668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 15 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 8 8 8 9 10 10 2 3 4 7 8 15 16 10 17 9 9 11 12 10 13 14 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.2396 -0.686 -2.3365 -2.3258 4.0899 1.8569 -3.2347 0.3175 1.6956 2.8627 0.2243 0.2239 2.8167 2.8123 -3.2129 -3.2013 4.152 0.0551 0.5196 -0.9491 -0.9392 -0.112 1.3752 1.1785 -0.4735 0.1557 -0.8102 -1.0887 -1.0966 -1.4149 -1.4599 -1.3091 -1.2891 0.3568 0.0022 -0.0001 1.2661 -1.2702 0.0028 0.0051 -0.0027 0.0042 0.0012 -0.0085 0.9036 -0.8898 -0.918 0.8697 1.52 -1.5407 0.8526 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000029C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -27.0093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.566 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18131067104490462480 12932741 1 17676480704660156268 12932764 1 18059581346456031384 14325111 11 18410575102085645160 14577589 140 18341333318624396783 23402539 116 17489297543826295453 3248919 1 18041554836165070452 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 174.43 6.12 1.12 0.84 2.43 0.16 0 -0.03 0 -0.24 0 -0.63 -0.27 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 313.97 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 112 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 21 10 23 7 8 22 19 24 4 15 5 14 2 6 3 16 11 9 17 13 12 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 1.51 10 0.34 15 0.5 16 0.5 17 0.4 2 -0.55 3 -0.77 4 -0.77 5 -0.68 6 -0.57 7 -0.7 8 0.34 9 0.45 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 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 1 3 4 7 anion 10 0 0 0 0 0 0 0 1 4