10444193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 11 12 13 15 16 16 10 19 11 20 12 21 13 22 14 23 15 17 9 10 12 11 15 13 14 16 14 17 17 18 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 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 1.4944 0.6836 -1.093 3.587 3.2009 -1.8845 -3.9282 -0.0912 -0.264 1.2207 0.8331 -1.2604 2.3188 2.1251 -1.6282 -2.5192 -2.7949 -3.3787 0.676 1.5649 -1.9658 4.1966 3.9692 2.6297 -2.8278 3.0646 0.9305 -1.7907 -2.3551 -0.6721 0.7906 -0.6026 1.2909 -1.4719 1.6884 0.426 -0.9526 -1.1613 1.2304 -0.2167 1.8923 3.1477 -3.24 3.4934 0.2777 -1.3338 -0.0042 0.0003 0.006 -0.0002 0.0013 -0.0005 0.0012 -0.0005 -0.0004 0.0001 0.0002 -0.0015 0.0007 0.0008 -0.001 -0.0016 -0.0006 0.0001 -0.0169 0.001 0.0062 -0.3811 0.3807 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F5DA100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.5668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.731 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338797921930089959 11132069 177 18340763861684648304 11471102 20 18410287008806970151 13140716 1 18266458891612349009 13221675 6 18410857672189488431 13897977 150 18266738159197460637 14790565 3 18049180030972314613 15196674 1 18410573955123609829 15442244 35 18338516309831105938 15536298 74 18343301453349777582 16945 1 18410573968045447973 193761 8 18194402182311348804 19591789 44 15741641832515227330 20510252 161 18343582906371883625 20588541 1 18410013281734944507 21267235 1 18410865329995176194 21501502 16 18339082583799050968 22721475 48 18411143506552554377 2334 1 18050287269239954947 23402539 116 18270952569844244582 23463225 33 18408885161066311200 23559900 14 17982735165655037302 2748010 2 18194402422945535997 2897 32 18409450245660735197 335352 9 18194682562087191189 528886 8 18339356482469295363 53812653 166 18271240642260071408 7364860 26 18342175609166837488 8809292 202 18261117361183048195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 308.77 4.8 2.99 0.58 0.13 0.42 0 -0.59 0 -0.1 0 0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 690.455 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 10 0.08 11 0.08 12 0.05 13 0.08 14 0.08 15 0.48 16 -0.14 17 0.56 18 0.15 19 0.45 2 -0.53 20 0.45 21 0.45 22 0.45 23 0.45 3 -0.53 4 -0.53 5 -0.53 6 -0.57 7 -0.57 8 0.03 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 6 8 9 10 11 13 14 rings 6 8 9 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 253