7251175 -OEChem-09042105393D 47 49 0 0 0 0 0 0 0999 V2000 -0.4613 1.5631 -0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 1.5136 1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -2.6678 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -4.5936 -1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 0.8357 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 1.4824 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 0.9283 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -0.5537 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 2.2594 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 0.7178 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 0.8648 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -1.2667 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 1.7313 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -0.6617 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 2.5726 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 2.8210 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -1.2779 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 -0.4715 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 3.2581 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 2.7844 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -1.5168 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 -2.6007 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -3.3790 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -2.7800 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -1.5629 2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 0.7112 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 0.1217 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 1.1182 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 1.6314 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 2.2557 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 0.7564 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -1.2230 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 3.5618 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 3.7036 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -0.7409 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 -0.5762 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 2.8579 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 3.4775 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 4.2064 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5764 3.5382 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -3.1436 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -3.6257 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -2.7126 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 -2.9957 2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -1.6747 3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -0.6669 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -2.4151 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 7251175 > 0.8 > 1 12 303 187 423 99 268 289 22 165 293 142 227 156 381 40 336 169 73 6 354 27 47 277 313 72 213 373 254 130 330 13 291 44 121 431 37 241 110 189 21 416 263 375 351 146 238 275 95 304 53 405 372 357 377 34 239 10 182 64 211 439 214 93 260 150 438 401 429 52 229 301 422 376 136 113 400 51 172 278 111 329 334 258 103 440 425 141 134 234 28 292 78 326 185 106 355 242 203 264 193 273 127 70 11 184 323 24 67 58 230 435 366 412 338 183 33 302 107 434 314 151 417 35 191 200 188 117 350 197 17 162 282 159 15 87 245 420 112 195 322 390 340 88 392 20 219 7 379 139 385 383 30 16 270 307 63 175 391 255 421 125 298 408 163 257 190 101 232 207 246 411 26 147 41 346 295 433 109 269 237 39 157 271 387 56 119 347 249 123 414 399 149 261 305 196 279 71 342 8 318 309 419 287 402 161 2 60 215 18 131 201 75 19 140 65 312 266 198 57 324 371 337 80 294 297 404 243 74 25 316 308 430 299 235 45 280 216 256 403 362 155 86 345 407 251 311 166 81 368 386 32 9 432 118 168 210 290 315 331 132 174 344 68 94 102 36 395 283 236 427 138 4 335 179 284 428 129 356 79 59 352 365 349 126 396 332 46 206 319 128 370 221 5 327 160 406 167 212 82 244 85 415 339 226 317 186 48 233 181 192 49 437 83 62 374 154 248 209 259 122 199 398 204 98 3 91 31 77 281 115 267 274 224 272 23 436 250 418 69 321 152 54 84 120 143 265 144 38 208 55 247 380 394 361 288 253 320 413 426 300 310 61 97 217 393 231 325 205 114 202 360 104 29 153 285 194 14 262 158 176 66 178 367 171 348 108 222 89 388 223 378 170 382 228 137 105 218 220 363 43 116 100 148 410 164 389 180 358 424 397 50 341 133 96 306 328 286 177 359 42 124 76 173 135 364 276 409 296 369 252 240 353 343 90 225 92 333 384 145 > 31 1 -0.36 10 0.14 11 0.14 12 0.08 13 0.42 14 -0.15 15 -0.29 16 -0.15 17 -0.18 18 -0.29 19 0.14 2 -0.28 20 -0.01 21 -0.28 22 -0.14 23 0.71 24 0.14 25 0.14 3 -0.23 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 5 0.08 7 0.14 8 0.03 9 -0.28 > 6 > 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 4 acceptor 3 21 24 25 hydrophobe 4 7 9 11 18 hydrophobe 5 2 6 10 16 20 rings 6 3 8 12 17 22 23 rings 6 5 6 8 10 12 14 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 006EA4E700000001 > 57.0018 > 45.805 > 10928967 22 17968927588447821130 12107183 9 18117846486273729424 12218070 45 18194373759357930146 12422481 6 18121499046979112840 12633257 1 18336829693401159574 12788726 201 18053392272870941391 12839892 36 18342183224397009049 13583140 156 17530961337235634245 13726171 33 17700439102201995320 14100547 121 18413101758094210574 14279260 333 17027679540115643202 15042514 8 17838920453047383263 15250474 111 18337389469516173740 15403338 16 17242448313765685441 15842332 3 18263646324111037700 16110190 28 18338509739169544170 16728300 4 18260830363321279611 17818456 19 18341897368232176008 20554085 129 17416966128364322585 21133410 221 15958605546296464866 212916 134 17917431969301818521 229767 44 18123462787847214682 23559900 14 17915765131570992388 463206 1 17185310388322174838 56633871 153 18192706748709773818 6823239 73 17987541293839890820 7064713 232 18200867371202506928 7097593 13 18408317809314945052 9981440 41 18270131106658889297 > 491.01 10.33 4.98 1.79 8.65 2.6 -0.19 -0.55 -5.53 -0.49 1.67 1.04 0.25 -5.23 > 1045.406 > 275.5 > 2 5 10 $$$$