HMDB0094618 RDKit 3D DG(a-25:0/18:0/0:0) 141140 0 0 0 0 0 0 0 0999 V2000 -14.0998 -0.2382 -4.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4842 -0.6476 -3.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8841 -0.4600 -2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1902 -1.2207 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7380 -0.9387 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1369 -1.7591 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8101 -1.4399 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8384 -0.0817 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6382 0.6222 2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5328 0.8925 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4751 1.7085 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9432 1.0107 3.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2810 -0.2926 3.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0416 -0.5880 2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7151 -0.5559 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7940 0.6458 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0440 1.8498 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 1.6202 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 2.5480 1.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 0.4992 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 0.4547 0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2625 -0.6920 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9394 -0.4951 2.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7186 0.1836 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 0.2269 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 1.3482 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 2.4400 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 1.4471 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 0.1302 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 0.2494 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 1.2042 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 0.7154 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 1.6242 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 1.9386 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 0.9483 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -0.0922 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 -0.9823 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -1.9315 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0638 -1.4269 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7196 -2.5417 -2.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2402 -2.0802 -4.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3302 -1.0938 -4.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 -1.4010 -3.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0269 -1.7158 -2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7588 -0.6508 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1810 -1.1905 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9311 -0.1805 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6814 1.1087 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3143 2.0044 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1807 0.9033 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5792 0.3506 2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6480 0.4597 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4365 -1.1072 -4.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1217 0.3520 -5.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1800 -0.0524 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5994 -1.7375 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0195 -0.5806 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7903 0.6719 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7435 -1.0105 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3919 -2.3205 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2099 -1.3525 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5143 0.1144 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3504 -2.8473 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0786 -1.6199 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2715 -2.0827 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8481 -1.9292 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3762 0.5940 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6027 -0.0006 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9040 1.5916 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2049 0.0160 3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8532 1.5509 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0341 -0.0139 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8018 2.1907 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1461 2.5560 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1614 1.7467 3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7491 1.0086 4.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0886 -1.0504 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2326 -0.6677 4.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1467 -0.0759 3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7727 -1.6892 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2910 -1.3667 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 -0.9613 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7917 0.9303 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2538 0.3400 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4226 2.2809 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1777 2.6599 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.3600 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -0.7380 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -1.6601 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 0.1859 3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.8823 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -0.8583 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.2548 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 1.7566 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.3456 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 -0.5570 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 0.5151 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -0.7542 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 1.2486 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 2.2053 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -0.3406 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 0.7968 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 1.3447 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 2.6135 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 2.6105 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4780 2.7066 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0233 1.5756 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 0.5707 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7861 0.3960 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -0.7650 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9462 -1.6286 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0192 -0.3625 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 -2.6202 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 -2.6534 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0989 -1.2783 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5879 -0.5051 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8837 -3.3145 -2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 -3.0592 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6118 -2.9968 -4.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3603 -1.7640 -4.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 -0.0870 -3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4349 -0.8401 -5.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0402 -2.2952 -4.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3433 -0.5373 -3.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5945 -2.6762 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1569 -1.9535 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2909 0.2986 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6985 -0.4071 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5286 -2.0599 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2197 -1.5637 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8586 0.0495 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2358 -0.6263 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4676 1.6446 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0286 1.3613 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2031 2.6199 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4359 2.6220 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6579 1.8925 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5640 0.2366 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9554 0.7618 3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6264 0.6092 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4913 -0.7491 2.5061 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 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 21 87 1 1 22 88 1 0 22 89 1 0 23 90 1 0 24 91 1 0 24 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 49134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END