68626695 -OEChem-05052415373D 33 34 0 0 0 0 0 0 0999 V2000 -4.3215 1.4960 1.9672 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 2.3215 -0.9842 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -1.0543 0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -2.1562 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -2.0760 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -0.9902 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.4427 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 1.5107 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 0.8872 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 -0.4070 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -0.4552 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -1.1493 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 0.8041 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -0.5259 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 0.7112 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 0.6630 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 2.9322 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 1.2463 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -3.3155 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.8739 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -3.0265 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 1.4329 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -0.8182 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 -0.8981 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 -2.1928 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 1.2786 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 -1.0774 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 1.0792 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 3.5996 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 3.1744 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 3.1321 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 -3.4214 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -4.1785 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 18 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 2 0 0 0 0 6 11 1 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 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 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 2 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 68626695 > 0.6 > 7 389 228 321 41 156 109 339 359 253 324 365 342 266 340 180 162 394 260 134 396 369 199 353 189 237 63 39 212 133 378 40 330 123 172 331 114 205 319 279 377 358 360 282 207 246 21 375 38 293 141 380 1 152 163 395 419 326 325 399 53 135 270 398 227 297 46 92 234 154 242 50 385 192 137 301 418 142 168 140 57 245 75 43 136 364 160 166 241 250 322 413 129 310 355 97 171 143 71 188 149 130 15 117 33 184 376 37 224 401 233 72 314 79 68 384 381 221 145 147 366 74 178 262 265 56 69 62 370 85 226 70 83 196 307 407 132 158 406 403 414 206 99 18 386 367 379 408 80 59 382 101 320 371 106 186 164 64 388 236 115 335 272 257 299 238 220 44 139 214 232 311 61 169 402 302 170 275 66 84 393 95 144 361 32 78 354 285 303 173 415 338 119 187 108 211 87 312 102 47 327 58 390 16 283 416 391 308 20 203 329 254 351 77 177 202 374 332 400 30 110 42 298 287 150 258 118 261 185 296 368 248 190 51 420 112 81 231 54 363 94 198 197 352 387 23 153 356 93 219 357 22 404 36 405 175 213 200 3 259 116 412 277 300 373 291 421 208 284 17 411 209 264 347 276 424 362 24 183 343 27 8 148 333 91 111 334 89 271 138 392 35 52 131 96 121 410 73 181 423 323 256 126 216 195 295 306 2 229 26 161 350 49 191 235 217 318 268 243 292 422 10 317 305 225 267 336 128 151 34 252 6 201 255 313 240 289 55 45 125 193 11 218 315 86 210 105 155 60 249 316 290 215 165 328 337 48 9 65 294 14 372 244 304 67 4 124 25 204 5 113 263 239 29 127 280 409 222 251 309 157 174 247 348 90 182 417 274 104 100 223 88 278 82 103 167 397 230 28 341 383 194 13 281 31 179 269 12 346 76 159 122 344 349 19 146 345 120 107 98 288 286 176 273 > 28 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 -0.15 17 0.14 18 0.19 19 -0.3 2 -0.19 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 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 > 0417290700000007 > 58.2257 > 25.372 > 10165383 225 18262820474492337463 10498660 4 18334844026682787661 10608611 8 18267583692566882050 10670039 82 17757562120358061004 10928967 22 10881946230690551200 11405975 8 18409448124685655322 11615756 256 18266181806525068956 12173636 292 18338799021473853671 12363563 72 10447920698251318647 12633257 1 18409719652322591552 12788726 201 17912620674060019943 13583140 156 16660629782923519720 14123255 52 18408317765848079837 14787075 74 18343579668879054795 14848178 96 18342170103114132008 15342168 16 18340494378773722649 15422964 175 9799395750629752739 15534591 1 17918278628036716699 1741750 31 18410287038640035442 17834072 32 18409728443593392101 1798214 55 18335697234894814700 18186145 218 18413389839226397162 18219364 16 18407760322237943465 200 152 8070020043750122723 20645477 56 18335988652747286826 21033648 29 18260541195488825372 21095088 737 18055053609128333877 21864079 5 18337380582754402864 22079108 93 18341059566484181195 22182937 141 18339928219994317707 22907989 373 17773583013511387967 23227448 37 18338516455749152845 23402655 69 18060706095955275336 23503958 25 17967535657659710156 23557571 272 17903350747318317878 23559900 14 18273500074958732634 25 1 18271529688911002186 2637199 183 18271535186447762778 27216 239 18114461253438026555 283562 15 18120649399142642595 312425 83 16558762225639522532 4028521 119 18341890788046586916 469060 322 17023746869809660931 474 4 18200313212978795755 5104073 3 18336262457566301482 5161694 15 18060425728927042550 5252454 2 18260552220975309518 5281201 14 18200322133973957990 59027123 10 17632293497393733476 6287921 2 17972328579464563980 633830 44 18058737896747141759 7399639 24 17694502946460883650 7808743 9 18114189687188550316 7918774 8 13625739011257572544 81228 2 17898009276838847819 9882013 296 12468642733354346858 > 383.81 9.77 3.04 1.42 4.62 0.58 0.18 -7.15 -0.27 -0.24 -0.73 -1.75 -0.5 0.49 > 802.875 > 222.6 > 2 5 10 $$$$