HMDB0094638 RDKit 3D DG(a-25:0/i-24:0/0:0) 159158 0 0 0 0 0 0 0 0999 V2000 2.3541 0.1384 -3.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 0.7076 -3.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 -0.2213 -4.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 0.6443 -4.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -1.3107 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 -2.2901 -2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -3.3276 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -4.4170 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -3.8807 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -5.0543 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -5.7362 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -4.9299 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -4.6965 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -3.9837 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -2.5457 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -1.6499 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -0.1996 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 0.7089 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 0.8758 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 1.5905 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 1.7095 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 2.5593 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 2.6285 2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 1.2666 2.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 0.8764 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -0.2912 1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 1.8605 0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 1.6895 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 2.9883 -1.0958 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4036 3.9222 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 5.1813 -0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 3.4817 -1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 3.8372 -2.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 3.7182 -3.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 4.3401 -3.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 4.2559 -2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 4.6865 -3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 4.5544 -2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 4.8528 -2.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 4.6435 -1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 4.7674 -2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 4.5139 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 4.4986 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3464 4.2551 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 2.9809 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7195 2.6473 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 1.4227 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 0.9292 3.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9628 -0.2244 4.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5888 -0.8150 5.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 -1.8903 6.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5031 -3.0292 5.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 -4.1004 5.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 -5.2382 4.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 -6.3097 5.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -5.7502 6.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 -7.3758 4.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 -0.8719 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 0.1202 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 0.7852 -3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 1.5142 -4.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 1.2766 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -0.6456 -5.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 0.9761 -3.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 1.4906 -5.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 -0.0641 -5.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 -1.9150 -4.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9275 -0.9421 -2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -2.7910 -3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -1.8000 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 -2.7959 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -3.7027 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 -5.0071 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -5.1124 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -3.4578 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -3.1246 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -4.6692 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -5.7674 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -6.6069 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 -6.1522 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -3.9523 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -5.5264 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -5.6811 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -4.1728 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -4.1361 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -4.5326 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -2.3394 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -2.2927 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -1.7338 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 -1.8737 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -0.1842 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 0.0394 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 1.7395 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 0.3307 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 1.5532 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -0.0594 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 2.5937 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 1.0291 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 0.6866 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 2.2338 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 3.6016 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 2.1869 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 3.3604 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 2.9148 3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 1.3694 3.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 0.5605 3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4817 1.1450 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 0.9948 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 2.8702 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3799 3.4631 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8149 3.9439 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1815 5.3575 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 5.4311 -3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 3.8226 -4.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 4.8844 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 3.2197 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 5.7718 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 4.1087 -4.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 3.5239 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 5.2541 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 4.1575 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 5.9065 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 5.4461 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 3.6577 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 5.7867 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 4.0311 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 3.5125 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 5.3428 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 5.5048 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 3.7678 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 5.1154 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3815 4.1317 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 3.1615 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8100 2.1397 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7697 2.4306 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6437 3.4907 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 1.6126 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0951 0.6145 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 0.5484 3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8493 1.6984 4.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 -0.9970 3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 0.1371 4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8530 -0.0246 6.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5894 -1.2810 5.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8184 -1.4468 6.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3068 -2.2731 7.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4763 -3.4350 4.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 -2.6678 4.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -3.7005 6.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 -4.5101 6.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3179 -5.7453 4.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 -4.9228 4.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -6.7130 6.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -4.8972 5.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 -6.5501 6.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -5.4503 7.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -8.2725 4.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 -7.6521 4.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 -6.9865 3.6372 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 3 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 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 33 34 2 0 33 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 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 22101 1 0 22102 1 0 23103 1 0 23104 1 0 24105 1 0 24106 1 0 28107 1 0 28108 1 0 29109 1 6 30110 1 0 30111 1 0 31112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 56154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 57159 1 0 M END