5950 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 13 6 4 11 12 5 6 7 8 9 10 1 1 2 1 1 1 1 1 1 1 1 1 4 3 5 6 7 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 1.4573 1.2492 -1.4105 -0.7085 -1.3345 0.747 -0.7666 -0.858 -2.4023 -1.2248 -2.3916 -1.4071 2.4062 -1.0438 1.1165 1.1507 -0.1136 -1.2 0.0903 -0.3737 -2.1695 -1.3127 -0.9797 1.042 1.3875 -0.9341 0.2682 -0.4047 0.1821 0.3937 -0.4702 0.0308 1.4558 -0.2878 -0.2521 -1.5384 0.4376 -0.8099 0.0447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000173E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.5212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 10810435145306950879 16714656 1 17834121844547885910 20096714 4 18336274448292194721 21015797 1 9294747371048054674 21040471 1 18199189481819369609 24536 1 17822010959911299856 29004967 10 17974853083746877907 5943 1 14140374571562451139 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 106.76 1.92 1.35 0.68 0.03 0.06 -0.01 -0.14 -0.16 -0.16 -0.03 -0.04 -0.03 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 193.798 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 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.65 11 0.36 12 0.36 13 0.5 2 -0.57 3 -0.99 4 0.33 6 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 6 anion 6 1 1 0 0 0 0 0 1 1