55433214 -OEChem-04262409173D 51 53 0 1 0 0 0 0 0999 V2000 -0.5950 -4.7120 -0.3736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 0.5781 0.5913 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.2537 -2.2110 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 3.3780 2.2139 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 0.3166 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 1.0807 1.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -2.9433 1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -1.2279 0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 1.6651 -0.5877 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8394 -1.1366 0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6061 -2.1463 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 0.2936 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -1.7726 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.7658 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 3.1175 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -0.8920 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 1.1997 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -2.1373 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -2.1233 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 2.1179 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -0.9491 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 3.5085 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 3.8915 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.2775 -2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 2.5387 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -2.0093 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 2.9978 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -3.2404 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -3.1834 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.4348 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -3.1399 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -2.2415 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 -2.5739 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -1.6388 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -0.6294 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 3.3329 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 0.8590 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 2.5060 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.0777 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 4.5431 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 2.8788 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 3.4652 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 4.9444 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 3.4989 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 3.8766 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 0.3450 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 2.0051 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 1.1148 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 -1.9923 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 4.0394 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 -4.0448 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 25 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 25 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 27 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 M END > 55433214 > 0.8 > 1 39 358 448 325 268 303 246 170 107 369 381 452 356 399 245 426 124 217 428 361 42 240 408 214 237 391 397 68 342 282 113 139 266 410 51 174 320 451 218 445 432 395 205 130 315 70 295 208 389 453 418 388 152 13 123 276 380 466 91 350 229 423 416 183 40 328 244 376 190 164 323 226 366 348 178 409 157 386 427 127 265 402 150 167 254 211 390 357 87 131 292 196 197 93 277 66 456 168 41 372 143 370 199 185 332 258 327 236 224 133 96 114 442 3 446 373 272 187 461 298 422 255 281 163 31 204 435 379 371 228 232 6 247 94 377 374 368 438 46 299 393 319 35 334 241 347 362 159 415 14 193 195 367 188 165 128 37 100 286 238 309 202 308 293 206 311 28 108 49 335 459 82 121 71 269 213 235 278 460 12 449 345 89 138 458 17 419 273 102 401 326 60 7 406 97 302 412 274 52 360 135 209 161 221 210 353 354 454 45 110 30 136 22 355 463 74 364 465 44 233 104 63 227 158 433 186 434 99 231 171 175 284 317 462 9 267 129 101 420 203 413 122 149 173 398 184 15 166 260 153 162 290 11 441 400 29 69 179 54 297 19 385 339 145 10 430 50 243 312 425 105 61 280 5 144 160 414 24 172 264 126 424 140 352 291 8 59 275 220 225 147 201 198 343 289 437 351 338 47 444 384 431 65 300 23 378 38 314 222 363 180 95 176 21 439 344 421 148 396 346 382 304 77 457 55 392 283 259 251 80 294 177 310 223 141 394 90 234 181 151 447 132 270 2 216 359 142 296 322 321 336 194 26 169 450 436 86 81 429 4 387 79 73 250 349 257 125 56 324 262 375 404 116 417 32 318 306 111 331 146 25 464 137 207 117 154 98 249 455 215 192 329 443 83 383 109 134 48 118 27 36 285 440 16 18 288 330 119 340 256 191 301 34 88 53 341 115 78 84 242 316 337 333 64 112 279 307 313 156 120 248 261 92 58 75 189 219 103 253 20 212 405 403 67 33 407 230 271 76 182 57 252 106 72 85 200 365 411 305 43 239 155 287 62 263 > 33 1 -0.18 10 0.44 12 -0.14 13 0.23 14 0.1 15 0.36 16 -0.01 17 -0.15 18 0.54 19 0.09 2 1.45 20 -0.15 21 -0.15 24 0.36 25 0.19 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.33 35 0.37 37 0.15 38 0.15 39 0.15 4 -0.19 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.57 8 -0.73 9 -0.85 > 6.8 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 15 22 23 hydrophobe 6 12 14 17 20 25 27 rings 6 16 19 21 26 28 29 rings 6 3 10 11 12 13 14 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034DD7FE00000001 > 65.8485 > 40.629 > 10439779 11 17832403329248210784 10498660 4 18334289898639417941 10670039 82 18116438235791172116 10842077 115 18191276369544033476 11059048 146 18051984618772926385 11595378 159 17603578677176138280 11720765 8 17985831428799676950 12156800 1 14070138735374908590 12788726 201 18044087092984861721 13944108 23 17470450633840393316 14251757 17 18343869922098862680 14466204 15 18119800314562845610 15082195 135 17977644448129227533 151778 21 18192434069599049961 15575132 122 18260554398987868069 15961568 22 17545598315556561412 16988056 13 17184171856820880941 16992727 255 17972901167846330606 17921350 177 18201157633777433070 20567600 299 17834095460437172949 20764821 26 18262786380994741884 21033648 144 18271528701442563926 21860390 5 17547838669150411159 21864079 5 18260264127105816619 23536364 44 17909855157950556446 23559900 14 18060142033579515850 46194498 28 18059869388754613118 469060 322 17313661689375263751 508706 21 18337955722072715700 5252454 2 18187931616590700213 6371009 1 18192969566274262155 6608658 132 17401487542870460764 7399639 24 17554045829170189138 7808743 9 18189904299855492932 > 571.53 10.95 5.92 1.72 0.75 0.29 0.16 -7.91 2.65 -2.92 0.29 1.18 -0.69 2.3 > 1175.505 > 333.5 > 2 5 10 $$$$