HMDB0107457 RDKit 3D TG(17:0/21:0/a-25:0)[rac] 200199 0 0 0 0 0 0 0 0999 V2000 5.9906 2.9835 -5.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 3.4618 -6.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 3.8069 -5.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 4.2774 -5.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 4.6409 -4.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 3.4730 -3.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 2.3305 -4.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 1.1020 -3.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 1.0970 -2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 1.8038 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 1.1670 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 1.9168 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 1.3388 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 2.1923 2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 1.5497 3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 2.1959 4.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 3.5111 4.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 4.7462 4.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 5.1750 5.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 6.4548 4.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 6.1647 3.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 4.9499 3.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 7.0029 2.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 6.4483 1.7419 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0565 7.3375 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 6.5920 0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 5.5482 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 5.4389 2.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 4.6402 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 3.6190 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 2.8168 2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 1.8224 3.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 1.1177 3.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 0.1468 4.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -0.5101 5.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 -1.4204 4.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.7500 3.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -2.9413 3.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -2.3284 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 -2.7857 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 -2.2299 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 -2.6298 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -2.0273 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -2.4611 -3.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 6.3725 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 5.5711 0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 5.3003 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 5.8260 -1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 4.4959 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 3.2507 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 2.5784 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 1.3464 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 0.0711 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -1.0300 -2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0931 -2.3653 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -2.7751 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -4.2662 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 -5.0554 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -5.0673 -2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -6.1438 -2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -6.1591 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -7.3721 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -7.5829 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 -6.6087 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -6.3965 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 -5.3853 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 -5.1175 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2402 -4.1406 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5048 -3.8077 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3780 -5.0256 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3195 -2.9061 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5855 -1.6458 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 2.3606 -6.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 3.8278 -5.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 2.3362 -5.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 4.3922 -6.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 2.6886 -7.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 2.8730 -4.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 4.5610 -4.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 3.5752 -6.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 5.2182 -6.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 5.4706 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 4.9478 -5.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 3.2531 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 3.9076 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 2.0318 -5.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 2.6448 -5.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 0.3111 -4.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 0.7229 -3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -0.0125 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 1.3483 -2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 1.4602 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 2.8810 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 1.0928 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 0.1294 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 1.9834 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 2.9487 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 0.3324 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 1.2937 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 2.2934 3.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 3.1946 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 1.4796 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 0.4487 3.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 1.4798 5.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 2.2218 5.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 3.7232 5.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 3.4069 3.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 4.9373 3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 5.5823 4.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 4.3480 5.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 5.4236 6.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 6.7609 5.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 7.2536 4.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 5.4611 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 8.2004 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 7.6704 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 5.1765 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 4.1298 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 2.9977 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5807 4.1483 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 2.1878 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 3.3924 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 1.0565 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 2.3316 4.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 1.9520 4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 0.7431 2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 -0.4917 4.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 0.7415 5.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 0.2986 5.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -1.1084 6.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 -0.9225 3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -1.5433 4.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -3.3220 3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -3.3825 4.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 -4.0823 3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -2.6797 3.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 -1.2375 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -2.6338 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -2.3424 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -3.8464 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -2.5496 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -1.1204 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 -3.7236 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7539 -2.3015 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 -2.2741 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -0.8985 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 -3.0666 -4.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -3.0064 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 -1.5583 -3.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 5.9874 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 7.4016 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 4.1979 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 5.1007 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 3.6114 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 2.6947 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 3.3638 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 2.4122 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 1.0634 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 1.4248 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 0.1590 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3403 -0.1735 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -0.7801 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6680 -0.9555 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -2.7139 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -3.1550 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -2.5905 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.2560 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -4.3824 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -4.7529 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -6.1538 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -4.8678 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 -4.0919 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -5.3271 -3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -6.1450 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -7.1162 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -6.2102 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -5.2824 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -7.2554 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -8.2448 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -7.8271 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 -8.5781 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 -5.6090 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 -6.9918 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 -5.9448 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -7.3301 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 -4.4274 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -5.7444 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8243 -6.0706 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 -4.6422 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6602 -3.2035 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4885 -4.4707 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3962 -3.2430 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2166 -5.0888 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8403 -5.9733 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8788 -4.9039 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5674 -3.4739 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2967 -2.6266 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0162 -1.8254 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2602 -0.7992 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8191 -1.3535 0.3865 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 2 0 21 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 1 0 41 42 1 0 42 43 1 0 43 44 1 0 24 45 1 0 45 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 69 70 1 0 69 71 1 0 71 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 24114 1 1 25115 1 0 25116 1 0 29117 1 0 29118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 49152 1 0 49153 1 0 50154 1 0 50155 1 0 51156 1 0 51157 1 0 52158 1 0 52159 1 0 53160 1 0 53161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 70193 1 0 70194 1 0 70195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END