25273570 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 32 32 34 34 34 35 35 35 11 48 20 31 34 33 35 7 12 14 12 17 18 47 18 20 10 11 12 36 13 37 38 16 39 15 40 41 17 20 19 42 43 44 45 46 21 22 23 24 49 50 51 25 52 53 26 54 27 55 28 29 30 56 30 57 31 58 32 59 60 33 33 61 62 63 64 65 66 67 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 9 10 11 12 36 1 1 11 1 9 16 39 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 4.1459 3.565 -3.3118 -4.78 2.4151 3.737 1.4942 1.9857 2.2186 1.4693 3.3199 2.8095 0.2946 3.1254 -0.4381 2.7412 3.9396 1.3432 -1.6463 2.9396 4.9265 0.325 -2.8978 -1.5122 -1.0263 -4.0154 -2.6297 -1.5499 -1.7633 -3.8813 -2.8103 -3.0239 -3.5474 -2.4947 -5.4672 1.4749 1.0842 2.1631 3.9626 0.6494 -0.4114 -0.7503 0.2564 2.191 3.549 2.0773 0.9993 4.8371 5.7026 5.4157 4.4441 0.2809 0.6631 -3.0144 -0.542 -4.9894 -2.5253 -0.9323 -1.3651 -4.7513 -3.5387 -3.0482 -2.3228 -1.5612 -6.4274 -4.9286 -5.6919 -2.0853 1.9237 2.1146 1.3097 0.6158 -1.1556 1.5447 2.7385 -0.9474 -2.2999 -0.9277 -0.5169 -2.2657 0.7157 -3.6093 -0.8744 -0.3944 2.579 -3.5724 1.8133 -0.8139 3.6317 -3.248 -3.8626 3.0155 -3.2138 -3.8284 2.8463 2.6118 -3.5041 2.2732 2.0388 1.8696 2.5535 0.9246 -0.1999 -2.576 -3.0925 -0.0496 -1.9863 -1.4845 -3.9346 -4.3819 -1.7884 -0.7965 -0.0142 1.4772 -2.0158 -0.0518 -1.7485 -0.9753 4.4055 4.1289 -3.0169 -4.1144 -2.9589 -4.0535 3.1767 2.7396 -3.4764 1.7491 2.3508 3.6346 1.9832 0.4971 0.1389 1.7889 2.7807 -3.3238 2.5167 0.2982 -0.193 -0.2289 0.1646 -1.8648 1.7928 1.707 2.8846 0.453 0.7156 -1.3566 0.6147 4.2963 -1.3576 -0.7381 -0.2874 -2.2751 -2.3657 -0.3707 0.2362 -1.6451 -0.1901 -0.5979 -2.4792 1.0916 -1.3035 -1.9556 1.26 -1.1351 0.1467 3.6004 -0.891 2.0928 2.6949 1.3997 2.7433 -0.2836 1.0256 1.6157 0.2597 4.541 5.0326 4.4235 1.0451 3.4611 -2.4873 -2.0737 -3.3348 -1.1466 0.5466 1.2917 -2.065 -0.1906 -3.5367 1.92 -2.3067 -2.6052 -2.0446 4.5233 3.5648 3.659 -0.584 -1.4319 -1.5251 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181A4E200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.5586 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.116 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17470724872598439589 11434127 23 17129264659964678464 11578080 2 17631747057816883152 12160290 23 18413383233482813675 12788726 201 18267021850335591927 14117953 113 18047739409289222647 14537116 161 18052248790254784847 14674994 50 17770254607684612150 15297060 5 17987532433000702579 161222 10 18271801289799857005 19319366 153 17749972027807174164 20567600 299 16903280171028889607 20764821 26 18266439075282357799 21315764 371 17986373508868983089 244849 19 16988835078073730506 27425 322 17345761763375157057 437795 70 18270979997495439207 463206 1 18408322194439903845 474144 1 18041269998408490531 50150288 127 18124343694197897189 57527452 28 17548929496301521901 6287921 2 17623012292416533403 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.88 9.2 6.35 3.71 1.27 2.69 2.78 1.88 -2.36 7.06 -1.29 -3.78 -0.19 -4.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1447.031 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 266 99 170 229 155 152 150 199 43 223 238 160 141 125 172 240 115 27 82 197 111 50 1 105 277 206 202 252 38 91 46 218 220 191 189 224 185 13 248 143 242 166 110 253 251 53 168 32 245 193 205 235 163 217 132 187 95 239 186 49 101 33 47 128 159 213 164 258 255 275 260 92 167 226 276 280 263 104 65 120 236 207 96 131 254 35 15 182 66 171 247 70 40 62 278 237 219 148 200 59 183 194 188 138 244 151 146 80 117 114 271 147 208 127 85 246 10 204 109 196 211 108 179 216 64 18 157 68 261 273 19 142 106 177 72 265 181 232 176 268 102 119 24 140 69 89 184 135 198 54 16 124 75 81 262 169 5 195 90 87 225 203 153 154 48 79 74 123 190 112 269 165 209 259 67 55 71 21 161 233 42 7 274 222 175 39 41 129 103 215 214 83 133 100 192 107 94 134 162 76 56 25 139 174 210 130 93 23 97 180 98 212 84 88 6 250 86 26 14 156 77 264 30 29 230 256 241 57 231 178 145 61 3 126 270 34 137 158 136 149 144 257 58 227 228 118 272 73 243 121 52 8 60 173 45 22 78 11 201 28 267 113 12 44 116 234 37 9 249 4 221 63 51 36 122 279 17 31 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.68 11 0.28 12 0.01 14 -0.24 15 0.14 17 0.05 18 0.44 19 -0.14 2 -0.57 20 0.87 21 0.18 22 0.2 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 47 0.4 48 0.4 5 0.46 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.61 8 -0.66 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 3 5 6 12 cation 4 9 10 13 15 hydrophobe 5 5 6 12 14 17 rings 6 19 23 24 26 27 30 rings 6 25 28 29 31 32 33 rings 6 5 7 8 14 18 20 rings 35 2 2 0 0 0 0 0 1 21