8079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 2 3 7 8 4 9 10 5 11 12 6 13 14 6 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.6964 -0.7059 1.4853 -1.4851 0.6721 -0.6628 0.6205 1.2373 -0.6303 -1.2535 2.3597 1.8605 -2.3593 -1.8604 1.2038 -1.1873 -1.2528 -1.2475 -0.0085 0.0027 1.2505 1.2555 -1.2901 -2.1536 -1.2847 -2.1442 0.0936 -0.1328 0.1112 -0.1189 2.1959 2.2049 -0.3007 0.301 0.115 -0.1155 0.0597 -0.0595 -1.3951 0.0107 1.3954 -0.0101 -0.5376 1.1378 0.5364 -1.1386 0.1161 -0.1154 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F8F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -3.8811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18266751366322220204 18185500 45 16103321041353974255 20096714 4 16320910703045346154 21040471 1 18410010996580429317 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 1.66 1.66 0.65 0 0 0 -0.02 0 0 0 0 -0.04 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 236.039 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 73.7 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 6 15 0.15 16 0.15 3 0.14 4 0.14 5 -0.29 6 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 1 2 3 4 5 6 rings 6 0 0 0 0 0 0 0 1 1