54688753 -OEChem-04242415483D 49 51 0 0 0 0 0 0 0999 V2000 -0.7670 1.9873 0.8042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 -0.4980 0.4527 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 2.3129 -0.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -1.3751 2.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 -1.2810 -1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 0.3216 -0.1671 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5846 -2.3622 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -0.4773 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 1.7884 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 0.1321 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -1.9297 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8384 2.5029 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 0.9318 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -2.7997 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -1.6641 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -2.6638 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -1.2539 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.5068 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -1.5805 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -2.3028 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 0.6918 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 1.8591 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 0.6190 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 2.9536 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 1.7135 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 2.8808 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -0.0177 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -0.0484 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.3566 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 2.1556 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 1.8773 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 -0.9305 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 0.4925 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -1.9854 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -2.3574 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 3.5783 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 2.1577 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 0.5545 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.8587 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -3.8426 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -2.7909 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -3.2097 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -0.1694 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -1.2052 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -2.5565 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 -1.6172 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 3.8705 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1632 1.6564 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 3.7329 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 15 2 0 0 0 0 5 19 1 0 0 0 0 5 46 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M CHG 1 6 1 M END > 54688753 > 0.8 > 1 122 279 339 190 352 284 130 158 392 265 162 283 351 246 13 114 203 201 418 411 329 223 22 332 435 360 55 428 321 16 406 366 368 367 372 369 404 432 273 293 433 355 82 386 28 45 52 410 346 251 403 383 61 302 261 413 398 174 415 281 376 399 387 178 217 4 405 424 200 402 312 390 295 343 143 169 241 304 263 156 257 165 128 345 271 79 419 255 381 129 112 437 344 249 384 382 171 53 324 286 168 119 230 220 81 421 236 397 429 396 100 353 49 379 191 243 310 144 416 427 330 350 59 107 388 235 237 140 176 212 180 314 101 170 161 245 385 260 188 218 253 308 19 363 125 231 209 139 116 341 349 39 216 296 106 102 233 430 380 408 37 395 364 391 278 166 65 322 115 359 157 269 83 311 159 206 334 150 137 72 298 394 90 175 215 154 318 126 210 146 42 290 259 267 173 240 111 56 197 436 348 373 96 340 224 264 370 62 299 184 50 26 127 131 58 38 229 409 276 120 222 317 123 250 196 303 426 354 181 113 44 76 117 142 375 35 75 133 301 326 21 153 300 95 205 287 46 147 183 187 51 177 319 194 289 86 124 333 225 337 377 270 244 9 14 47 6 423 277 323 291 361 192 214 17 320 365 105 342 41 266 262 374 11 417 357 199 80 315 234 135 280 103 185 211 189 118 292 294 30 327 136 54 104 401 268 254 227 108 57 371 99 362 5 32 248 64 149 186 272 219 198 68 305 358 306 15 67 34 282 12 3 163 307 313 91 151 63 335 247 434 182 274 232 98 256 73 328 316 258 412 74 85 238 110 48 20 97 347 93 228 160 138 7 109 221 89 18 77 134 27 325 297 69 331 400 78 2 88 431 242 414 195 226 155 31 43 239 356 60 213 66 152 121 29 10 94 378 393 425 285 172 71 252 309 132 24 36 207 420 422 145 338 167 87 84 164 23 70 389 407 8 25 179 275 40 92 208 33 204 288 202 336 141 193 148 > 32 1 -0.18 10 0.5 12 0.28 13 0.28 14 0.3 15 0.62 16 -0.04 17 -0.12 18 0.28 19 0.08 2 -0.19 20 -0.15 21 -0.14 22 0.18 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 0.45 3 -0.56 4 -0.57 42 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.53 6 -0.96 7 -0.47 8 0.5 9 0.5 > 7.2 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 21 22 23 24 25 26 rings 6 3 6 9 10 12 13 rings 6 7 15 16 17 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03427BF100000001 > 57.495 > 40.596 > 10670039 82 18341331206112338924 10871710 139 18341327911192025527 10906281 52 18057324977931695801 12107183 9 18261381219142907962 12403259 118 18265602183271286579 12633257 1 15864079809853031246 12978246 48 18411419505636425520 13583140 156 17972613078135362603 13994607 96 18262244446321321294 14251764 38 18122346778902459853 14251764 75 18271253702865956225 1454969 45 18271803549933940687 14713325 29 18264774431325329675 14739800 52 18041836208104777698 15163728 17 17988657241563767823 15475509 35 8572981785474900621 15575132 122 18411701001818583661 15961568 22 18261112937467044701 17492 54 18271225163582909285 17980427 26 18041829602551545578 21033648 29 16298949719734090047 21475661 188 18115307752578951436 21623110 236 18268154163040116281 21756936 100 18334292115264886978 21864079 5 18408323285414065090 23227448 37 18410012126415356047 23559900 14 17834393419862882467 245318 6 17823437022651713732 2838139 119 18409445869468836270 3298306 158 18411415102973206864 338550 245 18334861645187593428 474 4 18333730200071490682 508706 21 17983565584226922568 57527293 21 18200318711307659275 6036956 94 17613440364665611084 7288768 16 17822012042628356210 7808743 9 18413385462375368538 9981440 41 18261117391295253642 > 502.09 12.69 3.91 1.29 12.23 0.32 -0.07 11.55 -1.04 0.3 -0.98 -0.47 -0.7 -0.72 > 1050.71 > 284.3 > 2 5 10 $$$$