HMDB0108898 RDKit 3D TG(18:0/i-18:0/a-25:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 -2.4310 -11.3803 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -9.9594 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -9.9003 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 -8.4815 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -7.5338 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3190 -6.1635 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -5.1111 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 -3.7733 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -2.6472 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -1.3637 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 -0.2178 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 1.0949 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 1.3327 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 2.5651 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 2.6842 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 2.9806 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 2.9647 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 3.8814 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 3.8909 1.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 4.7238 1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 5.5472 2.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 6.3753 3.0349 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9149 7.4315 2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 7.2914 0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 7.1765 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 7.2145 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 7.0139 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 6.3376 -2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 6.9248 -2.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 5.9815 -3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 6.3411 -3.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 5.3362 -4.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 3.9191 -3.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 2.9218 -4.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 1.4885 -4.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 0.5051 -4.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -0.9241 -4.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -1.5104 -3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -1.3731 -2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 -2.0793 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 -1.7765 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -0.4270 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 0.0764 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 1.4444 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3737 1.4501 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 2.8422 3.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 3.1339 4.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 2.2696 5.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 3.1353 4.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 1.8272 3.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 5.3594 3.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 5.0191 4.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 5.6114 5.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 3.9373 5.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 2.7195 4.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 1.4985 4.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 0.4187 3.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 0.0756 3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -0.9276 2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 -1.1889 2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -2.0667 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -1.3793 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 -2.2430 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 -1.6138 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -1.3833 -2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -2.6327 -2.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -3.6423 -3.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -3.3089 -5.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 -4.5824 -5.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -2.1944 -5.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -11.7088 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -11.4673 -3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -12.0597 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 -9.3861 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -9.5620 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 -10.4968 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 -10.3614 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 -8.4628 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 -8.1170 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -7.5300 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -7.8489 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -5.8916 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 -6.2016 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -5.3742 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 -5.0801 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -3.5435 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -3.8183 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 -2.7899 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 -2.5591 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 -1.3242 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 -1.4656 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -0.4335 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 -0.0897 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 1.8741 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 0.9565 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.4668 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 1.3131 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 3.4334 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 2.5873 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 1.6907 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 3.4105 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 4.0480 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8785 2.3034 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.9195 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 3.0973 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 6.1741 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 4.8666 3.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 6.7253 4.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 7.8213 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 8.3654 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 6.4652 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 8.0280 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 5.2257 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 6.4296 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 7.1468 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 7.8705 -3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 6.0254 -4.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 4.9743 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 6.3093 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 7.3496 -3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 5.4463 -5.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 5.5558 -4.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 3.6642 -3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 3.8559 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6368 3.1179 -4.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 2.9941 -5.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 1.3132 -4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 1.4092 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 0.7410 -5.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1173 0.6849 -4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -1.4898 -5.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 -1.0930 -5.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -2.5728 -3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -0.9344 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -0.3127 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 -1.8588 -3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 -2.0083 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 -3.1904 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3331 -2.0948 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 -2.4803 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.4998 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 0.3522 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -0.5888 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4561 0.1041 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 1.7671 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 2.1968 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 0.7105 3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 1.1492 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 3.5593 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3769 3.0724 3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 4.1887 4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 1.1979 5.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 2.5476 6.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 2.5043 5.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 3.3956 5.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 3.9807 3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 1.8202 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 0.9548 4.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 1.7742 4.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 3.6551 6.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 4.2769 4.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 2.5182 4.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 3.0559 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 1.6298 4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 1.0413 5.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 0.7294 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -0.5116 3.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 0.9730 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -0.3582 4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -1.9066 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.6232 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.2186 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -1.6712 3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -2.0714 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -3.0654 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -1.3685 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 -0.3889 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -2.3388 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -3.2602 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 -2.1570 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -0.5898 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -0.8522 -3.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -0.7490 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -3.1038 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -2.3095 -3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -4.0608 -3.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -4.5475 -3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -3.1890 -5.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -4.6045 -6.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 -4.4555 -5.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -5.4899 -5.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -1.2613 -5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -2.0331 -4.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 -2.4870 -6.6299 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 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 22 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 21106 1 0 21107 1 0 22108 1 1 23109 1 0 23110 1 0 27111 1 0 27112 1 0 28113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 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 48152 1 0 48153 1 0 48154 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