HMDB0106672 RDKit 3D TG(a-17:0/i-17:0/a-25:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 7.4028 2.8137 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4551 1.7747 -1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7612 0.9564 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 1.8616 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4237 0.2847 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5807 -0.5554 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 -1.2858 1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -2.3082 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -2.0642 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -1.0547 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 -1.4093 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -0.3287 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 -0.7152 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 0.1823 1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 0.6815 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 1.5871 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 2.0188 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 2.8322 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 3.2838 -1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 4.0937 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0693 3.6685 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0664 3.4599 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8512 4.6024 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 5.3077 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 4.4469 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 3.2714 2.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 4.9296 2.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 3.9952 2.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 4.4264 3.0843 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8095 4.7806 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 5.7251 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 6.0336 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 5.4728 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 6.9657 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 7.1041 -2.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 5.7806 -3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 5.8780 -4.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 4.4939 -5.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 3.7631 -5.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 2.3530 -5.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 1.5595 -6.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 0.1634 -6.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.7096 -6.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -2.0683 -7.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -3.0436 -7.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -3.3870 -6.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 -3.9266 -5.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 -2.4497 -6.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 -3.0133 -4.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 3.3449 3.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 3.1007 4.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 4.0103 5.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 1.7724 5.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.4750 6.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.0260 6.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -0.4322 7.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -1.8929 7.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 -2.7655 7.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 -4.2122 7.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -5.0795 6.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -5.0967 7.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -5.9280 6.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -5.3593 5.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 -6.1978 4.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -5.5979 3.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -6.3452 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -5.6710 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -7.7704 2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 3.3987 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 2.4060 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 3.5336 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 2.2748 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 1.1012 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4820 0.1768 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7336 2.7399 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4424 2.2075 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0316 1.3938 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 -0.2604 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 1.1315 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3865 -1.3317 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0509 0.0084 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 -0.5703 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.8271 2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 -2.8734 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 -3.1308 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 -2.0186 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -3.0477 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -0.0030 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -1.1309 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -2.3530 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -1.4992 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 0.6173 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 -0.3288 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -1.1867 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -1.6563 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 1.0853 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.3698 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -0.1779 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 1.1542 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 2.5676 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 1.3445 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 1.1052 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 2.6073 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 2.1389 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 3.6607 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 3.8565 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 2.3750 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4332 4.2723 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 5.1591 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9883 4.3197 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4507 2.6715 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1107 3.0589 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4187 2.6080 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6333 5.4218 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 4.3077 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 5.8657 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 6.1099 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 3.0502 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 3.7534 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 5.2629 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 3.9160 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 5.3056 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 7.9928 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 6.6550 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 7.8534 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 7.5389 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 5.4937 -3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 5.0398 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 6.4422 -5.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 6.4340 -4.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 4.5618 -6.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 3.8552 -4.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 3.7156 -4.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 4.2742 -6.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 1.8941 -5.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 2.4359 -6.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 2.0644 -6.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 1.5182 -5.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 0.2798 -7.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3503 -0.3110 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 -0.2412 -7.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -0.7896 -5.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -2.5287 -6.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -1.9829 -7.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -4.0229 -7.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -2.7423 -8.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 -4.3495 -6.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -3.1200 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -4.4294 -5.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -4.6771 -4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -2.5326 -6.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 -1.4141 -5.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -2.7137 -3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2545 -4.1088 -4.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1527 -2.5727 -4.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 1.7486 4.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 0.9903 4.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 1.5270 7.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 2.1713 6.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 -0.0054 5.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 -0.5746 6.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 0.1125 8.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -0.4795 8.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.9827 7.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -2.2504 8.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 -2.7743 7.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -2.4434 6.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -4.5519 8.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -4.2372 6.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -6.1161 6.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -4.7378 5.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -5.4801 8.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -4.0617 7.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -5.9496 7.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 -6.9701 6.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -4.3172 5.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -5.3885 4.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -6.1336 5.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -7.2567 4.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -4.5489 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -5.6288 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -6.2887 3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 -4.7885 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -5.3782 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 -6.4283 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -7.8685 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -8.0804 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -8.4785 3.1533 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 31 32 1 0 32 33 2 0 32 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 46 48 1 0 48 49 1 0 29 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 28118 1 0 28119 1 0 29120 1 1 30121 1 0 30122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 47148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 49155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END