4134170 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 47 48 49 50 51 52 53 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 14 14 14 15 15 17 17 18 18 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 31 22 31 16 19 9 11 34 12 16 39 10 13 14 19 40 9 10 15 17 16 19 32 33 13 23 24 18 35 36 20 37 21 38 22 25 21 41 42 28 26 43 27 44 29 45 27 46 47 30 48 30 49 50 51 52 53 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 47 48 49 50 51 52 53 -3.4741 3.9343 -1.2596 0.5339 3.645 2.681 -2.9726 2.8023 1.6051 2.9957 -0.71 3.2877 2.8221 -4.0799 3.848 3.5641 1.4533 -4.862 -1.6464 3.6959 2.4987 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-2.4305 0.5038 -1.0936 0.127 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F151A00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.4097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18271243803646079881 11069576 57 18412829083579349324 11135926 11 18337683017234977405 11991303 11 17539995170332418348 12107183 9 18053114925975468177 14114206 34 16954811639702038970 1454969 45 18409731760262848848 14675020 138 18127682949355643784 15183329 4 18342739650733321413 15250474 111 18342739654537379317 16989378 47 17915486950717672884 16989713 51 17547015126879676406 17134984 74 18125152990790923439 17138139 8 17557423485518726533 19315092 285 17703499996164319650 20028762 73 18342466958858898612 20775530 9 18125737694284505874 21133410 52 18340758304910552062 21133410 58 18263351530947638007 23559900 14 18342460343749373939 23572383 38 18340758270091273395 25222932 49 16773497954207459320 4058900 60 18117568537706839444 474144 1 18272929457750210319 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 13.84 6.28 1.71 26.12 1.86 0.23 2.98 -3.13 -10.45 -2.39 -0.2 -0.15 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1309.253 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 7 48 212 50 17 171 327 214 41 239 228 189 243 142 129 73 262 217 128 137 102 317 293 94 296 164 229 33 254 246 225 316 178 93 79 258 287 187 265 298 278 276 123 136 320 52 15 40 180 267 281 334 186 220 336 332 295 255 183 160 279 309 84 122 18 130 223 263 275 288 226 110 47 219 100 188 257 78 271 190 235 11 30 314 277 297 236 43 195 308 145 221 273 209 83 42 299 294 22 172 177 264 272 82 99 306 90 56 237 64 156 169 318 233 216 139 66 53 29 224 328 51 109 329 193 321 162 269 194 95 241 21 127 165 153 323 184 250 202 182 300 249 210 248 206 36 54 282 114 63 81 199 59 270 208 119 274 197 304 310 13 69 201 173 196 68 89 61 91 85 324 55 20 218 234 140 167 35 227 232 259 335 147 215 230 10 303 290 253 49 116 286 58 12 284 38 159 244 152 121 285 170 151 104 231 46 268 305 148 198 319 301 146 9 31 87 44 337 134 132 205 70 97 325 143 28 338 158 251 322 330 76 240 67 71 261 302 333 131 14 181 222 37 247 315 117 313 88 72 23 80 39 4 211 125 166 185 24 75 112 168 45 280 106 108 292 238 192 289 283 124 256 27 161 32 118 3 138 252 16 204 19 126 266 113 34 57 163 157 105 26 149 260 103 176 74 191 242 150 179 111 8 135 92 311 312 144 2 120 174 331 25 155 77 107 207 98 115 6 141 101 154 133 291 86 203 200 326 245 175 1 307 96 213 5 65 62 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.36 10 0.36 11 0.43 12 0.12 13 0.18 14 0.44 15 -0.15 16 0.63 17 -0.15 18 -0.14 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 34 0.4 37 0.15 38 0.15 39 0.37 4 -0.87 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 6 -0.63 7 -0.73 8 0.09 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 6 12 13 23 24 26 27 rings 6 18 22 25 28 29 30 rings 6 5 6 10 12 13 16 rings 6 8 9 15 17 20 21 rings 31 0 0 0 0 0 0 0 1 12