68102434 -OEChem-05072423223D 32 32 0 1 0 0 0 0 0999 V2000 6.6395 -1.0025 0.3562 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 0.5411 -1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 1.4782 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7884 -1.2371 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 0.6320 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.0888 0.2577 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4302 0.7598 -0.6120 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9650 0.2292 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 0.3190 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 -0.2968 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 1.1029 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -1.1334 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 0.2749 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 0.6143 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -1.6221 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -0.7483 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -0.9888 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 1.8452 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 0.7886 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 1.3856 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -0.0521 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -0.2023 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -1.2584 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -0.4961 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 2.1652 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -1.8295 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 0.9068 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 0.4578 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 1.1948 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -2.6854 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 2.3782 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -2.1991 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 M END > 68102434 > 0.6 > 1 242 28 365 301 458 52 331 86 236 412 386 335 421 258 24 250 74 150 66 88 336 248 2 383 260 407 475 134 230 446 77 413 354 176 144 430 321 302 101 311 270 119 455 33 65 298 107 433 160 382 231 151 269 403 85 193 96 296 419 441 216 224 396 398 377 463 219 104 451 352 350 374 117 23 358 124 330 472 312 123 68 444 373 256 211 125 333 466 223 406 191 344 158 157 93 114 280 198 361 303 271 255 118 100 113 149 320 409 202 62 109 369 272 395 183 300 246 220 468 397 247 297 161 172 186 355 171 471 371 437 343 54 287 434 442 372 310 462 460 338 226 222 411 12 288 414 141 294 38 309 267 404 133 98 416 155 457 196 229 189 61 426 92 286 215 63 90 281 401 429 364 392 26 428 473 353 203 388 314 252 273 427 315 110 322 368 167 143 194 130 142 116 138 313 347 39 459 435 177 449 323 175 360 209 127 469 103 316 253 208 381 249 6 356 4 366 27 405 228 420 402 79 384 3 467 385 84 251 448 400 195 274 129 452 332 265 91 145 345 423 393 44 57 243 362 48 205 82 217 453 135 348 201 282 351 128 174 190 241 235 188 108 99 363 346 187 37 233 94 8 474 422 318 329 261 292 275 178 359 221 55 179 289 337 181 180 218 73 168 25 58 470 278 153 51 59 476 207 13 254 156 291 136 19 139 378 279 32 67 379 328 16 80 277 106 357 464 210 173 169 29 9 232 262 465 225 164 140 75 87 137 212 268 266 166 415 334 454 283 239 30 204 200 349 126 367 132 42 14 115 53 237 7 206 390 399 182 431 154 319 47 199 456 60 440 375 31 227 213 450 276 95 83 425 46 49 20 317 102 165 417 184 76 36 131 439 389 40 197 264 326 436 18 64 22 70 295 370 461 290 78 304 257 147 325 327 41 324 152 305 89 163 72 185 244 443 34 432 424 445 192 339 21 408 380 162 10 148 159 418 105 111 122 299 391 342 284 259 71 447 285 56 69 410 50 245 340 238 214 11 97 5 341 438 308 394 35 307 112 43 146 170 240 45 293 234 306 121 17 120 376 15 81 263 387 > 22 1 -0.23 10 0.27 11 -0.15 12 -0.15 13 0.23 14 0.08 15 -0.15 16 0.08 19 0.36 2 -0.68 25 0.15 26 0.15 27 0.4 3 -0.53 30 0.15 31 0.45 32 0.45 4 -0.53 5 -0.9 6 0.27 7 0.42 8 -0.14 > 5 > 8 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 8 11 12 14 15 16 rings > 16 > 0 > 2 > 0 > 0 > 0 > 1 > 10 > 040F292200000001 > 28.893 > 40.603 > 10465860 250 17775565342987331920 11128504 68 16877950443093503894 11315181 36 18409449202115661544 11401426 45 12463572876495762946 12119455 92 16272207487579681964 12236239 1 18040719185774048565 124424 183 17489585670920948361 12500047 106 18201433671193612423 12507557 5 15410891890050081435 12507560 40 17916859235502463984 13288520 33 18408040723509805223 13675066 3 17418088832830774848 14251731 8 18202563960720477456 15219456 202 17489318451272931383 15653759 3 17988638627101621529 17804303 29 18343301487208369089 17834072 33 18335704987743333308 1813 80 17458633281050029526 187816 3 15574713591140235368 19422 9 18187368773916385645 19784866 240 17458348584721433991 200 152 15791724217793067781 20645464 45 17561089124653214103 20871999 31 8214141820654113321 21267235 1 18261680349764658315 21637258 2 18336816572318631690 2297311 6 18272380767256938308 23175994 123 16773803614334768632 23402539 116 17918268749416796061 23536379 177 18410293597613843456 23559900 14 18268419299328048192 26918003 58 17846777395714860610 351380 3 17749384854744618882 42 15 18411140246572221454 4214541 1 18413107251668612032 5104073 3 18342178916059586656 559249 180 18409444752645736754 57003041 33 14056715743025520722 77779 3 18341049700807164856 > 312.63 12.09 1.35 1.09 16.24 0.27 0.07 3.11 -2.04 -1.19 -0.01 0.3 -0.19 -0.32 > 618.197 > 191.4 > 2 5 10 $$$$