25774 -OEChem-05062416593D 45 46 0 1 0 0 0 0 0999 V2000 1.8473 2.4122 0.0513 P 0 0 1 0 0 0 0 0 0 0 0 0 4.4206 1.0998 -0.5156 P 0 0 2 0 0 0 0 0 0 0 0 0 4.5317 -1.5406 0.7958 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -0.6060 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 -3.3869 -0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -0.6823 -2.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 1.0267 0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 -2.0966 0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 1.9654 -0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 3.1441 -1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 3.2533 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -0.2641 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 1.8532 0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3716 0.8981 -1.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -2.5684 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.2089 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.2232 2.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -0.4097 0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 0.0078 0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6630 2.1661 0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -2.0799 -1.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9408 -1.7431 -1.2172 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0114 -1.0666 -0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3074 -1.2815 0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6921 0.1489 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 0.9530 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 -0.8935 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 1.8355 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 1.2874 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -2.0452 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -2.5767 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 -1.5252 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -2.1516 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.6921 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.1553 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -4.0140 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.0217 -3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 1.3024 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 2.8971 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 3.6248 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5385 3.1645 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6074 1.8362 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 2.6782 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -3.3993 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9553 -2.9693 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 36 1 0 0 0 0 6 22 1 0 0 0 0 6 37 1 0 0 0 0 7 25 1 0 0 0 0 8 27 2 0 0 0 0 10 40 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 20 29 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 26 28 2 0 0 0 0 26 38 1 0 0 0 0 28 29 1 0 0 0 0 28 39 1 0 0 0 0 M END > 25774 > 1.2 > 1 460 214 466 241 542 462 34 464 67 487 219 59 435 337 167 293 511 381 108 209 482 228 458 421 512 133 52 113 362 366 121 267 508 331 509 484 136 66 45 145 265 268 130 84 468 87 532 403 199 101 213 559 46 326 285 404 226 229 531 174 260 83 470 388 363 54 546 73 417 23 328 171 48 339 562 576 383 62 356 516 377 235 15 162 286 192 231 227 98 92 361 335 266 240 436 522 223 456 324 176 310 164 401 280 210 57 313 191 507 89 506 95 488 36 297 204 129 346 180 306 29 367 104 139 548 65 47 245 117 357 212 351 155 236 78 35 2 193 156 424 116 32 386 9 82 565 152 378 309 13 30 24 53 19 294 33 222 354 90 27 269 12 148 3 6 135 16 10 188 146 119 551 418 50 140 20 51 4 442 5 425 > 39 1 1.51 10 -0.77 11 -0.7 12 -0.54 13 -0.77 14 -0.7 15 -0.77 16 -0.77 17 -0.7 18 -0.47 19 -0.66 2 1.51 20 -0.85 21 0.28 22 0.28 23 0.28 24 0.58 25 0.28 26 -0.04 27 0.84 28 -0.14 29 0.49 3 1.51 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.56 40 0.5 41 0.4 42 0.4 43 0.5 44 0.5 45 0.5 5 -0.68 6 -0.68 7 -0.55 8 -0.57 9 -0.54 > 9 > 18 1 10 acceptor 1 11 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 19 donor 1 20 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 4 3 15 16 17 anion 5 4 21 22 23 24 rings 6 18 19 26 27 28 29 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 000064AE00000001 > -2.0887 > 91.465 > 10763959 59 17894343385218836901 11135926 11 18262506109726933596 12107183 9 18263922142182991147 12422481 6 18335421205936668157 12553582 1 18411410740130011134 12788726 201 17917441899572233848 13583140 156 18192164886697363219 13785724 45 18050571742452959314 14178342 30 17835226128158387600 14341114 176 18334301967861458305 14466204 15 18340204077264620497 14955137 171 18341332180437314970 15183329 4 18410016528604029049 17349148 13 17274832358408242136 17818456 19 18202006512240835104 1813 80 16877939456071379788 20511986 3 17774151435564360608 21033648 29 18130499837984568369 21421861 104 18187632606138343440 21703447 108 17340109457453382899 23558518 356 17689714590269478374 23559900 14 18341048502796372987 2838139 119 18342168935310256389 3004659 81 18260834765905213974 345986 75 18117262676201189144 350125 39 18411704318097571939 3680242 22 18339090297871856609 4144715 1 18335152972813831027 5104073 3 18410019862125944265 8509985 295 18411982446941571564 > 511.24 14.4 3.55 1.28 4.04 0.56 0.19 2.44 -3.37 -1.59 -0.04 -1.09 -0.22 -1.13 > 1016.012 > 304.1 > 2 5 10 $$$$