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-0.6772 -0.926 -0.3099 1.5432 -0.4902 -0.6158 -1.0819 -1.0276 -1.5021 -1.0477 -2.3981 -2.2958 -0.2874 1.2476 1.4021 0.8327 -0.9463 -2.4554 0.9767 1.0983 1.2839 -0.4485 -0.9209 -0.0568 0.4039 1.7676 -1.2852 -1.6888 0.8771 2.1178 2.2586 -0.8354 -1.2742 0.4048 -0.5178 -1.4156 -1.2742 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A422E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.0762 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18265341616733540582 10653451 467 18052512642353048784 10815517 723 18200889369930363305 10871710 139 18267030453202136443 10940486 97 17845079856345181511 1100329 8 18337400446967253171 12293681 160 18114179757134828970 12788726 201 18339074878765190650 13590594 115 18410862057567505681 14068700 675 18202560674960031769 14294032 229 18196376905970398888 144659 178 18267586990622393264 15198563 99 18340210678682498892 15210252 30 18260824942914172518 15439362 3 18121778589374111925 15444296 9 17701833076470885790 15775530 1 17467360353742374130 16087824 20 18337958887791024157 16988056 13 18196076961959192517 16992727 255 18187363194801419573 18681886 176 18271795878611140451 19311894 1 18412549829333520923 20771845 165 16390442710796743036 21285901 2 17774445975473215030 23536364 44 18336539430620791797 23559900 14 18127398167823469387 23929065 36 18267846317259146426 24771293 8 18199459025915308016 24771750 20 17758970598345770814 4353968 344 18267869385819260598 463206 1 18336274538497057508 5047190 48 17691409616350931209 50677037 204 18341619226218652640 57527452 28 16343990229633834567 9982175 49 18264513739774829689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 11.62 7.48 1.37 2.59 12 0.09 -9.4 -6.83 -2.33 1.03 -0.66 -0.13 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1217.632 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 50 57 82 113 144 115 171 48 107 75 204 139 123 137 118 84 111 197 189 124 180 176 183 170 56 165 164 168 31 158 28 206 98 120 198 122 134 159 110 148 97 145 172 154 39 129 60 200 88 94 196 178 188 136 126 173 27 69 152 74 119 193 61 34 96 163 35 142 182 192 114 130 95 128 160 92 146 202 157 100 65 117 71 201 58 147 149 68 190 127 184 161 143 203 80 30 186 67 44 140 102 141 72 187 38 63 199 103 166 64 116 121 2 73 156 125 185 55 167 174 105 169 150 179 135 79 131 191 195 76 46 109 33 81 42 162 59 108 138 41 177 49 87 32 62 51 89 104 194 85 175 77 155 37 112 6 29 11 86 4 181 54 99 205 36 132 106 66 70 13 133 24 15 101 5 153 151 78 16 90 52 93 45 26 3 22 19 53 47 21 43 91 83 25 7 40 8 18 20 14 10 23 9 12 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.56 10 0.27 12 0.28 13 0.28 14 0.3 15 0.62 16 0.12 17 0.09 18 -0.14 19 -0.11 2 -0.57 20 -0.14 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.14 27 0.14 28 -0.15 29 -0.15 3 -0.28 30 -0.01 4 -0.57 45 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 -0.54 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 5 3 25 28 29 30 rings 6 1 5 9 10 12 13 rings 6 17 18 20 22 23 24 rings 30 0 0 0 1 1 0 0 1 4