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1.5432 -0.4093 1.0282 -0.2741 1.3472 0.8216 0.854 2.2888 0.7132 2.0989 0.5033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509F3500000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261391178354187888 10100884 174 18047467022691709699 106641 1 18413109476983949995 10670039 82 13254805620663188459 10693767 8 8502388719355881768 11456790 92 18343294847763865472 11578080 2 17558817627834809898 11646440 116 18342174479733065168 12166972 35 13262399959880922374 12236239 1 17632572760087844159 12596602 18 18202004343556495115 13073987 5 18263639580679800384 13140716 1 18194117653861148452 13540713 4 17973155141192864046 13540713 5 18048879894240403404 13668630 136 11674879987420595105 13673619 4 15719389551262553925 13782708 43 16081363042449052298 13811026 1 18259984882140188211 14068700 675 15574720209911711917 14251764 18 18131629015035418061 14341114 176 18335423443925625165 14849402 71 18199748205525719129 15183329 4 10447932754810048575 15188451 53 15429753981980847927 15461852 350 16558743534568818733 15475509 35 17096075876101294426 1577012 14 17489862739435384303 1813 80 16732984215046511974 18608769 82 18261673761511666642 20028762 73 11530475632230041712 21130935 74 18412265034378732779 21150785 3 9367345937718234696 21267235 1 18335423422693732678 21424621 283 15195298512321016211 21623969 137 18334576841093945050 21756936 100 17775562057606414855 21781051 124 18041576801224499410 21792934 111 18187643579494934877 22122407 14 17703518774114726801 22149856 69 18336560326058868049 22224240 67 18413389839559044307 22956985 138 14636809178762796114 23522609 53 17824856462367699637 23559900 14 18342444964605415496 23576562 1 11455305346485077025 24771293 8 18201147875633321980 249057 3 10159691404558011697 3009799 131 10375871870320815111 312425 54 18187369809794873235 3178227 256 18409166628012464648 350125 39 18410014338503024133 4073 2 18041008383824982291 4093350 32 17203610368223941886 4340502 62 18335138696062846802 5104073 3 18189892019974138825 5283156 175 13045942400456006987 5385378 56 18343021056173046614 59682541 35 18260550056074487401 6086070 43 17202743970346813193 9953998 17 18408040719821597163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.94 21.07 2.13 1.45 16.94 0.37 -0.41 -3.46 13.35 -0.05 0.05 0.23 -0.28 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1222.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 7 1 3 5 4 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 50 0.15 67 0.4 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 13 21 24 25 26 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings 29 9 9 0 0 0 0 0 1 1