751 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 4 11 5 12 6 5 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 4 1 5 6 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -0.7091 2.0735 -1.9191 0.0299 1.3224 -0.7976 0.2236 1.1225 1.9269 -0.338 -0.8275 2.27 1.5701 -0.7647 -0.8174 0.4521 0.3612 -0.8014 0.5586 0.2469 1.2662 -1.7367 1.4861 -0.6413 0.0377 -0.0526 0.2757 -0.4173 0.3784 -0.2219 -1.4892 1.4496 0.2566 -0.5855 0.9994 -0.9969 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002EF00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.8918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.379 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 10015597115613611454 16714656 1 18337677425113237294 20096714 4 17979910506453522212 21040471 1 17905885873160055380 24536 1 18265594551240754868 29004967 10 18190460652179673162 5943 1 11115967715426865757 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 105.87 2.21 1.27 0.65 0.3 0.38 -0.02 -0.8 0.24 -0.2 0 0.01 0 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 189.884 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 6 5 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 10 0.06 11 0.4 12 0.4 2 -0.68 3 -0.57 4 0.34 5 0.28 6 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 6 1 0 1 0 0 0 0 1 3