HMDB0109504 RDKit 3D TG(18:0/a-25:0/i-16:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 -7.8080 10.3087 -8.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6098 11.2005 -8.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 10.4944 -8.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 9.6629 -6.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 9.0469 -7.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 8.1956 -5.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 6.9644 -5.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 6.2641 -4.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 4.9687 -4.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 4.3797 -2.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 3.0849 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 1.9736 -3.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 0.6359 -2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 0.5803 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6194 -0.6966 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -1.2687 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -1.8655 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -2.2298 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -2.3418 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -2.4595 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -2.7712 2.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -3.9998 2.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5847 -5.2812 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -6.2572 3.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -6.0624 4.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -5.0755 4.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -7.0283 4.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -6.8752 5.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -5.5240 5.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 -5.4175 7.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 -4.0311 7.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -3.0909 7.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 -1.6481 7.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.0326 6.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -0.9439 5.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -0.2856 4.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -0.6082 5.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -0.5795 6.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 0.7712 7.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 0.8152 8.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.8544 6.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -4.2764 1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -4.3343 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -4.1060 1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -4.6707 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -4.5638 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 -4.9425 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -4.1098 -2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -4.5466 -4.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 -3.8147 -5.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -4.0786 -5.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -3.3569 -6.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -3.5829 -6.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -2.9829 -6.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -2.9661 -4.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -2.1031 -3.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -0.6066 -4.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 0.1720 -3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 -0.0853 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 0.7437 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 0.5210 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 1.3043 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 2.8005 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8929 3.4603 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 4.9431 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 5.3302 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 5.6807 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 7.1672 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3439 10.4413 -7.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 9.2597 -8.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5061 10.5304 -9.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6324 11.9681 -7.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 11.7781 -9.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 11.2959 -8.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 9.9186 -9.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1306 10.4101 -6.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9038 8.9496 -6.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 8.5322 -8.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 9.9232 -7.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 8.7643 -5.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 7.8196 -6.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 7.1745 -5.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 6.2705 -6.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 6.0104 -4.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 6.9219 -3.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 5.1396 -3.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 4.2942 -4.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 4.2400 -3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 5.1021 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 3.1339 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 2.7766 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 2.1275 -4.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 1.8548 -3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9364 -0.1457 -3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 0.5973 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1199 0.8941 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 1.3699 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.4982 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -1.4980 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -2.0640 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -0.5063 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -1.4209 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -2.9136 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -2.8212 3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -1.8652 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -3.8490 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -5.7419 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 -5.1083 3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 -8.0547 4.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -6.9226 3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 -7.1470 6.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -7.6287 5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -5.3186 5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -4.7702 5.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -5.6311 8.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -6.1970 7.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 -3.7022 6.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 -4.0799 8.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -3.4046 8.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -3.1978 6.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -1.1127 8.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -1.7511 8.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 0.0552 6.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -1.4307 6.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -1.9886 4.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.4667 4.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 0.8790 5.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -0.2829 3.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 0.1251 4.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 -1.5833 4.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -1.4085 7.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -0.5918 6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 1.0629 7.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 1.8753 9.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 0.2454 8.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 0.4700 9.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 2.1938 5.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 1.4715 6.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 2.7368 7.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -3.9238 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -5.6680 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -5.1759 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -3.5141 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -4.7625 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -5.9982 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 -3.0709 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -4.1805 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -5.6402 -4.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -4.4249 -4.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -2.7354 -5.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -4.2423 -6.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -5.2178 -6.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -4.1746 -4.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -2.2711 -6.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -3.7489 -7.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 -4.7289 -7.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -3.2684 -8.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -3.4562 -6.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -1.9125 -6.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -2.6261 -4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 -4.0040 -4.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 -2.2263 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -2.2699 -3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -0.3585 -5.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -0.2616 -3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 0.0042 -3.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 1.2590 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 -1.1704 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.2181 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.4645 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 1.7961 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 -0.5617 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 0.8838 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 0.9742 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 1.1440 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 3.1041 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 2.9856 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 3.0232 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 3.1719 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 5.3522 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 5.5131 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 6.2091 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 4.4771 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 5.5762 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 5.4288 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 7.4716 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 7.3183 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 7.8207 1.8267 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 38 39 1 0 39 40 1 0 39 41 1 0 22 42 1 0 42 43 1 0 43 44 2 0 43 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 65 66 1 0 65 67 1 0 67 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 21104 1 0 21105 1 0 22106 1 1 23107 1 0 23108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 40134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 41139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 49148 1 0 49149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 66181 1 0 66182 1 0 66183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END