HMDB0051833 RDKit 3D TG(22:1(13Z)/20:4(8Z,11Z,14Z,17Z)/22:1(13Z)) 191190 0 0 0 0 0 0 0 0999 V2000 -6.7895 -4.3676 6.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2758 -4.6548 6.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 -6.0575 6.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -6.4911 5.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 -5.5399 4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -5.6063 4.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -5.9136 3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 -6.2663 2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -5.2969 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -5.6241 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -6.9946 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -7.1174 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -7.4676 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -7.7890 -2.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -6.7711 -3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -6.9670 -4.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -6.0451 -5.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 -6.2089 -5.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 -5.4674 -6.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 -4.0300 -6.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 -3.4573 -7.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 -3.0806 -5.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -1.7032 -5.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 -1.0225 -4.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 -1.0613 -3.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 -0.4369 -2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 0.2076 -2.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -0.6312 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 0.4064 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 1.8156 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 1.7268 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 2.9127 -2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 3.9811 -2.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 4.8290 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 5.8441 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 6.7207 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 7.6107 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 8.3001 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 9.3248 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 9.2255 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 8.0383 2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 7.6038 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 7.4113 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 7.0722 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 5.7861 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 4.5398 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 4.1761 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 5.1664 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.9782 -5.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 -0.8993 -4.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 -0.2077 -5.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.2797 -6.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -0.0422 -4.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -0.8146 -2.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -0.5377 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 -1.3250 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -1.2098 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -2.1135 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -2.2964 2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 -1.0180 3.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -1.3564 5.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -0.3507 6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 0.8215 6.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 1.6931 4.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 2.0076 3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 1.5251 3.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 2.7150 3.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 2.1252 3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9642 3.1580 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3229 2.6736 3.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0045 1.6456 4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4898 0.2663 4.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5006 -0.5218 5.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1925 -4.9279 7.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9377 -3.2847 6.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -4.5689 5.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 -4.4412 7.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 -3.8995 6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 -6.8213 7.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 -7.5418 5.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 -4.5074 4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -5.8958 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -5.3564 5.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -5.9300 3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 -7.3205 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 -6.2548 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -4.2571 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -4.8349 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -7.7920 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -7.2428 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 -6.8913 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -7.5409 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -8.7882 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -7.6617 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -6.9727 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 -5.7779 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -6.9067 -4.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -8.0199 -4.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -5.0037 -5.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -6.2905 -6.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -6.0833 -4.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 -7.3137 -5.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 -5.8556 -7.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 -5.8761 -6.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -1.5458 -6.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 -1.4628 -4.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 0.0532 -4.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -1.0593 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -1.5350 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 0.5237 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 0.1353 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 2.3552 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 2.2298 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 0.9700 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 1.1731 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 3.4587 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 2.5929 -3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 4.6374 -3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 3.5603 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 5.3925 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 4.3055 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 5.3191 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 6.4788 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 7.3119 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 6.0016 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 8.4387 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 7.1514 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 7.5402 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 8.8162 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 10.2278 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 10.0775 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 8.2456 3.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 7.1814 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 6.6178 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 8.3998 2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 8.3552 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 6.6185 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 7.8849 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 7.2808 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 5.8130 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 5.7025 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 3.7052 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 4.5519 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 3.8806 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 3.1970 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 4.5676 -2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 5.7842 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 5.7826 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 0.0698 -6.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -1.4298 -6.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -0.4968 -4.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 1.0321 -3.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -0.6803 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -1.9210 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 0.5584 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -0.8894 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -2.3905 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.0375 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 -1.6096 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -0.1747 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -3.0860 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -1.6955 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -3.0111 3.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 -2.7898 2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -0.6199 3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.3730 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -1.6965 4.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -2.3317 5.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 0.0012 6.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -0.8867 7.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 0.4117 6.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 1.4375 7.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 2.1389 4.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 2.7034 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 0.8740 4.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 1.0619 2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 3.3471 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 3.3223 4.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 1.5010 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 1.4433 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6580 3.9310 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 3.6812 4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0490 3.5525 3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3645 2.2903 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1342 2.0212 5.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0597 1.5717 3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5324 -0.2578 3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5275 0.0675 4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4724 -0.4280 4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5336 -0.0221 5.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1597 -1.5794 5.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 1 0 38 39 1 0 39 40 2 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 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 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 2 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 71 72 1 0 72 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 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 0 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 37127 1 0 38128 1 0 38129 1 0 39130 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 47144 1 0 47145 1 0 48146 1 0 48147 1 0 48148 1 0 49149 1 0 49150 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 65174 1 0 66175 1 0 66176 1 0 67177 1 0 67178 1 0 68179 1 0 68180 1 0 69181 1 0 69182 1 0 70183 1 0 70184 1 0 71185 1 0 71186 1 0 72187 1 0 72188 1 0 73189 1 0 73190 1 0 73191 1 0 M END