55876381 -OEChem-03192402333D 52 55 0 0 0 0 0 0 0999 V2000 -3.0884 3.1730 -1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 2.7835 -1.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -3.2624 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -3.2470 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 2.4661 0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 3.0196 -0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -2.0431 0.5742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 0.5999 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 1.4016 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 1.2178 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 3.4993 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 2.4198 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -0.5625 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 3.0770 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 0.7212 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 2.5979 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 1.3924 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -1.0863 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0456 -0.4500 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 1.1513 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 0.2054 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -0.9148 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 1.4591 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -0.8480 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 0.3389 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -2.1526 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -3.1772 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -3.3178 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -3.4975 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -3.5561 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -3.4083 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 4.4077 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 3.7503 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -1.0675 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 1.2133 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 3.4525 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 2.3815 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 3.2972 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 -1.9992 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -0.8782 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 0.2853 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 1.7874 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 0.1711 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 2.3767 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 -1.7080 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6088 0.3912 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -3.0166 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -4.1003 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -1.1284 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -3.5764 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -3.6893 -3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -3.3864 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 55876381 > 1.6 > 1 21 50 56 26 9 41 61 3 37 31 42 32 4 46 47 34 15 54 11 44 33 55 64 43 13 29 57 60 40 49 65 24 5 52 17 45 20 67 23 25 14 66 51 48 16 39 63 12 2 62 18 19 59 7 53 36 58 35 30 28 6 8 10 38 27 22 > 46 1 -0.57 10 0.09 11 0.36 12 0.54 13 -0.15 14 0.57 15 -0.15 16 0.44 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.3 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.48 28 -0.04 29 -0.15 3 -0.28 30 -0.15 31 -0.01 34 0.15 35 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.37 5 -0.47 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.73 8 0.03 9 0.08 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 3 28 29 30 31 rings 5 5 8 9 10 12 rings 6 17 21 22 23 24 25 rings 6 8 10 13 15 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03549B1D00000001 > 71.3734 > 50.836 > 10675989 125 16756056689546150543 1100329 8 18267305515523570552 11513181 2 18129665171151541782 12156800 1 17325425321109327832 12422481 6 18118148921355048009 12978246 48 18410855443148752946 13122387 1 18410019805584636238 13165054 189 17694513551379287689 1361 2 18122329195511903421 13642711 20 16383367821665508397 14117953 113 18267585702210533453 14840074 17 18411710893529101971 15001296 14 18265049326538138896 15297060 5 17703517652733168651 15664445 248 16606017813920095701 15840311 113 17051630154737858153 161222 619 18049754870016652035 17492 54 18269816702168140639 19930381 70 18263083223511877449 20764821 26 18049999201383014964 22113638 7 18337392737685904356 23559900 14 17976814294673657208 338550 245 18191026900794695172 35225 105 17559937896791626878 4403749 210 18119507866598808232 463206 1 18266745872858835417 6287921 2 17770806531892384075 > 599.55 9.67 5.82 1.62 5.33 2.44 0.23 -0.81 -1.65 -1.21 2.67 -0.92 0.38 -1.42 > 1310.478 > 325.2 > 2 5 10 $$$$