HMDB0068100 RDKit 3D TG(i-22:0/20:0/15:0) 182181 0 0 0 0 0 0 0 0999 V2000 1.4444 6.1093 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 6.2077 2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 5.0706 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 5.1757 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 4.0310 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 2.6886 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 2.5414 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 2.6096 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 2.4913 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 1.2209 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 -0.0313 -2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -1.2228 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -1.3354 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -1.5506 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -1.6054 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -2.5685 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -2.4470 2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -1.0914 3.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -0.8029 3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 -1.6220 4.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -1.1319 4.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -2.9501 4.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 -3.6779 5.5122 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1751 -4.1740 6.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -3.0261 7.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -3.1235 8.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -4.2831 8.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -1.8950 8.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -1.8231 8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -1.8627 7.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 -1.7905 7.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -1.8124 5.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -0.6290 4.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 0.6864 5.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 0.8380 5.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 0.7527 4.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5516 0.9281 4.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 0.8378 2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 1.0162 2.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1970 0.9305 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8976 -0.4129 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 -4.8167 4.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 -4.1722 3.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4113 -4.7279 2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6015 -5.9343 2.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 -3.7382 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2414 -3.7948 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -2.7492 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0418 -2.8257 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -2.7550 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -2.7999 -2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -1.6020 -3.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -1.6629 -5.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 -2.8510 -5.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -2.8856 -7.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.7189 -8.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -1.1914 -8.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -0.7325 -7.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 -0.0792 -8.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 0.3326 -7.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 1.2111 -6.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 2.4866 -6.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 3.1896 -5.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 4.4839 -5.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 5.5340 -6.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 5.0257 -4.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 5.0578 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 6.5350 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 6.6652 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 7.1724 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 6.1283 3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 5.1289 2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 4.1129 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 5.2515 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 6.1005 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 4.0775 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 4.1280 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 2.5452 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 1.9314 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 1.6054 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 3.3655 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 1.8726 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 3.6169 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 3.3915 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 2.4855 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 1.2558 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 1.1993 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -0.1275 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 0.0316 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -2.1775 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -1.0458 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -0.4938 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -2.2507 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -0.7346 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -2.5200 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 -0.5697 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.7367 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -2.5592 3.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -3.6007 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -2.8041 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 -3.1435 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 -0.2824 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 -0.9928 4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 0.2796 3.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -0.8949 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -3.0071 5.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -4.8676 6.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -4.6675 7.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 -1.0127 8.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 -1.9009 9.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.6082 9.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -0.8433 9.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 -1.0124 6.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -2.8266 6.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -0.9021 7.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -2.6817 7.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -2.7293 5.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -1.8082 5.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -0.6426 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -0.7444 3.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 0.8846 6.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 1.4902 4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 0.1007 6.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 1.8498 5.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 -0.1819 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 1.5963 3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 0.0854 4.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 1.9201 4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -0.1547 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 1.5845 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 0.2134 3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7909 2.0364 3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2910 1.0379 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7041 1.6942 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1566 -1.2661 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8027 -0.4643 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4384 -0.4636 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -5.5117 4.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -5.3503 5.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0259 -4.1827 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -2.7522 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3265 -4.7893 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -3.6103 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -2.8318 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -1.7076 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 -1.8954 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3992 -3.6626 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -3.6720 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -1.8596 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -2.8998 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 -3.7373 -3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 -0.6596 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 -1.5780 -3.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.7221 -5.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -1.7790 -4.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -3.8004 -5.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 -2.9897 -5.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -3.8268 -7.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -3.0600 -6.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -1.9663 -8.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -0.8676 -7.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 -0.2983 -9.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -1.9129 -9.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 -1.5573 -7.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 0.0653 -7.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 0.7660 -9.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 -0.8080 -9.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5154 0.8494 -8.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 -0.6097 -7.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 0.6588 -5.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0175 1.5355 -5.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3017 3.1383 -7.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 2.3509 -7.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 2.5421 -5.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8089 3.3647 -4.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 4.2967 -6.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6145 6.1555 -5.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 5.1513 -7.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 6.2768 -7.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 5.5711 -4.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 5.7196 -4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 4.1879 -3.8999 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 23 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 23106 1 1 24107 1 0 24108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 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