444972 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 6 6 6 6 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 11 8 12 7 8 6 7 9 8 10 1 1 1 1 2 2 2 1 1 1 1 5 7 9 6 10 8 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 1.8166 -2.7358 1.8573 -0.7986 0.5582 -0.7761 1.4679 -1.3895 1.029 -1.4105 2.4203 -3.1938 -0.3326 -0.0859 -0.4747 -1.2906 1.2264 1.1186 0.0629 -0.2241 2.2034 1.9971 -1.1057 -0.9532 1.1897 0.0215 -1.0807 0.0077 -0.0555 -0.0301 -0.0541 0.0014 -0.0772 -0.0315 1.1745 0.0425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CA2C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.6059 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15310529 11 16732984227878607141 16714656 1 18337966609556250829 18185500 45 18113610196867496930 21040471 1 17761491387503154469 23552423 10 17970918751769438766 23552449 11 18339912835437475969 24536 1 18131070480071097445 29004967 10 17489586761958692512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 2.84 1.18 0.84 0.84 0.17 -0.04 -0.5 -0.02 0.1 0.02 -0.49 -0.1 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 275.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 84.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 0.15 11 0.5 12 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.14 6 -0.14 7 0.71 8 0.71 9 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 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 acceptor 3 1 3 7 anion 3 2 4 8 anion 8 0 0 0 1 1 0 0 1 1