HMDB0067760 RDKit 3D TG(i-22:0/18:0/20:0) 191190 0 0 0 0 0 0 0 0999 V2000 6.0088 3.1832 -3.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 4.2667 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6030 4.8779 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 5.5589 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 6.0952 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 6.8331 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 6.0938 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 6.9717 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 6.3402 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 6.0233 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 5.4176 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 5.2010 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 4.6623 -2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 3.2746 -1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 2.9128 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 1.5498 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 0.5002 -2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 -0.9021 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -1.2958 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 -2.6720 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2391 -3.2525 -1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -3.4393 0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 -4.7317 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 -5.4883 2.0742 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8789 -5.2550 3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 -4.3246 4.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 -3.7554 5.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -4.1839 4.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9974 -2.7125 6.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -2.0319 6.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -1.1435 5.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 -0.3971 6.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 0.6126 5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 0.1520 4.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 1.3999 4.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 1.1180 2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 2.4231 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 2.3298 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 1.4002 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 1.2220 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 2.4194 -2.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 1.9475 -3.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 2.9919 -4.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 4.1754 -4.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 5.2432 -5.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 6.4426 -5.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 6.1785 -5.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 7.4983 -4.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 5.5616 -6.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -5.7841 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 -7.0901 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 -7.9718 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -7.6200 2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -6.7958 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -7.5915 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -6.8251 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -7.5506 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -7.1318 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 -5.7588 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -4.7288 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 -3.3054 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -2.7289 2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -2.9305 2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -2.3594 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -2.7643 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -2.3750 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 -2.8617 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -2.2542 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -0.7577 2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 3.1943 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 2.1543 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 3.1900 -4.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 5.0027 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 3.8002 -2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 4.0933 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4112 5.6213 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 6.4128 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 4.8043 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 6.7194 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 5.2099 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 7.3211 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 7.7096 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 5.2568 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 5.6737 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 7.9120 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 7.2967 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 5.4875 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 7.1142 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 6.9450 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 5.3196 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 4.5316 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 6.1873 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 6.1764 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 4.5488 -2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 4.6866 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 5.4066 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 3.3061 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 2.5650 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 3.6282 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 3.0851 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 1.4532 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 1.4318 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 0.5556 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1493 0.7729 -3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5293 -1.0966 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -1.5579 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 -1.0881 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 -0.6367 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -5.2836 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 -4.7766 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -6.5731 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0028 -5.1658 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9691 -6.3149 3.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 -1.9457 5.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6673 -3.2400 6.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 -1.5057 7.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 -2.8267 7.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.7816 5.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 -0.3942 5.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -1.1335 7.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 0.0484 7.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 1.2028 6.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 1.4240 5.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.6822 4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -0.1659 5.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 2.0227 3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 2.0189 4.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 0.7909 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 0.3816 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 3.0772 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 2.9854 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 1.9408 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 3.3149 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 1.6221 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 0.3761 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 0.4542 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 0.7431 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 3.2869 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 2.7298 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 1.5524 -3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.0595 -4.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 3.2563 -5.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 2.5412 -5.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 3.8375 -4.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 4.6057 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 4.8563 -6.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 5.5950 -5.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 7.1886 -6.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 6.8801 -4.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 5.5312 -4.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 7.9851 -5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 7.3678 -4.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 8.2423 -4.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 4.4433 -6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 5.8143 -6.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 5.8645 -7.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -8.5586 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 -8.0620 3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -5.8166 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -6.6632 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -7.7442 3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -8.5745 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 -5.8407 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -6.7059 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -8.6543 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -7.7428 3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -7.8674 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -7.3341 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6007 -5.5751 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 -5.7391 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -4.9528 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 -4.8942 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -3.2368 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 -2.6790 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -1.6588 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -3.1918 3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -2.3135 3.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 -3.9546 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -1.2555 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 -2.7517 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 -2.3895 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -3.8677 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -1.3190 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 -2.8731 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -3.9745 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -2.7016 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -2.6588 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -2.4447 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -0.2575 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -0.5895 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -0.2429 3.2257 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 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 47 49 1 0 24 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 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 23109 1 0 23110 1 0 24111 1 6 25112 1 0 25113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 47150 1 0 48151 1 0 48152 1 0 48153 1 0 49154 1 0 49155 1 0 49156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END