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2009.12.11 002E548100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18200318710879975598 10906281 52 17559973025973349009 10928967 22 17242173449045109714 11036077 4 18263358092855091923 11135609 201 17914603107253268656 11370993 144 18194126218025728730 11405975 8 18197502827056717458 11552529 35 18411135827030008771 11578080 2 17895753023729672269 12107183 9 17833268619387884162 12403259 118 18202560662170205136 12523318 42 18342172258849786371 12553582 1 16661226766403484134 12596602 18 18342458158280940008 12633257 1 18337684013588112952 12930653 34 18200883876604044231 13004483 165 18341612681057563327 13544653 18 18115030813251365783 13583140 156 17988069011596242682 13944108 23 10514988622740365283 13994607 96 13254795742195851699 14178342 30 18337401434857399015 14289901 80 18335146371164065072 14341114 328 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17131818898601098637 5104073 3 18411413995662448448 5924683 9 18410292497601192011 613672 6 18128548239843808031 90127 26 17417814985526065108 9981440 41 17058648448461566221 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.82 13.65 3.07 1.67 17.76 0.43 -0.47 -3.89 4.9 -4.41 1 -0.63 0.15 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 989.865 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 151 263 265 253 132 208 5 247 92 278 242 206 165 93 162 87 187 156 83 249 34 223 207 225 150 107 171 44 233 31 212 33 89 124 264 61 289 17 254 29 152 213 97 115 181 106 243 271 180 195 261 214 60 7 177 237 112 21 105 176 284 239 85 1 82 267 234 198 191 276 257 179 270 129 159 166 196 54 2 67 250 178 141 69 138 186 47 192 260 173 50 140 209 19 269 108 190 68 53 126 101 110 168 146 23 64 11 211 46 246 163 188 96 122 216 74 142 118 158 117 9 58 205 18 153 147 119 199 43 4 259 189 272 200 35 204 55 102 169 262 266 36 139 10 219 41 230 161 201 221 222 113 235 98 155 62 288 231 71 160 77 217 111 215 75 99 32 279 14 109 154 26 38 86 273 281 135 248 244 130 84 149 240 39 91 13 210 8 73 63 65 258 127 185 224 218 27 229 66 148 88 121 80 143 134 30 282 52 15 120 136 238 283 79 236 157 131 6 90 197 274 287 226 144 12 20 277 172 133 182 81 95 76 227 184 59 275 220 70 170 104 203 128 45 252 42 174 232 268 145 16 228 193 72 28 164 94 78 280 175 256 123 194 114 56 37 245 285 57 202 137 286 183 125 49 24 241 116 167 255 48 251 100 22 51 25 40 103 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 12 0.27 13 0.27 16 0.3 17 0.57 18 0.2 19 -0.14 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.18 3 -0.57 4 -0.81 48 0.15 49 0.15 5 -0.66 50 0.15 6 0.27 7 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 cation 5 4 12 13 14 15 rings 6 19 20 21 22 23 24 rings 6 6 7 8 9 10 11 rings 24 2 2 0 0 0 0 0 1 1