49792219 -OEChem-03282411443D 43 46 0 1 0 0 0 0 0999 V2000 -3.1539 3.4683 -0.5150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 4.1654 0.7593 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -3.4082 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -3.1387 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -1.8299 -1.4776 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -2.9876 1.2359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -1.1382 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -2.5401 -1.3062 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8346 -1.2373 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -2.5417 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -0.2766 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -2.5422 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 1.1084 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -0.6782 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -1.6978 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 -2.0258 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 1.9855 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 1.5689 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6362 -0.4952 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 3.3231 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 2.9063 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 0.7791 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 -0.6522 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 3.7836 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 1.8964 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 0.4652 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1122 1.7395 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 -1.0018 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 -0.3270 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.9752 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 0.0288 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -1.3786 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -2.6179 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 -1.6078 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 -2.3719 2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 1.6432 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 0.8985 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 3.2649 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 0.9016 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4509 -1.6385 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 4.8249 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 0.3429 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 2.6009 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 49792219 > 0.8 > 1 399 267 432 430 58 234 389 172 338 198 352 231 289 374 295 162 10 41 470 340 86 232 100 194 274 266 296 211 404 294 304 219 122 96 322 181 185 310 151 388 314 411 52 258 227 420 454 358 65 74 281 351 319 325 460 243 259 369 334 189 400 405 392 171 24 265 254 284 313 55 431 269 125 323 22 435 355 126 464 442 437 448 182 416 327 186 422 333 235 12 218 136 282 378 142 311 315 456 347 270 361 212 220 60 200 115 344 394 159 214 33 279 450 275 297 76 375 337 446 64 443 306 118 427 261 204 307 233 471 250 82 69 111 262 155 134 280 161 187 197 104 452 207 223 383 339 43 453 428 354 37 85 449 408 447 13 277 177 208 459 290 116 424 75 163 293 381 357 328 317 391 291 63 324 149 57 330 123 425 99 31 238 95 245 414 413 201 165 272 409 225 385 226 436 53 143 271 353 90 303 362 164 213 61 121 264 467 248 367 247 309 236 168 107 373 241 84 308 384 462 144 175 129 286 412 377 167 326 276 415 49 372 110 249 320 439 329 195 79 178 335 421 202 368 192 46 191 38 260 398 402 97 42 124 441 457 153 396 363 257 376 370 360 395 196 302 331 88 23 217 66 229 98 62 386 438 410 461 180 32 387 465 216 343 336 48 371 468 301 130 345 170 228 455 8 146 469 364 263 463 179 160 205 7 140 135 433 253 109 379 278 426 273 176 157 407 68 359 255 474 230 252 288 203 348 268 332 300 166 417 292 44 103 403 45 237 472 183 173 15 224 429 92 466 108 221 350 101 137 285 190 34 21 210 458 356 119 222 16 145 346 132 120 390 51 199 209 29 256 440 423 113 133 445 77 47 244 349 73 14 206 312 117 316 71 318 2 451 59 28 215 80 128 242 251 419 193 83 184 393 174 240 3 299 87 39 401 93 138 366 156 25 54 246 26 112 106 9 81 94 342 150 341 30 239 169 4 11 152 20 188 127 40 105 444 418 19 147 298 102 17 158 78 139 114 283 382 141 5 365 380 50 473 67 321 56 397 6 36 154 27 18 148 305 70 434 35 72 406 131 287 89 91 > 36 1 -0.18 10 0.39 12 0.57 14 -0.15 15 0.44 16 0.16 17 -0.15 18 -0.15 19 -0.14 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 3 -0.36 31 0.15 32 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 -0.62 7 0.14 8 0.34 9 -0.14 > 5.6 > 6 1 4 acceptor 1 5 donor 5 3 7 8 9 10 rings 6 13 17 18 20 21 24 rings 6 19 22 23 25 26 27 rings 6 6 9 10 11 14 16 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7C4DB00000001 > 72.2762 > 30.562 > 10006869 2 18050848024761571971 10483366 6 17983329000401273574 10670039 82 18200038472315464516 10764073 3 17630865245360269008 10940486 97 18131343116633816294 12156800 1 13177439394884784548 12422481 6 18123720125387557058 12633257 1 18337669711710708691 12788726 201 16968294302200932464 12978246 48 18341331107006539209 13122387 1 18268714900816263493 13257819 101 15624801968129673632 13583140 156 17895187758529979419 14251757 17 17557462965042909940 14725015 67 15458713301311345459 14790565 3 18337104674946760344 15003188 8 17909528593948346409 151778 21 18339935861068555145 15475509 8 18341622504022458846 17093844 170 17475222505804254616 17921350 177 17898278403805401965 19311894 1 18056779808293333220 20465049 17 18195833914207684636 20739085 24 18338791200966317514 20764821 26 16968856667923133949 21665062 11 18338515227378352890 21796203 349 18121246236735559496 21864079 5 18341615957626986975 22113638 7 18051681158132408133 22749437 52 18058721412826281059 238918 7 17118582693741591311 38570 142 18117859887124613164 469060 322 17029089517152446015 474 4 18341611499672849807 474144 1 18410857672068390377 5048184 11 18341902934615299469 5081480 168 17414741781448460447 513202 73 17615677446090538290 57091435 65 18408890624502413428 5895379 119 17987514982553710454 > 528.54 8.6 5.59 1.58 7.03 2.7 -0.28 2.78 -2.38 -2.84 0.72 -0.01 -0.44 -2.13 > 1160.597 > 287.5 > 2 5 10 $$$$