28910092 -OEChem-04162406473D 47 49 0 0 0 0 0 0 0999 V2000 -5.1103 0.8937 -2.0851 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 -2.6272 1.7317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 -2.1820 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.6240 -0.5672 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9137 2.5592 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 -0.1162 0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 1.2527 0.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 1.2853 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1956 -0.5467 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -0.3302 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 1.6476 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 0.8776 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 -2.0074 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -1.7964 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.4397 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 0.8531 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 2.4551 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 0.0927 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 2.1546 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 2.9500 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 -0.5690 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -0.2652 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -1.5090 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6414 -0.9016 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -2.1450 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 -1.8414 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 1.4800 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 1.9585 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0416 0.0766 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 -0.4475 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -0.0828 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8866 0.2981 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 2.7214 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 1.5316 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 1.1183 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -0.2017 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -2.6734 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 -2.3117 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 -1.9458 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -2.4546 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 3.0055 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -0.6957 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 0.7680 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 3.8936 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 -1.7765 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6885 -0.6658 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -2.8777 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 44 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 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M CHG 1 4 -1 M END > 28910092 > 0.8 > 4 141 303 234 173 119 289 67 388 227 301 226 123 199 237 324 147 88 100 135 204 164 251 351 145 255 361 169 242 136 208 170 343 194 344 197 162 109 174 117 296 375 376 356 27 225 118 140 270 286 172 37 260 40 391 223 389 220 14 179 214 377 229 184 263 213 394 152 368 336 300 281 230 133 341 310 114 86 70 115 192 143 21 241 318 212 221 171 386 282 298 92 319 238 311 42 189 79 41 29 161 256 315 195 130 55 176 279 235 65 112 381 101 278 64 127 233 205 82 107 182 364 322 333 347 202 365 290 280 392 331 163 285 359 224 201 283 366 49 137 120 378 73 45 7 273 358 167 131 393 48 219 353 340 350 232 305 89 383 247 81 178 269 19 71 236 380 346 306 243 259 218 44 166 209 384 46 272 217 77 12 327 372 116 200 246 139 22 128 52 180 345 292 271 264 108 156 349 17 191 203 175 38 129 93 122 352 121 314 24 8 5 177 97 275 6 339 186 240 16 68 94 25 53 105 231 307 228 257 268 267 338 1 36 146 330 396 84 183 277 34 253 59 15 134 215 367 193 9 374 216 248 157 95 39 329 276 196 3 334 265 362 357 323 168 198 32 62 258 90 142 369 87 153 148 104 266 83 181 348 138 28 85 80 57 210 165 244 390 43 261 33 113 23 385 284 379 211 10 99 106 245 321 74 299 252 222 254 187 316 387 20 150 355 72 111 66 126 155 188 125 159 144 98 302 312 124 190 332 76 239 373 326 293 154 262 328 63 382 250 13 371 35 103 395 295 363 207 325 335 291 287 50 151 75 11 317 78 354 297 206 304 18 26 47 158 91 337 96 60 58 54 320 110 51 342 370 102 2 30 61 132 56 249 274 31 160 69 294 309 308 288 313 360 185 149 > 30 1 -0.18 10 0.27 12 0.37 13 0.28 14 0.28 15 -0.05 16 -0.12 17 -0.05 18 0.28 19 0.54 2 -0.18 20 -0.14 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.56 4 -0.85 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.81 7 -0.57 8 0.27 9 0.27 > 7.2 > 7 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 cation 6 21 22 23 24 25 26 rings 6 3 6 9 10 13 14 rings 6 7 15 16 17 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01B9220C00000004 > 64.4559 > 35.522 > 10280341 67 11171356486842782158 10533779 47 18265628757263128507 117089 54 18055080861577860550 11796584 16 18187352251287922426 11809386 21 18265328409518908784 11961588 58 9007064526207601205 12166972 35 17749395888014338924 12403259 118 12679178357986071745 12422481 6 17060070206942784700 12633257 1 16128374925769369580 12760667 363 18272929414457339973 13673619 4 18114184194099178755 13782708 43 18261954175826887187 13914758 101 17060619984922384553 14211702 104 18341331107222576546 14216079 64 18412546539667711955 14251764 30 18337955704861438507 14767858 380 13767921347209754319 15042514 8 18271810073050792760 15510800 12 18272093743552201294 18335252 98 18189056554889183040 193927 3 18413108359997021140 21279426 13 18335132094402362987 21315764 119 17677042430875160782 21623969 137 18272932743632377710 21682296 61 18059858333371292214 2303208 19 18261110806999299987 23424784 1240 17988651731986286886 23559900 14 18335973250894589877 25122255 55 18409169913424971586 2748736 6 8790613580326109774 3089732 80 18412548721411027294 329604 57 18410295809316298342 34797466 226 17313667182247908892 4107672 100 17313378999133344047 439807 62 18333732390715964138 4461854 278 17704071811964831974 484985 159 18408327670870892027 5104073 3 18131347484746729984 513202 73 18343305855643854865 563151 40 17749953237800190265 56633871 153 18130786827873379447 59755656 215 18336820905692694230 636775 8 18411147922739641510 7918774 8 18338243755211435954 > 511.24 17.95 3.12 1.53 14.97 0.5 -0.31 -15.93 0.08 -0.98 1.08 -0.95 -0.21 3.22 > 1059.079 > 292.8 > 2 5 10 $$$$