68608976 -OEChem-04242404303D 45 47 0 0 0 0 0 0 0999 V2000 -8.0557 0.1812 -0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.3989 0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -0.4168 -0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -0.1285 -0.3386 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -1.0338 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 1.2657 -0.5055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 2.9607 -0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 -0.8435 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 0.2841 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 -0.9602 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 0.1448 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 1.0165 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3691 -0.1976 -1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -0.5713 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 0.0514 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 1.0263 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 0.6639 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -1.2788 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -0.6761 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -1.6311 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 1.5891 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 -0.0436 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0953 -1.8015 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -1.5586 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 -1.4302 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 0.9567 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2097 -0.5931 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3490 -1.8924 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 -1.2203 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 0.8262 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 0.7844 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8047 1.2705 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0189 1.9515 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1591 0.6956 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0409 -0.8371 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -1.1917 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -1.2117 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 2.0580 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -2.0723 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -2.6783 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 3.2052 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 3.5881 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -2.1611 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 -2.3873 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 -1.9387 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 19 1 0 0 0 0 5 22 2 0 0 0 0 6 21 2 0 0 0 0 6 22 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 68608976 > 0.8 > 1 28 121 64 125 85 124 24 134 50 70 101 111 108 82 100 65 13 16 19 84 130 12 104 88 59 97 63 2 40 109 49 123 92 96 35 113 58 114 81 52 127 23 83 107 132 22 60 18 15 25 14 126 89 34 106 69 79 93 73 102 133 90 27 56 36 118 77 3 98 54 86 38 11 135 91 29 55 21 48 80 115 31 99 103 42 131 8 32 66 9 116 87 41 119 110 5 68 4 37 74 61 71 6 105 45 95 76 129 53 39 33 72 20 46 51 26 67 75 117 10 94 120 78 47 44 128 30 17 62 112 57 43 122 7 > 26 1 -0.56 10 0.27 12 0.28 13 0.28 14 0.28 15 0.08 16 -0.15 18 -0.15 19 0.31 2 -0.36 20 -0.15 21 0.41 22 0.7 23 0.28 3 -0.36 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.4 42 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.27 9 0.27 > 7.2 > 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 7 donor 3 5 6 22 cation 3 6 7 21 cation 6 1 4 9 10 12 13 rings 6 15 16 17 18 19 20 rings 6 5 6 17 19 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0416E3D000000001 > 73.7896 > 45.843 > 10 15 13262397757153107217 10299344 5 18202283598356658711 10354089 29 8430316840176793938 10638233 991 18411135853617646065 106641 1 10663813071036387390 10693767 8 18270683048632879230 11315181 36 16272208605284054955 11524674 6 14548732929138517717 11646440 116 16588027905308438797 11719270 70 17274824636231644206 12236239 1 17988926681968190520 12730499 353 17748827406016634571 13073987 5 9943541699382818875 13533116 47 16660912301466222056 13668630 136 17275105042030087847 13685833 64 12103850059609376857 14170010 4 18408886244210563672 14251752 14 17632577150119251573 14251757 52 14996291340163029518 14251764 46 18408885127329214594 14933364 13 18187366532776945825 15183329 4 18411697678109826435 15419008 47 17240197729565473597 15475509 35 14620518857688904086 15716309 27 8430320130480490737 17093844 174 11600012047033503803 18335252 114 18408318895598805668 19489759 90 15554449592304632179 20612939 158 18409453613189590392 21033648 29 17096088125083939880 21315759 40 17561085791394874739 21315763 28 18412545418791640585 21521239 73 18343586231346671742 221357 26 18334856104458046836 22224240 67 10231750076833210460 23198884 109 18342175588308978193 23522609 53 17844834597297660233 23559900 14 18338796831019161240 249057 3 18408888447238921974 249999 5 15358242793888111801 255183 451 18055078653895897358 29717793 49 18060143141210839284 3004659 81 18272366468867704851 335352 9 18408611353672022838 3545911 37 17749109997953600803 3663271 9 10809336733602168789 4073 2 17894919584608068691 4325135 7 18342175549190068437 5283156 175 17917714573706936035 5758199 1 8142077659357878046 58902169 19 18272366499349168781 59682541 35 11312048838742288750 59755656 215 18040152894647424114 59755656 520 16950280736931262283 > 435.8 23.25 1.73 1.01 27.34 0.71 0.12 -1.52 7.78 -2.99 0.15 1.14 -0.12 -0.77 > 920.588 > 243.3 > 2 5 10 $$$$