HMDB0070923 RDKit 3D TG(i-24:0/20:0/18:0) 197196 0 0 0 0 0 0 0 0999 V2000 -4.5777 -2.0022 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 -3.0206 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 -2.4552 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 -1.2010 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -0.5126 -2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 -0.1352 -2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 0.5617 -3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 0.9182 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 1.8586 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 2.0160 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 2.4582 -2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 2.6381 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 2.9744 -2.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 3.2423 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 3.4929 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 2.2096 -4.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8074 1.1563 -4.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7268 -0.2067 -4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6397 -0.4486 -6.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -0.0075 -6.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 0.9863 -7.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 -0.7843 -6.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.5932 -6.6710 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1104 -0.3937 -5.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -1.2913 -4.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -2.5917 -4.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -3.1924 -5.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -3.2688 -2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -2.2767 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -2.7815 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -1.5907 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -1.8534 1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -0.5096 2.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 0.5441 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 1.9197 2.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 2.2930 4.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 1.8413 4.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 2.4289 6.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 1.9140 6.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 2.4458 8.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 1.8748 8.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 2.3774 10.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 1.8033 10.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 0.3091 10.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -1.4953 -7.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -1.2984 -7.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -0.1605 -7.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 0.8944 -8.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 -0.1396 -7.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 1.1810 -8.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 2.2413 -7.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 3.5329 -7.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 4.6581 -6.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 4.5147 -4.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 4.2482 -4.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 4.1846 -3.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 3.8948 -2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 3.8485 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.7952 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 2.6188 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 2.2248 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 2.0497 3.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 0.9933 3.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 0.8315 4.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -0.1674 5.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.5971 4.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -2.4420 5.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -3.8800 5.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -4.3496 3.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -5.8939 3.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -3.9778 3.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 -1.2530 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -1.4766 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 -2.5538 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -3.9342 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 -3.2515 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -2.2628 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -3.1789 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -1.3552 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 -0.5174 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -1.2691 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 0.3186 -3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -1.1266 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 0.3358 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -0.2054 -3.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 1.3864 -3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 0.0414 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 1.4580 -3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 2.8541 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 1.4319 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 0.9393 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 2.6329 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 1.6542 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 3.4075 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 3.4930 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 1.7480 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 2.2235 -3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 3.9410 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 2.4911 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 4.2214 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 4.2796 -4.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0479 3.7735 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8838 1.9552 -5.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3633 2.5610 -5.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8889 1.4925 -4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 1.0834 -3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6879 -0.7339 -4.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9509 -0.8402 -4.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7373 -1.5002 -6.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3610 0.1622 -6.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 0.4526 -7.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.1827 -5.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 0.6226 -4.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -3.6024 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -4.1356 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 -1.2788 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -2.1154 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 -3.5789 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -3.0844 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -1.1366 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 -0.8877 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -2.5834 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -2.1595 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -0.1846 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -0.7474 3.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.2058 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 0.6472 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 2.5971 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 2.3332 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 1.9449 4.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 3.4209 4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 0.7808 5.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 2.3070 4.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 2.0280 6.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 3.5166 6.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 0.8152 6.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 2.2777 6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 2.0182 8.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 3.5268 8.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 0.7620 8.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 2.0818 8.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 2.0785 10.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 3.4819 10.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 2.0652 9.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 2.2317 11.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -0.0075 11.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -0.2161 9.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 -0.0095 10.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 -2.5547 -7.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.1771 -8.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 -0.6874 -6.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 -0.7902 -8.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 1.5929 -9.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 1.1491 -8.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 2.4470 -7.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 1.8951 -6.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 3.3254 -7.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 3.8444 -8.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 4.8544 -6.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 5.6362 -6.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 5.4750 -4.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 3.7422 -4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 5.1571 -4.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 3.3907 -5.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 3.5407 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 5.2188 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 2.9170 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 4.7202 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 3.5678 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 4.8317 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 3.0545 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 1.8133 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 1.8283 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 3.5528 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 3.0492 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 1.3410 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 1.7135 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 2.9990 3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 0.0382 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 1.1256 3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 0.6403 5.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 1.8295 5.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 0.0329 5.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 -0.2854 6.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -1.8803 5.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 -1.5021 3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -2.2515 6.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -2.0133 5.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -4.3021 5.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 -4.3604 5.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -4.0169 3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 -6.2667 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 -6.3345 4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -6.2241 4.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5182 -3.6419 3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -3.2219 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -4.8668 2.3958 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 23 45 1 0 45 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 68 69 1 0 69 70 1 0 69 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 23111 1 6 24112 1 0 24113 1 0 28114 1 0 28115 1 0 29116 1 0 29117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 49151 1 0 49152 1 0 50153 1 0 50154 1 0 51155 1 0 51156 1 0 52157 1 0 52158 1 0 53159 1 0 53160 1 0 54161 1 0 54162 1 0 55163 1 0 55164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END