HMDB0067173 RDKit 3D TG(i-21:0/i-22:0/i-16:0) 188187 0 0 0 0 0 0 0 0999 V2000 10.3185 1.3982 -2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6300 0.9870 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6867 0.4615 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8784 2.1227 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8247 2.6324 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 3.7820 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 3.3964 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 4.5974 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 4.1669 2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 5.3958 2.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 5.3093 4.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 4.3816 4.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 4.6091 3.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 3.8003 3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 4.0618 2.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 3.4468 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 1.9223 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 1.2869 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 -0.1346 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -0.9397 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -1.3206 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -0.2546 -2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.9365 -2.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -0.5588 -2.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 0.5205 -3.3418 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5290 0.4151 -2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 0.1666 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 -0.0146 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 0.0789 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -0.3100 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 -0.1283 2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 -0.6461 3.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -0.5245 4.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -1.1609 5.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -2.6262 5.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -3.2221 6.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 -4.7279 5.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -5.1916 4.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -4.6844 3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -5.1918 2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -6.6785 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -7.2699 2.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -6.7585 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -7.3856 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -6.9081 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6890 -7.4667 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -8.9727 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1095 -9.5020 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 -9.4470 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 0.3910 -4.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 0.4189 -5.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 1.4580 -5.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 2.4416 -5.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 1.3039 -6.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 2.3609 -6.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 2.5631 -5.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 1.3051 -5.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 1.4704 -4.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 0.1340 -4.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 0.0403 -3.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 0.3904 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 0.1136 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0723 0.4981 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 1.9794 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7260 2.3193 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 3.8196 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 4.3312 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8544 4.5122 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0697 0.6119 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5737 1.4141 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 2.3938 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9620 0.1206 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2928 0.5317 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8508 -0.6115 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6597 1.0008 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5961 2.9405 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 1.7737 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 1.8008 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3623 2.9950 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 4.6664 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 4.0135 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 2.8882 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 2.7172 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 4.8246 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 5.4387 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 3.2991 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 3.8576 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 6.1562 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 5.8743 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 5.0125 4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 6.3549 4.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 4.5401 5.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 3.3104 4.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 4.3004 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 5.6762 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 4.1520 4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 2.7295 3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 5.1702 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 3.7324 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 3.6622 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 3.8694 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 1.4981 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 1.7576 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 1.8618 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 1.2815 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 -0.6674 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 -0.1919 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -1.8811 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -0.4365 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -1.9537 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -2.0603 -2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 1.4725 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 -0.2656 -2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 1.4424 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 0.2686 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -1.3862 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 0.9475 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.7164 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 -0.0430 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -1.6606 3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -1.0836 5.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 0.5149 5.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 -0.6506 5.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -0.9006 6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -3.0672 5.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -2.8540 4.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -3.0374 7.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -2.7382 5.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -5.0472 6.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -5.2093 6.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -4.9163 4.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 -6.3120 4.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -4.9342 3.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -3.5843 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -4.8423 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -4.6965 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -6.9384 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -7.1598 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -7.1134 3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -8.3662 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -7.1033 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 -5.6573 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 -8.4874 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 -7.1427 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -5.8014 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -7.3122 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9221 -7.1839 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 -7.0100 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 -9.3567 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2268 -10.5003 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8897 -8.8147 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2248 -9.6478 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 -9.6660 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3531 -8.6592 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7980 -10.3697 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -0.6243 -4.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 1.1821 -4.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 0.3017 -6.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 1.2376 -7.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 3.3524 -7.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 2.1476 -7.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 3.3609 -6.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 2.9136 -4.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 0.4257 -5.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 1.0950 -6.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 1.8082 -3.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 2.2108 -4.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -0.1826 -5.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -0.6576 -4.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5918 -0.9733 -3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8925 0.7391 -3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -0.2035 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 1.4659 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0750 0.6292 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4671 -0.9708 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1807 -0.0571 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9252 0.1295 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 2.5163 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 2.2556 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 2.0207 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 1.8348 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 4.0636 3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 5.1400 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 3.4771 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 4.7859 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 4.4894 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7456 4.0113 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 5.5556 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 47 49 1 0 25 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 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 3 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 20108 1 0 20109 1 0 21110 1 0 21111 1 0 25112 1 6 26113 1 0 26114 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 46148 1 0 47149 1 0 48150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 49155 1 0 50156 1 0 50157 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