HMDB0046780 RDKit 3D TG(22:0/22:2(13Z,16Z)/O-18:0) 194193 0 0 0 0 0 0 0 0999 V2000 8.6711 0.7778 2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 1.5567 2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 0.7795 2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 -0.5254 3.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 -1.2796 2.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -2.5312 3.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 -3.7006 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -3.9972 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -4.6907 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -4.2974 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 -3.0498 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -3.2931 -2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -1.9244 -3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -2.1568 -4.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -2.6551 -5.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -1.5947 -5.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -2.2104 -6.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -3.1838 -5.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -2.3888 -4.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 -3.2244 -2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -2.5153 -1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -1.4468 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -0.2670 -1.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -1.4530 -0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -0.3755 0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0010 0.1216 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 0.6247 -1.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 1.1514 -1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 1.8419 -2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 2.4736 -3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 3.4748 -2.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 4.8348 -2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 5.1770 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 5.1620 -2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 5.3387 -2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 5.2943 -3.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 5.4347 -3.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 5.4532 -4.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 6.5793 -5.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 7.9168 -4.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 8.6268 -3.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 8.9591 -3.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 9.6897 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 10.9801 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 11.6200 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.4698 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 -0.4774 2.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -0.5221 3.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -0.5782 4.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 -0.5012 4.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -0.5808 6.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -1.8526 6.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -3.0475 6.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -4.3534 6.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -5.4966 6.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 -5.6396 5.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -6.8251 5.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 -7.0779 3.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3156 -5.8799 3.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 -6.0046 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -6.1392 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6980 -6.2564 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6348 -5.2010 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 -3.8119 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -2.9995 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -1.5470 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 -0.8859 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3848 0.5592 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7315 1.1701 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4468 0.4489 -2.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8273 0.3864 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4765 1.4715 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 -0.0780 3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5698 2.5062 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1631 1.8016 3.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 1.3989 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 0.6469 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9435 -1.1013 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -0.3349 4.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -1.3716 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -0.5639 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 -2.4424 4.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -4.5631 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -4.7289 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 -3.1101 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -5.6510 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -4.8840 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 -2.4050 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 -2.4309 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -3.7251 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -3.9718 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 -1.5523 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -1.3161 -3.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 -2.8243 -4.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -1.1552 -5.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -2.8299 -6.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 -3.6244 -5.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -0.8713 -6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 -1.0196 -4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -1.4039 -6.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 -2.7836 -7.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -3.6495 -5.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -3.9587 -4.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -1.6550 -3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -1.8321 -4.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 -3.9721 -3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.8892 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -3.3226 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -2.2378 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 0.5054 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 1.0317 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -0.5850 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 1.8320 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 0.3051 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 0.9576 -3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 2.3392 -2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 2.9302 -4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 1.6463 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 3.0064 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 3.6106 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 5.3176 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 5.4559 -3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 6.2368 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 4.5882 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 4.4128 -3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 6.1341 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 6.3829 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 4.6269 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 5.9913 -4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 4.2676 -3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 6.1871 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 4.4436 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 5.4815 -3.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 4.4706 -4.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 6.5439 -5.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 6.3011 -6.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 7.8413 -4.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 8.6166 -5.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 9.6808 -3.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 8.2519 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 8.1748 -3.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 9.7068 -4.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 9.9455 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 9.0595 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 11.7103 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 10.8944 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 11.5568 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 12.6968 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 11.1488 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 0.3643 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -1.4278 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -1.2612 4.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 0.4958 4.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 -0.5003 6.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 0.2664 6.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -1.7545 7.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -2.0318 6.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 -3.0511 5.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -2.9425 6.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -4.5760 6.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -4.2699 7.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 -6.4344 6.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -5.4014 7.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -4.7081 4.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -5.8436 4.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -7.7157 5.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 -6.6430 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1164 -7.9873 3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -7.2254 2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 -5.0010 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0166 -5.6048 4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6374 -6.9033 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6259 -5.1100 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 -7.1356 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -5.3422 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -7.2473 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9299 -6.3831 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2715 -5.5325 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4611 -5.1746 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -3.2727 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 -3.7485 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -2.9676 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -3.3223 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -0.9789 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 -1.5810 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2000 -1.3396 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3230 -0.8404 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 0.5879 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 1.1033 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6533 2.2427 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3598 1.0935 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1520 1.1110 -3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 -0.3793 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7867 -0.0194 -3.4952 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 22 24 1 0 24 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 25 46 1 0 46 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 67 68 1 0 68 69 1 0 69 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 21108 1 0 21109 1 0 25110 1 6 26111 1 0 26112 1 0 28113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 50152 1 0 50153 1 0 51154 1 0 51155 1 0 52156 1 0 52157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 67187 1 0 68188 1 0 68189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END