5312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 8 8 8 9 11 11 11 7 10 21 9 10 6 7 12 13 10 14 15 8 9 16 17 11 18 19 20 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 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 0.584 -4.1536 2.439 -2.9883 -0.5439 -1.8322 0.6511 1.9638 2.7946 -3.0185 4.104 -0.6815 -0.3006 -2.0626 -1.7054 2.5453 1.7603 4.6089 4.7443 3.9191 -4.9268 -1.992 -0.1983 0.4882 1.5391 0.0881 -0.5416 -0.853 -0.3027 0.399 0.3927 0.9805 0.3976 0.98 -1.4446 -0.8242 -1.1377 0.3931 1.4686 0.1819 1.7228 0.4026 -0.112 -0.4808 -1.3631 0.4021 0.4016 -0.1212 0.3489 0.8613 -0.1888 -0.0233 0.2752 1.4441 -0.1867 0.4558 -1.1725 1.2672 1.6816 -0.5631 0.6577 1.0556 -0.4235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000014C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.7085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 111 18259990370232842021 10219947 1 17458343026685262046 114248 4 16343702170566820320 12162725 195 18040715840184454913 12346645 44 18411135822734729721 12932764 1 17274808135251706547 14325111 11 18411136935252715058 14390081 3 18412545396820971033 14897335 6 18335416880915260802 15775835 57 18334573568518581088 170605 34 18333449820116183778 18186145 218 17917445223807751008 20281407 28 11527951135998688290 20671657 53 13614251390562293648 21293036 1 17704353294391142409 21499 59 18408316709286378495 21524375 3 18333447668553794218 22169311 14 13551190000146032877 22485316 2 9655579599767840992 23402539 116 18131624604484014444 23552423 10 18123750851283060811 3248919 1 18260827056043376475 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 202.9 7.15 1.3 0.86 1.56 0.28 -0.11 -2.91 -0.53 0.05 0.05 -0.41 -0.06 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 385.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 124.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 171 268 296 175 197 121 128 266 259 5 30 41 144 70 62 126 264 6 49 273 31 289 279 138 216 92 228 270 125 82 290 169 13 163 292 213 262 141 274 51 291 3 86 269 185 252 118 207 57 249 2 32 19 241 115 245 196 10 229 157 143 204 18 293 89 67 14 74 235 288 140 227 136 247 148 239 272 71 145 120 180 219 251 260 100 200 97 217 42 162 281 256 287 54 61 116 177 93 282 170 22 294 28 210 110 248 45 193 95 113 202 55 295 111 46 156 165 212 267 230 240 280 53 149 158 258 85 205 50 214 44 40 278 137 66 222 107 142 246 29 257 233 167 96 101 132 236 38 178 159 90 276 134 33 64 109 223 39 176 190 58 20 182 242 16 244 172 254 186 146 215 203 155 21 168 188 286 129 179 263 152 127 11 78 81 94 133 237 285 114 60 238 91 184 104 135 231 271 87 164 105 69 99 65 12 103 160 218 117 189 187 80 221 243 232 297 24 201 181 27 151 17 35 161 139 112 226 173 108 255 234 225 119 75 15 174 209 147 153 166 253 63 34 52 198 199 47 77 25 56 220 275 26 194 102 250 9 265 150 37 206 192 154 283 208 183 59 130 73 277 211 261 72 23 43 48 79 106 191 284 224 36 83 7 98 68 123 8 88 76 195 131 4 84 122 124 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.57 10 0.66 11 0.06 2 -0.65 21 0.5 3 -0.57 4 -0.57 5 0.06 6 0.06 7 0.45 8 0.12 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 anion 3 2 4 10 anion 11 0 0 0 0 0 0 0 1 8