52108087 -OEChem-05102418393D 46 49 0 0 0 0 0 0 0999 V2000 7.6661 -0.0858 -0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 0.1107 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 0.2107 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -0.9071 -0.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 1.4595 0.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 2.7074 0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -1.0332 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 1.3069 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -1.0472 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 1.4161 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 0.0624 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.2590 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 0.7987 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -0.7234 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 -0.8689 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 0.3287 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 1.4623 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 0.7490 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -0.7732 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 -0.0370 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 -2.0247 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2258 0.3567 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2744 -2.0051 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9499 -0.8131 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3097 -0.9094 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 -1.9785 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.9841 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 2.2151 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 1.2665 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 -1.2019 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -1.9038 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 2.3092 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 1.5618 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 1.4082 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -1.2964 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 1.3218 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -1.4009 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -2.9706 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 1.2673 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 -2.9230 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0352 -0.7963 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 3.4900 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 2.9144 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 -0.5524 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -1.9641 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -0.8301 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 52108087 > 0.8 > 1 19 11 8 4 2 6 17 9 15 7 3 10 13 14 16 5 18 12 > 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 -0.15 14 -0.15 15 0.31 17 0.41 18 -0.15 19 -0.15 2 -0.84 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 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 0.4 43 0.4 5 -0.62 6 -0.9 7 0.37 8 0.37 9 0.37 > 4.2 > 8 1 1 acceptor 1 2 cation 1 6 donor 4 3 4 5 12 cation 6 11 13 14 18 19 20 rings 6 15 16 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031B1B3700000001 > 111.8335 > 40.629 > 10 15 17561077043005142976 10299344 5 18261111876746882442 10411042 1 18125437760651758159 10595046 47 18335422365699079056 106641 1 18202558511045289016 11135926 11 18335414647928224247 11315181 36 18408887343542914769 11524674 6 16415199005512215687 11646440 116 16702304563835200114 11719270 70 18343582924116605974 11963148 33 18341043098905569542 12091667 2 17240484689241417109 12107183 9 17759800343415334123 12166972 35 18408887373022727472 12236239 1 18334296466061183924 12516196 113 18202283610914701488 13073987 5 16630256801061977006 13288520 33 18413671331741582205 13533116 47 17095512964854773842 13631057 29 18341891918467160587 13862211 1 18407760348202867460 13885169 127 18413108333847357272 14251764 18 18259985981366894878 14251764 46 18410855460133443054 14856354 85 18412268371900260991 14933364 13 18201719557244174024 15183329 4 17603581933062035698 15419008 47 17203605978171410080 15510794 2 17989210327185579502 1577012 14 18261111838165945464 16087824 20 18339643331985955393 17844677 252 18273218624660140777 17857418 61 18334575754588246019 18681886 176 18340481257078830401 18927931 339 18273216426596519855 19489759 90 18342459240296057281 21033648 29 16343409623348894715 21130935 74 18342174419994069002 21150785 3 18187366558256547444 21236236 1 18411139126139632089 21267235 1 18410859901947369651 21315759 40 18186803573927524430 21315763 28 18410292519366263156 21792961 116 18259700117661913343 22224240 67 15626221329924149350 23035841 295 18411983572143816803 23081809 10 18113907061060383676 23522609 53 18116743783532822860 23559900 14 18267579294768674297 23569917 315 18334582330522053522 249057 25 18187940481530326148 3004659 81 18186800301241670008 32027 91 17696764254810235319 335352 9 18412822492060064261 34797466 226 17489595597160458388 350125 39 18411419527475005381 397830 11 16557607811318000114 4073 2 17604437413464964690 4325135 7 18334857216500953783 4340502 62 15985387789921894988 5104073 3 17773887406412516611 5283156 175 18334576840988313495 559249 180 18410009940725258903 5969126 39 17168135724358482845 59755656 215 18059861661892195719 59755656 520 17676202515408157403 67123 10 18411981378475565320 67856867 119 18336267959008457149 9831232 110 18127699236752624414 > 483.71 22.23 1.82 0.83 17.04 0.36 -0.04 -5.92 0.74 -2.92 0.09 0.8 0.03 -1.69 > 1059.113 > 260.9 > 2 5 10 $$$$