24899523 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 16 9 9 9 8 8 8 7 7 7 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 3 4 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 21 22 23 5 6 8 16 24 24 24 17 14 15 11 17 34 17 18 38 12 13 25 14 26 27 15 28 29 30 31 32 33 35 36 37 19 20 22 39 23 40 22 23 24 41 42 2 2 1 1 1 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 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 -6.2113 6.9166 6.7595 7.0686 -6.7624 -7.0516 0.2362 -4.9803 -1.4127 0.7513 -2.5184 -3.1195 -3.5921 -3.9265 -4.4017 -5.2116 -0.0934 2.1494 2.8343 2.8433 4.9068 4.213 4.222 6.3809 -2.1181 -2.3343 -3.7828 -4.2777 -3.1375 -4.3868 -3.2574 -3.7686 -5.2019 -1.6088 -5.8922 -4.552 -4.6544 0.3164 2.3054 2.3838 4.7288 4.7553 -1.0765 -1.5814 -0.4137 0.5862 -1.009 -1.0195 2.0515 0.1074 0.7504 -0.0122 1.6388 1.3604 1.5506 0.0641 0.2574 -2.5378 1.0276 -0.116 -1.2369 0.9024 -0.3214 -1.3396 0.7997 -0.4324 2.6602 1.3199 2.1933 2.4003 1.6391 -0.0364 -0.7874 -0.6014 0.3147 -0.1514 -3.3938 -2.6114 -2.5485 -0.7928 -2.0375 1.7993 -2.2204 1.5974 -0.2612 0.2951 -1.5258 0.3803 -1.5962 0.9141 -0.4518 -0.1145 0.5154 0.541 0.2408 -1.1397 1.3299 -1.1694 1.2522 -0.1523 0.1418 0.3536 0.8227 -0.3001 -0.0157 0.6379 -0.4847 -0.2136 0.2387 -1.9039 -1.4075 1.2141 2.3238 -2.1576 -1.0094 1.496 1.997 0.9384 -0.1627 -1.0172 0.7842 1.0265 1.3336 -0.6908 1.0102 -0.9952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BEFC300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.0778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.591 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13470687057548235067 10299344 5 18341898493592325947 10554248 39 15430317997746029170 11089746 13 10953745516387844922 11315181 36 17918274251691973489 11524674 6 16845290558044327279 12166972 35 18187368744221581572 12236239 1 18343022155974435040 12516196 113 18411699881074998296 12596602 18 17846499227309249496 12760667 363 18272366504113464983 13288520 33 18341894095967989801 13668630 136 18412547600107655950 13862211 1 18334013865940237304 14123256 10 17894911836449740003 14251764 18 17775566463578196156 14729087 3 11169912801096470854 14849402 71 17346028000372455808 15142383 8 12607408775976082418 15183329 4 18260261958316598531 15348495 7 14261337094179064415 15352257 5 17775293724834472158 15461852 350 11891341954367880145 15716309 27 17632578249119267249 17780758 139 17846500331701211673 17857418 61 18407758136141839851 18222031 100 18187358844068542096 19489759 90 14634874132244175665 20028762 73 18412826889289404342 20281389 69 8502657003975641319 21054139 6 18333730221667782922 21150785 3 17095244734897820286 21267235 1 18410860961981287465 21298829 104 10809612702352093847 21623969 137 16702310035528739198 21756936 100 9079115558189700077 22288116 15 13912612697238825907 23035841 295 18272089400738306263 23081809 10 17968663718383398016 23522609 53 18123221019380133312 23559900 14 18266171928490873513 2767999 5 11025794297659290271 2838139 119 7997972367077043939 3004659 81 18113893883963367945 3009799 131 14418134015115198671 34797466 226 17561367301543869516 351380 3 18272928341179752791 4015057 19 17749402497785066281 406291 66 17415826145782352799 4325135 7 18259985972344586615 4938544 92 17631741457116765169 497634 4 18408603630841010677 5104073 3 15338294336965926495 5385378 56 10951781763252299444 559249 180 18342457028947205253 5969126 39 17894625933684040349 7226269 152 10809341135574641831 7495541 125 18060136565758646120 999808 66 18131074848512065887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.39 20.97 1.87 1.16 8.73 0.32 0.12 10.05 2.61 -1.73 -0.05 -1.05 -0.06 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 908.668 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 30 27 44 35 41 7 42 2 40 33 38 13 34 16 46 14 48 49 53 51 50 20 4 39 45 21 10 17 26 47 11 31 18 8 29 23 37 3 15 19 32 43 52 9 6 36 24 12 25 5 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 1.33 10 -0.55 11 0.3 14 0.36 15 0.36 16 0.11 17 0.69 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 1.16 3 -0.34 34 0.37 38 0.37 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 -0.73 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 7 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 18 19 20 21 22 23 rings 6 8 11 12 13 14 15 rings 24 0 0 0 0 0 0 0 1 3