51880867 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 8 7 7 7 7 7 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 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 13 13 14 15 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 27 13 21 16 21 12 10 12 31 6 7 9 19 8 19 12 15 28 11 29 30 14 17 14 16 32 33 34 35 18 18 36 37 20 22 23 38 39 25 40 26 41 25 26 27 42 43 44 45 46 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 5 15 12 28 2 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 -1.4142 -1.1646 3.8647 3.0778 1.5398 0.6103 1.0886 -0.2275 3.0169 3.3128 2.1392 3.3749 -0.1477 0.9074 3.4298 -0.0052 2.2847 1.2002 -0.4809 -1.8066 -2.0528 -2.8957 -2.0087 -4.3884 -4.1865 -3.2995 -5.7686 3.5302 4.2113 3.5301 2.6722 0.7771 3.2003 4.5041 2.8972 3.2442 1.308 -2.4474 -2.8887 -2.77 -1.1837 -5.0268 -3.4439 -6.0179 -5.8608 -6.5068 -2.6514 -4.2205 0.4351 0.1684 2.5622 1.724 3.5705 3.4002 2.3814 -1.2478 -2.0559 0.9019 -2.669 -1.8985 3.1786 -3.565 -2.9713 -3.7397 2.2897 1.7847 -3.6372 2.4345 0.6443 0.8037 1.944 0.1539 0.2792 2.7753 -1.5023 -1.4617 0.6448 -1.1992 4.2418 3.0813 2.8293 -3.0918 -4.4463 -4.4364 -3.1623 3.3249 0.1116 2.4577 -0.7372 -0.4449 -0.2114 1.0881 -1.2068 0.6051 1.3313 -0.8383 -0.1399 0.3402 -0.899 -0.9311 0.1591 -0.9566 -0.513 0.3051 -0.7091 -1.1528 1.3988 0.3257 0.5442 0.9739 -0.1819 0.0192 -0.3697 -0.5619 0.7966 0.412 -0.3655 0.9931 0.6216 -0.7272 -0.3827 -2.0093 -1.6387 -1.9719 1.2712 1.5869 2.2905 1.0411 1.7889 -1.0076 0.1566 -1.173 1.2631 -0.8249 1.5984 -0.1604 1.5966 0.5992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317A3A300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10316853 100 18339631279236097299 104564 63 17687177591731841764 1100329 8 18410012156696580318 114674 6 18338514248188775200 11513181 2 17824252709765861830 12038231 1 18411134701827627007 12422481 6 17978196428546583123 12553582 1 17328009383576677805 12788726 201 17399506828085616445 13122387 1 18410293596854376367 13140716 1 18336835169695646736 13402501 40 18339635762812604700 1361 2 18411981343625424697 138480 1 17906172106791530107 14117953 113 17542227204537093903 14866123 147 18339659914321578562 15338160 23 17540848013530475376 16728300 4 17413051020729066290 17138139 8 17462599142313751853 19591789 44 18410852187647964471 19930381 70 18196370540533336825 20764821 26 18196646303203719423 20905425 154 17835515299431578174 21197605 99 18190456061546007471 23558518 356 18121783820158410127 23559900 14 17838899587373715653 3052486 1 18196082258117845308 3298306 158 18340769338184863933 338550 245 18195802969263618471 445580 102 17763743586906768239 463206 1 18334296427548909661 5309563 4 18267016352967214053 6433294 58 17835239326292409157 653340 110 17758124695889321208 7226269 152 15816783896310171956 9709674 26 17042041837189707191 9896288 288 17036422225182146362 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 7.82 6.36 1.14 8.15 2.67 0.06 -2.67 1.51 -3.15 0.18 -0.41 -0.02 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.9 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 193 85 243 209 262 192 222 63 230 251 121 9 18 26 238 161 77 183 54 173 16 137 185 35 258 216 17 78 96 49 25 208 260 123 105 250 97 144 176 55 254 5 174 20 3 122 264 57 33 115 159 82 261 188 170 167 248 224 219 2 142 88 197 10 247 109 48 237 68 119 198 32 4 169 103 70 136 81 21 120 134 246 132 147 228 182 42 234 112 111 214 191 40 270 141 268 13 14 125 22 27 218 50 46 256 231 180 29 229 51 133 66 79 62 189 124 217 212 110 150 98 67 181 28 140 11 240 24 263 171 253 64 178 73 266 269 220 37 255 52 232 249 12 104 60 149 107 179 129 143 41 94 99 168 106 177 39 271 31 213 267 30 203 101 201 76 195 164 160 130 186 172 38 131 86 175 145 200 36 135 92 241 71 235 239 207 83 211 223 23 34 194 118 158 100 59 91 227 252 242 128 69 95 204 90 236 89 184 15 225 155 74 47 215 45 117 154 19 87 233 7 152 75 257 114 80 259 53 6 187 162 44 65 221 138 245 165 244 163 139 190 156 153 61 272 226 166 102 196 199 8 202 108 127 146 210 113 43 84 148 265 116 205 126 93 151 56 58 157 72 206 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.36 10 0.44 11 -0.14 12 0.57 13 0.08 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.46 2 -0.36 20 0.05 21 0.56 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.57 31 0.37 32 0.15 36 0.15 37 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.32 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 19 cation 5 1 2 13 16 21 rings 5 5 6 7 8 19 rings 6 11 13 14 16 17 18 rings 6 20 22 23 24 25 26 rings 27 1 1 0 0 0 0 0 1 2