1045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 5 15 16 6 17 18 4 5 7 8 6 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.1257 -3.1163 0.646 -0.6714 1.8878 -1.8718 0.6775 0.668 -0.7095 -0.7034 1.873 1.8821 -1.8544 -1.8418 3.1397 3.1481 -3.1366 -3.1485 0.2481 -0.2239 0.372 -0.4103 -0.5221 0.5361 1.0221 1.0315 -1.0528 -1.0686 -1.1663 -1.1798 1.1884 1.1783 0.8691 0.8564 -0.8417 -0.8335 0.0054 0.0078 -0.0086 -0.0119 0.005 0.0024 -0.8926 0.8686 -0.9004 0.8653 0.8909 -0.8709 -0.8771 0.8891 0.8138 -0.8125 0.8184 -0.8087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000041500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -6.8619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14325111 11 18410855434400646983 14390081 3 18343017791907795712 16714656 1 18410855455991456653 29004967 10 16443070469476115160 5460574 1 9295287239841939462 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 113.52 4.7 0.76 0.59 0.07 0 0 -0.04 -0.02 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 190.929 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 75.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 12 11 13 3 10 9 5 7 8 4 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 8 1 -0.99 15 0.36 16 0.36 17 0.36 18 0.36 2 -0.99 5 0.27 6 0.27 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 4 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 0 0 0 0 0 0 0 1 1