44528713 -OEChem-04262415293D 68 72 0 1 0 0 0 0 0999 V2000 -0.2827 -5.8024 2.7109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -7.7161 0.1016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 5.4372 -0.2186 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 5.8436 -0.3471 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -1.5377 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 0.6379 2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -0.5678 -0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 -0.1015 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 -1.8083 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2339 -1.0084 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 0.9581 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -1.3238 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -1.2485 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 0.8056 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -0.5013 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 1.6289 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -1.4435 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -3.3065 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 0.1088 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 1.7337 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -0.2162 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -3.8404 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 -4.1318 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 0.8218 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 2.7235 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 1.4577 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 -5.1994 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -5.4908 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9758 2.1388 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4978 3.4371 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 2.1714 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -6.0247 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 3.1611 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 3.1836 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 2.3456 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 4.4350 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 3.5973 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9774 4.6420 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.2162 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 0.0630 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 0.9290 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 -1.1359 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -2.3926 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 -2.2618 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.3466 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 0.8088 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 1.3185 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -0.5737 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 -1.0172 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 2.6362 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 1.7525 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.5324 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 -2.1262 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 1.1266 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -0.5737 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.5077 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -0.1755 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -3.2048 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -3.7581 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0418 2.9499 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 0.7203 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -6.1197 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9677 4.2084 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 1.9618 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8265 3.7181 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 3.0327 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 1.5382 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9271 3.7586 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 32 1 0 0 0 0 3 36 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 24 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 58 1 0 0 0 0 23 28 2 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 60 1 0 0 0 0 26 31 2 0 0 0 0 26 61 1 0 0 0 0 27 32 2 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 33 2 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 M END > 44528713 > 1.2 > 1 278 183 83 52 245 406 191 456 375 28 279 267 353 116 157 222 458 454 350 371 285 164 110 256 58 155 343 228 115 88 397 160 379 415 99 27 284 425 464 405 380 204 332 257 82 329 184 282 41 410 93 217 119 120 333 440 34 319 373 167 334 210 134 170 430 386 129 72 158 389 19 276 169 264 106 468 44 126 299 274 13 137 269 112 86 21 418 452 224 35 176 355 320 321 255 453 449 358 349 97 408 462 76 447 331 300 236 241 301 393 308 60 143 50 328 202 372 335 392 6 226 199 17 117 277 195 388 446 401 51 443 251 402 69 25 370 342 420 368 428 29 304 441 451 424 445 153 263 98 135 84 347 23 198 232 186 190 147 288 460 227 436 238 338 272 400 457 57 146 395 409 467 423 383 472 258 471 105 322 102 138 249 151 359 289 131 431 40 427 354 361 422 90 366 96 413 109 127 22 363 351 7 122 214 437 139 266 150 348 62 461 411 166 103 261 317 434 378 104 71 283 302 124 346 367 213 221 77 33 296 394 398 2 412 309 364 180 181 469 234 59 179 365 220 203 197 356 382 262 326 188 344 37 20 417 314 107 381 357 185 178 193 168 45 161 12 313 360 463 403 306 145 466 336 448 390 265 297 385 14 352 246 182 74 315 194 206 219 171 250 100 70 318 248 291 271 148 73 465 229 43 85 91 374 295 407 231 78 438 341 31 330 87 177 369 292 384 10 303 387 67 281 376 450 5 56 159 123 154 95 8 89 174 391 49 233 316 18 287 421 239 259 53 243 94 362 165 209 208 435 311 455 442 80 68 64 310 244 240 253 15 136 340 101 16 247 63 470 399 133 298 55 47 327 268 142 252 323 396 162 205 144 36 9 312 121 152 156 163 324 92 172 75 433 337 459 11 114 260 118 212 38 65 404 419 215 230 225 128 345 294 111 42 211 48 81 196 426 216 432 54 293 286 149 325 140 254 235 3 444 275 429 173 141 32 189 200 4 201 305 26 132 273 46 218 416 223 207 237 242 187 39 280 30 108 377 79 175 61 339 113 439 290 66 307 125 192 130 270 414 24 > 46 1 -0.18 11 0.14 12 0.27 13 0.27 14 0.27 17 0.3 18 -0.14 19 0.3 2 -0.18 20 -0.14 21 0.28 22 -0.15 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.09 3 -0.19 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 0.19 4 -0.19 5 -0.56 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.81 8 -0.66 9 0.42 > 9.4 > 8 1 5 acceptor 1 6 acceptor 1 7 cation 6 18 22 23 27 28 32 rings 6 20 25 26 30 31 33 rings 6 29 34 35 36 37 38 rings 6 5 8 9 17 19 21 rings 6 7 11 13 14 15 16 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A7744900000001 > 102.628 > 40.599 > 10290309 65 18341345395882399170 10675989 125 18055362327436160736 10816530 145 18044085980688838684 11136131 41 18119243970062994097 12788726 201 18194107749625184307 12988421 55 18261380127197555541 14068700 675 17614556373578983110 14659021 117 18197206155995265585 14856354 85 18196938992530087276 15326921 28 18411416219843961224 15400415 2 18339083687959937892 15439362 3 18341898442485696638 15513586 35 17026298900727994588 16114785 44 18341900735629168579 16990350 14 18123190100152876656 18393751 57 18408610240716427737 18470217 77 17838317928975088250 19304671 126 17487911007475885156 20691028 202 18410577267082271132 21033648 29 18409457963923103644 21133410 221 17486752333058619320 21792938 324 16822469884481320578 23522609 53 17128459698086657761 23559900 14 17543357051887977449 244849 19 17393925793658269241 3418910 222 17474391752546771164 376196 1 18129668495546133302 4144715 1 18266182910948764526 44249763 50 17631720677949097524 4616759 239 18127398167949927840 5219985 13 18340491075363753261 550186 72 17762903569029962780 563151 97 18339918230438373327 6086070 43 16818547931649446949 6371380 46 18195541302929986558 6376802 90 18341622559609172542 6609424 69 12296164130859438144 6695519 79 18125754264727303075 6697151 62 17036117114741280455 6700243 42 17478374106130814276 9555976 147 18191299589180908748 9896288 288 18262525895660552339 9981440 41 18336274448898635907 > 749.51 16.38 11.78 1.64 44 12.24 -0.44 -30.09 -3.5 -19.7 -2.32 -0.32 1.49 -0.13 > 1601.487 > 417.1 > 2 5 10 $$$$