HMDB0109439 RDKit 3D TG(18:0/i-24:0/a-15:0)[rac] 182181 0 0 0 0 0 0 0 0999 V2000 4.2168 8.4981 7.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 7.4565 7.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 6.0729 7.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 5.9454 6.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 4.5655 5.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 3.5504 6.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 2.1470 5.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 2.0431 4.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 0.6405 3.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -0.4085 4.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -1.7710 3.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -2.8739 4.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -4.2517 3.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -5.1091 4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -4.9903 3.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -3.8332 4.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 -4.2598 3.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -3.1214 3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -3.2501 4.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 -1.9108 2.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -0.7889 3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 0.3745 2.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4648 -0.1068 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 0.8741 -0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 0.5392 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -0.6484 -1.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 1.4647 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 0.9992 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 1.0372 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 0.6678 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9845 -0.6830 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -1.3126 -3.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -2.6934 -3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 -3.4466 -4.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -3.7656 -4.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -4.5261 -6.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -3.7660 -7.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 -4.5982 -8.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 -2.4563 -7.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -1.6699 -8.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 1.4033 2.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 2.6164 3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 2.8558 3.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 3.6140 3.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 4.8233 2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 4.5392 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 3.7930 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 4.4312 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4528 3.5610 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 2.2346 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 2.3791 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 1.0720 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 0.0025 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 -1.2684 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 -2.4818 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1696 -3.0870 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4872 -2.3820 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9459 -3.2681 -2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2161 -2.6348 -3.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 -3.4779 -4.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9748 -2.7848 -5.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -3.4986 -7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -3.6570 -7.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -2.4558 -7.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -2.8982 -7.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 -1.4314 -6.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 9.2215 8.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 8.0781 7.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 9.0659 6.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 7.5482 7.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 7.4283 9.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 5.3660 7.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 5.7991 8.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 6.1508 5.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 6.7334 5.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 4.5754 4.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 4.3495 6.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 3.6805 5.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 3.5684 7.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 1.9071 6.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 1.3931 6.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 2.7013 3.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 2.3344 3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 0.3776 4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 0.5981 2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -0.4103 5.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -0.2113 3.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 -1.7035 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 -1.8574 4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -2.7483 5.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 -2.6203 3.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 -4.8031 4.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -4.3322 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 -5.3187 5.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -6.1827 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -5.2959 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -5.8916 4.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -3.4841 5.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -2.9375 3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -5.0748 4.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 -4.6565 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -0.4337 4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -1.0390 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 0.6776 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 -0.5859 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -0.9467 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 2.4786 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 1.5750 -3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 1.7779 -3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 0.0681 -3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 0.3604 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 2.0804 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 0.8884 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 1.4601 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 -0.7616 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -1.3999 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.7395 -4.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 -1.6116 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -3.2564 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 -2.4699 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6699 -2.9372 -5.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6977 -4.4249 -4.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -2.8540 -4.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -4.4498 -4.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 -5.5278 -6.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -4.7868 -6.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 -3.6062 -7.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -4.2333 -9.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 -5.6646 -8.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 -4.3828 -9.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -2.6883 -7.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -1.8619 -6.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 -2.3193 -9.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -0.7696 -8.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -1.3898 -8.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 3.1394 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 3.9642 4.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 5.4956 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 5.3195 2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 5.5431 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 4.0532 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 2.7417 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 3.6519 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 5.3839 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 4.7158 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4333 4.0629 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 3.3610 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 1.6759 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3867 1.6547 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2360 2.7230 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 3.1137 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 0.7147 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 1.2042 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9144 0.3933 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3333 -0.0837 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1932 -1.0247 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 -1.5225 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4447 -3.2699 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6691 -2.2931 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6279 -4.1204 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 -3.2668 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6323 -2.3921 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 -1.3652 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8727 -3.4619 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5140 -4.2032 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7650 -1.6004 -3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3261 -2.5200 -3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2360 -4.4428 -4.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 -3.6546 -4.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1114 -2.8709 -5.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7577 -1.7213 -5.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9456 -4.5180 -7.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8748 -2.9933 -7.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8017 -4.3185 -8.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -4.2566 -6.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -1.9849 -8.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 -2.0823 -7.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -3.1480 -6.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -3.7932 -8.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 -1.0056 -6.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -1.8751 -5.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 -0.5864 -6.6096 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 2 0 18 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 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 37 39 1 0 39 40 1 0 22 41 1 0 41 42 1 0 42 43 2 0 42 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 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 64 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 21102 1 0 21103 1 0 22104 1 1 23105 1 0 23106 1 0 27107 1 0 27108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 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 38128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 40135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 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 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END