6581 1 2 3 4 5 6 7 8 9 8 8 6 6 6 1 1 1 1 1 1 2 3 3 3 5 5 4 9 4 4 5 6 7 8 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 -1.5601 -0.6543 0.7867 -0.5281 1.9558 0.784 2.8883 2.0117 -2.4282 -0.8029 1.2846 -0.5993 0.0687 0.0489 -1.6853 -0.5054 1.1318 -0.346 -0.0003 0.0001 0.0006 0.0001 -0.0004 0.0016 -0.0001 -0.0015 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019B500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.3501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.354 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9222963564069347427 16714656 1 18271251620064578622 20096714 4 18121502341097559736 21015797 1 9727338139253563635 21040471 1 17978510832319769088 29004967 10 18264213671746817163 5460574 1 9223238442308594306 5943 1 14750553389983147225 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 91.16 2.08 1.03 0.58 0.62 0.2 0 -0.2 0 -0.3 0 0.05 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 164.979 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 58.6 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 9 1 -0.65 2 -0.57 3 -0.14 4 0.71 5 -0.3 6 0.15 7 0.15 8 0.15 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 5 hydrophobe 3 1 2 4 anion 5 0 0 0 0 0 0 0 1 1