HMDB0068765 RDKit 3D TG(i-22:0/21:0/17:0) 191190 0 0 0 0 0 0 0 0999 V2000 -4.1696 2.0758 8.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 2.1844 7.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9972 1.0885 6.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1251 -0.2826 7.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -0.9013 7.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -2.3178 8.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 -3.1919 7.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 -4.6275 7.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 -5.3700 6.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6926 -6.7848 6.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2636 -7.6330 5.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5052 -7.7860 4.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3426 -6.6024 3.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -6.8617 2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4673 -5.4753 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 -5.4750 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -4.1693 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 -3.1242 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -2.6808 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 -1.4886 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -0.2963 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3026 -0.2335 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 0.8628 1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 2.0370 0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8864 2.3556 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 3.3709 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 4.6881 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 5.3191 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 5.5380 -2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 6.2404 -2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 5.2154 -3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 4.3067 -4.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 5.0786 -5.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 5.6508 -6.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 4.7420 -6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 3.7046 -5.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 4.1661 -4.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 2.9943 -3.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 2.2177 -3.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 1.0621 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 0.3439 -1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 -0.8507 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -1.5295 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -2.7132 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 3.1337 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 3.5727 2.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 2.9834 3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 1.7754 3.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 3.7274 3.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 3.5498 2.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 2.1763 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 2.2298 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 0.9111 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3326 1.0236 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 -0.2453 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 -0.1009 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 0.2715 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 -0.7557 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -0.3355 -2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 -1.3949 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -0.9459 -5.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 -1.9625 -5.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 -2.2619 -5.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 -3.2500 -6.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -2.8270 -7.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -3.9027 -8.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -3.6499 -9.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -2.4205 -10.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -3.6146 -10.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 1.3918 7.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 1.8932 9.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 3.0891 8.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 2.3024 8.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 3.1487 7.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0020 1.3926 6.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3324 1.0132 5.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4601 -0.9729 6.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 -0.3124 8.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 -0.3224 8.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -0.9939 7.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 -2.2451 9.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 -2.7377 8.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -3.2253 6.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 -2.8383 6.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8002 -4.6876 8.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0177 -5.0955 8.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1369 -4.8104 5.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 -5.3607 5.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 -7.3172 7.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 -6.8032 7.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5250 -8.6638 6.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3366 -7.2641 5.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 -8.2073 4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9189 -8.6420 3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3992 -6.3881 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0187 -5.6784 4.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 -7.5935 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 -7.1831 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5523 -5.1777 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -4.8143 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -5.9571 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 -6.2262 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 -3.7507 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 -4.4128 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -3.5234 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 -2.2639 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -2.4661 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -3.4805 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -1.7472 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 -1.2525 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8727 1.8159 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 2.4471 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 1.3961 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 4.9104 -3.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 6.2661 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 6.8631 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 6.9647 -3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 5.7130 -3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 4.5929 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 3.8268 -3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.5085 -4.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 5.8779 -5.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 4.3675 -6.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 6.3678 -6.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 6.3680 -5.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 4.1926 -7.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 5.3392 -7.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 3.2921 -6.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 2.7731 -5.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 4.6877 -5.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 4.8813 -4.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 2.3680 -4.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 3.4027 -3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 1.7390 -3.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 2.8513 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 1.4246 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 0.3627 -3.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 -0.0138 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 1.1127 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -1.5990 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -0.6161 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 -1.9334 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 -0.8242 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 -2.9582 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -2.4776 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -3.6460 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 3.9546 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 2.7566 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 4.8248 3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 3.5693 4.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 4.1972 3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 3.9773 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 1.8228 4.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 1.4262 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 2.9511 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 2.5557 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 0.0806 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 0.5593 3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 1.8010 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 1.3287 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 -1.0882 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 -0.5918 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0892 -1.0192 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0237 0.6960 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8692 1.2829 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 0.4628 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -1.1021 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 -1.6612 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.6554 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6189 -0.2135 -3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -1.6445 -3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 -2.3130 -3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 -0.8171 -5.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 0.0441 -5.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 -2.8977 -5.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -1.6001 -6.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -1.3435 -5.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -2.7314 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -3.3729 -5.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -4.2573 -6.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 -1.8262 -7.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -2.7856 -8.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -4.8632 -8.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -4.0870 -7.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -4.5174 -10.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -2.5747 -10.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -1.5142 -10.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -2.2731 -9.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 -2.9682 -11.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -4.6415 -11.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -3.2284 -10.1062 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 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 2 0 27 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 24 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 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 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 24111 1 6 25112 1 0 25113 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 43143 1 0 44144 1 0 44145 1 0 44146 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