49789629 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 9 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 23 8 15 14 14 18 31 17 22 7 8 13 10 12 9 11 14 11 26 27 16 17 15 28 29 19 30 32 20 21 22 33 23 34 24 35 36 25 25 37 38 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 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 -6.4786 -0.2534 -1.8755 -2.3498 6.3742 1.813 2.7112 0.4585 -0.0744 2.205 0.8368 4.1218 1.9186 -1.495 0.6395 4.6011 5.0413 -3.7661 5.966 -4.4381 -4.4885 6.803 -5.8326 -5.8829 -6.5551 2.8741 0.4903 2.8115 0.2197 3.9308 -1.9186 4.7352 6.3625 -3.8877 -4.0405 7.8756 -6.4469 -7.6408 -2.2366 -1.3524 2.4151 0.1653 0.6116 -0.5779 0.4214 -0.2681 0.9794 1.6865 1.9579 0.1274 -1.9347 1.2556 -2.3561 -0.8762 0.8361 0.1375 -1.1366 -1.0594 1.3058 -0.3715 -1.0878 1.2772 0.0804 2.4795 2.9533 -2.5379 -3.292 -1.4598 -0.7329 1.6295 -1.9123 -1.977 2.2687 -0.5348 2.1861 0.0579 0.5955 -0.785 -0.3733 0.0955 -0.545 -0.3017 0.1121 -0.3672 -0.0471 0.4406 0.3617 0.1877 -0.7063 -0.132 -0.9875 1.0224 -0.5686 0.1022 1.0742 0.3505 -0.1406 0.278 0.356 -0.1352 0.113 0.7693 0.632 -0.7899 -1.326 1.6486 0.3014 -1.2446 1.7192 0.541 -0.3404 0.2823 -0.3241 0.1174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BABD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.2847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340757226857079200 10299344 5 18186240627836638305 10906281 52 18264509341627442217 11315181 36 18409451393234966753 11488393 25 17201657544703868758 11524674 6 17489867155010191031 11607047 403 15258576772246728531 11646440 116 17346883364061264648 11719270 70 18342735187233704774 11963148 33 18410005546368216366 12035758 1 17917132975807096466 12166972 35 18186804711662107973 12236239 1 18113618980571521788 13140716 1 18127965510937402402 13402501 40 18411420609484822227 13533116 47 17385999530150218194 13862211 1 18342171184981134198 13899415 154 17988927786365947928 14251764 18 18334856138838533258 14849402 71 17774439524485214184 15048467 5 11671777178739793856 15849732 13 18411138052561475300 15927050 60 17695342968896848580 17492 89 18046902685362728354 18681886 176 18341609364572827200 20028762 73 17846493794002014607 21267235 1 18411703158767670878 21344244 181 17059790944454689046 21521721 280 17988924513537480488 21623969 137 18343585131138413047 21709351 56 18410285943792562461 21781051 124 18341909493420965470 22149856 69 18058747826706379283 22224240 67 17989198252776924078 22956985 138 17978230453188389086 23402539 116 18113897152512653525 23522609 53 18118152262191413309 23559900 14 18338510950197815073 23569943 247 16055492552382714526 3004659 81 18040434382830783776 3009799 131 11818995184302773534 3178227 256 18271813448804585169 335352 9 18342455967130207316 350125 39 18413106169316137620 397830 11 16414335948386244402 4073 2 18187090559474208131 4093350 32 16414927339718582263 4325135 7 18186522094133828109 465052 167 18407760348187121242 469060 322 18058465239270388184 474229 33 18413388722271162750 5104073 3 18341614849857981433 5486654 2 18272934920747877414 59755656 215 18202005395754839278 7495541 125 18408041835648255321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.51 17.49 2.15 0.85 5.8 0.26 0.03 2.9 3.17 1.1 -0.2 -0.58 0.23 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1093.608 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.2 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 30 6 11 24 14 31 4 25 5 16 32 2 27 29 19 28 13 9 21 26 22 10 12 7 23 3 17 15 18 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 -0.15 11 -0.15 13 -0.15 14 0.54 15 -0.01 16 -0.15 17 0.16 18 0.12 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.16 23 0.19 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 -0.62 8 0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 2 6 8 13 15 rings 6 18 20 21 23 24 25 rings 6 5 12 16 17 19 22 rings 6 6 7 8 9 10 11 rings 25 0 0 0 0 0 0 0 1 2