HMDB0115926 RDKit 3D PA(i-24:0/17:0) 140139 0 0 0 0 0 0 0 0999 V2000 -19.2500 1.5466 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3259 0.6117 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9056 -0.5395 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1506 -1.6092 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8625 -1.5621 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5328 -0.9162 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5728 0.5033 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7773 1.4790 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3078 1.4355 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7078 0.1966 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1821 0.2917 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5947 -0.9602 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0801 -0.9502 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 0.1665 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9391 0.0638 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 1.1374 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 1.0114 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 2.0336 -0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 -0.1926 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 -0.2128 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9005 -1.0294 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 -1.0326 -0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -1.6328 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -2.2841 -2.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -1.4513 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -0.3010 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 1.0155 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 1.7459 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 1.0109 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 1.9544 -1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 2.5777 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 1.6756 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 0.7825 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 1.3475 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6785 2.1341 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1024 2.6680 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1798 1.6733 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4841 2.4502 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6988 1.6473 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0023 0.5728 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2949 -0.1478 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2942 -0.7689 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6297 -1.4821 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5653 -2.0465 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7901 -2.8058 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0125 -3.9889 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0327 -1.9525 1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -0.8743 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 -2.1877 1.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 -2.8450 2.8994 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.5491 -3.4829 3.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 -3.9800 3.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 -1.6066 4.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2274 2.5251 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.2539 1.1115 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8585 1.5855 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7444 0.4047 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4172 1.2871 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2491 -0.1279 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7873 -0.9419 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8719 -2.0916 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1492 -2.5092 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5333 -2.6772 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0803 -1.2617 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4045 -1.3355 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6826 -1.4474 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1086 0.5939 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6098 0.8772 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0813 1.5082 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0673 2.5092 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9169 2.3220 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8689 1.5444 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0116 0.1127 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9659 -0.7335 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9306 0.3963 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8779 1.2237 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9711 -1.8013 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9141 -1.1325 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8385 -0.8939 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 -1.9359 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8384 1.1552 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5587 -0.0133 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5848 -0.9081 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6824 0.0051 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 2.1452 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3027 1.1043 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 0.8158 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -0.6137 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -2.0722 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -2.3647 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -1.3795 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5899 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -0.2342 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 1.6844 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 0.9092 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 2.6601 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 2.1892 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 0.6394 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 0.2356 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 1.3101 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 2.7041 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 3.3816 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 3.2328 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 1.0015 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 2.3145 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1570 0.0839 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7505 0.0409 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 1.9394 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1429 0.4679 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 1.5518 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0108 2.9987 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2494 3.2944 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1030 3.4132 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1781 1.0103 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0649 1.0498 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6356 3.0437 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3690 3.1727 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5616 2.3750 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6398 1.2014 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2060 1.0724 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1505 -0.1067 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5173 -0.8619 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0967 0.6411 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5058 -1.5136 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2107 0.0169 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4049 -0.7139 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6931 -2.2845 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7031 -2.7412 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3984 -1.2110 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6080 -3.2155 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0098 -3.9022 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2160 -4.0421 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0321 -4.9554 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8762 -2.6421 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9191 -1.1897 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3028 -1.4760 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 -0.7690 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -0.3279 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 -3.6269 2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -1.1084 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 20 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 20 87 1 1 21 88 1 0 21 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 46131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 52139 1 0 53140 1 0 M END