53257735 -OEChem-10091914133D 88 94 0 1 0 0 0 0 0999 V2000 4.1551 3.2471 1.6030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -1.4448 -0.3634 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -3.7732 -0.4160 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3953 1.4681 -0.4831 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 0.0775 3.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0809 -0.8866 -0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 -2.4820 0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 3.0049 -0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -0.3756 0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 0.1552 0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3544 -2.4514 0.2216 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -2.0214 -1.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 2.6876 -1.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3619 3.2284 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4410 1.0291 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 1.8327 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 1.2314 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 3.6859 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 4.0459 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 1.9387 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 1.9882 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 0.8554 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.2799 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 0.7503 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -0.4170 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -0.2005 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.3097 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7357 -1.0789 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5104 -1.2384 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -2.3716 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 -1.5423 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -0.4419 -2.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5679 -0.8082 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -0.7065 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 0.2602 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 -3.3647 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -2.6925 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -1.5922 -3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 -1.7075 2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 -3.0136 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 -2.7175 -2.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 0.6097 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 -0.4282 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 1.9336 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 -0.1422 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 2.2195 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2047 1.1817 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -1.1220 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 3.7693 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 2.7912 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 1.3996 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 2.0189 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 1.4599 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 0.4868 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 1.0157 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1892 3.2815 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 4.5898 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 5.1185 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4507 3.8391 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 0.9271 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 2.1810 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 1.9889 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 2.9604 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 1.3695 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 2.2750 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 1.7435 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 0.4124 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -1.2508 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -0.1555 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 0.6673 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -0.6855 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -1.5792 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 0.4147 -3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1933 -1.6619 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1442 -0.3958 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2220 -0.0605 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 0.2166 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -4.3828 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -1.6127 -4.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -1.4715 3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 -3.7712 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 -3.6132 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -1.4592 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 3.2456 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -2.7925 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -1.7181 -3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 -0.5937 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5151 -0.4013 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 37 1 0 0 0 0 4 47 1 0 0 0 0 5 35 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 35 1 0 0 0 0 11 29 2 0 0 0 0 11 30 1 0 0 0 0 12 48 1 0 0 0 0 12 85 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 26 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 30 1 0 0 0 0 28 34 2 0 0 0 0 29 33 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 31 72 1 0 0 0 0 32 38 2 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 39 1 0 0 0 0 34 77 1 0 0 0 0 35 42 1 0 0 0 0 36 40 1 0 0 0 0 36 78 1 0 0 0 0 37 41 2 0 0 0 0 38 41 1 0 0 0 0 38 79 1 0 0 0 0 39 40 2 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 83 1 0 0 0 0 44 46 2 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 46 84 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 M END > 53257735 > 1.4 > 22 9 276 215 461 211 440 396 205 255 198 148 176 175 412 455 320 380 107 191 170 237 304 146 425 250 330 95 411 388 103 284 365 324 264 454 331 312 370 394 78 152 338 447 128 424 318 443 309 286 62 281 429 31 357 162 452 193 55 366 35 341 426 415 124 376 453 212 358 275 110 374 465 34 354 314 160 321 379 322 303 323 204 462 438 291 397 147 149 329 232 459 136 247 177 375 200 381 194 277 111 385 268 69 430 242 112 4 400 436 419 227 348 360 222 316 346 416 153 235 81 422 347 407 296 45 306 402 218 361 102 113 305 386 458 161 445 404 351 93 52 290 88 288 254 144 274 369 271 300 364 282 221 77 263 140 253 349 441 339 337 340 456 413 241 417 106 251 431 395 192 378 186 225 178 373 213 245 428 30 166 446 410 259 174 469 363 387 335 301 249 427 467 308 433 84 377 131 226 362 311 382 239 202 179 229 353 466 57 83 134 432 408 79 219 393 368 109 258 182 319 173 384 91 283 44 244 269 333 262 470 76 98 352 332 135 25 21 68 450 54 372 209 201 423 435 231 90 280 126 151 60 41 167 184 117 125 295 297 133 449 325 248 389 299 120 142 236 345 406 122 356 70 121 326 12 315 463 89 157 328 292 99 119 439 409 421 183 265 27 92 210 350 196 141 285 197 130 164 155 116 223 287 80 16 165 56 448 278 199 123 94 96 206 58 420 132 460 51 49 105 457 74 401 289 398 464 47 145 82 10 343 195 137 37 359 17 181 42 392 279 399 15 383 234 228 187 434 65 6 169 334 156 313 61 59 208 64 66 418 217 203 115 257 243 118 302 293 342 127 158 220 451 403 190 224 261 7 336 260 185 367 38 294 270 72 310 73 298 233 100 19 172 344 252 246 216 87 168 442 188 256 391 48 13 18 97 114 189 85 138 230 11 23 29 468 180 8 139 355 46 159 26 108 143 437 163 104 28 20 40 327 75 43 171 272 71 150 3 266 5 154 267 317 240 24 53 129 414 238 214 207 39 405 67 307 1 50 36 390 63 371 14 86 273 32 444 2 101 33 > 52 1 -0.18 10 -0.66 11 -0.57 12 -0.91 13 0.27 14 0.27 15 0.26 2 1.45 20 0.27 22 0.14 25 -0.14 26 0.3 27 0.3 28 -0.15 29 0.01 3 -0.19 30 0.23 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 0.54 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.19 40 -0.15 41 -0.15 42 0.09 43 -0.15 44 0.18 45 -0.01 46 -0.15 47 0.19 48 0.36 5 -0.57 6 -0.65 7 -0.65 72 0.15 73 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.42 9 0.05 > 11.4 > 12 1 12 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 9 11 29 cation 5 9 11 28 29 30 rings 6 10 22 23 24 26 27 rings 6 25 31 32 37 38 41 rings 6 28 30 34 36 39 40 rings 6 42 43 44 45 46 47 rings 8 8 13 14 15 16 17 18 19 rings > 48 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 032CA60700000016 > 147.5527 > 61.024 > 11007060 377 17966971616832159729 11103572 155 18187927227862780202 11578080 2 17489035838984501217 12128747 34 18335416863650762059 12758862 56 18199176314546893074 13782708 43 18343590646440806578 13811026 1 18273498966150132927 14068700 675 17677609942700970011 14400156 162 18130512959372998587 14856354 85 17821732744989125951 15021287 119 15267346253181748272 15183329 4 14692566607451071472 15276724 80 18199461250312734540 15328829 1 17095246942458380102 15351334 14 16951114059671548630 15361156 5 18266742570625064302 15439362 3 17907013976886586245 15444296 121 18187089438176708629 15781502 461 17846506919611454672 19611394 137 18411420647849897569 21814621 53 18412261736291703536 249057 3 18201712913447017588 25269216 80 18041295339354022470 3383291 50 14261354682228455718 469060 322 17844796166288095047 49967989 163 17895202141995737251 504579 68 17167866374269327788 57527452 28 17131267000400733999 > 936.48 23.1 4.4 2.64 40.42 1.14 -0.56 -1.6 -1.16 -6.34 0.1 -0.18 -1.59 4 > 2033.861 > 518.7 > 2 5 10 $$$$