HMDB0046712 RDKit 3D TG(22:0/20:3n6/20:1(11Z)) 189188 0 0 0 0 0 0 0 0999 V2000 -0.5191 -6.9449 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -7.6646 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -7.8289 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 -8.6278 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -8.0820 3.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -8.8367 5.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -8.2576 6.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.8304 6.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 -6.1532 7.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -5.2066 7.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 -4.6735 5.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -4.8553 5.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 -3.8827 4.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -2.4651 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 -1.9727 3.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -0.6095 3.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -0.3830 3.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -0.7310 4.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -0.2732 3.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 1.2049 3.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 1.8346 4.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 1.8876 2.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 3.2655 2.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2202 3.9028 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 3.4360 1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 4.0405 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 5.0111 -0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 3.4904 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 4.3682 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 4.9690 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 5.7785 -2.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 6.5084 -3.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4002 5.6923 -5.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 4.6403 -5.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 3.9312 -6.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 2.8385 -7.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 1.8649 -5.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 1.5207 -5.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3222 2.1208 -5.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8402 2.8126 -4.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 2.0448 -2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2390 1.1625 -2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9209 0.6043 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -0.3067 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -0.9609 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8696 -0.0208 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 3.9215 3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 3.5005 2.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 3.9527 2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4886 4.7694 3.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6675 3.6565 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3955 2.5155 2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 1.1833 2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 0.6820 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1089 -0.6726 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 -1.2527 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -0.5839 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 -0.4164 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -1.7410 -1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 -2.6294 -2.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -3.8901 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -3.9154 -3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -3.5113 -5.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -2.1828 -5.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -1.0617 -4.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 0.2057 -5.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 1.4548 -5.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 1.9696 -3.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 1.1908 -2.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 0.8164 -2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -0.0151 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -6.2294 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -7.5994 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -6.2792 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -8.6455 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -7.0783 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 -6.7919 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -8.2379 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -9.6990 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -8.6626 3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 -8.2166 3.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -7.0407 4.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -9.9355 5.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -8.9233 7.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -6.7837 7.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -6.2726 5.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -6.4972 8.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -4.7538 7.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -3.6070 5.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 -5.1505 4.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -5.8831 5.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -4.0833 4.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -1.9106 5.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.2239 5.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -2.0289 3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -2.6589 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 0.0707 3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -0.2469 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -0.8585 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 0.7091 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -0.3374 5.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -1.8586 4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -0.8165 2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -0.5213 4.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 3.5786 3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 3.6821 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 5.0007 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 2.4913 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 3.2152 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 3.7863 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 5.1807 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 5.6788 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 4.2000 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 6.5087 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 5.1007 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 7.2305 -3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 7.1646 -4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 5.1696 -4.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 6.3182 -5.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 5.0916 -5.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 3.8620 -4.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 3.5361 -6.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 4.6777 -7.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 2.3345 -7.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 3.3641 -7.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 1.3303 -5.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8446 0.7376 -4.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 2.8434 -6.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0329 1.2469 -5.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 3.6010 -3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7175 3.5045 -4.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2013 1.4623 -3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5898 2.7783 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 1.5649 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 0.2216 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1496 1.4870 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8144 0.0591 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6946 -1.1234 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 0.1997 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3287 -1.5871 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 -1.6854 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 0.8383 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8971 -0.5504 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9147 0.3560 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 3.7797 4.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 5.0153 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3249 4.5376 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5314 3.3887 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4043 2.4815 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 2.7798 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2149 0.4773 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 1.2938 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 0.7445 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 1.3953 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 -0.6378 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5937 -1.3463 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8359 -2.2964 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3908 -1.4922 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 -1.1099 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 0.4466 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 0.1137 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 0.2498 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -2.2680 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.5683 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 -2.9220 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -2.0906 -3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -4.3671 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -4.6341 -3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.4129 -2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -4.9970 -3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -4.2556 -5.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -3.7324 -5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -2.1983 -6.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -1.8325 -5.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -1.1967 -5.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -1.0139 -3.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 0.3405 -5.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 0.0927 -6.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 2.2433 -5.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 1.3296 -5.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 2.9712 -3.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 2.3117 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 0.3367 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 1.9016 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 0.2043 -3.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 1.7258 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -1.0792 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 0.0521 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 0.4061 -0.7380 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 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 1 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 2 0 26 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 2 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 23 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 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 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 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 23105 1 1 24106 1 0 24107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 64173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 67180 1 0 68181 1 0 68182 1 0 69183 1 0 69184 1 0 70185 1 0 70186 1 0 71187 1 0 71188 1 0 71189 1 0 M END