HMDB0070000 RDKit 3D TG(i-24:0/i-18:0/i-16:0) 185184 0 0 0 0 0 0 0 0999 V2000 4.7261 0.9011 -4.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.7387 -3.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 3.1493 -3.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 1.0362 -3.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.3502 -2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 -1.0793 -2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -2.4635 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -2.7053 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -2.3226 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -0.8959 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -0.6430 2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 0.8483 2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 0.9856 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 2.2199 4.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 3.4999 4.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 3.5842 5.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 2.8971 4.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 3.5832 2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 4.9839 2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 5.7081 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 6.1346 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 5.2515 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 6.1651 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 5.3383 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 5.8054 -0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 4.0071 0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 3.1075 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 2.8220 -0.9452 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4302 2.3984 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 2.2017 -3.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 3.1613 -3.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 4.3244 -3.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 2.9210 -5.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 2.4280 -6.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.1605 -7.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 1.6722 -8.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 0.3916 -7.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 -0.6982 -7.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -1.9821 -7.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -3.1529 -7.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -2.8318 -6.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -3.9949 -6.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 -4.3099 -8.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 -5.4177 -8.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 -5.3109 -7.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2628 -5.2181 -6.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -6.4824 -8.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 1.8473 -0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 1.9616 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 3.0509 -1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 0.7826 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 0.9099 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -0.3083 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7975 -0.2704 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8054 -0.1516 3.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -1.2547 3.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 -0.9877 4.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 -2.0007 4.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -1.5996 6.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -2.5399 6.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -2.0108 7.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -2.8498 7.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -2.2438 9.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -3.0058 9.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -2.4442 10.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 -2.4509 11.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 -3.1328 11.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 1.5777 -5.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 0.1116 -4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 0.4392 -5.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 1.6966 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 3.3518 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 3.4321 -4.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 3.8467 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 1.6053 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 1.0415 -3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -0.2229 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -0.9078 -3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.1948 -3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -0.4315 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -2.9140 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 -3.0196 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -2.3685 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -3.8557 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 -2.6378 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -2.9550 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -0.2280 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 -0.6469 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 -0.8796 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -1.3057 3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 1.0792 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 1.3789 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 0.4762 4.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 0.2300 4.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 1.9682 6.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 2.4332 4.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 4.1908 5.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 4.0663 3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 3.1319 6.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 4.6231 5.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 3.1413 4.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 1.8237 4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 3.5342 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 3.0323 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 5.5266 3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 5.0131 3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 5.1186 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 6.6371 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 6.9883 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 6.7486 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 4.7744 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 4.4568 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 7.0479 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 6.4589 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 3.3095 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 2.1091 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 3.7733 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 1.4209 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 3.1035 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 2.1884 -5.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 3.8684 -5.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 3.2119 -6.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 1.5117 -5.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 1.4449 -7.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 3.1511 -8.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 2.4527 -8.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.6204 -9.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 0.5176 -6.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 0.0909 -8.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.7852 -9.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -0.3803 -7.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -2.2261 -7.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 -1.8802 -6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -3.3224 -8.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -4.0530 -7.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 -2.6044 -5.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 -1.9255 -7.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -3.6094 -6.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -4.8555 -6.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -3.3458 -8.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 -4.5544 -8.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 -5.6773 -9.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -6.4054 -8.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 -4.4123 -8.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1636 -5.8686 -6.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 -5.6261 -5.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 -4.1953 -6.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3823 -6.2731 -9.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5093 -7.4387 -8.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 -6.4673 -7.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5029 0.8597 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -0.1498 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9735 1.7929 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 0.9804 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9501 -0.3088 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5904 -1.2454 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3435 -1.2143 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4624 0.6119 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 -0.2179 4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3141 0.8467 3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 -1.3874 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -2.1985 3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -1.0161 5.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 0.0388 4.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -2.1333 3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -2.9814 5.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 -1.6847 6.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -0.5692 5.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -3.5596 6.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -2.6021 5.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -2.0279 8.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -0.9646 7.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 -3.8914 8.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -2.7249 7.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 -2.1464 9.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -1.2159 8.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -4.0434 9.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 -2.9875 8.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -1.3522 10.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -2.0329 11.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -1.8354 12.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 -3.4708 12.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -3.6708 10.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -2.4099 11.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -3.8606 11.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 45 47 1 0 28 48 1 0 48 49 1 0 49 50 2 0 49 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 65 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 21109 1 0 21110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 27115 1 0 27116 1 0 28117 1 6 29118 1 0 29119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 44142 1 0 44143 1 0 45144 1 0 46145 1 0 46146 1 0 46147 1 0 47148 1 0 47149 1 0 47150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END