53346520 -OEChem-05082406563D 44 46 0 0 0 0 0 0 0999 V2000 5.6886 -2.1346 0.3822 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 2.9258 0.6589 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -0.4929 -1.4502 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -1.4635 -2.9179 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.2590 0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.1870 2.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 -1.0322 2.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -1.4110 -0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -0.3737 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -1.2717 -0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -1.9644 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 0.4223 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.8509 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -1.0675 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4239 1.4111 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 1.2959 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.5223 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 -0.3374 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -1.1730 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 0.6424 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 0.2899 -2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -0.1144 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7389 0.4358 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5382 2.4119 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 -0.4195 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 1.8117 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9971 0.1011 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.3322 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 1.4768 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -2.5045 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 -2.6750 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 -2.2019 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8807 1.9354 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 0.7013 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -0.7429 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.9172 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 0.6027 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -0.1710 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1487 3.4204 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0820 2.4286 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2599 2.1758 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8327 -0.5507 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 3.4017 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0707 1.8821 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 19 2 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 18 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 53346520 > 0.8 > 1 116 112 37 47 108 46 76 20 98 72 107 95 119 120 103 75 123 122 38 79 85 70 50 124 71 102 101 66 55 94 110 59 21 26 23 48 36 77 52 63 111 53 114 106 27 93 105 88 41 68 87 117 13 39 25 40 97 100 91 109 67 99 118 80 84 10 34 104 90 22 33 81 86 92 115 19 12 6 82 78 30 29 60 96 24 69 32 56 62 54 65 28 73 15 83 74 113 44 125 89 35 16 8 58 18 61 121 2 31 49 51 17 45 43 14 11 57 64 9 7 3 42 5 4 > 36 1 -0.18 10 -0.43 11 0.36 12 -0.03 13 0.57 14 0.62 15 -0.14 16 -0.15 17 0.12 18 0.62 19 0.58 2 -0.18 20 -0.14 21 0.14 22 -0.18 23 0.03 24 0.14 25 0.18 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.24 32 0.37 33 0.15 34 0.15 38 0.15 4 -0.38 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.42 9 -0.17 > 5.4 > 8 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 8 14 17 19 rings 6 23 25 26 27 28 29 rings 6 9 12 15 16 18 20 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 032E00D800000001 > 67.7183 > 40.598 > 10 15 16950280689833878945 10319926 262 17313114063754092403 10554248 39 17917993850166800438 10674148 151 11887960947860572999 10693767 8 13470140544814782868 10763959 59 18411416237314077664 11991303 11 17774715471722801471 12516196 113 13479133493003680830 12633257 1 14634878552261200795 12778500 126 18334859412073117884 13560911 23 14707217600265545093 13668630 136 11743832561117821753 13685833 64 8286198353318115257 14251764 18 13334743431036247314 14294032 229 16629422254335308560 14840074 17 18201997742155123533 14849402 71 15792312495432411374 14931854 50 14979673257154419005 14933364 13 18187366536491593178 15183329 4 15554448487463996963 15461852 350 18187361061099874623 15475509 35 11314306178858044604 1577012 14 18272083920439138406 17492 89 7852481715993650192 18335252 114 18272081682524203164 190975 80 11674884402768482740 19958102 18 13614526272453378156 20567600 247 9295288343860031477 21033648 29 17968089884982907464 21521239 73 12823294598423886622 21637258 2 9727637197995215222 21792965 106 17845371055539183760 22122407 14 18412833494437208369 22393880 68 14979663412715116343 23569914 2 17619859180504930872 23576562 1 16915930962992850800 24771293 8 16660932183645554686 25223398 141 17345463971875580847 2838139 119 18272647969661834836 397830 11 18187938316782250371 4058900 60 17489314061832855095 439807 62 8574709105404492721 504579 68 15051729760260429249 504843 32 17988641951586638391 5104073 3 16009574781742122904 58083652 198 14129344056507681839 59755656 215 14908186330772689700 6608658 132 16271935865959465153 9689198 14 18186526527236351132 > 575.69 20.89 2.43 1.86 6.05 1.16 0.66 13.38 -0.64 -1.7 0.28 1.79 -0.87 -0.18 > 1195.125 > 331.4 > 2 5 10 $$$$