56618528 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 1 1 1 1 1 1 1 1 3 14 1 1 2 2 2 3 3 3 4 4 4 2 12 3 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 5 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -0.0009 0 -1.2597 1.2606 0 -1.3059 -1.3074 -2.1507 1.3069 1.3096 2.1509 -0.0008 1.3573 0.0177 -0.6883 -0.6867 0.0645 -0.7143 -1.7144 -0.1491 -0.7127 -1.7128 -0.1464 1.3242 -0.1242 0.36 -0.1179 -0.1179 1.454 -1.2122 0.259 0.2213 -1.2123 0.259 0.2213 -1.0961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 035FEE2000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.02.08 1.1698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 8790886284894939595 20096714 4 17400358344043462849 21015797 1 9870305445774720250 5943 1 11786500023944025586 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.02.08 76.45 1.45 1.19 0.64 0 0.38 0.02 -0.54 -0.09 0 -0.08 0 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 124.806 Shape Volume 7 1.8.1 OEShape openeye.com 2012.02.08 54.3 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 12 0.4 2 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 3 2 3 4 hydrophobe 4 1 0 1 0 0 0 1 1 1