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3.2952 0.4111 1.8815 2.1876 0.7486 -0.1338 -0.66 2.8838 3.2753 2.2404 1.2581 -0.6432 0.7916 -0.2716 1.5824 -2.332 -1.8276 -3.2032 1.1338 -2.6278 -2.2724 -0.014 -0.4602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0038C9AC00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.4849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13045939101567936193 10049733 35 18338243674994375982 10369192 42 14779267505536013899 10483366 6 18411699855167914712 10670039 82 18409440380933570861 10674148 151 18040150717616132192 10794284 68 7924754826842064456 10842051 180 12535340221202655648 11088757 655 9583226254793957917 11135609 201 8790594863913123310 11200772 48 18413110563009503523 11211813 163 18341332193316597729 11475781 23 18339354262636309592 11607047 74 11662299242565368123 11724838 91 12463569583136698120 1200032 147 18262239907379569185 12144600 37 10809608291763773976 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0.14 0.42 -0.05 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1320.305 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 114 43 121 169 52 113 12 176 182 157 103 111 122 200 185 201 193 141 153 165 224 146 219 92 195 32 190 226 22 196 187 35 13 61 181 160 19 119 91 142 109 82 231 158 186 93 42 199 31 227 130 206 194 98 112 63 101 179 149 132 215 18 198 77 120 147 230 148 25 188 152 80 140 115 59 124 86 8 126 28 164 135 166 79 74 118 204 144 173 41 85 57 106 26 133 9 64 161 40 177 228 209 4 110 45 51 136 134 65 220 189 100 54 70 218 174 151 131 170 30 44 205 216 88 217 1 58 221 89 7 129 225 48 197 212 159 29 68 76 38 33 75 21 125 167 99 127 87 214 108 102 72 55 71 23 116 27 117 78 162 145 37 20 213 46 56 128 50 203 154 168 172 60 95 155 143 139 107 62 36 202 2 73 163 81 3 49 208 138 156 39 175 69 67 90 66 211 10 180 47 84 104 83 207 105 34 223 229 11 178 24 171 97 222 150 183 184 210 192 53 14 96 15 16 191 123 137 17 6 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.36 10 0.91 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 17 0.41 18 0.34 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 0.08 24 0.12 25 0.08 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.13 31 -0.15 32 0.56 4 -0.36 48 0.15 49 0.15 5 -0.52 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.52 7 -0.81 8 -0.81 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 3 4 25 27 32 rings 6 1 9 18 20 23 24 rings 6 19 21 22 25 26 27 rings 6 23 24 28 29 30 31 rings 6 7 8 11 12 13 14 rings 32 1 0 1 0 0 0 0 1 2