2448 -OEChem-10111914263D 49 51 0 0 0 0 0 0 0999 V2000 9.3421 -0.0698 0.2298 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.7751 1.3632 0.4297 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 1.3100 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -0.6276 -1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -0.3826 0.7318 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 0.3623 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.9523 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 0.8939 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.8322 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.9273 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -0.3375 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 0.2563 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -1.7229 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -0.9644 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 1.3805 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -1.7290 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -1.0615 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 1.2835 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 -0.8503 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4624 0.0624 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0871 -0.2594 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9646 -0.9452 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4006 0.9508 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2215 -0.3921 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6575 1.5040 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5680 0.8326 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -1.7543 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -1.2670 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 1.9155 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 0.2686 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -1.8405 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 -0.1674 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 1.2241 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 1.7010 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -0.0267 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 0.4033 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -2.4460 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -2.0939 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 1.4923 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 -1.8660 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 2.3443 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 -1.3939 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -2.7526 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1869 -2.0197 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4023 2.1693 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 -1.9068 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 1.4866 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9323 -0.9162 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9272 2.4580 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 39 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 M END > 2448 > 0.8 > 1 397 214 294 5 251 159 376 298 106 114 283 228 56 221 379 155 181 229 398 442 130 131 359 432 38 429 424 323 269 116 387 62 270 261 47 385 222 428 157 186 302 465 212 225 317 6 161 253 295 297 176 110 448 264 21 300 238 244 234 370 73 284 33 260 58 168 319 257 252 413 320 427 291 279 361 81 374 263 185 293 101 142 243 19 423 195 39 315 265 309 53 230 196 191 477 468 8 467 453 219 475 213 434 55 348 83 118 416 29 276 240 31 414 333 396 364 470 40 281 393 210 122 324 392 95 247 129 417 188 305 351 350 175 360 357 296 49 282 127 345 471 399 171 111 462 308 143 12 401 390 60 422 16 99 236 109 331 259 82 9 275 146 94 183 84 440 431 367 461 277 17 134 336 239 411 137 170 301 321 404 76 217 205 285 254 328 107 267 66 412 178 11 318 26 262 418 437 149 394 197 144 388 211 458 194 88 338 2 480 78 384 7 464 402 179 459 80 326 463 104 356 160 378 250 433 457 273 292 153 232 152 69 322 271 117 430 476 105 268 216 249 425 449 407 335 303 237 391 102 14 444 90 72 380 310 96 201 79 23 436 272 460 184 20 456 124 68 377 420 35 435 199 358 18 365 44 140 173 452 443 316 133 156 363 344 352 10 248 421 220 164 349 347 206 34 446 13 3 182 306 415 327 147 139 112 466 25 189 235 227 454 355 141 386 97 154 136 174 278 167 473 266 403 158 65 148 30 246 87 120 339 342 24 92 63 125 121 241 346 223 54 479 108 242 441 202 362 50 67 61 42 180 408 36 204 71 163 28 150 203 192 208 172 314 166 198 74 280 389 138 70 381 207 353 289 287 450 52 4 100 48 32 43 439 128 135 103 45 343 304 406 113 226 224 151 383 419 313 218 455 469 200 126 395 51 89 75 332 373 64 132 177 369 145 245 325 15 299 86 481 410 162 340 209 438 286 312 329 256 37 190 288 341 400 22 59 215 46 474 372 405 187 193 334 354 119 255 274 472 366 382 375 311 445 115 290 57 233 258 91 371 27 307 93 409 169 165 85 231 98 368 123 451 77 478 330 41 426 337 447 > 32 1 -0.11 10 0.27 11 0.27 12 -0.14 14 -0.15 15 -0.15 16 0.06 17 -0.15 18 -0.15 19 0.42 2 -0.19 20 0.11 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.68 39 0.4 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 0.42 9 0.27 > 7.2 > 8 1 1 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 6 12 14 15 17 18 20 rings 6 21 22 23 24 25 26 rings 6 5 6 7 8 9 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000099000000001 > 63.359 > 40.596 > 10 15 17458060440251018601 10165383 225 18335137580051643547 10299344 5 12973604443347372282 10391435 84 11239703176593901549 106641 1 11025800903070922086 10670039 82 18335696114531225917 10674148 151 17749105609029846128 10730089 173 18334575733598985505 11135609 99 9943223962356086817 11135926 11 16630533933647683479 11315181 36 8862946083227062655 11646440 116 16153427250762938108 11719270 70 17704354355850081862 11724838 91 9511460031342301730 11796584 16 18409167749226224026 12166972 35 13479135704711801262 12516196 113 11312058746720098483 12664476 115 18410852149758734345 12838862 33 16845564301884504542 13914758 101 18408603643709575160 14150022 121 13045930280264904055 14251752 14 18413388722249940275 14251764 18 13623529060844816018 14251764 46 18186238437783190235 1454969 45 12319454411549719074 14675020 138 18335686257929383810 14849402 71 14924240368685247030 14856354 85 14851608799644717059 14933364 13 18261111876709770761 15119646 104 16630253506315997247 15142383 8 18342458149522044020 15183329 4 17131833162282465979 15716309 27 11386365950412255675 1577012 14 17967803943303440931 16087824 20 18131352981650974424 18335252 98 8502658112831584176 18608769 82 18336549404447735515 19611394 137 17459488817571993043 19841028 212 18262234418792024082 20238998 120 18272089409724835288 20281389 69 18186518808689555285 21033648 29 18339349890232449552 21095086 128 8142089762876548096 21150785 3 14045743724723033146 21267235 1 11891326548562989714 21298829 104 16415208853734769291 21315759 40 14345794954585161779 21365058 27 15647052664112219459 21585482 111 18191867817871741837 21756936 100 18260263067277951819 21792934 111 17847053390719627136 22224240 67 13758354475789437972 23559900 14 17345744321617910411 246663 6 12396298153844004562 249057 3 18187366553803396134 28498 318 18343867702207464334 3009799 131 17918274264149315074 3633792 109 18272655641317288386 4073 2 17968662734588292610 4098825 35 18410292536303506859 4325135 7 14405187270515297154 4339292 15 17417240070607011655 5385378 56 17531241721470565546 5758199 1 16370724829124603953 59682541 35 11746941996495167885 5969126 39 15410899535192050465 59755656 520 17676485073370533699 6009941 240 18334577975239884402 6081469 158 18271810099879977004 9953998 17 17603590725709208769 > 517.02 28.38 1.55 1.03 1.64 0.01 0.08 6.6 -0.9 0.79 -0.02 0.46 0.05 0.79 > 1083.629 > 297.4 > 2 5 10 $$$$