49798928 -OEChem-05102400533D 42 45 0 1 0 0 0 0 0999 V2000 7.6532 1.7790 -0.0357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 1.0801 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.3716 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -1.3032 -0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 0.7698 0.7259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -3.4827 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 0.1990 -0.1936 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0183 0.7283 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 0.5979 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 0.7739 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 0.7872 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -1.9183 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -2.2825 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -0.2921 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -0.1080 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 1.1390 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 1.1523 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8648 -0.2197 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -3.2626 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -0.9397 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 1.0150 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 1.3282 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 -0.4743 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1338 2.0274 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0383 0.5251 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4945 1.7526 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 0.6321 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 0.1213 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 1.7621 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 1.6202 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 0.6281 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 0.6427 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -1.3691 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -2.0676 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 1.2722 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 1.2928 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -4.0831 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 -1.9421 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 -1.4235 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 2.9770 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1002 0.3408 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1411 2.5090 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 13 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 17 2 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 49798928 > 0.8 > 1 36 140 116 188 48 96 98 166 187 32 22 193 61 127 147 178 67 183 84 177 110 106 157 34 44 17 168 20 57 123 186 132 56 75 58 146 76 144 131 2 54 117 175 113 91 27 156 182 159 169 171 12 150 118 192 161 90 122 138 151 115 52 121 43 102 49 152 167 164 30 104 170 46 194 38 41 82 16 165 94 149 128 181 174 145 130 173 83 129 69 60 77 179 163 31 100 53 80 190 107 137 135 111 154 24 63 109 101 103 139 73 68 59 29 134 21 18 184 15 162 74 66 189 99 23 160 89 143 33 155 35 87 97 124 185 191 79 120 108 40 95 125 62 141 3 81 65 88 93 172 72 64 39 51 78 142 37 158 112 114 19 50 13 105 119 42 71 176 5 126 180 148 47 136 153 70 25 55 9 26 28 85 86 92 11 10 45 4 7 14 133 8 6 > 38 1 -0.18 10 -0.15 11 -0.15 12 -0.3 13 0.04 14 0.71 15 0.05 16 -0.15 17 -0.15 19 0.08 2 -0.28 20 -0.15 21 0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.57 7 0.4 8 0.3 9 -0.14 > 6 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 13 cation 5 2 15 18 20 21 rings 5 4 6 12 13 19 rings 6 18 21 23 24 25 26 rings 6 9 10 11 16 17 22 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7DF1000000001 > 47.2567 > 40.699 > 10595046 47 18341610374733750957 10693767 8 17418098655263129046 10835480 77 18337105675558336365 10906281 52 18115043947056024785 11719270 70 18341325618070184658 12166972 35 12396302560401296991 12236239 1 16515682269003967777 12516196 113 8935005862954840812 12633257 1 16732702796052016734 12730499 353 18413393133397839091 12788726 201 16916790626672080273 12977781 61 17677918797625455530 13150687 139 17988652895779733358 13257819 101 18040705961643461260 13540713 5 17558283024317376115 13668630 136 16343698859838255453 13673619 4 11095884869426350251 13685833 64 9223232944613370452 13782708 43 10159688097860831877 13968360 50 18413671292823723822 14118638 360 18343018853624593217 14251764 30 10375877368037423908 14341114 176 8790877489218596975 14420673 8 10231758894670393341 15021287 119 11602825730957391115 15131766 46 17244998374312596300 15475509 35 12463291341500371764 15537594 2 17632853123422295511 15849732 13 18260550061313791020 15961568 22 18040998419068546789 17980427 23 17458630072176754910 18335252 98 18334863831895340851 18608769 82 18262524805682753843 18681886 176 18339357590993357848 20197701 30 18342462569133426342 20554085 129 18201706376311316162 20567600 254 18272370893263975886 20645477 70 18200594683845421823 21344244 181 16702036287356683942 21403212 168 18409443684016525242 21521239 73 16486986076913681988 22122407 14 17168721832976588956 22393880 68 17774712169055993031 23522609 53 12174790661403148779 23559900 14 18188781526173327183 23569914 152 16407330612362135413 24771750 20 17899428751283811733 2838139 119 18260545675244898372 3004659 81 18264486191864623131 3103668 31 17912073160451390295 3411729 13 18260544503172650226 3472631 163 17458350761990070509 4072396 5 18336256891061728216 57634706 306 18057589057626453528 59755656 215 18412260636426595409 59755656 520 18271801372016276382 8863177 126 10663519531343750141 > 510.26 18.53 2.71 1.26 5.86 2.79 -0.1 -14.2 -3.08 -1.51 -0.74 -0.65 0.12 1.14 > 1113.195 > 278.2 > 2 5 10 $$$$