10444 1 2 3 4 5 6 7 8 9 10 11 12 16 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 4 5 3 5 12 4 6 7 8 9 10 11 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 -1.3829 1.2349 0.6526 -0.8015 0.2969 0.7266 1.2054 -0.8854 -1.389 0.4859 0.4013 2.1463 -0.6132 -0.216 1.0273 1.0861 -1.2841 1.0466 1.8933 1.3722 1.7784 -1.6385 -2.1288 -0.3892 -0.0304 0.2468 -0.277 0.1675 -0.1069 -1.3723 0.1011 1.2206 -0.4411 -1.1256 0.5794 -0.1739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000028CC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9439409038009652915 16714656 1 18267597977300950636 20096714 4 17617945072266792895 21015797 1 9295296027381995821 21040471 1 17834114530133924845 5943 1 13458394654767256173 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 101.77 1.56 1.47 0.65 0.25 0.03 -0.01 -0.07 -0.06 -0.01 0.05 0.01 -0.02 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 177.307 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68.8 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 1 -0.46 12 0.36 2 -0.9 3 0.27 4 0.23 5 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 cation 1 2 donor 5 1 2 3 4 5 rings 5 0 0 0 0 0 0 0 1 1