HMDB0070325 RDKit 3D TG(i-24:0/i-22:0/14:0) 191190 0 0 0 0 0 0 0 0999 V2000 -3.1813 5.6376 -6.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 5.2763 -4.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 5.6900 -5.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 5.0591 -6.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 5.4837 -6.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 6.9500 -6.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 7.2507 -6.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 6.7718 -5.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 7.0094 -5.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 6.5036 -4.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 6.6280 -3.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4383 6.1141 -2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8954 6.1669 -2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0746 5.6522 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2011 5.4921 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9648 5.3796 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 4.8815 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 4.7322 1.6746 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8474 6.0714 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 6.1899 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 6.0001 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 5.6475 3.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 6.1811 1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 5.1880 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 3.7987 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 2.7815 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 1.4782 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 0.2100 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -0.2841 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 0.4004 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -0.0910 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 0.2728 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 0.0207 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 0.4612 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 -0.3285 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 -1.8185 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9230 -2.4716 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 -3.8762 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 -4.3788 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 -4.3637 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 -4.9461 5.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 -4.1323 6.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 -2.7671 6.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 -2.8003 7.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 -1.7135 5.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 4.2615 2.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 3.0095 3.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 2.3295 2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 2.4880 4.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 1.0457 4.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 0.4594 5.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -0.9528 5.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -1.1294 4.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -2.5819 3.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -2.6809 2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -4.0891 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 -4.0961 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -5.4690 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -5.4307 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -6.8152 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -6.9462 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 -6.1764 -2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -6.3544 -3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7031 -5.6036 -3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5872 -4.1163 -3.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9853 -3.5393 -3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9899 -2.0504 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3803 -1.4737 -3.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 -1.3923 -4.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 6.0743 -6.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 6.3779 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 4.7207 -6.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 5.8380 -3.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 4.2059 -4.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 6.8048 -5.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 5.4934 -4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 5.3489 -7.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 3.9451 -6.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 5.1838 -5.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 4.9112 -7.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 7.4544 -5.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 7.3420 -7.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 6.7677 -7.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 8.3585 -6.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 7.1808 -4.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 5.6358 -5.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 6.4853 -6.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 8.0919 -5.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 7.1459 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 5.4698 -3.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 6.0100 -4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4877 7.6690 -3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 5.1187 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 6.8492 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4653 5.5238 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 7.2001 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5175 3.9807 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3334 5.6854 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1179 4.0270 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 6.8403 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 6.5071 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 6.0516 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 7.1904 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 5.2958 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 5.5004 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 3.6252 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 3.5259 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 3.0106 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 2.9416 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 1.3585 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 1.6315 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 0.1352 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -0.5946 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -0.4827 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 -1.3859 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 1.4960 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 0.1013 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 0.2801 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -1.2046 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.2341 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.3854 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 0.7819 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -0.9991 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 0.3401 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 1.5284 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 0.0296 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 -0.3120 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 -1.7547 2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -2.2502 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -1.8121 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 -2.2535 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2087 -4.1360 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 -4.5603 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -5.4606 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0113 -3.8048 3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -3.4224 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -5.0795 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -5.0799 5.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 -5.9895 5.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 -4.6790 7.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 -4.0463 5.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3946 -2.4251 7.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 -3.4481 6.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 -3.1464 8.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 -1.7520 7.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0378 -0.7701 5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 -1.4355 5.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 -1.8858 4.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 2.5237 5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 3.0401 4.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 1.0320 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 0.4531 3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 0.5096 6.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 1.0499 5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -1.3045 6.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 -1.6103 5.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -0.5722 4.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -0.8102 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 -3.2146 3.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -2.9545 4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -2.2913 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -1.9988 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -4.6302 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -4.6490 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -3.6455 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 -3.4530 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -5.9392 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -6.0600 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -4.7307 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -5.0365 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -7.2362 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -7.5044 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -6.5520 -2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -8.0207 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -5.1033 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 -6.5610 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 -5.9349 -4.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -7.4217 -3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4987 -6.0385 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 -5.7828 -4.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 -3.7633 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9558 -3.7533 -4.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 -3.8244 -4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6778 -3.9460 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5847 -1.6894 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7299 -1.4906 -4.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3624 -0.3928 -3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1129 -1.9614 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3366 -0.2985 -4.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5215 -1.7249 -5.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 -1.6487 -4.5314 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 2 0 14 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 2 0 21 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 18 46 1 0 46 47 1 0 47 48 2 0 47 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 67 68 1 0 67 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 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 17 97 1 0 17 98 1 0 18 99 1 6 19100 1 0 19101 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 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 44143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 45148 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 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END