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0.2704 -0.8836 -0.5861 1.0895 -1.2235 0.7523 -0.4118 -0.4016 0.8751 1.1504 2.4726 1.6889 0.2486 0.738 1.9557 2.4304 1.6971 2.9806 -0.114 1.2094 -0.5873 1.1136 0.4132 -0.4196 0.9839 1.8531 0.6203 1.4896 -2.5392 -1.517 1.9918 -2.1202 -1.1908 -0.7189 1.2803 0.1915 1.9 1.146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DBCD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14836406931037628655 10369192 42 17755581894777710197 10721379 63 18269288996141460524 12166972 35 17677051231690658150 12342043 65 18040997332826266607 12422481 6 17130999668176270201 12516196 113 18410288082390876402 12522641 24 18339089276260016371 12616971 3 17775005713592133109 12788726 201 17616510888508783536 133893 2 17909793804015834764 13533116 47 18336272335927765017 13540713 4 18041543816081395165 13540713 5 17700963590733115911 13673619 4 18040720247179479959 13782708 43 18261114102168163851 13955234 65 18338233898251240881 14840074 17 17846203480715278972 14932702 115 17242202169106146706 15183329 4 16081376206835563619 1813 80 18201440233803426988 18785283 64 18339921631414440669 21033648 29 17059197143234033267 21049683 271 18260269672600173212 21304303 282 16967701107388759820 21344244 78 17846499227351434601 23522609 53 17316234396539856365 23559900 14 17603579742897584197 244849 19 17969756688623106045 24771750 20 18044383957447144668 3004659 81 16660649514204211650 3178227 256 18410578383783992747 3380486 145 17271975724642629468 3411729 13 18267869577916161512 394071 54 18131348631038507594 5104073 3 18269000959171880611 5219985 13 17617098443908785829 5385378 56 18268710700006296305 58260988 587 18117287066709344556 6086070 43 18264192640104520741 6823239 73 17458344173779484757 7495541 125 18260547822913058679 9841814 1 18411982464131763002 9962374 69 18270671074163311495 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.77 16.04 4.81 1.91 28.95 7.32 0.46 -11.91 -5.73 -10.07 -1.29 -0.48 -0.49 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 108 175 92 132 164 127 22 145 85 50 80 191 111 36 150 122 180 5 105 95 155 97 187 156 82 192 34 52 76 146 178 190 118 33 138 131 116 171 74 71 166 90 188 173 129 189 43 149 93 133 186 143 87 102 69 167 174 140 65 165 23 20 123 104 96 163 179 160 130 136 83 152 120 98 119 39 137 46 124 113 68 37 63 106 182 42 54 110 112 121 162 161 151 14 168 144 126 58 141 177 134 117 67 183 157 125 109 44 107 139 84 79 172 185 159 103 55 27 169 49 158 181 94 73 70 60 72 91 81 115 77 3 101 75 32 89 41 153 26 47 62 148 38 100 170 21 59 51 86 53 176 99 135 25 66 45 61 56 19 64 18 35 184 142 154 29 48 31 128 88 24 17 57 147 11 40 9 10 78 30 16 15 114 7 6 8 4 28 13 12 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.26 14 0.01 15 0.45 16 0.41 18 0.45 19 -0.12 2 -0.57 20 -0.14 21 -0.18 22 0.62 23 0.03 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.11 32 0.28 4 0.31 5 -0.81 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.42 7 -0.34 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 cation 1 9 donor 3 10 12 13 hydrophobe 3 4 7 14 cation 5 1 20 25 29 31 rings 5 4 6 7 8 14 rings 6 23 24 26 27 28 30 rings 6 9 19 21 22 23 24 rings 32 0 0 0 0 0 0 0 1 2