68148897 -OEChem-04262400063D 47 51 0 1 0 0 0 0 0999 V2000 -1.0293 -1.9716 -1.5631 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 1.9111 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 3.9214 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 1.7698 -2.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 2.4806 0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 0.3991 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -1.3881 0.8307 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 -0.6185 -0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -3.0063 -0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -4.1253 -0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 -1.0476 1.8469 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 2.6616 -0.4946 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4345 1.8372 0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3988 2.8626 -1.1526 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4509 2.8502 0.0392 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9819 2.4565 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -0.6453 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -0.0966 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -1.7440 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -2.9592 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -1.8501 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -1.4328 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 -0.7639 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -0.5338 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 -1.5929 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 -0.3307 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 0.1103 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 0.3151 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7433 0.5311 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 2.1721 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 2.2218 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 3.7928 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 3.8229 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 3.1536 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 1.4422 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 3.7451 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 1.7918 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 0.5280 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 2.2556 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -4.0927 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -4.9964 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -2.0481 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -1.0258 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 -0.4891 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2991 0.2793 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9395 0.6518 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6891 1.0350 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 36 1 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 20 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 68148897 > 0.8 > 1 385 301 91 333 326 377 354 154 276 362 329 365 342 491 173 170 424 400 314 346 308 83 427 463 358 431 490 344 440 270 447 45 129 357 235 135 487 371 448 456 361 180 75 422 478 183 206 376 406 455 291 450 165 297 290 123 480 488 30 469 108 461 457 473 405 396 177 156 175 90 28 34 439 389 100 481 292 331 225 221 343 264 179 62 465 340 280 414 243 356 132 201 467 458 486 52 430 133 477 182 323 232 313 408 471 299 174 199 14 453 397 261 459 305 226 198 379 417 269 137 81 443 452 3 437 454 337 164 470 311 372 429 462 318 419 350 338 219 322 9 404 227 310 489 330 163 378 423 68 388 267 482 234 184 48 42 449 187 425 248 319 15 460 415 260 251 285 468 386 106 2 258 66 272 317 483 64 441 479 399 413 102 11 96 92 382 104 307 99 360 442 435 364 148 255 325 143 416 12 368 6 138 88 394 265 22 191 228 141 54 387 287 257 421 351 366 263 249 151 37 434 336 124 120 335 109 24 224 411 139 286 446 444 117 159 51 237 300 161 402 355 113 114 181 320 160 215 242 466 375 316 218 172 392 31 294 380 409 281 349 8 321 250 324 217 89 65 246 230 193 87 278 25 277 464 84 410 282 131 197 21 284 428 126 353 56 472 231 178 80 293 438 238 203 418 433 241 185 134 223 200 118 426 26 41 420 484 10 401 412 306 168 485 256 158 98 216 209 445 359 207 339 55 146 239 220 332 289 436 188 5 63 288 254 474 274 296 32 204 236 303 79 60 395 78 398 59 40 18 373 101 304 44 155 171 233 97 348 128 136 212 49 110 370 451 130 381 302 247 271 85 189 374 147 47 298 77 95 74 363 27 46 403 121 312 145 169 166 283 210 115 202 53 252 157 61 341 190 347 144 244 72 240 315 43 211 245 222 393 369 192 149 214 140 4 327 345 107 352 71 391 208 279 384 57 36 367 275 186 273 33 105 253 82 116 150 38 432 93 167 73 39 23 268 390 112 7 309 229 152 125 259 111 295 35 70 205 176 29 383 122 94 103 13 195 16 67 328 86 142 19 162 476 475 262 119 76 213 50 407 153 17 58 69 194 20 127 334 266 196 > 40 1 -0.16 10 -0.9 11 0.03 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.56 20 0.41 21 0.72 22 0.05 24 -0.15 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.68 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 5 > 19 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 21 cation 5 11 22 23 24 25 rings 5 2 12 13 14 15 rings 5 6 7 17 18 19 rings 6 23 24 26 27 28 29 rings 6 8 9 17 19 20 21 rings > 29 > 2 > 2 > 0 > 0 > 0 > 1 > 3 > 040FDEA100000001 > 62.625 > 97.128 > 10688039 33 18116149969827289318 11135926 11 18263363740806391980 11513181 2 17774445962440113463 11640471 11 17845937449908409647 12156800 1 17479773444682092052 12166972 35 18201155473456666923 12403259 327 17603857914480682730 12422481 6 18125179151616695505 12633257 1 18041265660254268707 12788726 201 17828486860504674482 13140716 1 18268427017611021850 13402501 40 18262226721497654237 13583140 156 18334295379551340603 13782708 43 17676781928994247419 13965767 371 18055602184401456322 14251757 17 18115013101217791085 14251764 38 18410292468011726717 14790565 3 17904202881873365708 15081414 286 18339362963712296414 151778 21 18117847817860673469 1601671 61 18410012156812423662 17357779 13 18337664205341011391 20511986 3 17560218285563429001 20715895 44 18199185088875070753 20739085 24 18262235633586610612 20775530 9 18122064204429737866 21033648 29 17023167341672471247 21033650 10 15697463086334579403 21298829 104 18131067109112932681 21475661 188 18187354407989375909 21641784 216 17974594419900886662 21860390 5 18341617009619830638 23559900 14 18408604759858168898 338550 245 18265341608091306137 35225 105 17034159987647963090 4409770 3 15106381762760639159 474 4 18341327876985657347 508706 21 17750789944784913325 513532 50 17417820551313330572 57724786 102 18334020518665652997 > 547.29 9.54 4.41 1.44 10.16 0.82 0.11 -0.55 -1.61 -5.84 0.86 0.83 -0.01 -0.24 > 1204.151 > 298.2 > 2 5 10 $$$$