56846691 -OEChem-04242423373D 44 47 0 0 0 0 0 0 0999 V2000 -4.9010 2.5378 -0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0279 0.8035 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -0.9123 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -0.8688 -0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -1.1234 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -0.9552 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -0.4530 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -1.5038 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -1.0099 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 -0.6044 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -0.8691 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 0.7431 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -1.4751 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 0.3426 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -2.0708 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 0.2958 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 1.2201 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 -0.9981 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 1.5762 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 0.3494 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -2.0161 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 1.4999 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 2.7651 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 2.7265 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -2.1997 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -1.4685 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 0.1044 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 0.6316 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -0.6045 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -2.5956 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -1.2730 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -0.4468 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -2.0585 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 1.4289 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 -2.5276 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 -3.0281 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3239 -1.6872 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 1.6390 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 -2.9235 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 1.4968 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 3.7165 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 3.6493 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 2.9863 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6322 0.0619 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 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 M END > 56846691 > 0.6 > 1 45 22 55 27 32 53 44 34 40 38 10 25 31 51 28 46 16 21 26 41 48 29 52 11 50 9 39 20 30 33 42 5 24 12 47 15 43 36 19 18 49 17 54 13 6 23 4 37 35 8 14 3 7 2 > 32 1 -0.53 10 -0.14 11 0.1 12 -0.15 13 -0.15 15 -0.15 16 0.31 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.16 22 -0.15 23 -0.15 24 -0.15 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 0.14 8 0.37 9 0.37 > 3.2 > 8 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 10 12 13 17 18 20 rings 6 14 16 19 22 23 24 rings 6 3 5 6 7 8 9 rings 6 4 11 14 15 16 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 35 > 0363696300000001 > 85.3153 > 40.632 > 10411042 1 18051413960392419382 10595046 47 18341047501652183415 11045977 3 18187369843548131611 11135609 99 8718836379772138128 11595378 159 16443332144611705389 11991303 11 17417806288265336343 12107183 9 17688588264981603819 12236239 1 17917712422118393694 12403259 415 17894905213852789127 12516196 113 11314310559439693895 12616971 3 18059850675323394607 12633257 1 16371283462825978372 12730499 353 18334583464186905250 12788726 201 17131564880949742016 13167372 99 18271248227072212857 13402501 40 18335419084080853589 13533116 47 17385997322152309066 13583140 156 18337964496422324634 13785724 45 17909834228475722166 13878862 14 18267563806351707764 13911987 19 17418099853548187847 14251751 18 9799687117280344353 14251764 38 18341901748977686937 14341114 176 18408047312058222003 14464042 87 17846786191117287136 14739800 52 18188194464394709209 14933364 13 18409452483787011355 15183329 4 18342461421686016505 15196674 1 18410293618339911701 15419008 145 18189320313395284600 15849732 13 17917710172325768214 15961568 22 18260268581072000725 16989378 47 16700361645580525278 16992752 21 17688312284208230346 17844677 252 18411426089799775443 17959699 21 18410574002431664336 18335252 114 18342730789551015277 20157964 124 18413390938326691718 20281389 69 18261393321875047845 20511986 3 17631720686506669040 20715895 44 18200031716448302785 20832881 197 18042968675613253906 21033648 29 17749116628961100104 21279426 13 18336826385944434972 21315763 129 18409446968579530815 21315764 268 18334290938354112133 21503847 285 18335136484122683608 21641784 216 16917083134850426329 221357 26 18410291380714788972 22289505 5 18413109446808337372 22956985 138 14275393126527619200 23227448 37 18269836578527349519 23559900 14 18340486655927217370 23569914 2 17688536798336774285 2838139 119 18411410717974991573 2916195 48 18260546744902394305 29717793 49 17489596632226191950 3004659 81 18412826863624530602 335352 9 18412265039385148622 34797466 226 18202572773935515799 351380 180 18408886243408586873 397830 11 18115039622704154507 4073 2 18041003993841034386 4144715 1 18335995181282251691 5104073 3 18260269637949797707 54446538 1 18411698764457133297 633830 44 18335129903943174922 8272917 22 18413392047114212438 90127 26 18333740108524087027 > 472.21 15.66 2.63 0.89 12.39 1.38 -0.05 5.75 0.37 -2.55 0.18 0.14 -0.23 0.67 > 1041.543 > 251.4 > 2 5 10 $$$$