HMDB0069305 RDKit 3D TG(i-24:0/i-18:0/22:0) 203202 0 0 0 0 0 0 0 0999 V2000 5.8131 4.2564 3.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4997 4.2152 4.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 4.3787 5.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 3.3220 5.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 3.5085 6.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 4.6865 7.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 4.9077 6.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 5.0866 4.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 6.2748 4.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 6.3515 2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 7.5101 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 7.6616 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 6.4209 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 6.5106 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 6.8577 -2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 6.9676 -3.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 5.7410 -4.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 4.6586 -4.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 3.4224 -4.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 2.3761 -4.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 1.8807 -3.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 0.9062 -3.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 0.5639 -2.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 0.3328 -4.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -0.5884 -5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 -1.0871 -6.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6826 -1.7574 -6.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -0.8966 -6.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 -1.1243 -6.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 -2.2376 -6.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 -0.0924 -5.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3982 -0.4220 -5.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8038 -1.4890 -4.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2924 -1.2248 -3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8729 -2.2431 -2.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2507 -1.9938 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8674 -2.8314 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2332 -2.7045 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 -3.2597 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 -3.1213 2.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 -3.8616 2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -3.7976 3.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 -2.4191 4.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -1.9180 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -0.5863 3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 0.4490 3.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 1.8118 4.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 2.2262 3.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 2.3019 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 3.3119 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 3.2043 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 1.8107 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 4.2035 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -1.8203 -6.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.3678 -7.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -0.2205 -8.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -2.1858 -8.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -2.1786 -7.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 -2.7595 -6.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -2.8485 -4.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 -3.4371 -3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -4.8245 -3.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -5.3995 -2.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -4.6054 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -5.1173 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 -5.2178 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -5.7290 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -5.8840 2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -6.8685 2.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -7.1260 3.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -7.6328 4.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -6.7699 5.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -8.0435 6.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5869 3.9621 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4832 5.2487 2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 3.4577 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1904 5.1092 4.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 3.3174 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 4.1441 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 5.3977 5.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 2.3204 5.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 3.1852 4.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 2.5798 6.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 3.3563 7.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 4.6764 8.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 5.6563 7.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 4.1329 6.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 5.8906 6.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 4.1725 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 5.2746 4.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 6.1853 4.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 7.2276 4.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 6.5361 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 5.3709 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 8.4202 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 7.3612 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 8.5654 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 7.8431 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 6.1721 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 5.5865 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 7.3510 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 5.5244 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 7.8439 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 6.1172 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 7.2980 -3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 7.7806 -3.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 5.9996 -5.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 5.3283 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 5.0329 -4.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 4.3512 -3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 3.7337 -5.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 3.0178 -4.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 2.7351 -5.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 1.5097 -5.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 2.6980 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 1.3226 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -1.3817 -4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -0.0999 -4.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 -0.1391 -7.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -2.6607 -6.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 -2.1039 -7.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 0.3559 -4.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9236 0.7767 -6.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7606 -0.7886 -6.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0512 0.4779 -5.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9347 -1.4411 -4.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5547 -2.5109 -4.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 -1.4135 -3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4452 -0.1759 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9569 -2.2673 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4543 -3.2409 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1566 -2.1907 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3786 -0.9023 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9664 -3.8934 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9301 -2.4632 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7864 -3.2603 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1856 -1.6404 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 -4.3668 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -2.7552 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 -2.0755 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7319 -3.5934 3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -4.9126 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 -3.4250 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -4.4681 3.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 -4.2131 4.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 -1.7454 4.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -2.4144 5.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -1.7389 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -2.6857 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -0.6197 4.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -0.2661 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 0.4857 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 0.1662 4.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 2.5720 4.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 1.6970 5.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 3.2708 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 1.6185 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 2.5963 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 1.2876 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 3.2927 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 4.3177 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 3.3519 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 1.3635 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 1.9113 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.1485 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 3.7231 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 5.0729 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 4.5695 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -1.7821 -9.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -3.2375 -8.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -1.1831 -7.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -2.8562 -7.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -2.0622 -5.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -3.7534 -6.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -1.8555 -4.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 -3.4971 -5.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -3.5142 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -2.7381 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 -5.5397 -4.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 -4.8739 -4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -6.4197 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -5.5738 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -3.5482 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -4.5130 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 -6.1399 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -4.4537 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -5.9699 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -4.2396 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -6.7650 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -5.0553 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -4.8722 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -6.1927 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -7.8087 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -6.5110 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -7.8838 3.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -6.2065 4.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 -8.6142 4.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -5.6867 5.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -7.1211 5.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 -6.7885 6.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -7.1912 6.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -8.8787 6.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 -8.3618 5.7302 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 26 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 70 71 1 0 71 72 1 0 71 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 25117 1 0 25118 1 0 26119 1 6 27120 1 0 27121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 50160 1 0 50161 1 0 51162 1 0 52163 1 0 52164 1 0 52165 1 0 53166 1 0 53167 1 0 53168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 70196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END