91739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 13 14 10 13 15 20 15 7 14 7 9 11 8 10 15 12 16 12 13 17 18 14 19 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 3.6242 -4.6695 1.6336 2.73 -0.8362 -0.8919 -0.1938 1.1978 -0.1892 1.8966 -2.2927 1.2027 -2.9574 -2.1889 1.9347 -0.7228 -2.862 1.727 -2.6418 2.1252 1.1261 -0.2799 -2.1828 -1.743 -1.3552 1.0529 -0.1725 -0.1339 2.2691 1.0749 1.0147 2.2781 -0.2024 -1.3484 -1.3978 3.2166 1.9422 3.2295 -2.3348 -3.0315 -0.0481 0.0575 -1.022 0.9091 0.0639 -0.0102 0.0226 0.0109 -0.0533 -0.0319 0.0015 -0.0642 0.0442 0.0739 0.0462 -0.0788 -0.0234 -0.0979 0.1074 -1.002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001665B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.1454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410293639761701833 10980938 120 18411704309075172641 11132069 177 18338793537043131776 11471102 20 18410290341601442973 11578080 2 16807557380652741766 116883 192 18197780990439589325 12346645 6 18342459269996902903 12382932 28 18411418435925298688 12524768 44 18412268302542110183 13140716 1 18050286169676067257 13221675 6 18339929315195147261 13380535 76 18337391655169380019 14576447 43 18056464283216904663 14790565 3 16756932395077293620 15196674 1 18409729530620927673 15219456 202 18335133177008649205 15442244 35 18339645529900694737 15536298 74 18343022185485019208 16945 1 18337388361008728097 17990270 104 18412547582758942518 193761 8 18194684769911845220 20201158 50 18336828683915072113 20511035 2 17684657914575854788 20559304 39 18411982468205301089 20588541 1 18336267941448415741 20645476 183 17246125394482650932 20645477 70 18410851054204184679 20871998 22 18269558230234134518 21267235 1 18410019818548893338 21501502 16 18339082579509546840 21501925 9 18337943515569880331 2334 1 18338235964198880325 23402655 69 18341324553266162781 23463225 33 18408601474461160920 23552423 10 18263647436222483557 23559900 14 16830373170416783782 2748010 2 18265610983485208997 3060560 45 18130794494252541326 34934 24 18339636836506916957 4072396 5 18263907964844249416 5104073 3 18410295792342249329 528886 8 18339921644346743808 53812653 166 18341330114526247824 63268167 104 18410014346955646289 7364860 26 18342740736520861368 81228 2 17906178351689887424 8809292 202 18043252538016300307 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 295.71 5.88 2.39 0.7 4.05 0.01 0.02 -0.47 -0.27 -1.46 0.12 -0.17 -0.17 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 634.942 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 0.16 15 0.63 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.5 3 -0.65 4 -0.57 5 -0.62 7 0.31 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 15 anion 6 5 6 7 11 13 14 rings 6 6 7 8 9 10 12 rings 15 0 0 0 0 0 0 0 1 1