51880868 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 12 15 28 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 1.1484 1.0678 -3.8283 -3.0597 -1.4712 -0.5548 -1.0051 0.3079 -2.9508 -3.3315 -2.1765 -3.3321 -0.0144 -1.0581 -3.3456 -0.0604 -2.2236 -1.1528 0.5445 1.8623 1.8293 2.0302 2.9769 4.4272 3.3126 4.2594 5.7983 -3.4588 -3.5676 -4.2318 -2.644 -1.006 -4.421 -3.098 -2.8168 -3.0945 -1.1849 2.7783 2.0429 1.182 2.8744 3.4303 5.1203 6.1756 6.4907 5.8 -3.1868 -4.2416 0.5818 0.2286 2.6191 1.784 3.5917 3.3985 2.4717 -1.1842 -2.0082 1.0042 -2.9282 -2.159 3.3201 -3.5305 -2.6238 -3.3972 2.3121 1.793 -4.0192 0.4822 2.5983 0.7824 -0.0232 2.093 0.2416 2.8431 -1.4218 -1.4057 0.6687 -1.6894 3.2485 4.374 2.9935 -2.5026 -3.8731 -3.5408 -4.9887 -0.1717 3.6245 -1.0471 2.7298 -0.2229 1.0345 -0.5071 -1.4363 0.7289 1.347 -0.8168 -0.1986 0.3109 -0.9941 -1.0221 0.1063 -0.8903 -0.4273 0.3048 -0.7782 -1.2506 1.3176 0.4581 0.8359 1.2905 -0.2333 -0.0157 -0.4752 0.4308 -0.2493 0.4107 0.6441 -0.036 0.6382 -0.7927 -1.934 -0.3053 -1.6326 -2.2271 1.5116 1.1516 2.2201 1.4754 2.264 -0.207 -0.9397 0.6178 -0.5937 0.9891 -0.2222 -0.2782 0.9408 1.4377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317A3A400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.7476 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 11014199 57 17329428346873105762 11513181 2 17968382341843270198 12038231 1 18267025131621709334 12553582 1 17545039299576424662 12788726 201 18189892007173886013 13122387 1 18410293588243342774 13140716 1 18192706753157435969 138480 1 17545601617942819554 14081887 123 17756443559969824984 14251757 5 18052241905099539540 14279260 333 17917160399590214594 14363568 33 17617083046534418993 14647877 51 18119810468118902862 14725015 67 18266468594339544523 14866123 147 18411144653952836138 16120349 306 18337684091124235288 16719943 64 18411707560750635114 20764821 26 17619921989989492694 21344244 246 18266757925417939229 22113638 7 18050018696313580719 238918 7 18259702290229757926 3027735 51 18335994107640355509 338550 245 18340766048635443774 5265222 85 18339347605199961580 532947 4 18122627416645352037 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 7.79 6.61 1.17 9.26 2.56 -0.02 -2.62 -1.67 -3.13 0.03 -0.64 0.24 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.002 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.1 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 204 139 79 212 274 143 51 184 185 266 146 268 11 93 244 26 168 21 47 127 8 157 242 117 227 277 234 190 3 116 145 112 180 9 216 256 236 54 225 89 97 4 262 182 264 5 76 205 165 241 27 159 152 162 75 78 132 105 134 243 87 147 2 222 16 17 186 273 108 149 14 124 136 33 48 215 46 119 121 228 267 64 207 125 226 158 219 66 23 120 103 232 160 270 86 42 61 18 137 10 188 31 126 90 239 201 41 202 144 91 213 148 263 238 15 88 118 56 101 193 107 179 254 142 55 52 235 275 240 196 257 172 100 92 250 272 122 153 113 169 197 43 35 96 81 187 53 174 19 156 32 217 194 72 73 181 57 109 161 110 98 208 209 13 224 233 38 166 260 123 28 248 94 218 154 45 198 164 95 230 130 199 251 261 203 44 12 65 30 58 24 69 80 271 195 155 135 70 237 36 63 133 176 25 259 269 220 106 252 177 34 68 22 210 37 20 82 206 247 49 211 249 39 104 255 200 189 60 6 131 192 59 245 84 114 231 178 183 102 62 265 246 141 151 129 67 253 171 85 175 7 74 167 50 276 40 229 77 99 223 170 221 71 83 128 140 214 150 111 29 258 173 138 163 191 115 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