6409017 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 16 9 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 6 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 6 7 8 8 8 9 9 10 10 10 11 12 12 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 29 30 30 13 15 31 14 10 12 14 6 11 13 32 9 11 17 13 18 19 33 34 16 21 22 15 35 36 24 25 20 37 23 38 32 39 40 23 41 26 42 27 43 44 29 45 30 46 28 47 28 48 49 31 50 31 51 1 1 1 2 1 1 1 1 2 2 3 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 1.2712 -6.0001 2.428 3.29 -1.2281 -0.222 5.4513 -2.0148 -0.9768 4.243 -2.0938 2.8754 -0.1091 2.7672 2.6696 -3.1077 -2.919 -0.8529 3.7164 -2.7872 1.6232 3.7617 -1.7561 -2.8812 -4.311 1.2252 3.3639 2.0956 -3.8585 -5.2882 -5.0619 4.6866 4.4985 5.1958 2.5385 3.5939 -3.7362 -0.0665 3.4664 2.7833 -3.489 0.9091 4.7624 -1.6555 -1.9482 -4.5028 0.2341 4.0429 1.7853 -3.6827 -6.2253 3.0184 -3.6025 2.2942 0.215 -0.0047 0.86 -2.8674 1.4715 2.3642 -0.4206 0.3019 -0.5017 2.0086 1.5054 1.9025 -0.7115 1.7835 3.5609 -1.7328 2.9746 -0.2572 -1.3789 3.8616 -1.7579 -0.6412 -0.9454 -2.0671 -1.8503 -2.7344 -1.6178 -2.6645 -2.3662 0.2615 -0.5638 1.028 2.415 1.1191 4.2831 -2.4486 -1.5445 3.2106 0.4098 -1.5606 4.7879 -1.8266 0.1682 -0.7834 -2.7687 -2.3871 -3.5494 -1.5638 1.8957 0.0131 -0.752 -0.11 1.7716 2.0678 3.0007 0.0333 0.3393 0.8127 0.7811 -1.3018 1.3661 0.1339 1.5996 0.5817 -0.9957 -0.3863 1.3811 -1.7108 -1.7945 -1.8633 -1.4066 -0.3121 1.2834 -2.9407 -3.0095 -3.5482 -0.5043 1.0913 0.1975 2.2861 1.6301 0.2891 2.2418 1.8823 -1.264 -0.1875 0.5919 1.926 -2.5055 -1.3262 -1.4911 -1.9648 -0.8668 1.9839 -3.3546 -3.4856 -4.4399 -1.2001 1.6374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061CB3900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.5246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17127367929846494441 11135609 12 18058464127205432966 12202916 173 17624658338263837076 12293681 25 17986672562983078500 12422481 6 17918267675390232811 15484559 13 17614858738817633828 15664445 248 17972605651915445717 17809404 112 17914322486115180494 1813 80 18263937703582714029 18603816 31 17318714778681804234 19315092 285 18040711472593488298 1979834 28 17203336649109114275 20775530 9 18340491157052326597 21285901 2 18265616661885557549 21781051 124 17679881318891922081 21987440 362 16672729607977569220 23559900 14 17488203524955243559 25222932 49 18410571833916622850 25265897 201 17620473506630008083 392239 28 15194702529995849706 44062 13 18189325775817504032 57527585 103 18057047895609380561 613672 6 17987790800963819696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.33 10.64 4.79 3.16 2.82 1.6 1.11 -12.37 -4.32 3.19 0.41 -4.54 -1.71 1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1361.346 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 330 300 88 77 49 205 328 213 143 157 193 326 312 112 33 82 126 56 303 29 228 66 286 10 333 179 274 158 135 253 106 7 160 220 207 237 156 42 165 150 190 54 227 94 149 132 316 85 230 280 76 75 203 5 242 96 226 325 313 320 177 50 335 124 67 331 295 221 52 282 209 334 332 117 299 2 137 11 210 128 53 204 200 61 290 327 40 105 323 187 294 28 100 6 81 264 329 39 101 47 45 219 155 178 25 169 58 198 201 194 8 196 109 119 13 283 241 113 62 291 251 222 322 235 68 134 234 34 218 30 260 122 43 336 309 171 276 35 138 123 37 95 168 121 130 162 9 32 108 281 195 216 189 118 51 307 84 92 89 46 27 188 285 70 153 297 206 229 250 324 176 202 78 41 170 302 44 279 239 4 243 186 60 252 125 304 103 277 98 152 163 86 175 288 184 63 17 314 144 261 199 293 255 139 148 197 247 104 248 301 154 114 55 215 116 298 167 21 259 23 192 172 180 208 225 26 14 254 142 71 140 147 57 133 141 127 59 270 87 3 246 305 38 110 31 185 181 64 191 22 107 20 268 263 308 265 97 115 146 315 12 266 269 289 24 15 240 287 217 99 159 73 83 211 161 317 212 19 48 18 91 164 131 36 72 145 296 306 16 233 256 311 257 224 183 151 136 232 65 174 80 111 272 319 93 273 223 231 182 292 258 238 249 284 278 310 166 129 79 173 262 318 236 244 271 214 120 74 245 267 69 102 275 90 321 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.33 10 0.3 11 0.31 12 0.12 13 0.41 14 0.57 15 0.29 17 -0.15 18 -0.15 19 0.2 2 -0.19 20 -0.15 21 -0.15 22 -0.15 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 0.19 32 0.36 37 0.15 38 0.15 4 -0.48 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 -0.31 50 0.15 51 0.15 6 -0.31 7 -0.56 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 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 12 21 22 26 27 28 rings 6 16 24 25 29 30 31 rings 6 5 6 8 9 11 13 rings 6 8 9 17 18 20 23 rings 32 0 0 0 0 0 0 0 1 1