4203418 -OEChem-06191315273D 39 40 0 0 0 0 0 0 0999 V2000 -1.1011 -3.8500 -1.1739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 1.3521 0.8737 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 1.0585 0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 1.7953 2.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 -0.6530 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -2.6213 1.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 1.2970 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 2.4660 -0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 1.5816 -0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 -0.1152 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -0.3177 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -1.4736 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -1.0273 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 2.7857 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 2.3598 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 -2.4064 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -2.1831 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -1.6648 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -0.7289 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 0.5638 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 0.4614 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 -0.2964 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 1.3891 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 0.2275 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 0.4072 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8729 -0.8678 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 2.8853 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 3.7476 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 2.0163 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 2.2821 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 1.4933 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3847 3.2633 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -2.8993 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 -0.7184 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -1.6482 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 2.3573 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 -1.2024 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4211 2.0933 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6119 -0.1949 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 18 2 0 0 0 0 7 21 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 4203418 > 0.8 > 1 427 125 294 39 329 445 228 265 180 137 271 170 198 306 478 138 361 12 97 109 140 143 230 276 38 10 160 330 149 442 266 272 292 385 243 412 197 300 267 161 317 2 260 444 469 249 338 468 72 307 208 422 26 47 327 325 262 362 441 210 256 232 236 217 96 414 207 348 80 301 353 356 439 413 387 53 259 218 88 472 386 363 214 31 313 379 456 212 382 341 347 470 94 5 114 375 184 95 278 188 215 293 297 459 281 14 231 226 241 41 261 129 52 367 304 435 428 174 141 48 32 429 463 76 349 446 360 324 220 321 408 318 252 199 384 400 473 45 90 406 374 337 227 225 139 314 133 183 35 211 275 110 474 448 409 83 166 274 116 135 340 104 176 82 302 305 310 202 51 454 451 164 291 346 235 290 20 455 205 190 206 18 430 475 146 8 62 334 173 280 308 372 270 108 100 222 397 453 203 399 258 237 273 213 343 177 352 336 322 155 154 476 319 465 204 282 426 398 209 355 75 320 418 123 105 328 369 68 410 136 229 371 118 452 182 24 15 6 148 460 423 373 126 432 194 113 326 342 21 7 117 172 66 25 255 287 17 132 240 368 224 61 65 144 193 179 311 366 331 84 345 269 50 268 46 19 440 165 158 238 124 376 37 91 13 73 239 145 156 168 424 55 186 86 411 33 63 219 11 437 394 471 159 359 56 79 87 107 288 377 393 57 350 333 30 28 279 296 383 40 131 299 415 434 81 380 242 433 303 111 152 27 59 447 431 54 185 357 9 391 167 192 74 49 323 42 119 67 443 358 477 248 339 29 467 253 251 23 286 421 4 233 120 457 92 464 22 85 58 36 196 438 150 309 381 335 244 70 93 392 175 378 254 64 142 163 34 396 247 466 102 436 99 312 351 450 103 101 134 234 420 60 388 277 221 404 98 403 127 201 449 416 3 115 289 395 195 223 458 283 364 89 16 181 332 257 315 147 43 295 122 128 153 402 162 246 264 157 245 200 263 298 370 419 78 461 284 216 405 354 462 106 417 77 407 285 178 425 112 171 187 389 390 69 401 189 130 169 44 344 316 151 250 121 71 365 191 > 31 1 -0.18 10 -0.01 11 -0.15 12 0.09 13 -0.15 14 0.36 15 0.36 16 0.18 17 -0.15 18 0.63 19 0.34 2 1.45 20 -0.24 21 0.59 22 -0.15 23 -0.3 24 -0.15 25 0.15 26 0.15 3 -0.65 33 0.15 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.65 5 -0.43 6 -0.57 7 -0.57 8 -0.85 9 0.03 > 7 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 5 9 20 22 23 24 rings 6 10 11 12 13 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0040239A00000001 > 42.6363 > 40.616 > 10087517 78 18337103588072290172 10165383 225 18202289078755963009 10411042 1 17694217077617357815 10670039 82 18340198674137798122 10871710 139 18335696165811766751 12107183 9 18119236282646911394 12596602 18 16588311613383592368 13177829 73 18408884040728602666 14251764 75 18124600777982429377 14466204 15 18408881837442379128 14508225 48 17840008973754233015 15183329 4 18408319987216791774 15463212 79 18410847780732632643 17492 54 18192687022489284757 17780758 139 8718836383270078486 19489759 90 17917433172335629970 20281389 69 18333731321485287792 20511986 3 18339066164982961146 20645477 56 18272938240636596227 21033650 10 18198088995898506404 21236236 1 18411416241397554804 21756936 100 18186521033477515882 2303208 19 13768199472897782784 23198884 109 17346885520092915081 23402539 116 18341047506126167566 23557571 272 17774448286317976682 23559900 14 17916015962076812930 3459 39 18339626885516241504 4015057 19 13901616498361021946 5283173 99 18130787910537090392 5372103 7 17170653508019981405 59755656 520 18272374148168775670 6299153 45 18261945238215936746 6327066 14 18264199232568233533 6328613 192 18115314509596938060 6700243 42 17338475544852333662 7226269 152 18342177765499195152 7808743 9 18411979148237630067 9981440 41 18113622265868271011 > 460.32 14.39 3.61 1.23 25.05 1.57 -0.12 -9.6 -0.14 -4.52 1.22 -1.25 -0.32 -0.96 > 952.622 > 265.8 > 2 5 10 $$$$