HMDB0110365 RDKit 3D TG(19:0/16:0/22:0) 182181 0 0 0 0 0 0 0 0999 V2000 -11.0396 2.1346 -2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1627 1.3672 -2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7819 1.9675 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9140 1.2011 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5448 1.8426 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5523 1.1732 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 1.8100 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 1.8804 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 0.8100 -2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -0.1506 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 -1.0380 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -1.8983 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -2.7751 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -3.6676 -2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 -4.8754 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -5.0142 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -5.1218 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 -5.2053 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 -5.4532 2.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -4.4293 2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -4.9437 3.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -4.2246 4.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -4.7321 5.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -3.0343 3.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -2.5605 4.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -1.2810 3.5916 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4463 -1.3845 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.0929 1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 0.1166 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -0.8743 -0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 1.4773 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 1.3638 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 2.6766 -2.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 2.5480 -4.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 1.4621 -4.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 1.4260 -6.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 0.3514 -7.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 0.4853 -7.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -0.6691 -8.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -0.6947 -8.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -0.7355 -7.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 -1.7884 -6.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -3.1910 -6.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -3.8715 -7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 -4.0151 -6.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -4.8986 -5.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -5.0217 -4.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -5.9107 -3.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -0.7523 4.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 0.4252 4.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 1.2595 4.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 0.6422 5.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 0.9960 4.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 2.2451 3.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 2.4551 2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 3.7755 1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 5.0060 2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 5.4216 3.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 4.6338 4.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 4.3566 5.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 5.6702 6.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 5.4569 7.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 4.6754 8.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 4.4289 9.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 5.6551 10.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 6.5499 10.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9275 1.7572 -4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1053 2.0298 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7814 3.1993 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1202 0.3284 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5806 1.3226 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3654 1.8807 -3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7748 3.0303 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3803 1.3208 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8588 0.1211 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6947 2.9010 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 1.8848 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 1.4844 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 0.0930 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 2.9229 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 1.5038 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 2.5633 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 2.6199 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 0.1856 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 1.2602 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 0.4760 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -0.7953 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -1.7112 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -0.4439 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -2.4436 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -1.2181 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 -2.1903 -3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -3.4116 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -3.9674 -3.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -2.9847 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6412 -5.3510 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -5.6868 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 -4.1961 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 -5.9609 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -6.1414 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -4.3950 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 -4.2987 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 -6.0615 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 -5.5091 3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 -6.4710 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -4.3549 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 -3.4402 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -6.0202 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -5.0793 4.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 -3.3758 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 -2.5832 5.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -0.5005 3.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 -1.9014 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -1.8785 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 1.8348 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.2422 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 1.0600 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 0.5616 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 3.4511 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 3.0239 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 3.5178 -4.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 2.3647 -4.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 0.4644 -4.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 1.6990 -4.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 2.4093 -6.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.3016 -6.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 -0.6711 -6.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 0.4356 -8.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 0.4638 -6.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 1.4686 -7.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -1.6062 -7.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.4132 -9.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 0.2818 -8.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -1.4572 -9.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 0.3037 -6.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -0.7608 -7.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -1.5488 -5.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -1.6653 -5.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -3.8385 -5.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -3.2230 -7.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -3.5118 -8.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -4.9461 -7.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -3.0691 -6.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -4.5432 -7.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 -4.4331 -4.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -5.8877 -5.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -3.9877 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -5.2969 -5.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -6.9684 -3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -5.8425 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -5.7179 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 1.4462 6.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 -0.2657 5.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2577 1.0239 4.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 0.1229 3.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 3.1413 4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2693 2.1978 2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 1.6753 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 2.3086 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 3.8123 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 3.7800 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 5.8836 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 4.9838 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 6.5120 3.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 5.5517 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 3.7626 3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 5.2939 4.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 3.8565 6.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 3.6932 5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 6.2531 5.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 6.2012 6.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 6.4783 7.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9267 5.0287 7.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 3.6922 8.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 5.1564 8.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 3.8747 10.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 3.7789 9.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 6.2321 10.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 5.3007 11.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 5.9480 11.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 6.9924 11.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 7.4223 10.2431 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 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 2 0 29 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 26 49 1 0 49 50 1 0 50 51 2 0 50 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 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 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 0 25111 1 0 26112 1 6 27113 1 0 27114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 1 0 48149 1 0 48150 1 0 48151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 64177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END