HMDB0109106 RDKit 3D TG(i-18:0/i-20:0/a-21:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 -6.3557 5.9192 1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7016 6.5141 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 7.8188 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8969 8.7710 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2759 7.9898 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9027 7.2769 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 5.8516 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6258 5.1462 -2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 5.0788 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 4.2823 -2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 4.1825 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 3.5285 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 2.0617 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 1.5514 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 0.0587 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -0.5791 2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -2.0771 2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 -2.6597 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -4.1297 1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -4.9895 2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -4.7745 3.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -3.6583 3.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -5.6853 4.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -5.6526 4.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -5.3799 4.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0030 -5.7741 5.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -5.7337 4.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -6.0537 5.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -6.3922 6.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 -6.0365 4.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 -5.6293 3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3931 -6.4301 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -5.7789 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -6.4661 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -6.5038 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -5.1571 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 -4.4034 -1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 -5.1214 -3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -5.3762 -3.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -4.1246 -3.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -4.6047 -4.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -3.4677 -4.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 -4.0953 -4.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -3.1101 -4.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 -2.0972 -5.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -2.4795 -3.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 -4.1079 3.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -3.8099 2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -4.7826 1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -2.4337 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -1.3968 2.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -1.1920 3.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -0.1457 4.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 1.2291 4.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 1.8437 3.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 3.2518 3.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 3.3557 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 2.6721 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 3.2258 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 2.5129 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 2.6374 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 1.9267 -2.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 2.2604 -4.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 3.5845 -4.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 4.7217 -3.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 6.0189 -4.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 5.8810 -5.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 7.1248 -3.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5768 6.3296 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 6.0099 3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3749 4.8021 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4025 5.7764 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1124 6.7136 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7764 8.2633 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3514 9.7565 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 8.8804 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 8.3179 2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4061 9.1481 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 7.8447 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7516 7.8783 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 7.5070 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5821 5.6320 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4047 5.2859 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 5.4088 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 4.0486 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 4.4562 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 6.0349 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 4.7916 -2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 3.2921 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 5.1994 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 3.6447 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 4.0938 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 3.5313 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 1.5236 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 1.8612 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 2.0655 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 1.6447 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 -0.0930 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -0.3455 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 -0.0970 3.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 -0.4255 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -2.4733 3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 -2.2534 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -2.2375 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -2.2345 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -4.4263 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -4.4473 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -6.0544 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 -4.9891 3.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -4.9422 5.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 -6.6474 5.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -6.1456 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -6.8485 5.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -5.1898 6.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 -7.0200 4.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3736 -5.3138 5.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7312 -4.5503 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 -5.6338 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 -6.3337 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 -7.4747 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -4.6884 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0335 -5.8999 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 -7.5272 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0512 -6.0357 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 -7.0552 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -7.0707 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -5.3079 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 -4.5072 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 -4.3180 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -3.3867 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -4.4193 -4.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 -6.0429 -3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -6.1448 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -5.8142 -4.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -3.5304 -4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -3.5845 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -5.1134 -5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -5.3167 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -2.7942 -4.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -2.9370 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 -4.7515 -3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -4.7470 -5.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 -3.7148 -4.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -1.7003 -5.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -2.4258 -6.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 -1.2081 -5.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -3.2842 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -1.7347 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -1.9580 -3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -2.1281 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 -2.3891 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 -0.4236 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 -1.6317 3.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -2.1560 4.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 -1.0130 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -0.4931 5.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 -0.1023 5.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 1.2632 4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 1.8788 5.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 1.2488 2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 1.9165 3.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 3.7634 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 3.8134 4.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 4.4543 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 3.0701 3.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 1.5903 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 2.8993 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 4.3176 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 3.0867 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 1.4315 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 2.9457 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 2.0220 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 3.6153 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 2.0451 -3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 0.7885 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 1.5022 -4.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 2.0047 -3.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 3.7818 -5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 3.5718 -5.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 4.5316 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 4.9281 -3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 6.1617 -5.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 5.2702 -6.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 5.4386 -5.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 6.8951 -6.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 8.1206 -4.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 7.1203 -3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 6.9140 -2.8288 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 44 46 1 0 25 47 1 0 47 48 1 0 48 49 2 0 48 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 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 24110 1 0 24111 1 0 25112 1 6 26113 1 0 26114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 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 45144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 46149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 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