737312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 6 7 7 8 8 9 9 10 5 4 5 7 5 6 14 6 8 11 9 12 10 13 10 15 16 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.7963 0.2204 1.876 -0.3252 1.632 0.674 -0.6193 -1.752 -1.9561 -2.546 0.6376 -0.1597 -2.1638 2.7825 -2.6169 -3.626 1.4568 0.3811 -1.1236 -0.8985 0.2762 -1.7931 1.4684 -1.0869 1.3228 -0.0032 -2.87 2.4493 -2.0892 -1.5747 2.1819 -0.0914 -0.0003 0.0003 -0.0002 0.0002 0.0002 -0.0001 0.0003 0 -0.0003 -0.0002 -0.0004 0.0004 0 -0.0005 -0.0005 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B402000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.8259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 14743200934480167485 12897270 3 18411419522478223373 14325111 11 18410575119376524480 16945 1 18194402182379966055 19973954 147 18339362946352832193 21040471 1 18410574028306936866 23402655 69 18340751682117584085 23552423 10 18335421214373621607 241688 4 16827562809276941603 2748010 2 18410014329474901783 369184 2 16153978149032890408 5084963 1 18201153235229754875 528886 8 18339075007576837801 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 199.68 3.6 1.91 0.61 0.9 0.16 0 -1.17 0 0.22 0 0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 422.789 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.1 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 16 1 -0.38 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.37 15 0.15 16 0.15 2 -0.28 3 -0.54 4 0.11 5 0.5 6 -0.04 7 -0.04 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 donor 5 2 3 4 5 6 rings 6 2 4 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 2