3242687 -OEChem-05052407313D 45 47 0 0 0 0 0 0 0999 V2000 -1.1290 1.3859 -1.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -1.9565 -2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -3.1870 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 1.8655 1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -1.2113 -0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -1.3313 1.7021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -2.4970 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 -0.0856 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -2.5782 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -1.0779 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 1.1803 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 0.2500 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -2.4232 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3747 -0.1879 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 -0.9662 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 2.3205 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.0018 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0454 0.9495 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 2.2029 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.3716 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -0.4913 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 2.2578 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 0.3951 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 1.7695 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 2.0465 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -3.2807 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 -2.7269 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 -3.5627 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.8438 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 0.1683 -3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 0.4212 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -1.1336 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -1.8653 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 -0.5380 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -0.7542 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 3.3016 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 0.8558 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 3.0864 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 -1.5585 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 3.3298 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.0149 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 2.4595 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 1.4833 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 3.1108 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.7166 3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 35 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 11 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 3242687 > 0.8 > 1 6 455 61 240 353 336 196 303 460 209 301 137 228 245 51 423 355 260 157 56 268 248 67 199 305 338 383 291 462 344 140 217 276 337 57 435 281 440 253 180 390 229 326 304 416 232 7 236 251 372 177 53 285 143 334 437 345 369 146 154 320 461 170 249 321 101 382 69 425 68 122 292 206 26 278 319 167 310 98 332 398 384 112 300 216 183 73 186 5 368 257 350 226 78 64 293 408 194 197 327 286 66 227 438 31 453 399 92 342 222 207 234 142 374 52 188 407 25 150 83 65 272 136 458 86 3 237 211 130 362 238 203 269 193 55 365 417 419 385 109 12 299 454 318 395 15 114 187 360 60 412 28 141 446 449 19 371 117 391 315 148 450 202 325 75 329 76 37 274 23 123 242 356 328 11 239 428 89 352 90 139 441 30 33 62 381 443 4 459 155 312 393 364 288 105 297 121 400 220 415 87 339 84 116 215 93 151 74 307 296 214 396 224 313 43 159 190 175 2 135 189 131 231 436 354 243 201 59 174 255 176 413 111 457 323 434 277 375 164 102 132 389 410 265 351 348 63 317 357 80 106 149 119 127 361 402 160 18 346 421 14 233 241 88 118 463 306 282 77 311 85 99 125 267 124 308 94 295 212 427 347 266 298 17 71 316 314 204 363 244 81 377 424 45 219 46 262 210 302 247 97 213 403 433 246 47 258 397 108 263 280 341 284 20 115 16 166 42 373 283 250 36 256 158 29 58 358 387 152 195 406 128 349 169 414 96 24 32 35 13 252 322 447 168 191 40 144 290 289 380 218 452 113 426 404 287 294 409 185 38 223 221 367 198 366 145 171 9 10 330 34 208 156 235 162 8 264 333 431 411 275 392 430 444 54 254 82 79 41 432 343 107 379 50 429 27 418 22 279 324 376 271 72 192 439 335 259 420 378 161 451 359 48 422 394 163 309 205 91 182 386 129 270 401 147 21 172 456 39 261 405 388 44 448 104 181 138 370 70 230 126 110 445 100 184 49 225 442 179 173 340 134 273 120 153 200 95 165 103 178 133 331 > 34 1 -0.36 10 0.57 11 0.08 12 0.34 13 0.57 14 -0.15 15 0.44 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.57 32 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.48 6 -0.73 7 0.3 8 0.12 9 0.06 > 7.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 1 5 8 10 11 12 rings 6 17 20 21 22 23 24 rings 6 8 11 14 16 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00317ABF00000001 > 75.7257 > 40.631 > 10064457 181 18333739017591584336 10165383 225 18261409818327493156 11244481 83 18049172076797780111 12156800 1 12691075108232420262 12422481 6 17756393038875878834 12633257 1 17461718385870342073 128993 33 18339918307215280872 14386348 128 18334289881401636904 151778 21 18262530182042837257 15664445 248 16407559783157938951 18981168 100 18043226046547118474 23419403 2 17188196292506213719 238 59 17609175075555696207 2637199 183 18338815428375076540 2818148 4 17749391481557630554 35225 105 18339084894728768113 3797600 57 18337966622520462385 445580 13 17821730559509895551 469060 322 13193437701702446036 6287921 2 18041854929899050851 > 481.05 6.17 3.35 2.34 1.5 1.33 -0.33 -3.79 0.73 0.26 0.8 -0.85 -0.29 -0.42 > 1030.598 > 263.2 > 2 5 10 $$$$