HMDB0044806 RDKit 3D TG(18:0/22:0/24:0) 203202 0 0 0 0 0 0 0 0999 V2000 -4.7883 4.9775 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 4.5385 3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 4.5736 3.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 3.6566 3.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 2.2551 3.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 1.7801 4.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 1.7947 5.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 1.2812 6.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 1.3604 6.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 0.8774 8.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 0.9727 8.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 2.3800 8.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 3.3197 9.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 4.7091 9.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 5.5527 8.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 5.2047 7.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 5.0142 6.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 4.6314 5.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 3.3345 5.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 3.0344 3.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 1.7002 3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 1.4118 1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 0.0528 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -0.2170 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 0.6565 -0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -1.4590 -0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 -1.6301 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -2.9373 -2.6114 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2466 -2.8940 -4.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -2.1325 -4.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 -1.9301 -6.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -2.5291 -6.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -1.2195 -7.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -0.7422 -7.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 0.2123 -6.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -0.2726 -5.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 0.8933 -4.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 0.4416 -3.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -0.1868 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -0.6363 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.3478 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -1.8032 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -2.5806 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -3.0535 2.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -3.9031 3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 -3.1392 4.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -3.8921 4.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -4.4513 6.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -5.5121 6.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -3.5151 -2.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -4.8016 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -5.3870 -1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 -5.5335 -2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -4.8080 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -5.8335 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -5.2612 -2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -4.3301 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -3.7864 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 -3.0109 -2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 -1.8233 -2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -1.0350 -4.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -1.8073 -5.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 -0.9804 -6.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 0.1279 -6.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 0.9798 -7.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 2.0507 -8.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 2.9497 -7.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 3.7269 -6.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 4.5664 -5.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 5.4109 -4.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4536 6.2474 -3.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 5.4096 -2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 6.3295 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 4.2106 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 5.9206 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 5.2052 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 3.5388 3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 5.3096 4.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 5.6391 3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 4.3355 4.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 3.6588 3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 3.9934 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 1.6043 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 2.1500 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 2.3926 5.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 0.7347 4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 1.0639 4.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 2.7628 5.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 1.9871 7.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 0.2310 6.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 0.8070 6.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 2.4534 6.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 1.4849 9.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -0.1758 8.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 0.5870 9.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 0.3582 7.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 2.7107 7.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 2.2613 9.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 2.8564 10.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 3.2615 9.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 5.2465 10.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 4.6897 9.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 6.6456 8.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 5.6402 8.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 4.5000 6.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 6.1931 6.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 4.2503 7.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 5.9414 7.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 5.4385 4.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 4.6526 5.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 2.4701 5.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 3.3038 5.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 2.9557 3.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 3.8137 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 0.8607 3.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 1.6900 3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 1.3986 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.1656 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 0.1013 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -0.7446 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -1.3379 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 -0.8491 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 -3.6919 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -3.9037 -4.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2567 -2.4070 -3.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -0.3412 -7.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -1.8520 -8.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -0.3828 -8.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 -1.7062 -7.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 0.5417 -7.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 1.1521 -6.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -1.1365 -5.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -0.4545 -4.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 1.3751 -5.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 1.6123 -4.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.2023 -3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 1.3568 -3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.1171 -3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 0.5301 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 0.2640 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -1.2635 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -2.2004 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.6564 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.9345 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -2.4774 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -1.9014 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -3.4181 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -2.1492 3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -3.6075 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -4.1706 4.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -4.8202 3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 -2.7223 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -2.2066 4.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -4.7132 4.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -3.1759 5.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -3.6308 6.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -4.9191 6.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -6.3684 6.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -5.2049 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -6.0079 5.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -6.3514 -2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -6.1143 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 -4.0322 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -4.3225 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 -6.5074 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -6.4883 -3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -4.7261 -3.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 -6.0558 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 -4.9006 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -3.4974 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 -3.0791 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 -4.5696 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 -2.6241 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 -3.6656 -3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 -2.1642 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -1.1409 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 -0.1841 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 -0.5501 -3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 -2.6353 -5.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -2.2104 -5.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1637 -0.6071 -6.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 -1.6244 -7.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 0.7958 -5.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -0.2496 -6.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 0.3282 -8.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 1.3727 -7.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.5785 -8.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 2.6924 -9.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 3.6900 -7.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 2.4051 -6.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 4.4611 -7.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 3.0963 -6.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 5.1727 -5.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 3.8322 -4.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 4.7502 -4.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 6.0511 -5.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 6.9291 -4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 6.8862 -3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 4.7904 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0723 4.7453 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 7.2011 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 5.7490 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 6.6382 -1.7183 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 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 28 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 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 22117 1 0 22118 1 0 23119 1 0 23120 1 0 27121 1 0 27122 1 0 28123 1 1 29124 1 0 29125 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 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 49160 1 0 53161 1 0 53162 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