HMDB0067258 RDKit 3D TG(a-21:0/21:0/22:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 3.9583 -2.0073 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 -1.0945 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 -0.9185 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9411 -0.0362 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0127 -0.6405 -2.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -2.0211 -2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6919 -2.6446 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 -2.7226 -4.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -3.3903 -6.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -3.4710 -6.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 -4.2025 -8.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -4.3965 -9.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -5.1504 -8.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -5.4538 -9.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -6.1745 -8.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -5.2649 -7.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -6.0439 -6.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -5.3875 -5.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 -4.5946 -4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -3.2872 -4.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -2.6091 -3.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -1.2580 -3.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.8558 -4.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 -0.4129 -2.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 0.8587 -3.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 1.8441 -3.5029 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6513 3.1137 -3.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 4.1409 -4.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 5.3271 -4.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 5.3919 -4.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 6.5221 -5.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 7.5263 -4.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 8.7860 -4.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 9.7844 -3.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 9.1968 -2.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 8.8235 -2.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 8.2087 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 6.9625 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 6.1990 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 4.9504 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 5.2544 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 6.0837 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 5.3933 3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 6.2568 4.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 5.6222 5.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 5.3082 5.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 4.6736 6.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 3.3841 6.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6526 5.5947 7.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 6.7940 7.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 1.9186 -2.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 1.4905 -2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 1.0468 -3.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 1.5435 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 0.1244 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 -0.5023 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 0.1849 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 -0.4516 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 0.2270 2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -0.3565 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 0.0242 4.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 -0.5737 5.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -0.3620 5.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -1.0022 6.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -0.7914 7.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -1.4122 8.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8984 -1.2145 8.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 -1.8115 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -3.2826 7.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 -3.9061 5.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -5.3974 5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -6.0537 4.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -5.3658 3.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -1.8804 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -3.0774 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -1.8041 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -0.1329 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 -1.6409 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -0.4308 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 -1.9132 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 0.9207 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9310 0.1718 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -0.6253 -3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6978 -0.0037 -3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6247 -1.9536 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 -2.7000 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 -2.0436 -4.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -3.6786 -4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 -3.2377 -4.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -1.6949 -5.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 -2.8407 -6.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7564 -4.4445 -6.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -3.9585 -6.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 -2.4274 -7.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -5.2337 -7.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 -3.6597 -8.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 -3.4293 -9.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -4.9897 -9.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -6.0668 -7.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 -4.5078 -7.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -6.1763 -9.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -4.5592 -9.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -6.4355 -8.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -7.0345 -7.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -4.3487 -7.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -5.0797 -6.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 -6.5627 -6.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -6.9460 -5.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 -4.7495 -5.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -6.2171 -4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -5.2411 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -4.4073 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -2.6415 -4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -3.3170 -5.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -3.1973 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -2.5845 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9340 -3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 1.2633 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 1.4105 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 2.8837 -4.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 3.5116 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 6.9699 -6.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 6.2934 -5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 7.0062 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 7.7654 -3.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 9.2490 -5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 8.6089 -5.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 10.6356 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 10.1595 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 9.9889 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 8.3757 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 8.1121 -3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 9.7408 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 7.9352 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 8.9194 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 7.2408 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 6.3240 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 5.8406 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 6.8168 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 4.4433 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 4.2601 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 5.6306 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 4.2557 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 6.1463 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 7.1034 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 4.4196 3.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 5.1697 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 6.5157 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 7.2250 4.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 4.6748 5.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 6.2877 6.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 6.2277 5.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 4.5389 4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 4.4007 6.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 2.6294 7.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 3.6143 7.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 2.9300 5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 5.0502 8.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 5.8753 8.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9035 7.6027 6.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3196 6.4449 6.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9574 7.1825 8.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 1.9187 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.2028 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -0.4612 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 0.1685 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -0.6095 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -1.5426 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 0.1223 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 1.2578 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -0.1033 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -1.5344 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 1.3378 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 0.2890 3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 -0.0384 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 -1.4928 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -0.2155 4.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 1.1690 4.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.2863 6.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -1.6952 5.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 0.6639 5.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -0.9996 4.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -0.4413 7.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -2.0711 6.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -1.2597 6.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 0.2920 7.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -0.9108 9.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -2.4824 8.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 -1.7495 9.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -0.1318 8.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -1.2638 6.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 -1.6479 7.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -3.4758 7.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -3.8090 8.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 -3.4593 4.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 -3.7766 5.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 -5.5426 5.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 -5.8357 6.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 -5.8644 4.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -7.1148 4.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -6.0805 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -4.4825 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -5.0079 3.6803 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 47 49 1 0 49 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 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 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 25117 1 0 25118 1 0 26119 1 6 27120 1 0 27121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 48155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 50160 1 0 50161 1 0 50162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 70196 1 0 71197 1 0 71198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END