67581892 -OEChem-04262412023D 40 40 0 0 0 0 0 0 0999 V2000 -6.5642 -1.1779 -0.9730 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 0.6204 0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 0.4030 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 -0.4625 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -0.4028 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 0.3488 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 0.5106 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 -0.5584 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -0.2841 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7216 0.2447 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 0.2247 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 1.1769 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 0.7738 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -1.1308 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -0.5817 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -1.5340 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 1.8292 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 0.9688 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 1.1396 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 -1.1714 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 -1.0596 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -1.1269 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -0.9745 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 0.9112 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.0817 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 1.1138 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 1.2268 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 -1.1354 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6121 -1.2772 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -0.8721 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -0.9611 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 0.9497 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5549 -0.4232 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9878 0.8116 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 2.2302 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -1.9017 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 -2.5943 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 1.6941 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4056 1.8085 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 2.8342 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 67581892 > 0.8 > 1 85 350 241 334 37 373 24 247 57 208 2 194 275 257 349 138 296 62 352 20 303 46 142 14 119 353 221 4 300 59 111 406 72 409 162 366 279 42 166 11 89 179 250 40 403 312 108 305 240 47 94 314 120 13 97 191 407 76 394 253 75 360 413 12 49 252 149 103 109 9 174 375 67 133 154 104 224 398 392 21 175 280 158 70 152 211 220 125 370 386 87 319 151 206 197 335 207 144 333 54 404 198 177 209 264 127 397 184 273 117 64 27 19 65 356 374 56 132 71 167 380 281 164 33 216 235 160 39 359 320 372 268 218 118 148 382 139 45 287 123 16 249 395 405 36 236 263 115 185 384 25 325 130 205 361 53 199 283 126 363 22 317 147 135 251 178 91 136 371 171 202 121 92 213 170 161 69 18 146 41 173 330 31 265 301 321 246 309 364 401 58 215 163 313 271 10 51 143 141 122 84 331 172 267 269 272 310 129 52 140 17 61 195 169 212 5 248 254 239 35 400 74 256 183 187 299 78 153 83 128 124 156 411 311 354 223 88 306 255 176 278 30 326 297 34 237 192 180 105 29 44 234 410 282 289 322 131 316 15 186 200 338 362 229 233 113 276 412 262 101 181 226 157 291 347 245 368 242 28 266 66 116 284 150 261 402 203 165 336 357 155 100 7 341 228 43 189 188 3 358 86 168 190 387 79 295 222 137 231 82 258 377 244 8 217 193 219 277 345 259 293 110 342 38 290 298 232 80 55 196 328 227 112 286 302 145 343 90 288 48 270 32 260 204 385 389 243 323 327 225 201 393 337 63 388 26 81 307 315 159 399 23 134 77 93 274 99 182 351 210 318 376 98 102 60 381 95 294 340 68 355 308 369 378 114 238 6 106 346 73 285 107 396 367 329 230 344 292 324 408 348 332 383 214 96 390 365 50 304 379 391 339 > 13 1 -0.11 11 0.08 12 -0.15 13 -0.14 14 -0.15 15 0.11 16 -0.15 17 0.14 2 -0.36 35 0.15 36 0.15 37 0.15 9 0.28 > 8 > 6 1 1 hydrophobe 1 10 hydrophobe 1 2 acceptor 3 3 5 7 hydrophobe 3 4 6 8 hydrophobe 6 11 12 13 14 15 16 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040737C400000001 > 30.1094 > 30.461 > 10 15 7925624506205840966 10066227 49 18058736793753671206 10299344 5 12463570686764022836 106641 1 12035734198189229421 10968037 39 18342458140346624963 11315181 36 17988928876701916256 11719270 70 18272647906160946230 12091667 2 18186525405548221672 13288520 33 18201998850767706331 13668630 136 17346602971896418670 13964095 4 18409729543141813196 14123256 10 18130790062278885862 1420 363 16630809915666748178 14251752 14 18408882928342810746 14251764 18 17821443556693938770 14251764 46 16732985327580164987 14729087 3 13695863731718173654 14849402 71 11167357545492467514 15048467 5 13767923529395986514 15183329 4 18040431084142737722 155225 1 14562519671100710863 15716309 27 13758356674417145330 17780758 139 10879991363555996277 18643901 69 18131067182533526255 18681886 176 18342170103155771544 19489759 90 18409730659785740049 20281389 69 11386360453086589086 20621476 8 14851602168768904730 21150785 3 18408886252594672446 21267235 1 18410575132794040131 22224240 67 10592042449390923124 2297311 6 18272087206300246601 23035841 295 13470687049164002884 23198884 109 17894910728685826747 23402539 116 18260264148628145300 23559900 14 18272643571499279680 246663 6 15769780165285096782 300161 21 15791728611971867064 3004659 81 18410570704361089176 33532 11 13398641516175295836 9953998 17 9799691502220076423 > 349.92 23.38 1.37 0.93 44.01 0.13 -0.05 -1.63 -9.88 -2.67 -0.18 -0.25 0 0.09 > 673.233 > 217.7 > 2 5 10 $$$$