53383139 -OEChem-05062413433D 56 59 0 1 0 0 0 0 0999 V2000 -1.5307 1.1962 -1.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 1.4456 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -0.5306 0.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -0.4802 -1.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 -1.6301 0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 0.0380 0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7136 -0.4273 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 0.3424 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 1.2649 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.8674 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 0.9740 -2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 -0.7318 -3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -1.4692 -2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 0.2600 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -2.3758 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -0.4169 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 1.3989 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 2.2633 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -2.6833 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -3.6852 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 0.3233 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -3.9856 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 2.5315 3.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 3.3960 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -4.4869 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 3.5300 3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 0.8006 -1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 0.5442 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 1.4990 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 1.2425 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 1.7199 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -0.6216 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -1.1699 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 1.7509 -2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 1.2538 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 1.0144 -3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 0.0338 -3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -1.6884 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 -0.7981 -4.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -2.4805 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 -1.2815 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 -1.4581 -3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 0.6314 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 2.1820 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -2.3848 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -4.0886 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 -4.6081 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 2.6333 4.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 4.1713 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 -5.4997 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 4.4107 3.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 0.6311 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 0.1807 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 1.8698 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 1.4153 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 2.2635 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 33 1 0 0 0 0 5 15 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 53383139 > 0.8 > 1 16 22 28 12 24 26 23 17 27 11 21 20 13 4 14 8 19 15 5 7 3 2 29 18 10 9 6 25 > 43 1 -0.57 10 0.12 14 0.63 15 0.18 16 0.36 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 33 0.37 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.5 7 0.3 8 0.57 9 -0.14 > 6 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 4 7 11 12 13 hydrophobe 6 10 15 19 20 22 25 rings 6 21 27 28 29 30 31 rings 6 3 5 10 14 15 16 rings 6 9 17 18 23 24 26 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FE300000001 > 110.9601 > 45.712 > 10940486 97 17196572191793216718 11377469 6 17691097367970844431 11421498 54 18272358768265760183 11582403 64 17624452725009521973 11640471 11 17912094853998067640 11763715 3 17771598223203571707 12160290 23 17608685973655532050 12293681 160 18341600572843045227 12655364 131 18118947128426983202 12788726 201 17917141698695886925 13009979 54 17768221550122892299 13103583 49 11167390594574116527 13140716 1 17472168505458963866 13149001 5 17909535491533915839 133893 2 17971752177494073834 13911987 19 17968100858276144036 14114206 34 18272928332690298349 15328829 1 17983005653144587779 15775530 1 17187269709198969451 15842332 3 18055065463216867779 17980427 23 16612518113177362321 17980427 26 17975999582322068950 1813 80 16772941648932299125 19319366 153 18196386822564628041 20505436 4 17912668833269294792 20600515 1 17397867881303087442 20602899 9 18187925135442742119 21033650 10 17843992324224984572 21756936 100 18126597602962181936 229495 10 17974286517721513801 23419403 2 17622723541374950235 238 59 17605262995846275399 238918 7 8788959966752192655 266924 1 18198894812792776955 266924 78 17970640575506829583 27425 322 17909590261073555716 283562 15 17975440189039860698 376196 1 16516505747093696085 394222 165 17168965851347656858 469060 322 16591149555847204586 497634 4 17757308077073297060 57527585 21 17699037242040482764 59755656 520 18191894308484997204 633830 44 18194988278508160404 6677587 24 16448636201716139623 70251023 43 17418096580440249436 9981440 41 17676199161175414076 > 611.28 8.48 4.71 3.92 8.5 3.42 1.32 -4.4 9.64 -1.39 -5.91 -3.98 -1.38 -3.96 > 1338.845 > 328.1 > 2 5 10 $$$$