60159930 -OEChem-04242420033D 42 44 0 1 0 0 0 0 0999 V2000 8.2379 2.0642 -1.1647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 0.0615 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3591 -1.1215 -0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -2.4880 -1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -0.4896 -0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -1.4499 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 0.9367 0.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 -1.2309 0.1079 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0701 -2.0618 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -1.8808 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 0.7919 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 0.2202 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 2.1610 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -1.7161 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 1.0240 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -1.0207 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 2.9621 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3056 2.3952 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -1.5918 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 0.2026 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 0.2836 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -0.9397 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 0.8548 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 0.5269 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5144 1.5062 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -1.0878 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -3.0734 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 -2.1392 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -1.9555 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 -2.8900 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -0.8419 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 2.6118 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1455 0.5894 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2491 4.0293 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1168 3.0219 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -2.5467 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 0.6966 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 -1.4464 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 1.8111 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 1.8193 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 2.3766 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 0.9992 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 14 2 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 60159930 > 0.8 > 1 86 81 96 88 163 129 175 134 85 17 151 94 145 184 79 113 135 54 30 155 32 157 37 167 57 176 124 130 189 188 137 75 131 101 74 28 118 59 41 132 181 77 178 194 168 125 148 60 115 162 103 136 180 127 193 51 92 64 4 114 69 3 106 22 52 138 50 56 173 44 149 68 150 6 7 144 164 55 73 49 185 120 83 174 13 102 119 58 146 183 122 89 36 26 140 128 87 70 65 19 121 45 147 82 161 100 72 117 105 78 123 25 166 160 39 24 20 110 192 104 40 46 187 42 179 172 23 126 133 16 53 2 29 35 38 34 31 99 111 63 9 67 8 152 170 190 153 84 62 158 43 71 10 97 169 14 143 109 156 18 11 76 182 165 93 80 12 48 139 33 66 61 15 108 98 171 5 21 27 112 142 154 141 47 191 91 90 107 177 159 95 186 116 > 35 1 -0.29 10 0.28 11 0.08 12 0.08 13 -0.15 14 0.54 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 0.57 25 0.35 3 -0.36 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 5 -0.57 6 -0.73 7 -0.55 8 0.28 9 0.3 > 7.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 11 12 13 15 17 18 rings 6 16 19 20 21 22 23 rings 6 2 3 8 10 11 12 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0395F7BA00000001 > 72.8194 > 45.714 > 10411042 1 17832988626756223771 10669705 176 18413673513247508174 10763959 59 18341331175836850672 10883706 163 17894909624568866733 11315181 36 17604148233211422955 11719270 70 18060132099467846870 11991303 11 16917063425614594966 12166972 35 11671779386580344258 125118 31 18260830449711482188 12895837 130 18411981365000028045 13073987 5 18187366523491407131 13402501 40 18412822469525171353 13668630 136 15123787405241755429 13782708 43 10519985946432729542 13911987 19 17275386508280005847 14251757 52 18187364364035109484 14556957 393 16056609780165049968 14931854 50 18130499722505987841 15183329 4 18342457015466172362 155225 5 18339079264001328281 15604295 49 18195806496145172024 15961568 22 18335700520645478077 16994733 274 17968659445345028504 17780758 139 11386363730199299215 18608769 82 18409735097489562899 20281389 69 18335421279277893378 21033648 29 18272358815425699418 21150785 3 12895074051054906986 21279426 13 18272661108531204758 21298829 104 18337111147252050693 21424621 283 18187366545514291482 21859007 373 18201141218634298576 23559900 14 18201146728877041593 2838139 119 18411696620925431324 393628 194 18335704927493381789 397830 11 8069736357092621470 4073 2 18259989279385554530 439807 62 10592041366921936397 445580 37 18411989087251161604 44802255 64 17988647449271007470 5104073 3 17894632509373961803 5718773 13 9943803383182073036 59567204 34 18410293627125324025 6327066 14 18337105679636636069 6328613 192 18261114093145315932 636775 72 18409164446064213112 636775 8 8286212686695231600 9981440 41 18333734611504544987 999808 66 11311768523385460933 > 482.92 22.15 2.87 0.96 23.98 0.63 -0.05 17.69 -5.14 -2.97 -0.25 0.2 0.04 0.08 > 1027.365 > 267.5 > 2 5 10 $$$$