4218614 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 17 17 8 8 8 7 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 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 19 21 13 14 15 15 10 11 13 8 9 12 22 10 23 24 11 25 26 27 28 29 30 31 32 33 14 34 35 16 17 18 19 36 20 37 21 21 38 1 1 2 1 1 2 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 1 1 1 2 1 2 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 6.1883 6.6514 -1.4245 0.322 1.181 -3.2712 -5.9987 -4.9544 -5.3079 -3.8744 -4.2229 -7.0304 -1.9072 -0.9894 1.3299 2.659 3.68 2.8319 4.9285 4.0804 5.1287 -6.5251 -5.4403 -4.4834 -4.8558 -6.0446 -3.1316 -4.3085 -4.6653 -3.7123 -7.5412 -6.5619 -7.7894 -1.105 -1.218 3.5178 2.0351 4.2197 1.5786 -1.5611 -1.7226 0.0665 2.1503 -0.4098 0.1799 1.2897 -1.136 0.8677 -1.5085 0.583 -0.6378 0.535 0.977 0.3603 1.1469 -0.9806 0.5676 -1.5601 -0.7858 0.0278 2.2061 1.5258 -1.0351 -1.9455 1.6629 0.7242 -1.7161 -2.4195 1.5065 0.7496 -0.1975 0.8869 1.326 2.2004 -1.6009 -2.6157 -1.0899 -0.4626 -0.05 0.3212 0.7901 0.4633 -0.3286 -0.1338 -0.7173 0.8611 0.2905 -1.3794 0.2852 0.5217 0.4861 0.2457 -0.2469 0.5221 -0.4729 0.296 -0.2015 0.6231 0.2212 -1.0969 -1.7126 -0.7778 0.9445 1.8577 1.2719 -0.0371 -1.087 -2.3553 -1.497 1.5521 -0.2 -0.4601 0.9215 0.5153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00405EF600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.6736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9151172065199572885 10066227 112 18113616798385536773 10354089 29 10303810982670751170 106641 1 13829838120357593986 10835480 77 18335421322270322724 11315181 36 18060139851619338193 11719270 70 18412540999582159570 12107183 9 17689718562718342057 12166972 35 17203607112179744025 12236239 1 18413674612695663248 12516196 113 17989204845942062000 12616971 3 8214140733315198753 12670543 26 18408882932331660533 12838862 33 18340470215514672570 12916748 109 10737283537653014554 13533116 47 18060138700499849034 13668630 136 16415197901599754805 13782708 43 14979413759457200132 13862211 1 17917992771623508823 1420 363 12463569595230542965 14251752 14 18333727987978359534 14251764 18 18343025497558951865 14528608 73 18408886256404414434 146900 427 10953462933383275940 14848160 23 13758072996027298725 15048467 5 17749108915279145732 15183329 4 18409165485292415019 15188451 53 15698274517257020407 15196674 1 18411141346395248130 15475509 35 14404637450751719484 15716309 27 10375871875006153173 17349148 13 16845580837371184347 17834072 33 18341895211873275944 17834072 8 18410008823680294987 18006028 8 17917710180572466928 18222031 100 16988847189638548208 190975 80 10303516343656455285 19489759 90 16415200057763059947 20281389 69 16732977613856026221 20612939 158 18261117378758263624 20645477 70 18411421683437876622 21150785 3 17203609319750930220 21267235 1 18341902886943242091 220451 1 18273501182311137339 221357 26 18409441475654495613 2215653 11 18343579646776269351 22224240 67 15841544172813183838 23081809 10 18059863843735250568 23198884 109 18040715866391939637 23402539 116 17561083592777859897 23522609 53 18056510358930367080 23559900 14 18271799190019961017 2871803 45 18333452028388600994 29717793 49 18342743992570276174 300161 21 18187080676210867936 3004659 81 18335139770194885674 3014965 18 18115019710597674106 3663271 9 9583520919002856997 4073 2 17749397008874546874 4214541 1 18411702084445598377 465052 167 18060706117050317006 542803 24 12684811121458104618 559249 180 18272368651001410223 59755656 215 18409726223659841663 6138700 20 18342177717764100006 6328613 192 18333735727573256781 960060 61 18335425681556158980 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.32 19.21 1.83 0.95 5.58 0.02 -0.14 0.49 -7.26 -1.31 -0.02 0.44 -0.19 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 842.44 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 116 217 36 280 20 262 25 244 132 266 160 304 81 287 173 50 130 225 45 108 49 46 174 63 247 39 306 246 127 161 264 194 6 269 249 298 23 305 10 40 198 33 238 164 66 191 312 13 240 183 104 281 169 224 206 2 35 232 34 237 27 278 211 112 98 91 86 228 179 93 213 32 21 87 12 310 70 99 117 56 55 140 48 250 222 11 95 201 133 149 111 3 139 53 297 296 103 137 65 77 229 4 96 219 105 209 145 120 71 100 19 134 286 5 147 162 151 207 69 18 279 82 284 26 168 212 152 8 185 123 265 119 110 155 186 16 51 195 295 197 37 301 234 167 60 24 76 223 260 216 124 193 253 239 54 92 113 90 275 42 288 221 256 154 258 58 146 14 143 38 293 176 64 235 299 84 85 29 259 43 215 17 187 272 245 307 165 153 80 273 128 158 9 230 226 142 291 271 203 204 148 121 7 125 44 68 231 210 182 180 122 236 188 308 72 59 302 79 94 101 285 118 73 192 156 135 31 67 282 309 268 220 205 257 22 141 144 41 172 74 129 115 252 181 47 61 177 97 109 202 138 126 233 150 52 303 102 189 289 136 254 248 242 175 283 292 255 88 83 208 30 184 263 267 89 170 166 190 107 157 57 261 106 277 171 251 28 131 199 241 163 227 196 243 78 178 75 159 290 214 62 294 218 270 200 276 300 274 311 114 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.18 10 0.3 11 0.3 13 0.57 14 0.34 15 0.63 16 0.09 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 0.18 3 -0.57 36 0.15 37 0.15 38 0.15 4 -0.43 5 -0.57 6 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 3 acceptor 1 5 acceptor 6 16 17 18 19 20 21 rings 6 6 7 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 1