54669689 -OEChem-05072410193D 51 55 0 0 0 0 0 0 0999 V2000 3.6623 -0.9989 -0.1013 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0582 -1.5143 -0.3813 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 1.3456 -0.2222 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -2.6150 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 -1.6764 -1.8188 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2278 -1.5628 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 1.4331 0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 -1.1766 0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2343 0.4403 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 0.1965 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2906 0.0434 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 1.4419 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 1.1780 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 0.2096 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -0.1748 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 0.3940 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 2.5723 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -0.9357 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 2.4269 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 0.7952 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -1.5035 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -0.0544 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 -1.8959 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5840 1.0895 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 0.0721 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8312 0.3162 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 1.1740 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 -0.9080 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 1.2962 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 -0.7858 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1289 -0.5264 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5664 -0.0964 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 3.5526 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1547 3.3100 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 1.8365 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -2.2892 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -2.9352 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0186 0.7071 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 0.4968 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0201 2.0838 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 1.9572 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 -1.7742 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 2.1566 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 -1.5710 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6051 1.2557 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9827 -1.5058 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9635 -0.6317 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -3.5572 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2556 -0.8324 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7882 0.0016 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7654 0.8714 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 48 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 18 1 0 0 0 0 8 22 2 0 0 0 0 9 26 1 0 0 0 0 9 31 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 28 30 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 54669689 > 0.8 > 1 2 4 3 5 > 42 1 -0.08 10 0.04 11 -0.01 12 0.23 13 -0.14 14 0.33 15 0.05 16 0.04 17 -0.15 18 0.23 19 -0.15 2 1.49 20 -0.15 21 -0.15 22 0.33 23 -0.15 24 0.14 25 0.05 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.08 30 -0.15 31 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.68 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 48 0.5 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 -0.87 > 5 > 13 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 4 2 4 5 6 anion 5 1 7 10 12 14 rings 5 3 8 16 18 22 rings 6 10 11 12 13 17 19 rings 6 15 16 18 20 21 23 rings 6 25 26 27 28 29 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0342317900000001 > 90.321 > 66.172 > 10 15 17967810566232474201 10050765 1 18120088378113956561 10299344 5 17847059991340399477 10580692 12 18411982459810720680 11135609 127 18268988864681585676 11315181 36 18343866628924394697 11719270 70 17775003475556015358 12013929 94 18341332285083365243 12082328 90 18272369746729793205 12089408 11 17561363994334285237 12522641 33 18131071528813927295 13617811 41 16805326574612793038 13811026 1 18334296465997873963 14118638 360 15554180185611029423 14251764 46 18410573989451699689 14856354 85 16200430295699962797 14933364 13 18408039623834796493 150020 25 18333730204767111765 15183329 4 16773800311357250472 15247644 1 15841551877878622727 15289351 153 18337663122877799841 15301273 46 17894348877874690076 15392192 104 14634873041681056081 15510794 2 18334016112356099179 15840311 113 18113338647455199964 15849732 13 18187082870902233277 1754911 235 18410848864150412325 18608769 82 18335700581133020883 19315958 150 18338800121787295504 19611394 137 17896333561673676273 20157964 124 18343303669990713334 20771845 171 14562812110981163698 21362267 313 15410348650134260235 21792934 111 18342449349229344976 232437 2 18412262844751753495 23559900 14 18341044229055974256 249057 3 15841547513891402033 3092352 35 17561082515041736159 335352 9 18409168817907520518 3633792 109 18341897364052805168 395649 100 18262795298739883127 4073 2 18114747165643780338 4625314 4 18410011083329003819 5283156 175 17346881134836158782 59520757 100 16588318227696662690 6081469 158 18260828180860811916 67123 10 18411136953344992781 > 637.54 34.95 2.13 0.78 51.03 0.03 0.16 0.89 2.05 -4.65 -0.06 -0.36 -0.1 1.65 > 1384.321 > 351.3 > 2 5 10 $$$$