55777019 -OEChem-05072403023D 47 49 0 1 0 0 0 0 0999 V2000 4.7001 -1.4777 0.8495 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 1.6840 2.4601 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -3.5564 -0.6862 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.7093 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -1.4419 1.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -0.2400 -1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 1.9051 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 -0.3884 -0.3548 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1894 0.9981 0.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 0.2315 0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 0.8096 0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7817 2.0824 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 1.9185 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -0.1606 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 0.5616 -2.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 0.4507 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -0.6256 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 0.8809 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 0.3730 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 1.1256 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -0.2316 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 0.5478 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 -1.6179 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 -0.0593 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 -2.2250 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6637 -1.4456 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 2.6104 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 0.9890 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 2.4020 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 2.9008 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 2.7213 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 2.0544 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 0.4305 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 -1.1215 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5207 -0.0610 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 0.6955 -3.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 -1.1468 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 -0.6619 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 0.4018 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 1.5600 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 1.3700 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -2.2422 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 0.4766 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5180 -1.9199 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 3.6747 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5695 2.3419 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7543 2.4955 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 25 1 0 0 0 0 6 16 2 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 40 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 55777019 > 0.8 > 6 358 369 376 472 315 408 434 304 59 230 254 306 171 427 424 413 235 471 121 345 159 320 439 99 375 199 66 346 223 189 244 308 101 221 182 443 341 164 350 118 418 391 402 272 359 365 150 224 169 445 338 400 48 286 334 252 403 414 245 361 274 415 225 233 67 390 125 117 238 202 412 20 192 425 393 299 77 354 432 73 379 416 446 453 282 278 462 331 41 356 430 239 318 141 473 312 196 152 188 316 14 55 441 401 313 144 422 469 444 194 215 305 172 110 236 317 367 203 216 266 322 75 226 426 87 268 218 461 140 105 360 212 384 404 368 142 115 153 333 378 388 352 357 130 86 114 133 468 33 251 321 19 433 319 56 456 111 417 197 382 260 89 420 467 65 258 83 419 387 227 243 437 458 207 205 340 128 330 31 277 42 76 363 301 198 366 457 175 200 339 193 82 70 138 18 255 219 15 187 435 364 98 52 405 259 289 186 165 298 459 131 220 460 11 470 35 143 79 409 385 240 191 326 32 217 206 355 291 297 370 454 27 328 64 373 155 397 447 428 129 411 295 344 85 208 24 465 60 377 139 179 136 39 93 231 54 96 442 362 257 271 398 429 300 396 113 161 49 211 120 264 195 176 170 449 380 270 100 78 451 302 84 69 127 26 325 95 347 7 23 292 174 201 16 241 399 250 44 436 126 337 17 275 81 421 395 323 124 288 149 57 349 145 406 158 173 455 327 294 53 45 386 234 310 123 281 256 276 92 371 280 394 336 148 381 204 88 353 335 58 262 389 296 119 38 273 51 329 214 267 147 4 303 249 293 103 90 190 62 178 210 348 407 21 284 112 134 2 61 263 431 166 290 72 372 3 163 91 438 180 311 25 232 242 324 80 209 167 97 9 464 106 450 285 30 5 287 253 46 154 332 157 265 68 47 74 383 102 37 314 50 237 184 137 448 410 63 309 10 183 229 463 440 28 283 247 261 374 8 71 109 22 248 228 40 168 29 213 36 279 392 13 94 12 343 34 185 122 452 162 116 104 1 43 156 108 132 466 146 307 222 423 246 181 135 269 342 351 160 107 177 151 > 29 1 1.33 10 -0.57 11 0.42 14 0.36 16 0.57 17 0.11 18 0.44 19 0.17 2 -0.08 20 -0.11 21 0.05 22 0.08 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 0.28 3 -0.19 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.36 8 -0.85 9 -0.49 > 7.2 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 10 18 19 20 rings 6 21 22 23 24 25 26 rings 6 8 11 12 13 14 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 035316FB00000006 > 67.8589 > 40.615 > 10595046 47 18261674890934935477 10670039 82 13407062653424230126 11135609 149 16807540952387386826 11135609 201 9366185919298327878 11135609 99 18130218273715955302 11545043 162 15984557589749503360 11796584 16 18343579625011419130 12596602 18 18343295977498584306 12616971 3 18334304145093541809 13544653 18 15698006236272358145 13782708 43 17845646101572064431 14251751 18 18342730832110077163 14347332 77 18339920524093541511 146900 427 11743830362015282542 15183329 4 18408041793115054117 15250474 111 18335134306258493995 16990350 14 16617604488776046841 17138139 8 18266451190911015538 17349148 13 18273222979941036266 17857418 61 18409444778452379562 1813 80 15338571534551356297 18222031 100 16845577555879325377 193927 3 17060072478948861365 19958102 18 18336533989509306551 20511986 3 18337095805153251818 20645477 56 13839988828404991681 20645477 70 17385737893658966082 21223535 225 16516234133451684685 21585481 104 17386547160256611975 21756936 100 8286188449239842000 21968339 14 17895761841323885012 22393880 68 18413110580115383165 23198884 109 17749108898790125941 23559900 14 18058996350847190529 23572383 38 17846496998142211671 3004659 81 18411983563748989750 329604 57 18201722907133918475 3610482 184 17969239896799415141 4015057 19 17386011705712965432 439807 62 18265049305654997107 44062 13 18342735239453300519 44317340 157 17530970210991541065 5104073 3 17489591190254631019 531348 171 18334574586837150513 559249 180 18339916022788519315 57724786 102 16443361870053981068 59682541 52 17603856797852202831 59755656 520 16515973575709601369 613672 6 17203608177094314345 633830 44 17022905648576978657 67856867 119 18409444821613302496 86090 222 15768678479797377749 960060 61 18040157327201197884 > 517.65 16.57 2.7 2.07 1.34 1.16 0.05 4.81 -4.96 2.34 -0.26 -2.25 -0.8 -2.6 > 1075.681 > 298.1 > 2 5 10 $$$$