8446036 -OEChem-03282415253D 51 53 0 1 0 0 0 0 0999 V2000 3.2258 2.5614 -0.3299 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -2.3548 0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 1.5774 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -1.3932 -0.7018 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6443 -0.4327 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -1.0909 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 3.3061 -0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -0.3789 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 -1.1918 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -1.3915 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -0.5230 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -1.3328 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 1.0473 -0.5976 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1398 -0.3018 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4924 -1.3062 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 0.8882 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -1.6605 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 0.0227 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -0.0393 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 1.9813 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 1.3129 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 -1.0133 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6718 1.6740 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 -0.6519 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 0.6916 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -2.3255 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -0.5259 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 0.6131 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -0.1951 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -1.9527 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -0.4115 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -2.1877 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 0.2676 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -1.4841 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -2.3696 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -1.0991 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 1.4906 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 -0.1637 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -0.8960 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -1.8809 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -1.9058 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5446 0.4184 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8779 1.8657 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 0.5610 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -0.1596 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -2.0669 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7412 3.6144 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 4.0296 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 2.7165 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 -1.4166 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 0.9727 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 7 48 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 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 10 32 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 14 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M CHG 1 4 1 M END > 8446036 > 0.8 > 1 187 390 424 297 287 33 456 112 418 427 326 385 68 365 461 438 474 210 130 411 368 204 216 90 449 361 63 12 36 364 403 401 257 388 71 54 191 198 208 330 225 402 254 126 307 109 486 110 305 161 173 61 315 16 55 314 87 212 30 295 29 317 78 268 141 223 41 284 164 280 487 496 477 26 94 238 492 35 64 226 265 357 376 406 101 85 233 429 285 436 275 147 433 441 279 340 150 491 353 228 80 264 28 97 125 4 378 443 82 156 442 333 399 288 86 351 277 104 391 251 422 203 19 145 169 311 67 292 23 381 483 144 462 344 355 290 129 218 493 395 366 272 197 27 444 478 95 89 267 342 167 484 379 464 350 180 93 79 46 389 9 414 335 21 370 271 242 495 291 360 100 252 294 132 10 211 362 193 435 337 227 236 302 432 273 34 213 151 329 176 172 11 345 488 373 229 306 253 165 447 136 184 313 450 154 299 392 247 171 31 489 149 24 452 439 282 123 189 480 115 44 120 53 476 485 66 206 415 336 469 128 259 69 426 51 281 258 278 394 363 434 209 308 50 446 108 137 404 135 153 400 217 57 77 32 219 138 76 111 249 490 459 384 300 105 6 140 472 157 65 246 255 473 301 103 316 323 230 207 170 201 142 106 482 39 407 468 40 374 241 458 409 320 190 121 451 75 460 269 371 131 17 470 274 463 18 396 174 98 14 303 325 471 243 266 183 256 99 430 102 133 52 221 393 346 359 224 445 60 413 56 88 177 419 454 114 74 192 186 196 182 466 498 312 324 194 47 73 448 37 158 38 152 327 289 62 358 118 20 270 369 318 215 497 440 240 146 283 231 494 2 134 7 286 296 155 166 188 383 175 328 117 124 139 237 107 479 59 410 332 420 48 349 347 178 408 163 293 3 321 338 45 199 248 220 49 348 425 382 372 475 304 234 457 13 481 5 453 319 202 352 354 185 168 260 261 127 331 334 200 250 437 235 431 81 72 276 387 380 96 405 341 263 343 310 42 367 22 309 148 398 222 43 416 214 8 113 205 417 386 15 377 143 244 83 421 181 245 25 412 119 116 122 58 179 423 356 84 322 195 375 70 159 91 298 428 239 160 162 465 455 339 262 467 397 232 92 > 30 1 -0.18 10 0.56 11 0.37 12 0.37 13 0.06 14 0.3 15 0.3 17 0.57 19 0.1 2 -0.57 20 0.57 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.45 3 -0.57 4 -0.96 46 0.15 47 0.37 48 0.37 49 0.15 5 -0.84 50 0.15 51 0.15 6 -0.66 7 -0.8 8 0.5 9 0.5 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 7 donor 6 19 21 22 23 24 25 rings 6 4 5 8 9 11 12 rings 6 6 13 14 15 16 18 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0080E05400000001 > 75.5332 > 45.674 > 10 15 18335143106693254880 105312 117 16630528457316123423 10554248 39 16128664068170019548 11135609 149 15624838033033952772 11370993 144 18187640297939622854 11405975 8 18187925135959979506 11595378 159 17676195853887072041 12107183 9 17901936457774522770 12166972 35 15936417761833431260 12422481 6 18410569583337916164 12467345 10 18334293175910695400 12596602 18 17167866404017873809 12969540 114 16487248885551171022 13167372 99 18412543211194320400 13402501 40 18342737412074197785 13403585 85 18407759252643419667 13583140 156 17895462666148007031 13785724 45 17982451491513009846 14251764 38 18409171021342515436 14251764 75 17767690456353700225 14341114 176 18261111898400846134 14466204 15 18410288091122865482 14849402 71 17605001484721803324 15183329 4 18412541016360432952 15188451 53 16733271265418663507 15348495 7 17895197765560770594 15880784 105 14851896897370995605 1601671 61 17917992793636285664 17844677 252 18334017224245914578 20281389 69 18411979182771461152 21033648 29 17917131902197134818 21315763 129 18410290354438872030 21315764 268 18334853913629139077 21857420 4 12804820384609885882 23466295 7 11167068395287522405 23559900 14 18055637222486408158 25122255 55 11314297314040238528 2767999 5 17418091031574631130 2838139 119 18271798021540864828 351380 3 12901542459879416930 392239 28 18260840310449641073 4073 2 17968098672813166330 4144715 1 18335710412086763026 5104073 3 18041278751330274883 5283173 99 18410290281419458880 8863177 126 11603120382324254572 9981440 41 18187370879284226787 9995097 60 18341614785380665326 > 484.7 16 2.55 1.29 9.05 1.55 -0.12 5.49 4.58 -1.25 -0.39 -0.78 -0.46 0.69 > 1001.35 > 276 > 2 5 10 $$$$