10048546 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 8 8 8 8 7 7 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 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 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 19 21 22 22 22 23 23 23 24 24 25 26 26 27 28 29 29 30 30 31 31 32 12 14 11 38 13 39 15 41 12 16 18 18 19 16 25 20 22 45 20 25 27 28 50 12 13 17 33 14 34 15 35 36 37 19 21 40 20 42 23 43 44 24 46 47 26 28 48 27 29 30 49 31 51 32 52 32 53 54 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 11 2 12 13 17 1 1 12 1 5 11 33 1 1 13 3 11 14 34 1 1 14 1 13 15 35 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 -4.2179 -4.7069 -5.2766 -6.0623 -1.9904 -0.151 -1.117 2.4777 1.2483 5.9939 -3.726 -3.3828 -4.3725 -5.0968 -5.3996 -1.0106 -2.591 -1.4253 0.1216 1.2825 -1.6621 3.7012 4.5171 4.8885 0.0681 4.1266 4.8461 6.0246 2.8958 4.3945 2.4315 3.1709 -3.6432 -3.6064 -6.0299 -4.4834 -6.0491 -4.3052 -5.6644 -1.9805 -5.4774 -0.8359 4.2843 3.5236 2.4636 3.9642 5.4333 0.0776 6.8554 6.7097 2.3111 4.9695 1.4841 2.7917 0.5151 0.196 -2.2391 -0.4801 0.8249 0.3782 2.5148 1.7992 2.9438 -1.3496 -0.3368 0.7503 -1.4126 -0.5823 -1.3467 1.63 -0.8457 0.0927 1.3375 2.0336 -1.2617 2.4866 1.735 0.3406 3.1251 -0.8197 -1.8799 0.0058 -1.0914 -3.2038 -2.4108 -3.4492 1.7515 -2.0455 -0.1604 -1.6976 -2.2056 0.9437 -2.8654 -0.635 0.2804 -1.6296 2.5528 3.5198 1.0992 1.6972 2.303 3.8606 0.5943 -1.8841 -0.3001 -4.0129 -2.6265 -4.4666 1.0673 -2.0247 -0.9759 2.9618 0.3516 1.5299 -1.1591 0.9672 -0.7374 0.9058 -1.1304 -0.0912 -0.2671 0.7797 2.0559 -0.1564 -1.9079 1.3623 0.5872 0.2656 -2.5444 0.6783 -0.3736 0.0435 -1.3779 -0.194 0.3612 0.7147 -0.8237 0.318 -0.8745 -0.3118 -0.4562 0.2 0.3838 2.5418 1.8651 -2.5 -0.3418 1.9384 3.1211 -3.1064 1.6051 0.3575 1.7006 -1.3207 -0.5805 -2.1753 1.0783 1.3785 -1.2823 0.7557 -1.3615 -0.3634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0099542200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.2017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102.213 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12166972 35 16515411763595075678 12422481 6 18059023774218227231 12596602 18 16558746849771900944 12633257 1 17275383230908612365 13150687 139 18044117842075513740 1361 2 18193554691413488064 13782708 43 17313108600508278043 14068700 675 16054594414707363319 14840074 17 18273498987456183982 15297060 5 16702306776013162310 15361156 5 18043550325833078556 15537594 2 18273217516990653398 15799311 1 18270130122510023827 16110190 28 18131071519638195855 17857418 61 18059848471920762228 19301679 30 18335994129347788201 20511986 3 17702928314690084300 20567600 247 18270674393687552447 20764821 26 18191868035933398318 21033650 10 16009308695448896916 21421861 104 17988657297488240728 24771750 20 16521057953172768316 3459 39 15697457524594167083 3680242 22 18273216378872247086 392239 28 18411417323534732198 46194498 28 17168427185324125508 463206 1 18270956964054795470 469060 322 18267839797329875430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.18 14.31 3.58 1.91 1.94 0.03 0.08 7.94 4.99 -3.9 -0.81 3.47 0.37 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 62 320 297 179 292 191 54 105 228 88 181 235 283 186 2 269 222 240 311 17 298 113 266 306 308 281 81 197 148 305 260 195 268 256 26 303 229 87 280 324 211 6 71 47 123 99 177 212 118 166 304 315 248 210 255 174 127 164 250 20 46 282 187 239 114 23 258 219 31 16 85 104 143 234 245 221 236 92 32 273 74 41 59 276 68 301 133 242 146 35 309 238 126 277 80 107 141 178 13 199 182 223 172 156 275 267 244 67 318 130 249 3 19 55 110 325 138 241 251 215 86 264 237 151 43 259 180 48 14 314 120 40 78 52 34 163 112 150 96 155 116 27 154 45 272 225 169 216 208 290 60 300 203 204 29 194 217 279 72 100 270 51 57 205 95 66 129 171 149 288 39 176 132 316 30 109 173 213 302 189 254 77 50 190 73 140 296 224 79 247 134 294 161 15 33 158 153 94 122 307 193 168 108 37 293 170 295 226 323 119 76 321 185 326 18 7 271 56 21 136 232 70 157 61 101 299 93 103 257 261 162 175 322 137 117 284 125 287 89 58 9 142 218 160 64 286 135 106 252 192 198 253 167 49 289 285 209 44 220 91 5 25 12 139 206 184 124 111 115 246 319 214 291 97 38 42 202 207 233 152 317 265 313 128 98 83 274 121 227 262 53 201 200 10 243 131 310 36 69 312 102 63 11 145 90 196 159 22 230 144 183 147 65 24 28 165 4 278 263 188 82 84 8 231 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.56 10 0.03 11 0.48 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 -0.2 18 0.04 19 0.23 2 -0.68 20 0.41 21 -0.18 22 0.37 23 0.18 24 -0.18 25 0.47 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 42 0.18 45 0.4 48 0.15 49 0.15 5 0.05 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 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 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 18 cation 3 5 7 16 cation 3 7 9 25 cation 5 1 11 12 13 14 rings 5 10 24 26 27 28 rings 5 5 6 16 18 19 rings 6 26 27 29 30 31 32 rings 6 7 9 16 19 20 25 rings 32 4 4 0 0 0 0 0 1 3