67694248 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 16 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 29 29 29 18 28 13 17 16 21 15 18 28 11 13 15 9 28 39 10 18 30 12 31 32 16 33 34 19 20 35 36 15 17 22 37 38 23 24 40 25 41 24 25 27 42 26 43 44 45 27 29 46 47 48 49 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 9 8 10 18 30 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 43 44 45 46 47 48 49 -6.5799 3.9467 0.8877 3.5182 -6.8034 -4.7308 3.2345 -4.122 -4.5926 -4.4051 2.8831 -3.0087 3.0104 3.8248 3.506 1.3803 4.0453 -6.0513 -2.6492 -2.0617 -0.3961 3.9636 4.4307 -1.343 -0.7554 4.5646 4.3277 -4.9893 4.965 -4.0664 -5.0854 -4.693 3.3523 3.2999 3.1248 1.9886 1.1562 0.9278 -3.1437 -3.379 -2.3282 3.7997 4.6199 -1.1123 -0.0211 4.4345 4.5405 4.6039 6.0554 -2.1881 -0.113 2.7534 1.5271 0.2948 -3.7934 1.7033 -1.6095 -0.34 0.7743 3.1137 1.297 0.9547 -0.4032 1.0295 3.3138 -0.8988 -0.5567 2.3615 0.7209 2.2739 -1.2434 -2.2268 2.8501 1.2094 -3.0674 -2.5777 -2.6679 -4.4916 -0.1412 1.6088 0.4321 3.5819 3.5846 1.6221 0.5552 4.3866 2.8454 -1.7336 2.8213 -0.1076 -0.8784 -2.603 3.6981 0.7566 -3.2247 -5.1303 -4.8776 -4.582 0.4062 2.0383 -0.6422 -1.6613 1.2276 -0.5401 0.6453 -0.0376 0.4655 -0.5611 0.6412 -0.5825 1.8714 -0.3636 -0.5404 0.568 0.9227 0.7756 0.2442 -1.4293 -0.623 -1.4718 1.1051 0.2239 -1.4495 0.0001 -1.2849 -0.1395 0.1917 1.406 -0.3434 -1.5648 -0.2318 1.5378 2.7314 1.8687 0.579 1.4515 -0.2787 0.9056 -2.0801 -2.4818 2.1075 0.8617 -2.1102 -2.1519 -0.5904 1.151 0.1649 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0408EEA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3719 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.631 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 10737868447600381116 10864689 126 18119521034372276079 10928967 22 18115024087137466907 117089 54 18339649914762370630 11796584 16 17969769792315377748 11991303 11 17170102648436486093 12047536 79 17632579331889604065 12107183 9 18342472417810168457 12422481 6 18202008737666533511 12633257 1 15983952897014525228 13150687 139 17534363403372029844 13533116 47 18410016563216981585 13561361 72 18411696578066182935 13911852 28 18411134745304710341 13965767 371 11959723838153538560 14251740 57 18408322185554095726 14251764 30 18337955588665037451 14739800 52 12103579537147671581 14950920 106 17988928842742981187 15001296 14 18042121123846567107 15019793 15 18267304407818686607 15274700 259 17098314430820868749 15475509 35 18267869556915981233 15728490 83 17976542710754188026 17492 89 18410854326431356164 1813 80 17531242920177787205 1979834 28 17418099784327525959 20715895 44 9079124331979483812 20775438 99 18116991285291491178 20775530 9 18337663110430514022 21315759 227 18192139413652596734 25222932 49 18270399524539166980 3117164 225 18272658922440629425 312425 54 18130793356550275451 316301 35 18339357453685753106 345986 75 17703796902863994777 3472631 163 9223221936354013785 44062 13 18041836195579065501 4435113 14 17968392250596500931 50009960 94 18116968105463764418 50080093 196 17836623589920981046 5104073 3 18130787798309356160 56633871 153 18412824681855178871 7808743 9 8788869794261498556 7970288 3 18192992608874434674 86090 222 17676769885304192651 8863177 126 18412825750922279582 88748 71 18336829688895474772 9555976 147 17417823855098431099 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.35 16.32 5.15 1.47 17.39 2.48 0.07 16.76 3.22 -3.02 0.05 -1.29 -0.18 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 211 308 256 61 31 207 92 40 246 215 276 160 131 182 186 123 45 20 23 266 29 307 149 274 230 113 202 46 257 324 39 196 34 112 11 167 50 66 129 225 16 37 261 249 73 322 235 244 71 120 179 325 171 189 195 163 135 210 18 311 192 30 148 237 271 121 329 17 327 219 213 137 289 99 255 295 47 43 212 172 159 300 227 95 247 331 80 284 292 200 146 229 52 282 63 54 240 242 87 44 119 4 56 232 214 51 116 185 291 217 236 93 194 67 158 102 108 55 317 65 170 7 243 168 258 333 151 64 306 241 157 191 81 319 28 89 58 15 234 286 117 187 49 290 26 145 100 305 272 275 239 302 9 69 251 273 205 332 124 277 315 298 78 313 181 98 278 139 204 107 283 21 228 248 3 165 85 48 296 132 175 260 264 38 279 323 321 233 288 105 33 155 76 91 166 147 309 294 133 143 60 336 245 13 90 209 154 269 42 318 111 122 221 115 27 281 335 14 82 203 72 285 83 201 287 316 25 199 104 109 161 156 128 304 136 303 224 103 326 127 77 68 197 206 222 184 152 320 169 125 252 86 328 253 198 94 88 238 153 41 231 144 22 259 70 270 265 263 208 254 59 176 299 268 223 250 180 140 141 79 173 190 75 150 334 32 178 218 118 193 5 36 164 110 162 262 310 106 126 280 101 226 84 53 177 297 142 267 312 337 24 293 138 220 35 330 301 12 96 19 183 8 174 130 134 6 74 2 62 114 97 216 57 10 314 188 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 10 0.14 11 0.3 12 -0.14 13 0.58 14 0.09 15 0.54 16 0.28 17 0.08 18 0.65 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.77 29 0.14 3 -0.36 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.66 8 -0.73 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 1 8 9 18 28 rings 6 12 19 20 21 24 25 rings 6 14 17 22 23 26 27 rings 6 2 7 13 14 15 17 rings 29 1 0 1 0 0 0 0 1 12