68627653 -OEChem-03292411093D 33 34 0 0 0 0 0 0 0999 V2000 -2.5350 -2.3614 -2.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -1.1284 2.1408 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 1.3135 0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 2.0675 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 2.0676 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 0.8088 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 0.6354 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -1.2406 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -0.5510 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -0.0248 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 0.4362 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 1.1323 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 -0.7437 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 0.4427 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 -1.2310 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -0.7701 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 -2.5086 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -1.6038 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 3.2594 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 3.0865 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 1.6477 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -0.9320 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 0.2647 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 1.0687 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 2.0677 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 -1.2698 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 0.8332 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -2.2918 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.0532 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -3.1767 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 -2.5402 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 3.3160 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 4.1972 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 68627653 > 0.6 > 1 233 413 339 279 157 230 446 156 360 44 278 186 36 346 131 150 193 74 247 203 418 369 281 213 395 138 402 228 302 451 152 420 261 103 69 106 285 431 283 164 42 35 448 442 266 263 277 453 177 151 197 129 112 268 403 430 39 258 373 436 212 158 354 40 166 221 401 425 396 68 246 155 61 326 172 456 255 225 298 175 43 79 130 327 404 325 205 45 86 429 71 317 347 410 87 160 162 386 224 399 435 75 77 13 308 174 240 218 92 407 192 262 165 65 70 305 398 93 34 105 426 53 107 254 414 78 391 264 89 437 433 126 46 84 19 195 55 353 384 62 409 397 81 52 243 58 180 101 355 118 198 423 159 142 199 377 49 132 163 127 422 287 91 57 314 341 95 11 191 380 25 204 296 121 251 169 428 447 88 383 345 100 32 299 343 153 320 416 28 408 272 63 171 104 441 206 134 275 400 109 381 202 154 64 307 321 97 187 300 449 22 141 200 125 427 385 37 59 439 310 434 120 267 259 140 444 392 334 144 443 185 389 242 236 311 328 210 322 290 220 361 3 176 29 415 257 454 297 67 114 222 167 41 406 324 201 239 269 21 393 333 98 424 291 260 394 405 417 184 232 249 445 4 244 256 102 379 452 432 335 188 367 270 183 27 148 208 318 139 382 123 265 390 16 207 286 411 351 273 26 331 241 352 388 274 128 315 364 122 336 235 323 31 66 284 133 455 365 227 6 51 113 223 231 356 295 306 319 330 358 56 2 252 316 116 137 363 412 214 304 80 147 289 350 271 357 146 99 238 348 450 370 73 5 226 47 362 33 119 301 115 282 72 216 196 149 337 342 178 54 90 293 387 438 276 14 217 209 170 12 7 349 329 250 288 23 135 17 338 60 108 312 211 359 313 50 292 189 24 375 96 136 340 8 374 82 76 303 253 366 229 219 248 234 168 10 83 421 161 309 20 215 344 332 181 30 378 371 18 245 143 173 280 419 182 372 117 368 38 194 190 110 9 15 48 85 294 440 376 237 124 179 145 111 94 > 28 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.19 17 0.14 18 -0.15 19 -0.3 2 -0.19 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.36 31 0.15 32 0.15 33 0.15 4 -0.17 5 0.42 6 0.03 7 0.08 8 -0.14 9 -0.15 > 4 > 5 1 1 hydrophobe 1 19 hydrophobe 1 3 acceptor 6 6 10 11 15 16 18 rings 6 7 8 9 12 13 14 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04172CC500000001 > 58.047 > 25.372 > 10090160 65 18045781453974715972 10616163 171 18336551495431871370 11552529 35 16414624003410887526 11578080 2 17844788443257395865 11725454 13 14188472343290968377 12403259 327 15913059737008038899 12553582 1 18338796818239617382 12596599 1 17703504497158377670 12633257 1 17346886658280133179 12670546 177 16081664390608511550 12714826 92 18273216361307236656 12824470 246 17700118092098219359 13103583 49 18123502529301073915 13911987 19 17390809008505982292 15239191 94 18412263943408761082 15375462 189 18340494447176759680 15537594 2 18339935903865097854 16752209 62 18268976618864090013 17349148 13 17202767145915918287 18522851 12 18341898532009700350 20261772 1 18201726158245157822 20291156 8 18409731789409774044 20442098 301 18343862204121636028 20775530 9 17698422661915957343 212916 134 16629704867926471891 21315759 227 17603584093494552386 21634736 98 18335138704921527564 21713013 43 16805322205913842115 21731516 1 18340761636817937221 235170 7 16298104323878007550 23598288 3 18337955571490663973 23728640 28 18055618539298899333 3027735 51 17559654188885532095 4921388 177 16153713115528371953 602551 16 17418374718644258774 6328613 192 9439403541538281918 85463 6 18130210636271689662 > 383.81 8.71 3.01 1.81 6.47 0.73 -0.13 -5.06 1.27 -1.52 -0.8 -1.36 -1.39 -1.82 > 802.34 > 222.5 > 2 5 10 $$$$