HMDB0068376 RDKit 3D TG(i-22:0/20:0/i-17:0) 188187 0 0 0 0 0 0 0 0999 V2000 3.9484 6.1432 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 5.2607 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 4.2105 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 3.1937 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 3.6139 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 2.3765 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 2.7573 3.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 1.5551 4.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 0.6007 4.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -0.6206 5.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -1.5377 4.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -2.7450 5.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -3.7496 4.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -3.4203 4.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -2.5804 2.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 -2.2585 2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 -1.4290 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1642 -1.0147 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4944 -0.2227 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 -0.8330 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3263 -1.4947 -1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 -0.7733 -2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -1.4078 -3.4681 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1220 -0.4257 -4.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8188 0.7592 -4.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 1.8014 -3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 1.6826 -2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5338 3.0660 -3.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5078 3.9464 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3063 3.3934 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2186 4.2978 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8756 4.3172 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 5.4178 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 5.4866 2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 4.5123 3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 3.0841 3.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 2.3680 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 2.5219 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 1.5361 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 1.5459 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 0.4913 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -0.8958 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -1.9916 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -3.3461 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -4.4473 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 -5.7561 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -5.8681 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -6.9593 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 -2.5299 -3.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -1.8421 -3.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -2.3735 -3.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -3.6101 -4.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -1.4996 -4.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -2.2003 -4.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -1.1633 -4.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 -1.6749 -4.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 -0.4686 -4.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 -0.8357 -4.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 0.3803 -4.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 0.0536 -4.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 -0.4703 -2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 0.5792 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 0.2168 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3992 -0.9799 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 -1.3015 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 -2.4736 2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2202 -3.7746 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 -2.2542 2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 7.2327 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 6.0798 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 5.9984 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 5.9290 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 4.8834 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 3.7054 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 4.7634 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 2.5666 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 2.4441 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 4.1946 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 4.1438 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 1.8378 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 1.7098 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 3.4487 4.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 3.3839 3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 1.9395 5.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 1.1135 4.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 1.1228 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.3093 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -0.2962 6.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -1.1920 5.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.9012 4.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -1.7452 3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -2.4593 6.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -3.2394 5.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -4.2771 3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 -4.6291 5.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -4.3468 4.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -2.8606 4.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -3.2675 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -1.7128 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 -1.5715 3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2383 -3.1370 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -0.5588 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 -2.1019 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 -1.8899 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 -0.3851 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4870 0.2746 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 0.6685 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3266 -1.8602 -3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -0.1407 -4.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 -0.9671 -5.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 3.6065 -4.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6233 2.7667 -4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 4.0814 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9343 4.9353 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3480 3.1778 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 2.3870 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9884 4.0694 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4657 5.3325 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 4.4585 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 3.3055 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 6.3742 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8456 5.5346 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 5.5666 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7036 6.5180 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 4.7886 4.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 4.8637 4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4170 2.5578 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 2.6893 4.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 1.2406 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 2.5264 3.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 2.3517 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 3.5798 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 1.9723 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 0.5579 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 2.5346 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 1.4547 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 0.6229 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 0.5700 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 -1.1471 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -1.0248 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -1.9028 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -1.9147 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -3.3471 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -3.4855 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -4.4913 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -4.3710 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 -5.8256 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -5.3876 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -5.3411 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -6.9051 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -7.8583 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -6.7437 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -7.1949 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -3.2299 -2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -3.0505 -4.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.8893 -5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -0.7605 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -2.7562 -5.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -2.9632 -3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 -0.3834 -3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 -0.5929 -5.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -2.3843 -4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 -2.1881 -3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -0.0452 -5.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 0.3143 -3.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -1.2898 -3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -1.5781 -4.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 0.7416 -5.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 1.2291 -3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 -0.7185 -4.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5107 0.9305 -4.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3086 -0.6270 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7030 -1.4290 -2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 0.9243 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5541 1.4558 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 1.1024 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2581 0.0279 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 -1.8106 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 -0.7073 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4804 -0.4233 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8144 -1.4265 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 -2.5967 3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3041 -4.0100 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -3.9200 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8222 -4.5809 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 -1.3699 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -3.0803 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 -2.0103 1.0803 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 46 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 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 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 23108 1 6 24109 1 0 24110 1 0 28111 1 0 28112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 47148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 48153 1 0 49154 1 0 49155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END