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12596602 18 18261397728743434019 12616971 3 18410849941169364335 12633257 1 17096072710572837264 12788726 201 17703519796042824913 13167372 99 18337674092715033553 13533116 47 17676770851397715627 13583140 156 15719656753814954563 13631057 29 18120931978221282215 13675066 3 16298384664814300031 13760787 5 18409724045863320775 14251764 75 17753626924865465812 14528608 73 18272649090648091140 15342168 16 18115317781259152684 1601671 61 17561084700272643633 17844677 252 18041841705963570509 1813 80 18124036724723488398 18186145 218 17894630344367337970 18785283 64 16589449672242474325 19377110 9 18338799017716872179 20157964 124 18334012766243895619 20511986 3 18271791437081680293 20645477 56 17167858686146252607 20645477 70 18187362112855132954 20715895 44 17908701731403881353 21033648 144 18188200026377032604 21033648 29 16732969938601606597 22079108 93 17822300097800704923 23557571 272 16200434697133819707 23559900 14 18335137579656531226 268830 7 18261106348997300561 300161 21 18201715150359762817 3004659 81 17845939524509592982 312425 54 17022913315927130209 3472631 163 17917433158923402477 34797466 226 15913044382394473769 4340502 62 17895205385260236211 474 4 18187926231018046428 5104073 3 18114739442786115266 542803 24 18342174470741898287 543358 83 18412826884830257088 543368 44 18271522117194811149 57724786 102 17677061255859731428 633830 44 18412265021155980558 8272917 22 18408325458620206430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.87 13.27 1.85 1.17 9.83 0.11 0.14 5.27 -1.45 -2.06 0.08 0.74 -0.07 -2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 866.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 96 85 235 157 82 278 120 265 288 17 185 252 172 271 250 186 240 244 129 184 176 61 224 234 200 116 20 236 221 194 80 251 50 94 199 230 191 195 263 214 131 205 88 145 64 164 272 256 29 134 16 98 262 259 255 48 169 287 87 295 23 99 41 242 239 44 222 125 248 238 246 35 132 30 211 38 81 141 202 296 166 196 36 209 10 24 225 201 291 78 66 90 228 227 264 46 60 52 140 65 274 162 128 232 241 276 15 216 223 249 74 148 289 160 77 6 282 226 62 100 104 73 49 158 127 9 207 297 79 298 165 260 254 7 151 270 37 149 155 67 267 27 91 139 70 115 258 117 286 144 245 183 121 18 293 210 86 26 168 299 71 43 266 89 110 152 247 119 5 179 292 275 277 229 281 42 280 58 285 143 39 21 135 206 294 257 53 243 269 212 219 25 8 109 108 273 133 59 153 101 231 233 220 76 1 47 268 284 146 126 32 147 189 180 177 193 56 218 171 114 130 68 261 33 150 217 188 203 112 163 290 34 11 122 102 45 40 137 283 208 204 167 57 22 83 175 197 19 54 136 142 279 173 253 105 138 92 181 213 103 123 93 12 3 124 156 31 215 154 113 178 97 84 95 106 187 72 55 182 63 190 159 107 69 28 118 174 198 161 75 4 51 237 170 14 111 13 192 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 32 0.15 4 -0.15 5 0.32 7 -0.3 8 -0.15 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 6 7 8 rings 6 12 15 16 17 18 19 rings 6 4 6 10 11 13 14 rings 20 0 0 0 0 0 0 0 1 2