67553083 -OEChem-04262412523D 46 49 0 1 0 0 0 0 0999 V2000 2.2161 2.5414 -1.4602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5498 3.0983 -0.2292 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 0.7634 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -2.7830 -0.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 0.6158 0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.3276 0.9815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 0.1573 1.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -1.6184 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 0.1634 -1.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4426 -1.3740 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 0.5420 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 0.3646 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 0.9700 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 0.8582 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.9535 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -1.1948 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 0.2182 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7661 0.5877 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6762 0.9220 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -1.8568 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -1.8110 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -1.1213 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6762 0.5086 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -0.6163 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 1.6781 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 -0.5909 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 1.6860 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 0.5727 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 0.5271 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -1.8511 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -1.6719 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -0.6594 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 1.0820 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 1.9686 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.2383 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -3.0226 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 0.7407 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6941 0.4910 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 1.1313 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -1.6419 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -2.8899 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -0.5563 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 0.7419 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 2.5349 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 -1.4507 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7811 0.5938 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 20 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 42 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 22 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 M END > 67553083 > 0.8 > 1 75 197 153 224 96 159 198 52 60 121 185 71 80 107 182 172 170 105 221 206 15 4 112 31 90 88 214 157 26 92 98 140 17 50 115 99 143 100 193 27 106 219 138 48 84 168 76 16 123 164 201 194 117 167 204 135 119 174 77 3 111 137 104 102 24 103 13 78 163 73 156 227 28 207 176 146 196 236 216 230 46 223 190 181 82 148 6 118 180 142 79 229 66 186 131 101 89 109 144 56 189 95 161 108 188 213 63 179 134 47 235 225 64 36 21 192 59 139 199 41 25 145 160 7 44 155 74 173 85 154 53 86 11 14 12 69 127 210 67 5 129 171 150 55 133 205 19 114 128 222 65 233 68 38 72 184 9 45 110 187 40 37 166 232 2 151 97 191 226 113 183 34 8 141 175 203 20 200 93 217 132 195 212 81 33 116 10 57 35 208 126 169 22 162 178 61 87 39 23 177 147 209 83 152 215 234 30 124 218 149 202 231 211 220 122 51 165 136 42 58 94 54 130 49 158 125 43 120 228 70 29 62 32 18 91 > 36 1 -0.14 10 0.14 11 0.57 12 0.44 13 0.44 15 -0.29 16 0.01 17 -0.15 18 -0.29 19 -0.29 2 -0.18 20 0.62 21 0.48 22 0.01 23 -0.15 24 0.23 25 -0.15 26 -0.15 27 0.18 28 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.37 43 0.27 44 0.15 45 0.15 46 0.15 5 -0.66 6 -0.73 7 0.03 8 -0.57 9 0.2 > 7 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 7 8 22 cation 5 5 12 13 18 19 rings 5 7 8 22 23 24 rings 6 23 24 25 26 27 28 rings 6 9 10 14 15 16 17 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0406C73B00000001 > 46.6773 > 45.779 > 10006869 2 18339355250483750130 10076449 9 9151169878992725356 10429389 143 17847056696831900320 10533779 1 18043240242491439797 10674148 151 18040714789019793744 10816530 90 18042140863848491684 11089746 13 17968093170210784879 11297750 10 17390221526005554670 12107183 9 17603865632636509954 12633257 1 17385725832953195527 12778500 126 16660361485465480092 12838862 33 18114734950831039733 13150687 139 17418380181220206535 1361 4 10159713386428278556 13631057 29 10807940353344334375 13673619 4 9223229637431004507 13685833 64 11458422436317043970 13914758 101 18412542119808656850 14251764 18 16877662400231069763 14251764 30 8430319039036512617 14347424 109 18334286566757685658 14556957 393 15554458417766107185 14617045 38 10807940366435153277 14767858 380 13614525168741292618 15142383 8 16298379172025733038 15183329 4 17676485064052208633 15238133 3 17822302309613988142 15289351 153 17846498089876080314 15301273 46 18410015442995070574 15320295 40 16917344819224316344 15361156 5 13110970829685507075 15461852 350 18059575848897983967 15537594 2 9727640479598454449 19302320 297 17968107408497558541 20105231 36 13479130177869288280 20511986 3 18272927207034547679 20567600 254 18060699498658655498 20715895 44 18336268959745970625 21033648 144 18334290934476077775 21033648 29 17968109586013809091 21054139 6 11455897957725204452 21150785 3 14045742638629245414 21267235 1 8862939481165781991 21298829 104 18410014299911706221 21521721 280 9439398039326635814 21774942 28 18271246006627153889 23522609 53 16951147186780424038 2838139 119 18409448124511309053 3178227 256 13262396666200006096 3633792 109 17988649536783283526 393628 179 18340756088111276009 404807 78 13110666294375445548 4144715 1 17897179128653911866 4325135 7 14979961384439359265 439807 62 11527677353730553965 484989 97 11599426058026116268 5385378 56 17676767561595386531 54039377 194 8286198370593001856 5912855 24 8501283726948390142 6009941 240 17749113318105836850 6328613 192 17823145677977222116 636775 8 8214148486654431640 6394761 36 18260829294037770666 7226269 152 18040434403809851905 9981440 41 18334303080522570659 999808 66 11458421332199290913 > 548.3 22.87 2.57 1.42 0.83 0.29 -0.22 15.27 -2.37 3.13 0.38 -0.86 0.04 0.83 > 1177.845 > 305 > 2 5 10 $$$$