5113104 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 17 16 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 15 15 16 17 17 18 18 19 19 20 21 21 22 20 14 7 10 11 8 14 26 13 16 14 17 36 8 9 23 24 25 12 13 27 28 29 30 31 32 15 33 34 16 35 37 18 19 20 38 21 39 22 22 40 41 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 3 8 9 23 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 -6.3514 -1.2365 2.4651 0.5115 3.8371 -1.4837 1.9024 1.1452 2.9802 1.4204 3.1237 4.0213 2.9122 -0.7702 4.9927 4.8559 -2.7894 -3.7975 -3.021 -5.0804 -4.3039 -5.3337 1.1636 1.831 0.3704 1.0618 1.1402 0.5273 1.7919 3.4921 2.4476 4.0132 4.1088 2.1075 5.831 -0.9138 5.5869 -3.6485 -2.2253 -4.501 -6.3284 1.5223 2.7056 -2.2189 0.8574 1.5189 -0.0462 -0.8901 -0.4199 0.0804 -3.146 -2.7187 0.3881 0.6477 1.1009 1.2806 1.8135 -0.2321 0.637 -1.2781 0.454 -1.4612 -0.5951 -0.9624 -0.2919 -1.1081 1.678 -2.988 -3.109 -4.1783 -3.7387 -2.746 -2.1388 -0.0466 0.4319 1.5496 -0.8785 2.5139 1.4155 -1.9571 -2.2778 -0.7499 -0.3228 -0.6887 -0.5404 -1.3558 1.855 -0.5316 -0.3024 -1.5542 0.1485 -0.974 0.6658 -0.6947 1.3932 -0.8597 -0.2551 1.0166 -0.0086 -0.385 0.8665 0.1307 1.3823 1.0143 0.5103 -2.4009 -1.8973 -1.5917 -2.0199 -0.3393 -0.9502 0.5018 1.5287 0.9319 -1.6853 2.0876 -0.8874 -0.4154 1.4067 -1.1242 1.1603 2.0707 1.4243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004E051000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.0662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18342459283657570044 10366900 7 18272652346148970617 10498660 4 12463573946217413731 11112241 14 18129651032514647097 12596602 18 17346324838409792195 12633257 1 17775279439388129638 12788726 201 17385731248865355773 12892183 10 18343311344796584385 13533116 47 18270400469584971507 13583140 156 17988640852685899859 13911882 115 18335714844376987178 14341114 328 17458623466838754520 14429115 67 15357962431323793168 14790565 3 18048884292709491940 14863182 85 18188788213732826142 15375358 24 18334014999500412439 15880784 105 17918276454762276495 17349148 13 13190334643507593956 1813 80 16370733616991604143 18681886 176 17970366986475262244 192875 21 12035445025929595486 19784866 170 18410856585436149204 20626108 58 17096090328180304663 21033648 29 18130498704345297633 21069387 34 12829481520156910756 21315763 178 15936402364692127585 21315763 191 13406801017376057089 21503847 285 17060345136600215752 21859007 373 16879052080730436517 22224240 67 18340764961533788648 23557571 272 18113622257177920557 23559900 14 18261402087402276031 2637199 183 15841278129126212924 3004659 81 17240777185109283191 350125 39 18410292472332652142 3680242 22 17095521773242042481 394222 165 16953402357747940532 427121 178 18341333383576576174 5104073 3 18336272232727205251 6004065 56 18338508768548834517 6442390 28 18269555099873018750 7288768 16 16984590009559628312 8988823 20 18130500839101902661 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 438.54 13.12 2.81 1.41 10.64 1.27 0.24 -3.75 3.91 -1.73 -0.23 -0.74 -0.04 2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 896.211 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 256.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 202 63 283 255 108 185 139 305 228 234 242 57 111 160 217 181 236 293 320 165 46 184 135 140 290 147 257 126 249 266 182 254 206 113 50 246 175 316 98 215 296 153 17 300 232 188 227 59 103 109 11 235 121 90 225 183 295 34 212 270 259 256 31 273 233 120 203 88 220 134 82 187 26 267 110 148 157 190 229 308 219 81 52 231 47 265 260 289 294 307 315 102 131 252 241 137 193 287 245 278 239 312 112 130 318 310 151 87 161 117 68 14 64 115 158 12 72 262 61 89 321 76 28 177 238 224 301 69 171 272 286 230 247 132 210 141 67 298 216 127 146 122 237 258 282 15 128 159 162 299 176 99 221 207 37 276 248 218 18 152 209 211 119 166 204 264 53 125 71 70 291 284 22 281 322 101 96 92 303 197 226 129 107 23 75 77 91 40 288 56 25 253 201 149 143 45 198 163 213 313 222 93 27 155 292 167 44 250 280 51 244 194 269 38 317 297 268 223 124 261 311 170 285 200 41 133 55 263 86 196 85 60 192 78 199 304 214 173 116 169 84 240 271 94 54 154 43 49 314 65 302 174 80 114 319 66 145 7 136 100 33 35 16 189 104 309 58 79 168 19 118 39 36 150 8 179 205 105 2 172 191 62 24 3 178 97 9 144 32 21 142 138 73 5 13 306 95 48 74 279 10 6 156 30 123 243 251 164 4 29 186 208 83 106 195 180 42 275 20 274 277 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.27 11 0.27 12 -0.15 13 0.16 14 0.5 15 -0.15 16 0.16 17 0.12 18 -0.15 19 -0.15 2 -0.38 20 0.18 21 -0.15 22 -0.15 26 0.37 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 5 -0.62 6 -0.55 7 0.41 8 0.3 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 6 donor 6 17 18 19 20 21 22 rings 6 5 9 12 13 15 16 rings 22 1 0 1 0 0 0 0 1 3