68626100 -OEChem-05042412113D 33 34 0 0 0 0 0 0 0999 V2000 1.8584 -3.2018 -1.5826 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 1.2856 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 1.9106 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.9490 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 0.6294 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 0.7124 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 -1.0032 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -0.4197 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 1.2612 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -0.4757 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 0.5067 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -0.4543 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 0.6780 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -2.2131 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -1.7038 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 -0.7214 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 3.0866 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 -1.8265 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 1.4975 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 2.9858 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -0.8438 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 2.1571 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 -0.4016 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 1.3352 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -0.8996 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 1.1085 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 -3.1179 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 -2.2028 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 -2.2601 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 -0.8189 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -2.7764 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 3.1468 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 4.0353 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 31 1 0 0 0 0 M END > 68626100 > 0.6 > 8 384 231 328 317 378 161 156 38 254 237 340 194 1 204 385 110 210 366 171 315 336 239 329 341 169 140 375 363 213 411 228 345 192 356 184 144 260 402 34 135 148 357 180 259 143 319 391 55 343 398 321 61 370 205 3 258 46 372 152 252 139 137 60 232 159 339 181 206 354 300 320 400 360 280 63 66 101 40 145 405 379 325 71 43 216 82 274 410 94 175 297 227 368 37 240 133 69 189 414 406 103 151 80 374 202 81 126 123 408 394 109 303 47 389 112 62 166 65 264 79 396 248 87 373 98 52 96 36 138 221 244 73 32 386 309 155 30 376 308 91 353 75 70 170 93 157 401 263 196 45 369 253 118 50 310 90 27 377 352 97 380 273 245 88 74 149 302 251 115 355 285 129 174 136 33 409 200 57 281 31 58 383 165 147 117 76 397 215 186 349 238 283 86 56 116 332 16 257 219 125 306 292 142 105 243 220 177 208 289 346 305 29 89 359 277 122 403 9 299 288 371 399 191 185 176 261 146 95 362 224 100 275 358 128 217 201 361 53 35 172 187 4 107 195 392 287 13 230 333 367 331 190 350 347 236 132 296 162 272 381 59 388 234 131 364 291 284 48 24 365 223 330 209 99 344 164 286 39 114 268 193 12 85 134 121 119 390 6 335 218 44 197 387 28 348 316 382 51 279 334 313 233 326 163 298 120 412 11 2 173 179 108 241 413 265 23 314 301 307 167 222 14 7 246 266 154 267 235 42 183 5 249 49 312 102 212 68 294 160 351 293 247 25 276 54 318 256 395 207 141 127 10 168 113 295 250 64 104 84 322 327 41 72 323 304 290 198 255 67 199 324 22 269 282 226 271 182 311 404 18 188 150 20 342 278 106 21 338 393 214 337 407 15 229 158 124 77 17 242 19 211 92 262 26 78 270 225 203 130 178 111 153 83 > 28 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.11 16 -0.15 17 -0.3 18 -0.15 2 -0.36 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 4 0.42 5 0.03 6 0.08 7 -0.14 8 -0.15 9 -0.15 > 4 > 5 1 1 hydrophobe 1 17 hydrophobe 1 2 acceptor 6 5 10 11 15 16 18 rings 6 6 7 8 9 12 13 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041726B400000008 > 57.897 > 25.372 > 10616163 171 18121223344327625811 11595378 159 15626237809766664923 116883 192 18265330599425293652 117890 22 18409173224829010439 12363563 72 18263087634553891354 12506688 2 18412826858912909752 12553582 1 18267603324398129436 12596602 18 15984806182182497087 13533116 47 18272375313028014345 14178342 30 18199756847083645624 14251705 54 18412270510139748854 14848160 33 18409729560321792851 15352361 1 18336261241457754650 15422964 175 18269553828214143452 15635459 17 18411420566261154551 17138139 8 16767854315962636135 17834072 14 18337101285341708112 20403669 9 18334013895815442123 20645477 70 18337947986894650965 21315764 371 16772928424422377279 221490 88 18261395593358794768 23559900 14 18334285496203630560 314173 41 18334862666761464360 5161694 15 17821440249374071885 7399639 24 17903070385075818473 7987 15 18264797426727912491 81228 2 17834402220171562080 9709674 26 18408600357885565661 > 370.5 8.5 3.27 1.26 5.22 0.47 -0.06 3.36 1.4 -2.29 -0.83 0.24 0.68 1.6 > 772.159 > 216.5 > 2 5 10 $$$$