HMDB0069882 RDKit 3D TG(i-24:0/22:0/i-17:0) 200199 0 0 0 0 0 0 0 0999 V2000 -3.2720 0.2901 4.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -0.5266 4.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 -0.5053 2.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 -1.0780 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -0.4858 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -1.2461 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -0.6509 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -1.3789 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -0.7910 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.4793 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -0.8280 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -1.5527 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5772 -0.9838 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 0.4437 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 0.5591 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4861 1.8593 -3.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 3.0412 -2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 4.2069 -3.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 5.5391 -3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 6.1050 -3.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 5.7934 -3.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 4.5234 -3.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 3.5096 -3.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 4.4543 -2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 3.3184 -2.5844 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7502 3.1618 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 2.9552 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 2.9770 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 3.2161 1.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 2.7251 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 3.3548 3.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 2.9953 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 1.5492 4.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 1.0551 5.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -0.4058 5.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.2851 4.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 -2.7152 4.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -3.5892 3.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -5.0005 4.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -5.9162 3.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -5.4062 2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -6.2611 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -5.6124 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -6.2763 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -5.4473 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -5.9807 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 -5.1245 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1663 -5.6704 -2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3994 -4.7905 -2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4213 -5.2466 -3.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8931 -6.6548 -2.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0236 -5.0716 -4.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 3.5404 -3.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 2.2574 -3.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 1.2339 -4.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 1.5596 -4.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -0.1456 -4.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -0.6760 -4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.2305 -4.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 1.1883 -4.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 1.3873 -5.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 2.7968 -5.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 3.1381 -3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9357 4.5395 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0968 4.7424 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 6.0574 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7811 6.0622 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4309 7.2928 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 7.4813 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1907 6.4704 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6498 5.0890 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2032 6.9996 4.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.3232 5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 1.0231 4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 0.9292 5.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 -1.5957 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 -0.1901 4.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 0.5993 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 -0.9766 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 -2.1934 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -1.0759 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -0.6113 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 0.5825 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -2.2960 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -1.1206 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 -0.8332 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 0.4177 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 -2.4328 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -1.3415 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -0.6955 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 0.2571 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 -1.4454 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -2.5697 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 0.2398 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 -0.9248 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 -1.5934 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2457 -2.6033 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0048 -1.1352 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 -1.6192 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8016 0.7062 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0771 1.0449 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 0.1230 -2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 -0.1788 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5569 2.1918 -3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 1.7752 -4.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 2.8010 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1032 3.2679 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 3.8591 -4.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2395 4.2151 -3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 5.9638 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 6.2151 -4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 6.2238 -4.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 7.2793 -3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 5.8689 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 6.6616 -3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 2.4743 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 4.0495 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 2.2711 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 3.1591 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 1.6394 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 2.9756 3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 4.4588 3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 3.3577 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 3.5697 5.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.9513 3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 1.3614 5.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 1.6426 6.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 1.0911 4.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -0.7781 6.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 -0.4287 6.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5330 -1.2610 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -0.9851 4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 -2.7496 5.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -3.1677 5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -3.5153 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -3.1120 3.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -5.4160 4.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -5.0919 5.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -6.9238 3.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -5.9886 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -4.3597 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 -5.3226 3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 -7.2698 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -6.3727 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -5.5833 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 -4.5527 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -7.3168 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -6.2649 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -4.4270 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -5.3815 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -5.9661 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 -6.9885 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 -4.0808 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 -5.1609 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 -5.7220 -3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 -6.7017 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8485 -4.7445 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0952 -3.7570 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3284 -4.5963 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8376 -6.8177 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1368 -7.4072 -3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0474 -6.6976 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3654 -4.0978 -5.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 -5.1519 -4.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5223 -5.8539 -5.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 4.2444 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 3.7320 -4.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -0.4423 -5.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -0.8497 -3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -1.8247 -4.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -0.5857 -2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 -0.8511 -4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -0.5339 -5.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 1.8029 -5.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 1.4379 -3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 0.7243 -4.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 1.0883 -6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 3.0390 -5.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 3.4803 -5.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0780 2.4311 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 3.1415 -3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 5.3298 -3.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 4.6353 -4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 4.7483 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6419 3.8846 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0967 6.9246 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7222 6.2078 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3302 5.1265 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 6.0026 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5075 7.2548 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0004 8.1963 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8459 8.5211 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 7.5123 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2649 6.4236 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3071 4.4163 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 4.7376 3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6175 4.9618 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9601 6.3674 4.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2074 6.7410 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4147 8.0665 4.1824 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 25 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 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 70 71 1 0 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 25116 1 6 26117 1 0 26118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 50159 1 0 51160 1 0 51161 1 0 51162 1 0 52163 1 0 52164 1 0 52165 1 0 53166 1 0 53167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END