54236110 -OEChem-03292405343D 44 46 0 1 0 0 0 0 0999 V2000 1.7647 -1.5289 2.2387 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 0.4296 -2.1875 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 2.1415 1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -0.5714 1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -1.7825 1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 1.0817 -1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 1.8720 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 2.9625 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 0.2956 0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 1.2598 0.4286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.2092 -0.6831 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0974 -0.3841 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 0.0920 0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9622 1.4690 -0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0723 1.4209 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9595 -1.9012 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3830 0.1111 -2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -0.8626 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 1.0809 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 0.8867 0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3934 -0.4807 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 2.0117 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -1.6152 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 -0.5809 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 -2.8502 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -1.8159 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -2.9505 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -0.7176 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 1.0640 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 2.3722 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -2.3002 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 -2.4286 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 -2.1719 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2624 -0.3290 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 1.2004 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -0.1642 -3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 1.2425 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 0.9764 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 -1.1888 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 0.2777 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 -3.7454 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -1.8953 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 2.6068 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 -3.9122 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 44 1 0 0 0 0 M END > 54236110 > 0.8 > 1 358 215 432 250 153 232 247 420 189 456 378 356 254 225 411 54 197 350 395 322 342 252 177 220 130 132 100 278 461 53 443 134 248 276 204 428 308 150 441 36 230 391 186 469 262 351 354 451 205 188 464 334 146 400 329 222 462 352 293 446 337 84 345 216 463 171 249 281 97 117 430 27 361 419 119 452 143 460 109 324 392 434 421 294 384 28 454 133 137 373 234 317 401 127 155 125 271 60 7 423 399 93 48 122 269 208 348 256 5 196 366 388 375 221 59 182 466 200 238 450 35 268 279 258 412 338 416 359 45 414 365 331 235 139 178 381 213 325 467 346 19 327 435 263 185 191 457 370 21 439 47 380 343 394 129 405 79 390 16 417 284 142 389 187 290 465 83 433 89 245 404 280 445 96 315 4 332 372 126 385 241 368 198 408 65 77 422 74 115 297 382 233 251 123 163 24 181 174 309 320 113 418 156 101 306 184 201 34 193 214 95 81 11 397 436 135 349 229 2 203 429 240 57 145 402 237 282 167 335 288 160 108 211 99 300 403 367 339 13 301 255 407 273 227 319 68 341 175 310 363 231 413 277 105 264 316 85 112 43 242 426 136 379 455 173 61 357 410 32 364 67 424 55 152 192 103 86 12 107 166 447 453 87 330 289 272 333 149 194 116 71 80 326 438 158 88 159 362 128 267 51 275 376 75 10 458 63 25 111 70 295 239 353 468 39 168 18 118 64 73 144 257 161 218 440 302 82 212 219 49 42 114 311 66 415 386 120 261 253 371 314 199 323 162 396 260 106 31 124 52 444 164 148 172 347 336 131 17 292 393 90 360 226 287 409 9 180 383 69 243 56 318 91 207 355 94 147 266 92 29 285 154 425 183 312 202 398 165 102 387 283 321 30 190 286 244 304 206 23 265 20 299 121 41 209 296 437 8 72 224 340 449 141 228 223 169 328 259 298 33 151 442 140 138 369 98 58 236 195 459 44 274 176 179 110 104 76 3 6 78 14 37 313 46 344 448 50 217 246 374 431 15 303 305 210 377 22 170 157 38 62 427 40 291 270 26 307 406 > 32 1 -0.11 10 -0.65 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.45 20 0.27 21 -0.14 22 0.66 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 37 0.37 39 0.5 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.59 > 6.8 > 15 1 1 hydrophobe 1 10 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 3 4 5 18 anion 3 7 8 22 anion 4 9 11 14 15 rings 6 21 23 24 25 26 27 rings 7 2 9 11 12 13 14 15 rings > 27 > 1 > 3 > 0 > 0 > 0 > 1 > 4 > 033B93CE00000001 > 71.9148 > 80.215 > 10319926 262 14333411138004864503 10928967 22 18338237038136435646 12107183 9 17769947770287435568 12422481 6 17345488006907908743 12633257 1 15985104102504445419 12788726 201 17488763228013577609 13009979 54 17702673125372089984 13167823 11 18343588416825311160 13224815 77 18259703397740067304 13533116 47 18341619225959832217 13583140 156 18337101375974339269 13690498 29 18195257628760702292 14910302 57 17168132400085482583 15537594 2 18272378614966386349 17349148 13 17917985058162828829 17857418 61 17988918946742731126 19377110 9 17846773036027747424 193927 3 18340489958962348110 20645477 70 18337094718542311332 20693207 138 17967256381510887663 21033650 10 15719952397962764724 22393880 68 17749103349022706906 22907989 373 13696166084842113953 235170 7 17531239582423253775 23557571 272 16805324418286054357 23559900 14 18186799188344331308 23596394 208 17822004281474563786 23598288 3 17704068461088207597 239999 70 18187365450249917600 25222932 49 17628060510444092471 312423 11 18343029860882149800 3472631 163 12540705781827122359 4017518 198 14875778938709913338 46194498 28 17023758934187938943 5104073 3 17846782883912925721 960060 61 17676766462072975222 > 520.26 12.98 2.87 2.01 4.29 0.14 0.04 4.69 -1.85 -4.02 0.36 1.89 0.43 0.32 > 1083.851 > 301.2 > 2 5 10 $$$$