98310 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 35 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 13 32 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 1 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 1 1 1 1 1 11 1 9 13 28 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 -4.7607 -3.4052 -4.2004 1.7588 0.542 3.0896 -0.783 4.3075 -1.998 5.6408 -3.3238 6.8147 -3.6824 1.7706 1.6571 0.5006 0.6705 3.1888 3.08 -0.741 -0.9026 4.3029 4.2148 -2.0479 -1.8299 5.7446 5.6629 -3.357 7.7582 6.755 6.8371 -3.6561 1.7054 -1.919 -0.998 -0.1356 0.7478 0.5229 0.1269 -0.358 1.0135 0.307 0.4557 -0.6048 -0.8638 -0.3815 -1.0835 0.9497 1.7161 1.4686 0.7739 -0.067 -0.8441 -0.6242 -1.2965 1.1663 2.0044 1.243 0.5618 0.3768 -0.1118 -1.5383 -0.8521 -2.7726 -0.0482 -0.6895 1.2219 -0.1687 0.13 0.2058 -0.3207 -0.0917 -0.0176 0.2536 -0.5256 -0.0702 0.1207 -1.2378 0.3737 1.2074 -0.3693 -0.3411 1.2736 -1.3995 0.1741 -1.1561 0.4689 1.0691 -0.4594 -0.307 1.3193 -1.6161 0.1841 0.4985 -1.1363 -0.2763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001800600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.1313 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18411417328050595833 11287383 113 18412543237090809032 11315181 36 18409729573502197757 12091667 2 17632572739087884620 13167823 11 18259981561655909714 13288520 33 18259705614296567693 14123238 8 17240482507724863924 1420 363 18342742914565100654 14251718 22 17967534584497751312 14251731 8 18342737412342677380 15242439 84 18130782343600357632 17093844 174 18341324535416373984 17834072 33 18334297600127884956 17834076 25 16805325470268276492 17844677 252 18342742935697604576 20279233 1 17988929959566353317 20645477 56 18334853867049215005 20645477 70 17131271225387510853 20828058 44 18410573985156894876 220451 1 17530965753042133450 22485316 2 18409727339907856462 23035841 295 18187645778201399880 23402539 116 17603584119168792764 23557571 272 18339361842884464900 23559900 14 18271516559486089936 23590187 156 8790879675277783812 26918003 58 17989204837141026600 300161 21 18040708139144595336 4214541 1 18411417306291169620 42788 4 18411417302565771604 49783359 22 18272929444849457662 57483677 66 18335136471665335530 7062679 117 17676491665780829194 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 261.74 15.49 1.42 0.77 20.57 0.24 -0.07 0.79 -0.73 -2.43 0.05 -0.49 0.12 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 465.667 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 51 169 190 12 250 230 48 127 65 269 15 268 272 31 50 249 204 87 280 205 39 200 254 118 76 227 131 288 11 240 219 176 57 25 215 141 173 97 23 229 275 26 213 81 138 79 32 103 273 21 152 228 146 245 203 60 184 41 54 16 181 154 263 53 28 214 242 100 201 35 284 164 4 47 67 260 92 55 99 37 69 265 186 126 223 8 155 252 271 78 159 147 285 139 231 216 71 225 29 226 134 45 157 234 36 115 46 193 235 116 279 281 256 133 113 220 196 278 180 93 43 59 130 121 94 277 246 64 206 3 218 34 153 255 149 274 19 239 109 89 251 195 42 95 142 178 72 270 6 156 183 243 123 62 191 151 212 14 2 49 24 259 27 161 74 10 107 207 85 286 114 236 261 88 262 282 208 187 5 119 38 177 124 287 110 194 258 9 222 120 111 244 86 22 257 58 140 61 209 283 108 166 247 162 144 56 238 202 30 98 197 137 175 75 44 168 253 143 267 104 96 145 129 125 148 188 73 7 221 80 132 248 17 20 68 167 150 105 112 122 276 18 241 136 102 90 117 199 52 232 84 266 91 224 77 182 217 210 63 160 158 83 174 237 171 70 264 106 128 192 33 135 165 172 66 233 198 82 170 101 211 189 179 40 163 185 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.23 11 0.29 13 0.66 2 -0.65 3 -0.57 32 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 13 anion 13 1 0 1 0 0 0 0 1 1