1156389 -OEChem-06201306473D 49 51 0 0 0 0 0 0 0999 V2000 -3.6543 -3.3892 -1.8999 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 1.6355 -0.5330 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 3.1198 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 2.5800 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -0.3684 0.9135 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 -2.2592 2.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -1.8577 -0.6114 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -0.7785 -1.2334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 1.7809 -1.6233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -1.5930 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 -2.4536 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 0.0645 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 0.2752 2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -2.5221 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 2.4156 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 1.6320 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 -3.3720 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -1.9512 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 2.4837 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 2.0778 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 2.2266 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 0.8886 -2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 1.3345 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 0.7398 -1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -3.6384 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -2.2174 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -3.0610 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 2.6963 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 3.5106 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -2.2991 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -3.5064 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -1.6799 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 1.3599 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -0.0837 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 0.0309 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 3.4362 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 1.8621 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -3.8647 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -1.2895 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 2.8045 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 1.3114 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 0.4182 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 1.2027 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 0.1604 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -4.3014 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -1.7635 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 4.3707 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 2.8793 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 3.8888 3.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 19 2 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 33 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 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 25 1 0 0 0 0 17 38 1 0 0 0 0 18 26 2 0 0 0 0 18 39 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 1156389 > 1 > 6 37 363 216 100 310 26 141 194 283 104 325 308 365 60 362 271 370 197 5 285 103 122 77 142 41 186 361 210 254 52 263 262 105 321 369 337 203 132 368 309 147 72 28 248 46 306 350 179 51 106 290 196 330 154 213 111 120 160 155 118 354 366 4 7 202 93 339 71 68 367 3 251 80 296 327 97 85 58 63 245 36 156 236 180 340 185 206 240 12 130 101 241 59 164 168 64 193 258 225 2 61 112 348 253 139 9 298 31 109 78 249 188 329 357 315 67 282 123 144 73 218 134 57 182 297 333 287 302 300 212 331 1 35 311 208 238 242 246 267 200 255 136 69 222 8 277 177 198 173 281 274 47 201 166 76 247 53 276 172 273 217 143 102 341 161 29 74 301 335 272 127 25 313 113 338 115 99 356 192 199 342 332 55 126 295 140 119 261 82 231 279 21 204 125 355 178 286 189 360 131 79 165 42 353 244 347 110 95 48 135 349 86 207 32 230 221 152 265 228 183 345 299 11 81 243 214 34 169 250 195 252 220 292 284 174 224 91 149 16 18 153 50 346 239 234 159 62 98 320 268 191 190 318 167 288 227 278 116 49 23 326 314 323 235 223 280 129 344 162 343 232 322 226 108 94 358 184 305 75 328 96 30 90 304 289 319 256 211 163 233 88 307 294 266 27 317 257 107 158 175 303 293 260 336 215 259 24 148 17 270 117 65 205 352 10 66 209 187 114 13 54 351 20 92 275 70 22 137 264 124 359 219 40 334 87 291 84 138 364 146 312 89 38 39 121 324 151 157 15 43 33 14 83 45 176 229 44 145 19 316 150 269 181 237 56 171 133 170 128 > 39 1 -0.18 10 0.01 11 0.55 12 0.24 13 0.26 14 0.1 15 0.29 16 0.12 17 -0.15 18 -0.15 19 0.57 2 -0.29 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.42 29 0.06 3 -0.57 32 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.05 6 -0.87 7 -0.34 8 -0.34 9 -0.55 > 9 > 10 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 9 donor 3 5 7 10 cation 3 5 8 12 cation 5 5 7 8 10 12 rings 6 14 17 18 25 26 27 rings 6 16 20 21 22 23 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0011A52500000006 > 78.5808 > 53.331 > 10708813 3 18334864883186330129 11513181 2 18271538562450917878 12156800 1 13565363886249443590 12422481 6 18117589308764704427 12539773 59 17912331309227561509 12788726 201 18194684997333667095 13122387 1 18189046500001211612 13512321 179 12336810051970849854 14081887 123 18269541905242524256 14117953 113 17471264289988138295 14931854 50 18044363061924808966 17093844 170 17538830786948306212 20737093 15 17689951759392518557 20764821 26 18268417117558437392 20905425 154 17830167261968360830 238 59 17537409865632114095 3027735 51 18044369667763415591 3052486 1 18187351165362797034 35225 105 17914367695009438769 392239 28 17838055162887319072 463206 1 17690843788500558599 469060 322 16805615805820645191 6287921 2 17695066600783504179 6438718 38 18409460193011084842 > 565.88 7.05 5.7 2.31 3.18 0.26 0.55 -0.08 -1.41 -4.26 1.64 -0.45 0.76 -2.98 > 1184.726 > 322.7 > 2 5 10 $$$$