51224009 -OEChem-04182423573D 38 39 0 1 0 0 0 0 0999 V2000 6.1257 -2.5510 -0.3988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.6540 0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -1.3750 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 1.1997 -0.6437 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.6051 -1.7861 0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 2.8845 0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 2.5304 0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 0.4791 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 1.5281 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -0.9679 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 1.7581 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 2.4173 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 1.2201 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 0.3101 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -3.1893 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 -1.3545 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 0.7994 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -1.0638 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 -0.0853 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -1.9486 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 -1.4593 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 0.4560 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 0.9471 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 0.7188 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 2.4092 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 2.1691 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 2.9498 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 3.1050 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -3.8084 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -3.4543 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 -3.3812 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4594 -1.4994 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 -0.3105 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5162 -1.9770 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 1.8664 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 -1.4828 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 0.3100 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -3.0169 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 10 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 M END > 51224009 > 0.8 > 1 109 51 152 119 95 115 125 166 68 161 113 146 94 127 18 41 183 91 57 74 8 134 130 78 165 106 19 70 13 79 73 112 32 167 150 55 27 162 118 22 182 33 163 7 179 34 110 81 63 9 172 23 62 123 97 90 49 103 76 168 56 128 44 43 126 4 65 54 117 35 181 31 156 164 155 176 102 38 45 29 173 158 61 124 71 121 177 24 133 148 137 37 59 46 157 50 120 25 72 145 6 141 69 107 66 77 143 174 53 39 89 100 160 139 170 42 16 86 171 169 10 2 87 151 40 104 178 83 21 138 5 136 28 111 93 159 85 88 84 47 92 36 58 12 3 108 147 129 75 26 52 30 154 140 15 82 132 175 149 98 80 105 116 153 180 11 135 122 14 48 64 101 142 96 20 144 60 99 67 17 114 131 > 25 1 -0.18 10 0.57 11 0.3 12 0.27 13 0.43 14 0.05 15 0.3 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.18 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 5 -0.66 6 -0.34 7 -0.34 8 0.33 9 0.45 > 6 > 4 1 3 acceptor 1 4 cation 5 2 6 7 11 13 rings 6 14 17 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030D9DC900000001 > 45.2152 > 20.297 > 10616163 171 18198624337380474078 108634 29 18261120703095177890 11045515 52 18187649046799022364 11197282 1 18412549790663101582 11796584 16 18192706753183595242 11809386 21 18040991787385307811 12107183 9 18271822211571863729 12596602 18 16128093481121304115 12760667 363 18343017792498541919 13103583 49 17703244991582639843 13402501 40 18410856581442316815 13533116 47 18129380583035294729 13740256 8 18412546505038610328 13911852 28 18196653115417957255 13955234 65 17912926381036304601 13989917 61 17472139952464535131 14251731 5 18410575114965304799 14790565 3 17547010728437266161 14866123 147 18341619153752574953 14931854 50 18114460076354113695 15196674 1 18411981351650856634 15352361 1 18411982476821693835 193927 3 17917154905620017644 20261772 1 17774999115757852494 20281475 54 18413113835906666184 20403669 9 18342745121735543223 20871999 31 18261107439803118037 21033650 10 17168422632506083252 21054139 6 18114464466696653874 21267235 1 18341338820788888582 21713013 43 18114455691149735205 221357 26 18408319999431917083 221490 88 18410574028323008088 22393880 68 18187638051523540194 22950370 63 18412550915658884472 23379529 103 18337113483212807403 23559900 14 18410845586246930809 2871803 45 18260824925412595467 3004659 81 18259983756331404770 314194 84 18131063883053987630 329604 57 18409171021727033094 3421961 26 18270399528459762785 439807 62 18261114054068818539 44062 13 18335416825164776789 46194498 28 17677329549154263349 465052 167 18201162138697193582 5104073 3 18059289869112360440 5365585 94 18261965119013271675 54583773 228 18335993013489780174 5486654 36 18411430496758007577 7062679 13 18410291432159490003 7970288 3 18413108346801545526 9709674 26 18263081183560557131 > 402.38 13.56 3.51 0.81 2.09 0.36 0.13 12.73 1.46 -1.72 -0.13 -0.36 -0.3 1.37 > 830.683 > 234.4 > 2 5 10 $$$$