110680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 46 18 4 5 10 19 6 20 21 9 22 23 7 24 25 8 26 27 11 28 29 13 30 31 13 32 12 33 34 14 35 36 37 15 38 39 16 40 41 17 42 43 18 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 10 19 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -9.099 -8.0264 5.9978 4.704 6.2188 3.4464 2.1164 0.8919 7.7241 7.2224 -0.4059 -1.6292 8.1644 -2.9563 -4.1812 -5.4784 -6.7187 -7.9912 6.0013 4.6993 4.6519 5.8516 5.6928 3.4323 3.5035 2.1018 2.0596 0.9524 0.89 8.2233 7.9334 7.3482 -0.4782 -0.3934 -1.6422 -1.5419 9.1415 -3.0371 -2.949 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2012.11.26 10066227 49 18130510730021962118 10299344 5 17561082509786562206 11315181 36 18413112775566150417 11638347 137 12247687054628292420 12091667 2 18113336423811503451 13885169 127 18413389809272662305 14123256 10 16443062798653884046 14251764 18 16702305641576682643 14251764 46 18410575093253020010 14428016 248 15068627067413413519 14617042 71 11530781309906842558 15510794 2 18259988189017463434 155225 1 12973894724110002542 15690457 1 16774076267459163662 18006028 8 17561083609409180977 20621476 8 18333730212935014071 21095086 128 18131630097747199143 21095123 145 15213312928522006025 21150785 3 15213018254087232318 21315763 28 17989207057855630633 22224240 67 11024107646331996276 232437 2 18060419136737935439 23521765 1 18342175574643400001 246663 6 18272373074511367211 249057 3 17022906782738228415 28498 318 18343021077620846798 33532 11 18202563960757953086 33684 2 18187081758590053792 4325135 7 15502093050837438926 5283156 175 17775851211414860328 5758199 1 15285356215227428721 59682541 35 10087634905573207543 67123 10 18412263956035193545 8209 1 18410293618281610128 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.69 32.98 1.02 0.74 26.71 0.1 -0.02 3.44 -5.11 -1.02 -0.09 -0.04 0 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 686.513 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 19 309 6 304 124 158 310 8 327 33 22 2 271 301 175 36 34 9 279 122 74 225 247 144 155 45 282 280 189 176 66 143 101 305 267 13 10 129 240 299 215 198 98 109 32 303 65 11 214 15 266 274 80 324 293 70 29 119 195 283 138 153 184 50 297 317 82 5 44 48 316 118 276 105 325 287 61 12 252 285 83 172 7 165 4 26 183 218 43 140 200 38 52 235 110 157 78 315 191 42 87 243 126 95 232 46 123 137 31 88 328 59 239 177 181 265 330 139 190 115 100 319 284 86 27 241 108 208 257 193 23 17 133 311 92 89 16 3 120 128 185 114 20 167 251 134 24 270 302 18 131 147 148 149 28 132 179 306 75 313 201 288 57 236 145 54 174 268 150 104 275 76 53 289 56 331 60 230 37 199 63 69 263 154 255 187 204 290 228 130 113 51 58 237 40 320 207 322 291 212 308 67 159 213 99 102 146 300 262 203 321 296 73 55 72 96 77 229 93 182 152 30 286 79 292 231 14 329 295 269 84 35 246 238 68 169 173 62 106 91 41 188 116 161 250 216 166 164 260 220 81 326 112 196 107 125 224 261 222 197 170 219 202 205 25 47 142 127 253 245 39 294 233 156 162 248 85 221 180 71 103 178 318 210 249 211 264 171 111 194 121 97 273 117 90 141 307 223 258 49 163 298 206 209 64 323 227 272 314 277 135 168 136 151 281 256 217 312 226 234 186 244 259 160 192 278 242 94 254 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.65 10 -0.29 13 -0.29 17 0.06 18 0.66 2 -0.57 3 0.14 32 0.15 37 0.15 46 0.5 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 3 1 2 18 anion 5 3 5 9 10 13 rings 18 1 0 1 0 0 0 0 1 1