HMDB0094818 RDKit 3D TG(10:0/a-25:0/a-25:0)[rac] 191190 0 0 0 0 0 0 0 0999 V2000 -5.5959 2.4862 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 1.1306 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 1.1387 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5834 -0.1031 -1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -1.2654 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2297 -2.5823 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6700 -2.5677 -3.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 -2.3400 -4.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6503 -3.2383 -4.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 -3.5379 -4.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 -3.2487 -2.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -4.2526 -4.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -4.6376 -3.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -3.5128 -3.1732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3466 -4.0674 -2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -3.0924 -1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 -2.4370 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -2.7528 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -1.3586 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -1.2954 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -2.4862 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -2.5552 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -3.5971 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -5.0218 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 -5.7683 2.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -5.7051 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -4.5208 2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 -3.8054 3.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -4.7013 5.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -4.0525 6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 -2.9746 6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -1.6917 6.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 -0.7138 6.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 0.5654 6.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 1.5196 6.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 2.8251 6.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 2.9464 4.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 2.4812 4.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 1.0606 4.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6850 1.0311 4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 0.2394 3.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 -1.1991 3.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -2.4202 -4.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -1.1483 -3.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -1.0481 -2.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.1221 -4.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 0.4349 -5.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 0.1847 -5.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -1.1893 -5.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 -1.1936 -5.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -0.8199 -4.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -0.6952 -4.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 -0.5080 -2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -0.2424 -2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 -0.1982 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0733 0.7213 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 2.1736 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3328 2.8160 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 4.2989 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 4.7361 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 6.1167 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 6.6629 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 6.6584 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 7.3657 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 7.5265 -2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 6.3496 -2.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 5.3244 -2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 5.8115 -3.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 4.6015 -4.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 2.7145 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 2.4801 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3774 3.2517 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 0.3407 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0777 1.0928 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 1.3720 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6066 1.9779 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4620 -0.2540 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9223 -0.0050 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -1.0183 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 -1.3461 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2187 -2.6144 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -3.4644 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1439 -3.5982 -3.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5552 -1.8726 -3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2765 -1.2736 -4.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3079 -2.0900 -5.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -2.8691 -5.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 -4.2361 -5.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -5.2067 -4.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -5.3693 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 -3.1174 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -4.5078 -3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -4.8836 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 -1.5838 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -0.3983 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 -0.3530 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -1.0783 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -3.3632 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -2.3099 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -1.5541 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -2.3391 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -3.3178 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -3.3543 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -5.4909 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -5.4681 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -6.9143 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -5.6379 3.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -6.0927 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -6.5727 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -3.8769 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -4.9140 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 -2.9744 3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -3.4189 4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -5.1644 4.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 -5.5756 5.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -4.8668 7.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -3.7160 6.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 -3.4348 6.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -2.6757 7.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 -1.8819 5.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 -1.2465 5.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -0.4816 7.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 -1.1719 6.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 1.0281 5.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 0.3782 5.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 1.7208 7.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 1.0218 7.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 3.4172 6.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 3.4190 6.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 4.0611 4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 2.5095 4.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 2.8745 3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 3.0353 5.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 0.5717 5.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8815 1.3704 3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0470 0.0022 4.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1683 1.7408 5.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 0.5804 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 0.4263 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8871 -1.4849 3.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2576 -1.3826 4.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 -1.9016 3.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 0.5464 -4.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 0.9096 -3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 1.5647 -5.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -0.0711 -6.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 0.8324 -6.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 0.6604 -4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -1.6161 -6.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -1.9173 -4.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -0.4098 -6.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -2.1757 -5.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 0.0982 -3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -1.6129 -3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4587 -1.5840 -4.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 0.2029 -4.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -1.4431 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 0.3017 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5289 -0.9744 -3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 0.7675 -3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 -1.2464 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7984 -0.0506 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 0.3792 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6411 0.7272 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2934 2.2723 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9274 2.6304 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 2.3315 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0356 2.6782 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 4.5372 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0819 4.7687 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 4.3800 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 4.0625 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 6.2420 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 6.8272 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 6.1118 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 7.7391 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 7.1344 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 5.5734 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 6.9200 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 8.3956 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 8.2548 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 8.1386 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 6.7889 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 4.6204 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 4.7189 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 5.8406 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 5.5441 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 6.5990 -4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 3.7195 -3.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 4.3370 -4.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 4.8251 -5.0771 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 2 0 10 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 2 0 17 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 1 0 25 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 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 39 41 1 0 41 42 1 0 14 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 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 66 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 13 89 1 0 13 90 1 0 14 91 1 1 15 92 1 0 15 93 1 0 19 94 1 0 19 95 1 0 20 96 1 0 20 97 1 0 21 98 1 0 21 99 1 0 22100 1 0 22101 1 0 23102 1 0 23103 1 0 24104 1 0 24105 1 0 25106 1 0 25107 1 0 26108 1 0 26109 1 0 27110 1 0 27111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 40135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 42142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 48147 1 0 48148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 67184 1 0 67185 1 0 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END