10534703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 11 3 13 3 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 16 9 5 8 15 6 9 10 7 11 12 8 13 14 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 9 10 1 1 6 5 7 11 12 3 1 7 6 8 13 14 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -2.695 2.6693 1.4236 -0.6095 0.521 -0.0322 -1.1951 -1.6378 1.5557 0.9057 -0.4258 0.6956 -0.8643 -2.0072 -0.6441 3.3603 0.7781 -0.3957 1.4791 0.5377 -0.3427 -1.5721 -1.041 0.19 0.3666 -0.5404 -2.2693 -2.1166 -0.7425 -1.7682 1.3538 0.052 -0.1785 -0.1724 -0.5323 0.8584 0.7694 0.074 -0.7635 -0.0109 -0.0442 1.7737 0.8247 -0.535 -1.7632 -0.8382 1.4614 -0.7055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A0BF2F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.0552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 8358250411006035902 12423570 1 16757199562631075346 18185500 45 18341324522378322154 20096714 4 18261391173753005481 20653085 51 18262248801581624844 21040471 1 18271233976307258595 23552423 10 18338512049081344342 24536 1 18046053019981079546 29004967 10 17968380035207727018 369184 2 14764354812159382254 5084963 1 18412825798013607667 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 162.63 2.96 1.35 0.82 0.14 0.2 -0.05 -0.67 0.47 -0.03 0.15 -0.03 0.01 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 332.299 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 7 3 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.57 15 0.37 16 0.5 2 -0.65 3 -0.57 4 -0.73 5 0.36 7 0.06 8 0.57 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 9 anion 5 4 5 6 7 8 rings 9 3 1 2 0 0 0 2 1 3