HMDB0069147 RDKit 3D TG(i-22:0/22:0/13:0) 182181 0 0 0 0 0 0 0 0999 V2000 3.0839 3.6642 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 3.2705 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 3.7087 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 3.0221 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 3.4599 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 2.9395 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 3.0806 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 2.2775 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 2.5396 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 2.2919 -3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 0.9971 -3.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 -0.0612 -4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 -0.7256 -3.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -1.6184 -2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -2.6605 -2.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 -3.6430 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -4.5419 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -4.0466 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -3.4551 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -4.5632 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 -4.2032 2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -3.8246 3.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -4.7072 4.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -2.5644 4.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -2.2561 5.4784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9344 -1.0655 6.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 0.0857 5.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 1.2769 5.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 1.3873 6.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 2.4975 4.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 3.7010 5.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 3.6668 5.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3941 3.3705 4.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 4.3583 3.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3052 3.9143 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 4.8530 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0246 4.8078 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1759 3.6123 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7503 2.3892 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8342 1.3248 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4481 1.0888 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -1.9868 5.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -3.1340 4.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -3.0850 4.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -2.0208 4.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -4.2933 3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -3.7871 2.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -4.8301 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 -4.1630 1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 -3.6999 2.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1064 -2.9143 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5848 -1.6448 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -0.7965 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 0.5221 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 0.4071 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 -0.2279 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -0.3019 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 -0.8734 -3.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 0.0472 -4.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -0.6077 -6.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 0.1113 -7.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 0.6646 -7.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8534 1.7500 -6.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 2.2086 -7.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1933 1.0893 -7.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 3.4010 -6.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 2.8068 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 4.0112 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 4.4709 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 3.7342 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 2.1736 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 3.3391 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 4.7942 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 1.9621 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 3.4506 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 3.2622 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 4.6061 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 1.8328 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 3.3747 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 2.9344 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2826 4.1672 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 2.4988 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 1.1658 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 2.1742 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 3.6909 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 2.6682 -4.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 3.0864 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 1.1844 -3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 0.5953 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 0.4491 -5.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 -0.8220 -4.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -0.0988 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -1.4709 -4.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -2.0948 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -1.0046 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -3.2665 -3.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 -2.2081 -3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -3.0830 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -4.2295 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -5.4545 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -5.0254 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -4.9420 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -3.3631 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -3.2463 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1452 -2.5510 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 -4.8404 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 -5.4814 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0135 -3.4191 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -5.1169 3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 -3.1130 6.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 -0.8669 7.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -1.2444 6.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 2.2511 3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 2.7280 4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 4.5620 4.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 4.0426 6.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 2.9664 6.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 4.6649 6.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3728 2.3160 4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4481 3.5021 5.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 5.3610 3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2991 4.2942 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3066 3.9303 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 2.8910 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 5.8953 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 4.8028 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7537 5.7122 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0681 5.0943 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8891 3.9008 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2345 3.3798 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2410 1.9269 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7892 2.6542 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2407 0.4192 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5128 1.7351 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 1.3039 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3356 0.0431 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 1.7927 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -1.1492 4.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -1.7585 6.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -4.7760 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -5.0591 4.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -3.3696 3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -3.0026 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -5.6900 2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -5.2126 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 -4.9307 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -3.3534 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -3.1413 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 -4.6221 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 -2.7594 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4920 -3.5952 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 -1.7602 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -1.0166 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 -1.3760 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4666 -0.5473 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 1.0832 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 1.1398 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -0.0988 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 1.4418 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9799 -1.2762 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2187 0.3505 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 0.7185 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.9473 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -1.8378 -3.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 -1.0923 -3.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 1.0135 -4.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 0.1607 -4.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 -1.0565 -6.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -1.5675 -6.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 0.9311 -7.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -0.6121 -8.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 -0.1625 -7.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 1.1084 -8.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 1.3924 -5.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1537 2.5944 -6.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9649 2.5433 -8.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1756 1.4607 -6.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9029 0.2690 -6.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3172 0.7426 -8.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5636 3.2020 -5.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0620 4.2167 -7.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8957 3.8596 -5.9646 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 25 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 21108 1 0 21109 1 0 25110 1 1 26111 1 0 26112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END