24752 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 8 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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 5 7 9 35 5 10 14 15 16 7 11 17 18 19 20 9 21 22 12 23 24 25 26 13 27 28 29 30 31 32 33 34 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 1 1 1 1 1 1 4 1 5 10 14 3 1 9 3 8 12 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 -1.5361 1.1931 -4.677 -1.01 0.4077 3.319 2.536 -2.8494 -3.3486 -1.9105 4.7799 -2.4722 5.5682 -0.9709 0.3967 0.8466 3.2521 2.8467 2.5536 2.9817 -3.5552 -2.862 -3.37 -2.8282 -1.408 -2.1965 5.2409 4.8408 -2.4534 -1.4449 -2.8739 5.5554 5.1519 6.6111 -4.9909 -0.3299 -0.5962 1.4666 -1.5278 -1.7233 0.5054 -0.7302 -0.0685 1.2289 -2.6919 0.4212 2.4084 1.6372 -1.412 -1.8039 -2.6342 0.6221 1.3993 -0.8321 -1.627 -0.8511 0.0008 1.1384 -2.7134 -3.648 -2.65 -0.4821 0.3429 2.5382 2.2894 3.3381 1.7236 2.5571 1.5568 2.286 0.2154 -0.1956 -0.0948 -0.3537 0.1684 -0.1718 0.2489 -0.2544 0.3685 0.0313 0.2611 -0.0245 -0.1986 -1.4442 1.2622 -0.255 -1.2609 0.2545 1.3403 -0.1972 0.0412 -1.3495 1.4604 -0.5653 -0.1519 1.088 -0.1552 1.3528 -1.1124 0.3325 0.3933 -1.2898 0.2242 0.1234 0.3244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000060B000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.5742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18411136965449218382 11159736 12 11527685042123064172 122479 349 18335706035187930210 14123255 352 18410575089369788748 14123255 52 18337671918959862986 14123260 362 18410018749323446244 1420 369 9151172060773113372 14251764 75 17983304724640416009 15501527 16 18412830209156179744 1741750 31 18413671296633127986 17834072 32 18411421717518105152 17834072 8 18201446840148943758 18915474 69 10591754403288011176 20645477 56 18413112774838247114 20645477 70 16773531992625056038 20671657 1 18120940503314405958 21426921 1 18268710695843015622 21499 59 18267296548291441135 21524375 3 18270675347265348019 21652331 79 18336265652246918061 23402539 116 18270391810873179847 23403322 49 9583517611714768033 23500284 214 18411423899160745835 23557571 272 18201165467507798942 23559900 14 18202003193106769358 23590187 49 18411699876494882381 27216 239 18333456447498446545 328317 168 18412822460987704869 351380 3 10087638199924328516 441001 317 18341047523316729120 59345606 38 18410291389357282773 7062679 6 18334581291503243548 8199 26 18410575063467927760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 249.93 10.46 2.68 0.65 11.68 0.28 0 -7.91 0.05 -2.49 0.01 0.03 0.01 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 453.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 287 256 289 103 207 300 43 155 147 163 5 81 290 263 42 231 182 225 123 178 98 10 7 221 148 293 257 294 168 35 96 227 159 71 211 68 269 214 239 205 114 249 203 91 15 243 74 192 134 288 109 12 282 139 283 180 1 169 79 255 267 183 172 150 201 152 62 143 132 108 248 274 153 89 13 179 186 45 247 206 251 181 67 220 200 48 101 142 100 129 276 188 52 106 130 275 3 278 238 90 146 272 177 127 219 252 273 223 208 84 260 88 173 111 245 50 195 61 271 64 65 140 224 233 39 264 253 299 154 87 292 198 160 60 204 268 58 270 17 128 53 11 209 228 18 46 94 184 196 284 156 55 78 262 141 216 21 237 47 213 280 118 51 240 193 56 76 93 145 41 85 161 187 199 77 279 102 124 2 144 59 175 296 97 122 281 126 229 165 137 291 265 125 110 191 6 277 297 236 49 295 298 73 95 32 135 136 121 75 301 113 174 16 162 25 40 44 116 28 285 202 133 254 72 131 166 83 246 8 69 218 261 27 82 194 230 170 112 63 189 167 250 80 120 286 241 70 210 117 20 105 54 157 215 244 242 36 57 259 99 22 185 197 171 33 30 37 164 104 14 151 29 92 19 66 266 234 86 222 149 217 258 34 38 235 212 26 115 138 23 158 9 119 190 107 232 24 226 31 176 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.56 2 -0.56 3 -0.68 35 0.4 4 0.28 5 0.28 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 13 2 0 2 0 0 0 0 1 1