HMDB0067809 RDKit 3D TG(22:0/22:0/16:0) 191190 0 0 0 0 0 0 0 0999 V2000 2.6097 1.3888 7.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 1.7514 5.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 0.6325 4.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 0.9122 3.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 1.0602 2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 1.3224 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 0.1995 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -1.1015 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -2.2576 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -2.1422 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -1.9507 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 -1.8306 -3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -2.9358 -4.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 -3.0580 -4.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -4.3512 -5.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -4.5182 -5.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -3.6090 -6.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -4.0378 -7.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -3.5187 -8.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -2.1363 -8.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 -1.3677 -7.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 -1.0442 -6.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -0.2194 -6.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -1.5582 -5.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 -1.2460 -4.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.5445 -3.4288 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7563 -3.0103 -3.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 -3.1480 -2.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -4.2853 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -5.3678 -1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -4.1655 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -3.9238 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -5.0270 1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -6.3132 1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -6.0721 2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -7.2867 3.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 -7.0052 4.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 -5.9065 3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 -5.6243 4.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -4.4974 4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -4.1260 5.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 -3.0200 4.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -2.6031 5.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 -1.4973 4.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -1.0894 5.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -0.9482 -3.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 -0.0158 -3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 0.3457 -2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 0.5520 -4.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 1.3418 -3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 2.0461 -4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 2.7577 -3.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 3.6420 -2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 4.7501 -2.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 5.4885 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 6.5876 -2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 7.2222 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 8.2928 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 8.9032 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 7.7804 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 7.0963 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 5.9663 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 6.4568 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8468 5.2422 2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5001 5.6774 3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 4.4539 4.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0978 3.7342 3.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6377 2.5204 4.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5696 1.5056 4.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 1.1318 7.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 0.5245 7.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 2.3122 7.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.6955 5.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 1.7773 5.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 -0.3163 5.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 0.4610 5.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -0.0002 2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 1.8005 3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 0.1508 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 1.8848 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 2.2786 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 1.4040 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 0.0412 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 0.4609 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 -0.9938 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -1.3296 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -3.1477 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -2.5454 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -1.4383 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -3.1870 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.8106 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -1.0675 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -1.6818 -3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -0.8511 -3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -2.9614 -5.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -3.9485 -3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -2.2559 -5.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -2.8161 -3.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -5.2090 -4.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -4.4768 -6.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -4.3422 -4.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -5.5570 -5.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -2.5818 -6.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.7742 -7.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -5.1582 -7.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -3.7050 -6.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -3.9935 -9.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 -4.1281 -8.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -1.5010 -8.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -2.1181 -9.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 -0.3641 -8.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 -1.8546 -8.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -0.1357 -4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9559 -1.7394 -3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -1.0129 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 -3.4005 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -3.5812 -3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -3.2404 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -4.9946 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -3.0275 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -3.5451 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -4.7204 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 -5.2471 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 -6.7703 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -7.0300 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -5.7594 3.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -5.2117 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -8.0469 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -7.7749 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 -6.6292 5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -7.9003 4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -6.1517 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -4.9414 3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -6.5215 4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -5.3447 5.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 -4.7980 3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 -3.6397 4.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -3.6776 6.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 -4.9699 5.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -3.3358 3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -2.0988 4.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 -2.3443 6.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3796 -3.4953 5.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8441 -0.6371 4.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8832 -1.9158 3.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4293 -1.9160 5.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3197 -0.9353 6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1311 -0.1337 5.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 1.2428 -4.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -0.2180 -4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.7205 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 2.1065 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 1.3030 -4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 2.7804 -4.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 1.9214 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 3.2777 -3.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 4.1591 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 3.0393 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 4.3375 -3.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 5.4574 -3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 4.7642 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 5.9587 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 6.1701 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 7.3579 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 7.6542 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 6.3807 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 7.9597 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 9.1369 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 9.6433 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 9.3048 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 7.0769 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 8.2717 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 7.8154 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 6.7046 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 5.2806 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 5.3554 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 7.1510 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 6.9088 2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 4.5183 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 4.8357 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3236 6.3858 3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7524 6.1792 4.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 3.8093 4.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6155 4.8741 5.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9704 4.3832 3.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6409 3.3653 2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1526 2.8495 5.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3540 1.9970 3.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7920 0.4912 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5057 1.3972 5.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5898 1.8826 4.4444 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 26 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 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 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 20109 1 0 20110 1 0 21111 1 0 21112 1 0 25113 1 0 25114 1 0 26115 1 1 27116 1 0 27117 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 45148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 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