HMDB0068337 RDKit 3D TG(22:0/i-18:0/i-21:0) 194193 0 0 0 0 0 0 0 0999 V2000 -3.7292 -3.7063 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -2.6585 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 -1.2594 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9035 -1.0427 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 0.4040 2.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 0.5883 4.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5274 1.9696 4.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 2.5815 5.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 3.9440 5.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 4.7599 5.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 6.0555 6.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 7.0403 7.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 7.7176 6.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 8.5461 5.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 9.2839 4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 10.1790 3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 9.5713 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 8.6542 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 8.0532 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 7.1724 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 6.4285 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 5.5538 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 5.7594 -1.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 4.5428 -2.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 3.7878 -3.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 3.0416 -1.9956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2197 1.8121 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 1.1053 -0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 0.0116 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -0.3523 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -0.7162 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -1.6749 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -2.4430 2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -3.4564 3.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -4.4225 2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -5.1139 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 -5.9727 1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -6.5256 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -7.4948 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -7.1776 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -8.1165 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 -7.9906 -3.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -8.9208 -4.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -8.7989 -5.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -9.1492 -5.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -8.9479 -6.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -9.8012 -7.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -9.5090 -8.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -8.0234 -9.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -9.7405 -8.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 2.4465 -2.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 2.7674 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 3.5514 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 2.4274 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 2.8366 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 1.8258 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 2.1515 2.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 3.3055 3.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 2.8015 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 3.7050 2.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 2.8279 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 3.3147 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 4.5002 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 4.7147 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 3.5226 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 3.2918 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 2.1265 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 2.0222 -2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 0.9021 -3.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 1.7384 -2.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -3.5964 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1249 -4.6902 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 -3.8108 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -2.7349 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 -2.9525 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 -0.5530 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 -1.0197 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -1.7340 3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9922 -1.2854 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 0.7368 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 0.9943 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1733 -0.1538 5.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6071 0.3196 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 2.0674 5.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 2.6294 4.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 2.5421 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5917 1.9145 5.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 4.5044 4.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 3.8055 6.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 4.8651 5.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 4.2698 6.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 6.5294 5.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 5.7183 7.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 6.5834 7.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 7.8673 7.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 8.4848 6.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 7.0777 5.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 7.8372 4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 9.2254 5.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 8.5706 4.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 9.9455 5.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 10.6908 3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 11.0311 3.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 10.4195 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 9.0345 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 7.8012 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 9.1876 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 7.5868 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 8.9487 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 6.4683 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 7.8812 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 5.9341 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 7.2228 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 4.3875 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 3.0175 -3.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 3.6590 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 1.2145 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 2.1753 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 -1.2420 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -0.0164 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 -1.0187 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -2.2875 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -1.6697 3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -2.8326 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -3.9905 4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -2.9089 4.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -5.2133 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -3.9679 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 -5.7793 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -4.4144 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -6.8626 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -5.4278 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 -5.6197 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 -6.9248 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -7.7050 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -8.5387 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 -7.4196 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -6.1625 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 -9.1635 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -7.7608 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 -6.9334 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -8.2640 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -9.9508 -3.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -8.6228 -4.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -9.4967 -6.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -7.7680 -5.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -8.5928 -4.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -10.2328 -4.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 -9.2092 -6.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -7.8753 -6.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -9.5929 -7.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 -10.8733 -7.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -10.1300 -9.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -7.8952 -10.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 -7.4265 -8.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -7.6998 -8.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -10.7508 -8.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 -8.9082 -7.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 -9.6165 -9.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 1.3086 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 2.8807 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 3.8175 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 2.8407 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 0.8639 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 1.6002 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 1.2878 3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 2.3990 3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 3.5021 4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 4.1697 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 1.9202 3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 2.3251 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 3.9262 3.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 4.5967 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 1.9082 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 2.4644 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 3.5811 3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 2.4730 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 4.3897 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 5.3925 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 4.9554 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 5.5650 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 2.6495 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 3.8897 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 3.0039 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 4.2024 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1739 2.1929 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 1.1581 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 2.9596 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 1.1167 -4.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 0.7259 -4.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 -0.0717 -3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 2.7172 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 1.1219 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.2325 -3.7200 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 26 51 1 0 51 52 1 0 52 53 2 0 52 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 68 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 25114 1 0 25115 1 0 26116 1 1 27117 1 0 27118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 48153 1 0 49154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 50159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 67187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END