3327 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 8 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 14 42 4 6 17 18 5 7 19 20 7 9 8 21 22 10 23 24 25 12 13 26 27 28 11 29 15 16 30 31 32 14 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 9 7 3 25 3 1 8 5 12 13 14 33 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 33 34 35 36 37 38 39 40 41 42 3.3039 -1.3102 1.1791 -0.4788 2.5974 -2.7957 0.2875 3.2116 -0.5034 -3.5049 -4.1244 3.3882 3.5697 4.1566 -4.8164 -4.1601 -1.2111 -0.8922 1.1929 0.7706 3.2314 2.5794 -3.2824 -2.9185 0.2848 0.3325 -0.4482 -1.431 -3.4986 4.2906 3.5021 2.5173 3.4221 5.1434 4.2637 -5.8711 -4.7729 -4.3439 -3.8145 -5.1866 -3.5294 3.2782 -2.8119 -0.4163 1.9386 0.7735 1.7948 -0.0984 0.8252 0.4556 1.9502 0.2856 -0.5181 0.1917 -0.4755 -1.8228 -0.0644 -2.0078 -1.2307 -0.7991 1.9297 2.9178 2.5959 1.9337 -0.9619 0.7129 -0.0556 2.6417 1.601 2.5184 1.3535 -0.3843 1.1339 -0.3323 -0.2402 -1.9075 -2.0594 -0.357 1.024 -0.51 -2.5239 -2.3303 -2.3629 -2.67 0.668 1.2697 -0.7463 0.8372 -0.1828 1.4906 -0.2701 -0.5272 1.7812 0.2218 -0.6632 -1.9997 0.3778 0.1044 -1.9168 -0.4446 0.5408 2.2096 -1.8431 -0.4729 -0.5821 0.9056 1.9579 2.2182 -0.912 1.6512 2.8184 1.6584 0.0067 -2.223 -2.5481 -2.4056 1.4308 0.5702 -0.9549 -1.898 -2.0282 -2.7979 -1.3475 -0.241 0.3729 1.6299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000CFF00000014 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.44 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.566 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18202007603552398747 10498660 4 14056990672508956911 10730089 88 17241044288856474055 11045977 3 12679469694091681717 11118852 30 17846498102049358518 11796584 16 17988926703997110167 12173636 292 12396588502017719753 12410352 35 18202279216888948679 12916748 109 14418424329446119785 13083527 12 15912748601150855729 13237642 15 13470684858466853383 13549 16 17749105608323126153 14026960 21 11743836937203894674 14123260 362 12035450545088995693 1420 369 17274832384484072847 14251739 40 18408884057286447574 14251757 17 17024017177449434799 15239154 128 12035722145883171591 15342816 4 18130793386087622916 1798214 20 18413668028162859775 18186145 218 16298111985841012425 200 152 18341897385174408400 20621476 91 14548433861469126183 20626108 58 17203322360174543313 20645477 70 17968106338780688904 20671657 53 18409171021315868653 21069387 34 18408328791071378681 21250096 35 18202560683301831899 21503847 285 9078849488669459674 22959321 60 13470409941778583849 23253445 4 12391509819686715327 23532345 42 16056881346657313344 23557571 272 16127549067845832161 23559900 14 18334575797723100752 23596394 208 17894627088956103779 251288 83 15841549699765940128 31174 14 13470412132665663092 312425 83 17095245847094228294 32948 21 15647049335549500026 339767 52 18342727512322305966 4990 188 17385998503246812785 5161694 15 17095527304906523187 5281201 14 16877952658505188237 573450 72 17561089085845586345 59682541 52 18188750800710443991 76465 3 18060414711950871265 960060 61 18113340816650593414 9882013 296 13901907834117673165 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 323.4 10.01 2.27 1.72 4.21 0.79 -0.31 5.61 -3.74 -1.82 0.55 0.72 -0.27 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 608.197 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 20 120 209 199 304 92 151 314 166 200 157 137 298 171 193 44 297 272 146 56 239 271 85 234 220 310 282 37 301 307 69 190 87 212 58 203 265 201 144 173 89 181 232 189 296 213 77 14 253 138 215 226 308 80 322 8 243 160 306 317 270 139 257 267 169 264 184 22 244 119 134 248 281 312 309 91 106 141 198 54 162 10 135 250 175 229 258 208 123 100 51 319 238 104 210 4 28 259 194 53 96 63 178 279 274 186 192 305 276 185 163 40 155 127 287 283 191 195 164 113 13 268 207 165 230 206 290 241 59 42 111 6 158 256 2 108 289 153 72 148 205 136 154 280 143 174 273 107 182 64 11 129 116 247 126 95 227 211 235 180 219 147 286 225 183 140 167 36 188 204 23 223 128 300 262 266 302 3 288 252 48 39 65 86 55 12 275 7 202 98 318 245 277 236 233 172 254 67 240 81 82 168 33 291 228 79 70 149 68 242 231 114 221 99 214 61 130 217 320 97 313 196 16 124 84 94 49 83 299 161 131 316 260 24 66 35 74 75 9 5 73 71 112 110 122 90 93 101 60 292 255 284 76 197 237 117 19 303 30 159 62 32 15 293 216 115 142 118 38 88 31 121 170 251 177 105 133 315 156 46 43 269 52 109 224 45 125 263 26 17 150 145 47 222 321 187 50 261 1 57 246 102 179 294 176 132 41 295 249 278 103 218 21 78 25 152 27 311 18 285 34 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 -0.29 11 -0.28 12 0.14 13 -0.29 14 0.42 15 0.14 16 0.14 2 0.14 25 0.15 29 0.15 3 0.14 33 0.15 4 -0.28 42 0.4 5 0.14 6 0.14 7 -0.29 8 -0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 9 hydrophobe 3 11 15 16 hydrophobe 4 2 4 6 10 hydrophobe 4 3 5 7 8 hydrophobe 16 0 0 0 2 0 2 0 1 1