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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 18193584326793293908 11578080 2 17604425190151246381 11763715 3 17558799872683114647 12107698 1 17846230954840623068 12156800 1 17774725243168355922 12422481 6 17678429022591257722 12788726 201 18127979808904941776 133893 2 17677350324121745351 14020679 6 17043173234633206499 14415361 192 18342172259282933305 14747282 125 17343480474653445042 15001296 14 18341050821450660040 15721738 202 18408606933602081915 19311894 1 18055942955453756852 19315092 285 18261384547278130091 3493558 16 18409440393117048362 35225 105 17684124586832324532 474144 1 18335138670076408216 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.68 11.11 5.23 3.31 6.76 1.46 -1.14 -0.39 1.46 -1.03 -2.57 -3.5 -0.17 -3.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1757.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.8 Conformer RMSD 7 2011.06.29 1.2 Diverse Conformer ID List 6 2012.02.08 74 120 80 97 2 239 60 26 257 227 255 242 54 204 93 241 1 224 184 109 256 233 259 170 155 76 177 53 25 222 206 59 179 123 230 68 62 71 247 92 147 160 258 77 105 131 236 27 185 181 20 49 202 133 253 200 234 205 172 58 139 135 198 192 3 113 199 4 129 221 34 19 226 186 16 164 188 82 57 103 278 17 196 180 237 148 250 90 157 264 61 146 275 99 55 94 137 229 216 194 66 29 265 174 127 254 42 228 81 136 189 112 104 270 108 213 13 18 48 8 272 65 187 101 266 149 167 106 32 165 100 156 235 176 134 86 153 50 215 273 35 125 79 169 41 141 183 33 261 158 45 10 124 209 262 107 212 225 144 263 56 110 44 64 85 190 72 244 175 210 151 220 132 121 150 140 43 11 276 69 128 214 219 260 211 14 126 63 269 130 7 173 208 154 51 12 152 23 46 78 238 201 21 248 88 116 73 115 168 98 232 240 163 143 22 191 195 75 246 161 84 47 249 162 223 277 274 24 95 231 268 30 245 9 279 67 217 118 271 15 159 207 52 166 280 6 178 38 87 197 252 119 36 31 5 111 251 218 142 96 145 91 203 193 171 28 138 114 243 83 89 70 37 102 40 117 122 267 39 182 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.18 10 -0.52 11 -0.7 12 -0.82 13 0.53 14 -0.04 15 -0.12 16 0.55 17 0.51 18 -0.14 19 0.14 2 -0.34 20 -0.14 21 0.51 22 0.71 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.08 39 1.16 4 -0.34 40 0.28 41 0.28 42 0.28 43 0.28 5 -0.43 50 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.36 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 12 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 10 11 12 16 cation 6 10 11 13 14 15 16 rings 6 18 23 24 28 29 35 rings 6 20 26 27 30 31 32 rings 6 25 33 34 36 37 38 rings 43 1 0 1 0 0 0 0 1 2