HMDB0051625 RDKit 3D TG(22:1(13Z)/20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 179178 0 0 0 0 0 0 0 0999 V2000 -1.9286 6.3449 -3.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 7.6003 -3.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 7.4264 -4.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 7.4068 -3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 7.5627 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 8.7441 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 8.7008 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 7.4441 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 7.7332 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 7.5968 1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 7.1379 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 6.8243 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 5.6374 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 4.4436 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 3.5602 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 2.3447 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1298 1.6165 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 0.4399 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7885 -0.3984 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1943 -1.5164 2.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9172 -2.3892 2.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -1.5262 2.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 -2.4549 3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -2.0307 3.3459 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8246 -3.0653 4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -2.6144 4.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -3.1717 4.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -4.2252 5.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 -2.4432 4.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -0.9903 4.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -0.1457 4.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.2760 4.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 1.9681 3.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 2.4990 2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 1.9329 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 1.3861 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 2.3123 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 1.7247 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8936 1.5813 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2112 0.9974 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 -0.0680 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -0.8991 -2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 -0.9334 -3.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -1.7298 -4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -1.7693 -6.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -2.5601 -6.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -1.9471 -6.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -2.7161 -7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -4.1430 -6.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -2.0098 2.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.9886 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 0.0051 2.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -0.9589 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -1.8301 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -1.7577 -2.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 -2.5962 -3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -3.6282 -3.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -4.1450 -3.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -5.5185 -3.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -5.8722 -2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -5.0365 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -5.7702 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -6.1872 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -5.9721 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -5.2545 2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -3.9872 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 -3.1189 2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5857 -3.6223 2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 -4.5875 3.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 -5.1542 4.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 -6.1103 5.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 6.1833 -5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 5.4578 -3.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 6.6260 -3.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 8.3905 -4.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 7.9318 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 7.3122 -5.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 7.2749 -4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 7.6494 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 6.5910 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 9.6755 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 9.6168 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 7.1467 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 6.6221 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 8.1011 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 7.8814 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 6.3668 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 8.0079 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6064 7.6556 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 5.4710 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 3.9608 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 4.7073 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 4.0016 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 1.7232 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5428 1.1596 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 2.1767 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 0.8432 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -0.1827 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4687 0.2366 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3298 -0.8810 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 -3.5108 3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -2.4145 4.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -1.0742 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -4.0241 3.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 -3.1047 5.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 -2.6400 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 -2.9074 4.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 -0.6229 4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -0.9392 5.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 -0.5764 5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -0.3020 3.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 1.2461 5.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 1.7915 4.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.3425 4.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 2.8177 4.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 2.9406 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 3.5963 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 1.0574 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 2.6432 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 0.3534 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 1.3408 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 2.5723 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 3.2778 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 2.2938 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 0.7051 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0898 0.9175 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 2.5836 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1160 1.5309 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5130 -0.4120 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 -1.9513 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -0.5926 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 0.1182 -4.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6305 -1.3471 -4.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 -1.1649 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 -2.7451 -4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -0.7455 -6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 -2.2484 -6.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 -2.6073 -7.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -3.5769 -6.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 -1.8037 -5.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -0.9284 -7.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -2.2222 -7.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -2.6610 -8.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -4.8488 -7.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -4.2287 -5.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -4.4533 -7.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.0989 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -1.4012 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -2.8627 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -1.4522 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -1.9609 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -0.6897 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -2.3278 -3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -4.1965 -4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -3.5299 -3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -4.2791 -4.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -6.2663 -3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -6.9024 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -4.9780 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -4.0370 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -5.9315 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 -6.7132 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -6.9340 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 -5.3151 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -6.0455 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -5.1471 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 -3.3476 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 -4.1508 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -2.6246 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -2.2025 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 -2.7221 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 -4.0094 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 -3.9174 4.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 -5.3344 3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3482 -5.6593 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4554 -4.3651 4.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -7.1006 5.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 -5.7484 6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3110 -6.2491 6.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 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 2 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 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 2 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 1 0 62 63 2 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 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 23101 1 0 23102 1 0 24103 1 1 25104 1 0 25105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 49146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 60158 1 0 61159 1 0 61160 1 0 62161 1 0 63162 1 0 64163 1 0 64164 1 0 65165 1 0 65166 1 0 66167 1 0 66168 1 0 67169 1 0 67170 1 0 68171 1 0 68172 1 0 69173 1 0 69174 1 0 70175 1 0 70176 1 0 71177 1 0 71178 1 0 71179 1 0 M END