1110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 13 8 14 7 8 6 7 9 10 8 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.8998 -2.8946 2.138 -2.1461 0.5381 -0.5344 1.9192 -1.9199 0.4392 0.4417 -0.436 -0.4342 3.7932 -3.7906 -0.874 0.8812 1.267 -1.2651 -0.5438 0.5341 0.0626 -0.062 -1.1857 -1.1642 1.1567 1.1747 -0.4688 0.4818 0.0114 0.0123 -0.0078 -0.0121 0.0053 -0.0057 -0.005 0.0016 -0.8775 0.9035 -0.9023 0.878 0.0145 0.0112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000045600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.1317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.564 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18410574002336608164 12932764 1 17385997360458373475 14325111 11 18410574010952916416 14390081 3 18341328972064869001 19973954 147 18410014368119428041 23552423 10 18260830422907385134 29004967 10 16558755619720695826 3248919 1 17274830142168174567 5460574 1 9295291642183417858 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 4.43 1.15 0.56 0 0 0 0 -0.01 0 0 0 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 265.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 86.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 2 3 7 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 10 1 -0.65 13 0.5 14 0.5 2 -0.65 3 -0.57 4 -0.57 5 0.06 6 0.06 7 0.66 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 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 0 0 0 0 1 1