HMDB0107793 RDKit 3D TG(a-17:0/a-25:0/a-21:0)[rac] 200199 0 0 0 0 0 0 0 0999 V2000 -3.4163 1.7015 5.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 1.5339 6.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 2.2079 7.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 3.6933 7.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 1.6511 8.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 0.1900 8.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -0.2946 9.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.7295 10.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 -2.7520 9.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -3.0402 8.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -2.0455 8.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.3749 6.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -0.4474 6.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 0.6390 7.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 1.4781 6.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 2.5834 7.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 3.3361 6.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 3.9759 5.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 4.6288 4.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 3.5634 3.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 4.0249 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 2.8191 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 3.1153 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 1.8747 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6817 2.0524 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8419 2.4140 -1.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8532 1.7941 -2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 1.8849 -3.8236 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3510 3.1858 -4.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 2.9776 -3.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 3.8144 -4.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 4.8995 -4.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 3.5825 -3.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 3.0350 -2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 1.6859 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 1.1750 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -0.1802 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -0.8987 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -1.2675 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.2008 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -2.6143 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 -3.6091 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -3.5550 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -3.3785 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 -2.1723 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -2.4009 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.2398 -3.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 0.0064 -2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 1.1909 -3.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 1.5694 -3.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 1.0327 -5.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 2.2281 -5.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 0.7548 -4.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 0.7926 -4.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 -0.1869 -5.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 -1.1421 -6.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -0.1131 -5.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -1.3389 -6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -1.2650 -7.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 -2.5420 -7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -2.6325 -8.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -2.4563 -7.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 -3.4297 -6.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -3.1548 -6.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 -4.1212 -5.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -3.9946 -4.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 -2.6725 -3.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7695 -2.6995 -3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7796 -3.0200 -4.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1448 -3.0013 -3.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8420 -2.0192 -5.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1925 -0.6379 -5.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 2.6134 5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 1.6758 6.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 0.8383 4.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 2.0686 5.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 0.4883 6.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7524 2.0322 8.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 3.9362 6.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 4.1641 7.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 4.1575 8.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 1.8143 8.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 2.2189 9.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -0.3482 8.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9851 0.1192 9.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 0.2611 10.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 0.0894 9.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -1.9364 11.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -1.9490 10.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -3.7545 9.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -2.6315 8.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 -3.5576 9.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -3.9470 8.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 -1.2651 8.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -2.6019 7.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -0.9597 6.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 -2.2179 6.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.0389 5.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -1.0469 5.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 1.2510 7.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 0.2486 8.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 1.9004 5.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 0.7822 5.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 2.1649 7.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 3.3057 7.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 4.0046 6.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 2.5254 5.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 4.7466 5.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 3.2634 4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 5.1357 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 5.3862 4.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 3.2120 4.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 2.7103 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 4.7574 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 4.5007 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 2.6254 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 1.9168 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 3.9055 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 3.4423 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 1.0628 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9461 1.6888 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1659 2.1427 -4.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5569 3.1929 -5.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 4.0624 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 4.4990 -3.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 2.8054 -4.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 3.7469 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 3.0295 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 1.6516 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.8922 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 1.1771 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 1.8578 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 -0.0284 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.8177 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -0.2851 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -1.8270 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -0.3254 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -1.7336 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -1.5049 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -3.0422 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -1.6856 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -3.0235 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -4.5293 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 -4.1398 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 -4.5880 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 -2.9041 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -3.5592 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -4.2607 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 -1.2364 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 -2.1751 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -2.7346 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2550 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -1.0846 -3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -1.4341 -4.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 0.2874 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -0.1830 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 2.0528 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 0.9087 -4.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 1.3401 -2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 2.6495 -4.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 0.1306 -5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 0.9090 -4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 2.1517 -6.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 3.1811 -5.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 2.3074 -6.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 0.6893 -5.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 -0.2409 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -0.0651 -4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 0.7749 -6.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -2.2428 -5.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -1.5158 -7.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 -1.0631 -6.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -0.4341 -7.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.3910 -7.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -2.6610 -8.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 -3.6492 -9.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -1.9323 -9.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -1.4006 -7.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -2.6167 -8.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -4.4740 -6.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -3.3051 -5.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -2.0906 -5.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 -3.3514 -6.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -5.1456 -5.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 -4.1808 -4.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 -4.3760 -5.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0444 -4.7454 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 -2.2470 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 -1.9301 -4.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 -1.7265 -2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8572 -3.4623 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6955 -4.0468 -4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9621 -2.7740 -4.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3874 -3.9800 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1830 -2.2464 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9209 -1.9680 -6.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 -2.3306 -6.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2327 -0.5697 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1769 0.0191 -5.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4551 -0.1973 -4.3536 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 2 0 31 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 49 50 1 0 49 51 1 0 51 52 1 0 28 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 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 69 71 1 0 71 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 22116 1 0 22117 1 0 23118 1 0 23119 1 0 24120 1 0 24121 1 0 28122 1 1 29123 1 0 29124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 49157 1 0 50158 1 0 50159 1 0 50160 1 0 51161 1 0 51162 1 0 52163 1 0 52164 1 0 52165 1 0 53166 1 0 53167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 70193 1 0 70194 1 0 70195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END