HMDB0070372 RDKit 3D TG(i-24:0/20:0/i-14:0) 185184 0 0 0 0 0 0 0 0999 V2000 4.1374 7.5981 -4.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 7.0169 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 8.0594 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 7.5352 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 8.3530 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 8.8606 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 9.7179 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 9.3315 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 8.3146 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 6.9237 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 6.0727 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 4.6444 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 4.4409 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 3.0143 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 2.2063 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 0.8139 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.0887 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.4027 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -2.1124 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -3.3728 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -3.5825 3.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -4.2668 1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -5.4377 1.6213 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6544 -6.6553 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -6.8145 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -6.9507 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -6.9139 3.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -7.1337 2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -5.8712 2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -6.1611 3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 -4.8054 2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1183 -4.8606 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 -3.6541 3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3470 -3.2432 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -3.1055 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8817 -2.5456 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9113 -2.5021 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -1.6751 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 -1.6508 -2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -0.8356 -2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -0.7479 -3.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -0.0621 -4.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 1.4147 -4.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 2.0628 -3.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 1.7665 -3.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 2.5882 -2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5521 2.3168 -2.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1851 3.1400 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5956 2.7715 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6809 2.8745 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 -5.4609 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -5.4600 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 -5.4510 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 -5.4208 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 -5.4775 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 -4.5062 -2.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 -3.0579 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -2.5632 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 -1.0596 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -0.5398 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 -1.2255 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 -0.6622 2.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -1.3969 3.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -0.8133 5.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -1.5585 6.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -3.0117 6.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.9324 7.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 7.7080 -4.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 6.8794 -4.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 8.6010 -4.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 6.0649 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 6.8980 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 8.2886 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 8.9687 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 6.4565 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 7.3024 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 9.2412 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 7.7732 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 7.9679 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 9.4664 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 10.6137 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 10.3226 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 9.3251 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 10.3239 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 8.3439 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 8.7361 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 6.4331 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 6.7820 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 6.4418 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 6.0058 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 4.1637 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 4.1369 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 4.8815 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 4.9185 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 2.5453 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 3.0483 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 2.1436 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 2.6153 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 0.8905 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 0.3703 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 0.4153 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -0.2540 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.2599 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -2.0626 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -1.5394 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -2.3117 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -5.4407 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -7.5788 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -6.5978 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -7.5868 3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 -7.8717 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 -5.0665 3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -5.5458 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0609 -6.4139 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -6.9301 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 -4.4097 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 -4.1199 3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6336 -5.7460 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1864 -5.1327 4.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3491 -2.7991 3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8869 -3.7078 3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9342 -2.2600 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1669 -3.9326 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9199 -4.1356 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 -2.4824 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8017 -3.0999 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2319 -1.5158 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6224 -3.5669 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -2.0774 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 -2.1811 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 -0.6804 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 -1.4587 -3.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 -2.7268 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 0.0917 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 -1.4298 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -1.7644 -3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -0.2105 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 -0.4202 -5.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 -0.4304 -5.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 1.7915 -5.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 1.8649 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 2.0568 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 3.2053 -3.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 2.1372 -4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 0.7633 -3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5803 2.3297 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 3.6549 -2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7227 1.2433 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0188 2.5816 -3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0412 4.2208 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 3.3227 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 1.6940 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 3.0504 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1725 3.6682 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9341 1.8575 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0730 2.9652 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 -4.5778 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -6.3770 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 -5.3946 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 -6.5430 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 -4.6956 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 -4.7434 -3.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 -2.7759 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 -2.4577 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -2.8180 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -3.0351 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -0.5757 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 -0.8450 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 0.5612 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -0.6399 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -2.3042 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -1.1439 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -0.7828 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 0.4209 2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -2.4447 3.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 -1.3342 4.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 0.2387 5.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -0.8315 4.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 -1.5138 6.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.6322 5.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -3.1022 5.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -3.4051 7.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.4294 7.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 -0.1163 8.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 -1.6495 8.2989 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 48 49 1 0 48 50 1 0 23 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 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 2 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 23107 1 1 24108 1 0 24109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 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 45145 1 0 46146 1 0 46147 1 0 47148 1 0 47149 1 0 48150 1 0 49151 1 0 49152 1 0 49153 1 0 50154 1 0 50155 1 0 50156 1 0 51157 1 0 51158 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