9887712 -OEChem-04242400543D 53 55 0 1 0 0 0 0 0999 V2000 -1.8232 4.1754 0.4026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 0.3120 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -3.5002 0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -1.2087 2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 -2.7672 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 1.1068 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -1.4847 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -2.1679 0.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2670 -1.1727 1.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2442 -1.9751 -0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7487 0.2571 0.7234 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6313 -0.5060 -0.5200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5951 1.2370 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -0.2697 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 1.0436 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 2.3296 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.9452 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 3.2313 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 1.7045 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 3.0392 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 0.8486 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 1.4597 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -0.5252 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 0.6708 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -1.3140 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -0.7160 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0474 -2.7096 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5211 -3.0437 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -2.0883 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.4950 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -2.3303 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 0.5877 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -0.1701 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -0.5311 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -0.8421 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 -3.6037 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -0.9406 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -2.4527 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 0.1997 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 2.4926 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 4.0787 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 2.6442 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 1.2197 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 1.6051 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 2.5349 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -1.0010 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 1.1426 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -2.3910 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 -3.5073 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 -2.6356 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7414 -3.9851 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 -3.1288 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1252 -2.2481 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 44 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 9887712 > 0.8 > 1 272 273 2 69 91 295 301 26 253 228 287 199 224 60 28 59 165 305 113 120 239 77 269 187 198 129 148 15 173 189 270 10 257 215 184 84 18 30 56 222 42 128 244 181 73 193 86 241 58 223 192 258 156 126 50 175 292 118 11 250 142 267 278 167 255 218 9 17 83 261 20 121 265 85 155 243 284 293 74 144 48 309 147 38 245 33 32 200 41 157 61 98 71 124 105 55 280 283 203 52 21 51 300 296 217 271 268 166 103 170 112 107 311 131 290 263 82 62 286 151 80 277 81 104 212 304 111 125 12 211 88 252 183 240 214 236 163 3 132 207 135 216 46 191 37 178 29 141 149 143 206 161 202 24 47 145 233 70 76 169 110 5 44 194 160 213 299 7 136 106 266 289 100 23 294 127 162 133 34 13 288 195 231 186 116 130 4 14 89 180 291 171 275 246 6 232 139 238 190 45 210 185 308 279 168 63 19 92 208 115 234 79 153 78 119 254 72 196 97 249 39 247 36 235 230 108 152 87 138 179 8 307 96 220 123 303 225 209 229 49 177 93 57 22 16 242 65 94 259 150 31 297 27 282 302 40 262 188 251 154 99 205 66 197 54 95 64 43 281 75 68 25 227 122 90 172 164 102 53 159 117 134 298 226 221 204 312 248 182 35 285 256 176 114 237 174 158 101 219 109 140 260 310 264 201 67 137 276 274 306 146 > 38 1 -0.18 10 0.28 11 0.42 12 0.28 13 -0.14 14 0.28 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 0.29 2 -0.56 20 0.18 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.15 41 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.68 6 -0.68 7 -0.36 8 0.28 9 0.28 > 7.2 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 6 13 15 16 17 18 20 rings 6 2 8 9 10 11 12 rings 6 21 22 23 24 25 26 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0096DFE000000001 > 83.7745 > 65.988 > 10928967 22 18271229569560673695 11315621 136 18193564368243929310 114674 6 18044642329720605387 117089 54 18341902831267787031 11796584 16 18264485074983020885 11991303 11 17825942625479881597 12553582 1 18272073985810563373 12633257 1 14548727426499225849 12788726 201 18199755747688204904 13103583 49 18131082502402185713 13135754 10 17345205410470220681 13383661 66 17773896224160360334 13533116 47 18196368346306299419 1361 2 17605006964946949604 13631057 29 18408325471489043892 13690498 29 18334011697050318573 13726171 33 17916600734839180136 13911852 28 18413101780297002007 14251757 5 18409170973976224411 14251764 30 18342177760813733431 14420673 8 18341897325646246423 14866123 147 18126000456695635577 15250474 111 18118400640291662866 15537594 2 18335709312564202449 16991981 162 16083317871392170725 17909252 39 18271241617539810514 19319366 153 18187076287235281038 20028762 73 16975314657794371748 20775530 9 18338785802118151039 21033648 29 15626223455843393705 21054139 6 18113900408514816266 21774942 28 12613572650751398215 22950370 63 18411984637221853261 235170 7 16660637423533248143 23845131 108 16683991399312658561 24893989 43 17556018335645498575 25222932 49 18341327876853815166 2838139 119 9079108947570029449 329604 57 18409451354252810606 3737641 26 18412538833974143593 4058900 60 17046272195029916897 44880168 125 17131835326355536863 5309563 4 18412259532746841091 57527585 21 16083089216060441940 5912855 24 18269285564478116800 6823239 73 18341885311926179859 7097593 13 17984971851003748677 7970288 3 18341609291843557327 86090 222 17532365560473504027 8863177 126 18341330089120291351 > 542.88 14.61 4.53 1.49 11.65 1.23 -0.01 -16.86 3.83 1.93 -1.39 -1.87 0.18 -0.31 > 1143.508 > 305.9 > 2 5 10 $$$$