67249263 -OEChem-04242423493D 48 51 0 0 0 0 0 0 0999 V2000 3.5496 -2.4532 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 0.7626 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 0.2423 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 -1.7105 0.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 0.8841 0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 0.7052 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 1.7650 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 -0.6376 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 1.3003 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -0.3615 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -0.1989 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -1.3120 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -1.0902 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 2.0546 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -0.4144 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 0.7187 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 1.9996 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -0.6683 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -0.5259 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -0.0761 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7932 -0.4269 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 -0.5637 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4069 -0.1980 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5884 1.0257 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9587 -0.4718 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7963 -0.1061 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5722 -0.2430 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 1.9708 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 2.7015 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 1.8187 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 1.6392 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -2.3681 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 2.9814 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -1.3996 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 2.8890 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 -2.9162 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -1.2185 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 -0.9457 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 -0.1623 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 -1.0281 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 -0.7397 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 -0.0867 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1628 1.1359 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4597 1.9876 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6575 0.8144 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5628 -0.5777 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2742 0.0728 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6541 -0.1711 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 36 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 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 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 35 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 67249263 > 0.8 > 3 53 42 4 15 59 35 18 7 29 45 34 37 50 24 60 1 36 61 46 47 55 56 40 31 13 52 38 39 32 25 17 64 44 9 12 43 28 16 58 19 30 11 8 62 51 33 21 48 14 10 41 57 27 22 20 5 26 49 63 6 54 2 23 > 36 1 -0.53 10 -0.2 11 -0.12 12 -0.15 13 0.12 14 -0.18 15 -0.11 16 0.08 17 -0.15 18 0.71 19 0.42 2 -0.36 20 0.28 21 -0.14 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 5 0.33 6 -0.33 7 0.18 8 -0.05 9 0.14 > 6.4 > 8 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 8 10 12 rings 6 21 22 23 25 26 27 rings 6 5 10 14 15 16 17 rings 6 6 7 8 9 11 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0402246F00000003 > 67.9322 > 40.784 > 10050765 1 18051696546725546107 10076449 9 18273497879154518425 10299344 5 17917993880368642911 11315181 36 18040437686114191449 11638347 137 13183027319526144732 11963148 33 18342167882163080766 12166972 35 18040999548375881101 12516196 113 18060132155344009217 13673619 4 18131067130181866513 13685833 64 18410855452034151547 14123256 10 18409168813649430886 14170010 4 18411133662862376816 14251764 18 18343303656193130112 14251764 46 18410012143299598695 1454969 45 18343584040322227926 15131766 46 16300658580406136638 15183329 4 18412538808921517531 15419008 47 17603859005982703013 15483637 11 18121498218388963531 15840311 113 11671773884595291506 15849732 13 17458345251505065839 16087824 20 18341332202803688481 17492 89 18054226518876677450 18006028 8 18201717354063224617 20028762 73 17917706903101541959 2026 5 17130158503532966694 20554085 129 14634865384139994960 21049683 271 18409452509499682728 21095086 128 16056881329461366950 21150785 3 17022904557591747788 21236236 1 18341611470235813385 21267235 1 18343305859585433192 21403212 168 9151177540745220676 21792934 111 18272639143942008937 21792961 116 18260541182645588743 22224240 67 16630520739523837575 22311459 1 18343019990920547094 232437 2 18412825803464128831 23522609 53 17916047783585442169 23559900 14 18334855073317528537 246663 6 16988847181000893964 249057 3 18343020029437979534 255183 451 17915188910390542766 3004659 81 18260542338276725497 335352 9 18341611546864307599 34797466 226 16917348152551570960 4017518 198 16415481562762630711 4325135 7 18412545413863605933 5028188 123 16917348168681667220 5104073 3 18200588073420898489 5219985 9 18202562878289109537 5969126 39 18411695457849806309 59755656 215 18409728443551395559 6081469 158 17676203551296297558 6691757 9 16200435789606849039 > 527.19 26.03 1.68 0.99 11.62 0.23 0.28 -4.02 7.65 -1.86 -0.32 0.77 0.04 -0.6 > 1158.185 > 284.5 > 2 5 10 $$$$