The ligands in this test case are taken from the 
paper:


Insights into the Structural Basis of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 (CDK2) Inhibitors: Prediction of the Binding Modes and Potency of the inhibitors by Docking and ONIOM Calculations

J. Chem. Inf. Model., 2009, 49 (4), pp 886–899
DOI: 10.1021/ci8004034
Publication Date (Web): March 26, 2009

The ligands have been docked by constrained docking into the 1h1s receptor cdk2 structure. 

The ligands have been protonated with openeye tautomers -max 1 
The ligands have been charged with AM1BCC charges from Openeye using the molcharge program. 

versions:

QuacPac: molcharge
Copyright (C) 1997-2008
OpenEye Scientific Software, Inc.
Version: 1.3.1
Built:   20080707
OEChem version: 1.6.1 20080707
Platform: osx-10.5-g++4.0-x86

QuacPac: tautomers
Copyright (C) 1997-2008
OpenEye Scientific Software, Inc.
Version: 1.3.1
Built:   20080707
OEChem version: 1.6.1 20080707
Platform: osx-10.5-g++4.0-x86

Ki.txt contains the Ki -> ligand_ID mapping

the ligands are 1 mol2 file, or in separate mol2 files, with the filename == ligand_ID