changeset 8:dbb480e39d95 draft

Uploaded
author marcel
date Sat, 15 Dec 2012 13:15:46 -0500
parents bfab27640f5e
children 488032d372e1
files CADDSuite-1.5/._.DS_Store CADDSuite-1.5/._AntitargetRescorer CADDSuite-1.5/._AutoModel CADDSuite-1.5/._BindingDBCleaner CADDSuite-1.5/._CADDSuite-description.txt CADDSuite-1.5/._CombiLibGenerator CADDSuite-1.5/._ConstraintsFinder CADDSuite-1.5/._Converter CADDSuite-1.5/._DBExporter CADDSuite-1.5/._DBImporter CADDSuite-1.5/._DockResultMerger CADDSuite-1.5/._EvenSplit CADDSuite-1.5/._FeatureSelector CADDSuite-1.5/._GalaxyConfigGenerator CADDSuite-1.5/._GridBuilder CADDSuite-1.5/._IMGDock CADDSuite-1.5/._InputPartitioner CADDSuite-1.5/._InputReader CADDSuite-1.5/._InteractionConstraintDefiner CADDSuite-1.5/._LigCheck CADDSuite-1.5/._Ligand3DGenerator CADDSuite-1.5/._LigandFileSplitter CADDSuite-1.5/._ModelCreator CADDSuite-1.5/._MolCombine CADDSuite-1.5/._MolDepict CADDSuite-1.5/._MolFilter CADDSuite-1.5/._MolPredictor CADDSuite-1.5/._PDBCutter CADDSuite-1.5/._PDBDownload CADDSuite-1.5/._PartialChargesCopy CADDSuite-1.5/._PocketCutter CADDSuite-1.5/._PocketDetector CADDSuite-1.5/._Predictor CADDSuite-1.5/._PropertyModifier CADDSuite-1.5/._PropertyPlotter CADDSuite-1.5/._ProteinCheck CADDSuite-1.5/._ProteinProtonator CADDSuite-1.5/._README CADDSuite-1.5/._RMSDCalculator CADDSuite-1.5/._ScoreAnalyzer CADDSuite-1.5/._SimilarityAnalyzer CADDSuite-1.5/._SimpleRescorer CADDSuite-1.5/._SpatialConstraintDefiner CADDSuite-1.5/._SurfaceMatcher CADDSuite-1.5/._TaGRes CADDSuite-1.5/._TaGRes-train CADDSuite-1.5/._Validator CADDSuite-1.5/._VendorFinder CADDSuite-1.5/._WaterFinder CADDSuite-1.5/._bin CADDSuite-1.5/._changelog.txt CADDSuite-1.5/._data CADDSuite-1.5/._galaxyconfigs CADDSuite-1.5/._install.sh CADDSuite-1.5/._lib CADDSuite-1.5/._license.txt CADDSuite-1.5/._setPathes.sh CADDSuite-1.5/._suite_config.xml CADDSuite-1.5/AntitargetRescorer CADDSuite-1.5/AutoModel CADDSuite-1.5/BindingDBCleaner CADDSuite-1.5/CADDSuite-description.txt CADDSuite-1.5/CombiLibGenerator CADDSuite-1.5/ConstraintsFinder CADDSuite-1.5/Converter CADDSuite-1.5/DBExporter CADDSuite-1.5/DBImporter CADDSuite-1.5/DockResultMerger CADDSuite-1.5/EvenSplit CADDSuite-1.5/FeatureSelector CADDSuite-1.5/GalaxyConfigGenerator CADDSuite-1.5/GridBuilder CADDSuite-1.5/IMGDock CADDSuite-1.5/InputPartitioner CADDSuite-1.5/InputReader CADDSuite-1.5/InteractionConstraintDefiner CADDSuite-1.5/LigCheck CADDSuite-1.5/Ligand3DGenerator CADDSuite-1.5/LigandFileSplitter CADDSuite-1.5/ModelCreator CADDSuite-1.5/MolCombine CADDSuite-1.5/MolDepict CADDSuite-1.5/MolFilter CADDSuite-1.5/MolPredictor CADDSuite-1.5/PDBCutter CADDSuite-1.5/PDBDownload CADDSuite-1.5/PartialChargesCopy CADDSuite-1.5/PocketCutter CADDSuite-1.5/PocketDetector CADDSuite-1.5/Predictor CADDSuite-1.5/PropertyModifier CADDSuite-1.5/PropertyPlotter CADDSuite-1.5/ProteinCheck CADDSuite-1.5/ProteinProtonator CADDSuite-1.5/README CADDSuite-1.5/RMSDCalculator CADDSuite-1.5/ScoreAnalyzer CADDSuite-1.5/SimilarityAnalyzer CADDSuite-1.5/SimpleRescorer CADDSuite-1.5/SpatialConstraintDefiner CADDSuite-1.5/SurfaceMatcher CADDSuite-1.5/TaGRes CADDSuite-1.5/TaGRes-train CADDSuite-1.5/Validator CADDSuite-1.5/VendorFinder CADDSuite-1.5/WaterFinder CADDSuite-1.5/bin/._AntitargetRescorer.bin CADDSuite-1.5/bin/._AutoModel.bin CADDSuite-1.5/bin/._BindingDBCleaner.bin CADDSuite-1.5/bin/._CombiLibGenerator.bin CADDSuite-1.5/bin/._ConstraintsFinder.bin CADDSuite-1.5/bin/._Converter.bin CADDSuite-1.5/bin/._DBExporter.bin CADDSuite-1.5/bin/._DBImporter.bin CADDSuite-1.5/bin/._DockResultMerger.bin CADDSuite-1.5/bin/._EvenSplit.bin CADDSuite-1.5/bin/._FeatureSelector.bin CADDSuite-1.5/bin/._GalaxyConfigGenerator.bin CADDSuite-1.5/bin/._GridBuilder.bin CADDSuite-1.5/bin/._IMGDock.bin CADDSuite-1.5/bin/._InputPartitioner.bin CADDSuite-1.5/bin/._InputReader.bin CADDSuite-1.5/bin/._InteractionConstraintDefiner.bin CADDSuite-1.5/bin/._LigCheck.bin CADDSuite-1.5/bin/._Ligand3DGenerator.bin CADDSuite-1.5/bin/._LigandFileSplitter.bin CADDSuite-1.5/bin/._ModelCreator.bin CADDSuite-1.5/bin/._MolCombine.bin CADDSuite-1.5/bin/._MolDepict.bin CADDSuite-1.5/bin/._MolFilter.bin CADDSuite-1.5/bin/._MolPredictor.bin CADDSuite-1.5/bin/._PDBCutter.bin CADDSuite-1.5/bin/._PDBDownload.bin CADDSuite-1.5/bin/._PartialChargesCopy.bin CADDSuite-1.5/bin/._PocketCutter.bin CADDSuite-1.5/bin/._PocketDetector.bin CADDSuite-1.5/bin/._Predictor.bin CADDSuite-1.5/bin/._PropertyModifier.bin CADDSuite-1.5/bin/._PropertyPlotter.bin CADDSuite-1.5/bin/._ProteinCheck.bin CADDSuite-1.5/bin/._ProteinProtonator.bin CADDSuite-1.5/bin/._RMSDCalculator.bin CADDSuite-1.5/bin/._ScoreAnalyzer.bin CADDSuite-1.5/bin/._SimilarityAnalyzer.bin CADDSuite-1.5/bin/._SimpleRescorer.bin CADDSuite-1.5/bin/._SpatialConstraintDefiner.bin CADDSuite-1.5/bin/._SurfaceMatcher.bin CADDSuite-1.5/bin/._TaGRes-train.bin CADDSuite-1.5/bin/._TaGRes.bin CADDSuite-1.5/bin/._Validator.bin CADDSuite-1.5/bin/._VendorFinder.bin CADDSuite-1.5/bin/._WaterFinder.bin CADDSuite-1.5/bin/._convert CADDSuite-1.5/bin/._gnuplot 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CADDSuite-1.5/data/fragments/._PRO.db CADDSuite-1.5/data/fragments/._Pyrrole-Skeleton.db CADDSuite-1.5/data/fragments/._SER.db CADDSuite-1.5/data/fragments/._T.db CADDSuite-1.5/data/fragments/._THR.db CADDSuite-1.5/data/fragments/._TRP.db CADDSuite-1.5/data/fragments/._TYR.db CADDSuite-1.5/data/fragments/._U.db CADDSuite-1.5/data/fragments/._VAL.db CADDSuite-1.5/data/fragments/._ZN.db CADDSuite-1.5/data/fragments/._functionalGroups.smarts CADDSuite-1.5/data/fragments/A.db CADDSuite-1.5/data/fragments/ACE.db CADDSuite-1.5/data/fragments/ALA.db CADDSuite-1.5/data/fragments/ARG.db CADDSuite-1.5/data/fragments/ASN.db CADDSuite-1.5/data/fragments/ASP.db CADDSuite-1.5/data/fragments/Benzene-Skeleton.db CADDSuite-1.5/data/fragments/C.db CADDSuite-1.5/data/fragments/CA.db CADDSuite-1.5/data/fragments/CYS.db CADDSuite-1.5/data/fragments/Editing-Fragments.db CADDSuite-1.5/data/fragments/Fragments.db CADDSuite-1.5/data/fragments/G.db CADDSuite-1.5/data/fragments/GLN.db CADDSuite-1.5/data/fragments/GLU.db CADDSuite-1.5/data/fragments/GLY.db CADDSuite-1.5/data/fragments/HIS.db CADDSuite-1.5/data/fragments/HOH.db CADDSuite-1.5/data/fragments/ILE.db CADDSuite-1.5/data/fragments/Indole-Skeleton.db CADDSuite-1.5/data/fragments/LEU.db CADDSuite-1.5/data/fragments/LYS.db CADDSuite-1.5/data/fragments/MET.db CADDSuite-1.5/data/fragments/MG.db CADDSuite-1.5/data/fragments/MSE.db CADDSuite-1.5/data/fragments/NME.db CADDSuite-1.5/data/fragments/Names.Amber.db CADDSuite-1.5/data/fragments/Names.CHARMM.db CADDSuite-1.5/data/fragments/Names.DNA.db CADDSuite-1.5/data/fragments/Names.Discover.db CADDSuite-1.5/data/fragments/Names.Star.db CADDSuite-1.5/data/fragments/Names.XPLOR.db CADDSuite-1.5/data/fragments/PCA.db CADDSuite-1.5/data/fragments/PHE.db CADDSuite-1.5/data/fragments/PRO.db CADDSuite-1.5/data/fragments/Pyrrole-Skeleton.db CADDSuite-1.5/data/fragments/SER.db CADDSuite-1.5/data/fragments/T.db CADDSuite-1.5/data/fragments/THR.db CADDSuite-1.5/data/fragments/TRP.db CADDSuite-1.5/data/fragments/TYR.db CADDSuite-1.5/data/fragments/U.db CADDSuite-1.5/data/fragments/VAL.db CADDSuite-1.5/data/fragments/ZN.db CADDSuite-1.5/data/fragments/functionalGroups.smarts CADDSuite-1.5/data/gnuplot/._FreeSans.ttf CADDSuite-1.5/data/gnuplot/._prologue.ps CADDSuite-1.5/data/gnuplot/FreeSans.ttf CADDSuite-1.5/data/gnuplot/prologue.ps CADDSuite-1.5/galaxyconfigs/._confFiles.py CADDSuite-1.5/galaxyconfigs/._countResidues.sh CADDSuite-1.5/galaxyconfigs/._datatypes_conf.xml CADDSuite-1.5/galaxyconfigs/._molFiles.py CADDSuite-1.5/galaxyconfigs/._tool_conf.xml CADDSuite-1.5/galaxyconfigs/._tools CADDSuite-1.5/galaxyconfigs/confFiles.py CADDSuite-1.5/galaxyconfigs/countResidues.sh CADDSuite-1.5/galaxyconfigs/datatypes_conf.xml CADDSuite-1.5/galaxyconfigs/molFiles.py CADDSuite-1.5/galaxyconfigs/tool_conf.xml CADDSuite-1.5/galaxyconfigs/tools/._AntitargetRescorer.xml CADDSuite-1.5/galaxyconfigs/tools/._AutoModel.xml CADDSuite-1.5/galaxyconfigs/tools/._BindingDBCleaner.xml CADDSuite-1.5/galaxyconfigs/tools/._CombiLibGenerator.xml CADDSuite-1.5/galaxyconfigs/tools/._ConstraintsFinder.xml CADDSuite-1.5/galaxyconfigs/tools/._Converter.xml CADDSuite-1.5/galaxyconfigs/tools/._DBExporter.xml CADDSuite-1.5/galaxyconfigs/tools/._DBImporter.xml CADDSuite-1.5/galaxyconfigs/tools/._DockResultMerger.xml CADDSuite-1.5/galaxyconfigs/tools/._EvenSplit.xml CADDSuite-1.5/galaxyconfigs/tools/._FeatureSelector.xml CADDSuite-1.5/galaxyconfigs/tools/._GalaxyConfigGenerator.xml CADDSuite-1.5/galaxyconfigs/tools/._GridBuilder.xml CADDSuite-1.5/galaxyconfigs/tools/._IMGDock.xml CADDSuite-1.5/galaxyconfigs/tools/._InputPartitioner.xml CADDSuite-1.5/galaxyconfigs/tools/._InputReader.xml CADDSuite-1.5/galaxyconfigs/tools/._InteractionConstraintDefiner.xml CADDSuite-1.5/galaxyconfigs/tools/._LigCheck.xml CADDSuite-1.5/galaxyconfigs/tools/._Ligand3DGenerator.xml CADDSuite-1.5/galaxyconfigs/tools/._LigandFileSplitter.xml CADDSuite-1.5/galaxyconfigs/tools/._ModelCreator.xml CADDSuite-1.5/galaxyconfigs/tools/._MolCombine.xml CADDSuite-1.5/galaxyconfigs/tools/._MolDepict.xml CADDSuite-1.5/galaxyconfigs/tools/._MolFilter.xml CADDSuite-1.5/galaxyconfigs/tools/._MolPredictor.xml CADDSuite-1.5/galaxyconfigs/tools/._PDBCutter.xml CADDSuite-1.5/galaxyconfigs/tools/._PDBDownload.xml CADDSuite-1.5/galaxyconfigs/tools/._PartialChargesCopy.xml CADDSuite-1.5/galaxyconfigs/tools/._PocketCutter.xml CADDSuite-1.5/galaxyconfigs/tools/._PocketDetector.xml CADDSuite-1.5/galaxyconfigs/tools/._Predictor.xml CADDSuite-1.5/galaxyconfigs/tools/._PropertyModifier.xml CADDSuite-1.5/galaxyconfigs/tools/._PropertyPlotter.xml CADDSuite-1.5/galaxyconfigs/tools/._ProteinCheck.xml CADDSuite-1.5/galaxyconfigs/tools/._ProteinProtonator.xml CADDSuite-1.5/galaxyconfigs/tools/._RMSDCalculator.xml CADDSuite-1.5/galaxyconfigs/tools/._ScoreAnalyzer.xml CADDSuite-1.5/galaxyconfigs/tools/._SimilarityAnalyzer.xml CADDSuite-1.5/galaxyconfigs/tools/._SimpleRescorer.xml CADDSuite-1.5/galaxyconfigs/tools/._SpatialConstraintDefiner.xml CADDSuite-1.5/galaxyconfigs/tools/._SurfaceMatcher.xml CADDSuite-1.5/galaxyconfigs/tools/._TaGRes-train.xml CADDSuite-1.5/galaxyconfigs/tools/._TaGRes.xml CADDSuite-1.5/galaxyconfigs/tools/._Validator.xml CADDSuite-1.5/galaxyconfigs/tools/._VendorFinder.xml CADDSuite-1.5/galaxyconfigs/tools/._WaterFinder.xml CADDSuite-1.5/galaxyconfigs/tools/._upload.xml CADDSuite-1.5/galaxyconfigs/tools/AntitargetRescorer.xml CADDSuite-1.5/galaxyconfigs/tools/AutoModel.xml CADDSuite-1.5/galaxyconfigs/tools/BindingDBCleaner.xml CADDSuite-1.5/galaxyconfigs/tools/CombiLibGenerator.xml CADDSuite-1.5/galaxyconfigs/tools/ConstraintsFinder.xml CADDSuite-1.5/galaxyconfigs/tools/Converter.xml CADDSuite-1.5/galaxyconfigs/tools/DBExporter.xml CADDSuite-1.5/galaxyconfigs/tools/DBImporter.xml CADDSuite-1.5/galaxyconfigs/tools/DockResultMerger.xml CADDSuite-1.5/galaxyconfigs/tools/EvenSplit.xml CADDSuite-1.5/galaxyconfigs/tools/FeatureSelector.xml CADDSuite-1.5/galaxyconfigs/tools/GalaxyConfigGenerator.xml CADDSuite-1.5/galaxyconfigs/tools/GridBuilder.xml CADDSuite-1.5/galaxyconfigs/tools/IMGDock.xml CADDSuite-1.5/galaxyconfigs/tools/InputPartitioner.xml CADDSuite-1.5/galaxyconfigs/tools/InputReader.xml CADDSuite-1.5/galaxyconfigs/tools/InteractionConstraintDefiner.xml CADDSuite-1.5/galaxyconfigs/tools/LigCheck.xml CADDSuite-1.5/galaxyconfigs/tools/Ligand3DGenerator.xml CADDSuite-1.5/galaxyconfigs/tools/LigandFileSplitter.xml CADDSuite-1.5/galaxyconfigs/tools/ModelCreator.xml CADDSuite-1.5/galaxyconfigs/tools/MolCombine.xml CADDSuite-1.5/galaxyconfigs/tools/MolDepict.xml CADDSuite-1.5/galaxyconfigs/tools/MolFilter.xml CADDSuite-1.5/galaxyconfigs/tools/MolPredictor.xml CADDSuite-1.5/galaxyconfigs/tools/PDBCutter.xml CADDSuite-1.5/galaxyconfigs/tools/PDBDownload.xml CADDSuite-1.5/galaxyconfigs/tools/PartialChargesCopy.xml CADDSuite-1.5/galaxyconfigs/tools/PocketCutter.xml CADDSuite-1.5/galaxyconfigs/tools/PocketDetector.xml CADDSuite-1.5/galaxyconfigs/tools/Predictor.xml CADDSuite-1.5/galaxyconfigs/tools/PropertyModifier.xml CADDSuite-1.5/galaxyconfigs/tools/PropertyPlotter.xml CADDSuite-1.5/galaxyconfigs/tools/ProteinCheck.xml CADDSuite-1.5/galaxyconfigs/tools/ProteinProtonator.xml CADDSuite-1.5/galaxyconfigs/tools/RMSDCalculator.xml CADDSuite-1.5/galaxyconfigs/tools/ScoreAnalyzer.xml CADDSuite-1.5/galaxyconfigs/tools/SimilarityAnalyzer.xml CADDSuite-1.5/galaxyconfigs/tools/SimpleRescorer.xml CADDSuite-1.5/galaxyconfigs/tools/SpatialConstraintDefiner.xml CADDSuite-1.5/galaxyconfigs/tools/SurfaceMatcher.xml CADDSuite-1.5/galaxyconfigs/tools/TaGRes-train.xml CADDSuite-1.5/galaxyconfigs/tools/TaGRes.xml CADDSuite-1.5/galaxyconfigs/tools/Validator.xml CADDSuite-1.5/galaxyconfigs/tools/VendorFinder.xml CADDSuite-1.5/galaxyconfigs/tools/WaterFinder.xml CADDSuite-1.5/galaxyconfigs/tools/upload.xml CADDSuite-1.5/install.sh CADDSuite-1.5/lib/._.DS_Store CADDSuite-1.5/lib/._libBALL.1.4.dylib CADDSuite-1.5/lib/._libQtCore.dylib CADDSuite-1.5/lib/._libQtNetwork.dylib CADDSuite-1.5/lib/._libQtSql.dylib CADDSuite-1.5/lib/._libQtXml.dylib CADDSuite-1.5/lib/._libboost_iostreams.dylib CADDSuite-1.5/lib/._libboost_regex.dylib CADDSuite-1.5/lib/._libboost_system.dylib CADDSuite-1.5/lib/._libboost_thread.dylib CADDSuite-1.5/lib/._libgsl.dylib CADDSuite-1.5/lib/._libgslcblas.dylib CADDSuite-1.5/lib/._libinchi.0.dylib CADDSuite-1.5/lib/._libmysqlclient.18.dylib CADDSuite-1.5/lib/._libopenbabel.4.dylib CADDSuite-1.5/lib/._libopenbabel.dylib CADDSuite-1.5/lib/._openbabel CADDSuite-1.5/lib/._plugins CADDSuite-1.5/lib/libBALL.1.4.dylib CADDSuite-1.5/lib/libQtCore.dylib CADDSuite-1.5/lib/libQtNetwork.dylib CADDSuite-1.5/lib/libQtSql.dylib CADDSuite-1.5/lib/libQtXml.dylib CADDSuite-1.5/lib/libboost_iostreams.dylib CADDSuite-1.5/lib/libboost_regex.dylib CADDSuite-1.5/lib/libboost_system.dylib CADDSuite-1.5/lib/libboost_thread.dylib CADDSuite-1.5/lib/libgsl.dylib CADDSuite-1.5/lib/libgslcblas.dylib CADDSuite-1.5/lib/libinchi.0.dylib CADDSuite-1.5/lib/libmysqlclient.18.dylib CADDSuite-1.5/lib/libopenbabel.4.dylib CADDSuite-1.5/lib/libopenbabel.dylib CADDSuite-1.5/lib/openbabel/._APIInterface.so CADDSuite-1.5/lib/openbabel/._CSRformat.so CADDSuite-1.5/lib/openbabel/._MCDLformat.so CADDSuite-1.5/lib/openbabel/._MNAformat.so CADDSuite-1.5/lib/openbabel/._PQSformat.so CADDSuite-1.5/lib/openbabel/._abinitformat.so CADDSuite-1.5/lib/openbabel/._acrformat.so CADDSuite-1.5/lib/openbabel/._adfformat.so CADDSuite-1.5/lib/openbabel/._alchemyformat.so CADDSuite-1.5/lib/openbabel/._amberformat.so CADDSuite-1.5/lib/openbabel/._balstformat.so CADDSuite-1.5/lib/openbabel/._bgfformat.so CADDSuite-1.5/lib/openbabel/._boxformat.so CADDSuite-1.5/lib/openbabel/._cacaoformat.so CADDSuite-1.5/lib/openbabel/._cacheformat.so CADDSuite-1.5/lib/openbabel/._carformat.so CADDSuite-1.5/lib/openbabel/._castepformat.so CADDSuite-1.5/lib/openbabel/._cccformat.so CADDSuite-1.5/lib/openbabel/._cdxmlformat.so CADDSuite-1.5/lib/openbabel/._chem3dformat.so CADDSuite-1.5/lib/openbabel/._chemdrawcdx.so CADDSuite-1.5/lib/openbabel/._chemdrawct.so CADDSuite-1.5/lib/openbabel/._chemkinformat.so CADDSuite-1.5/lib/openbabel/._chemtoolformat.so CADDSuite-1.5/lib/openbabel/._cifformat.so CADDSuite-1.5/lib/openbabel/._cmlformat.so CADDSuite-1.5/lib/openbabel/._cmlreactformat.so CADDSuite-1.5/lib/openbabel/._copyformat.so CADDSuite-1.5/lib/openbabel/._crkformat.so CADDSuite-1.5/lib/openbabel/._cssrformat.so CADDSuite-1.5/lib/openbabel/._dlpolyformat.so CADDSuite-1.5/lib/openbabel/._dmolformat.so CADDSuite-1.5/lib/openbabel/._fastaformat.so CADDSuite-1.5/lib/openbabel/._fastsearchformat.so CADDSuite-1.5/lib/openbabel/._fchkformat.so CADDSuite-1.5/lib/openbabel/._featformat.so CADDSuite-1.5/lib/openbabel/._fhformat.so CADDSuite-1.5/lib/openbabel/._fhiaimsformat.so CADDSuite-1.5/lib/openbabel/._fingerprintformat.so 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CADDSuite-1.5/lib/openbabel/MCDLformat.so CADDSuite-1.5/lib/openbabel/MNAformat.so CADDSuite-1.5/lib/openbabel/PQSformat.so CADDSuite-1.5/lib/openbabel/abinitformat.so CADDSuite-1.5/lib/openbabel/acrformat.so CADDSuite-1.5/lib/openbabel/adfformat.so CADDSuite-1.5/lib/openbabel/alchemyformat.so CADDSuite-1.5/lib/openbabel/amberformat.so CADDSuite-1.5/lib/openbabel/balstformat.so CADDSuite-1.5/lib/openbabel/bgfformat.so CADDSuite-1.5/lib/openbabel/boxformat.so CADDSuite-1.5/lib/openbabel/cacaoformat.so CADDSuite-1.5/lib/openbabel/cacheformat.so CADDSuite-1.5/lib/openbabel/carformat.so CADDSuite-1.5/lib/openbabel/castepformat.so CADDSuite-1.5/lib/openbabel/cccformat.so CADDSuite-1.5/lib/openbabel/cdxmlformat.so CADDSuite-1.5/lib/openbabel/chem3dformat.so CADDSuite-1.5/lib/openbabel/chemdrawcdx.so CADDSuite-1.5/lib/openbabel/chemdrawct.so CADDSuite-1.5/lib/openbabel/chemkinformat.so CADDSuite-1.5/lib/openbabel/chemtoolformat.so CADDSuite-1.5/lib/openbabel/cifformat.so 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CADDSuite-1.6/data/OpenBabel/element.h CADDSuite-1.6/data/OpenBabel/element.txt CADDSuite-1.6/data/OpenBabel/fragments.txt CADDSuite-1.6/data/OpenBabel/gaff.dat CADDSuite-1.6/data/OpenBabel/gaff.prm CADDSuite-1.6/data/OpenBabel/genheaders.sh CADDSuite-1.6/data/OpenBabel/ghemical.prm CADDSuite-1.6/data/OpenBabel/isotope-small.txt CADDSuite-1.6/data/OpenBabel/isotope.h CADDSuite-1.6/data/OpenBabel/isotope.txt CADDSuite-1.6/data/OpenBabel/logp.txt CADDSuite-1.6/data/OpenBabel/mm2.prm CADDSuite-1.6/data/OpenBabel/mmff94.ff CADDSuite-1.6/data/OpenBabel/mmff94s.ff CADDSuite-1.6/data/OpenBabel/mmffang.par CADDSuite-1.6/data/OpenBabel/mmffbndk.par CADDSuite-1.6/data/OpenBabel/mmffbond.par CADDSuite-1.6/data/OpenBabel/mmffchg.par CADDSuite-1.6/data/OpenBabel/mmffdef.par CADDSuite-1.6/data/OpenBabel/mmffdfsb.par CADDSuite-1.6/data/OpenBabel/mmffoop.par CADDSuite-1.6/data/OpenBabel/mmffpbci.par CADDSuite-1.6/data/OpenBabel/mmffprop.par CADDSuite-1.6/data/OpenBabel/mmffs_oop.par 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CADDSuite-1.6/galaxyconfigs/tools/WaterFinder.xml CADDSuite-1.6/galaxyconfigs/tools/upload.xml CADDSuite-1.6/install.sh CADDSuite-1.6/lib/.DS_Store CADDSuite-1.6/lib/._.DS_Store CADDSuite-1.6/lib/._libQtCore.dylib CADDSuite-1.6/lib/._libQtNetwork.dylib CADDSuite-1.6/lib/._libQtSql.dylib CADDSuite-1.6/lib/._libQtXml.dylib CADDSuite-1.6/lib/._libboost_iostreams.dylib CADDSuite-1.6/lib/._libboost_regex.dylib CADDSuite-1.6/lib/._libboost_system.dylib CADDSuite-1.6/lib/._libboost_thread.dylib CADDSuite-1.6/lib/._libgsl.dylib CADDSuite-1.6/lib/._libgslcblas.dylib CADDSuite-1.6/lib/._libmysqlclient.18.dylib CADDSuite-1.6/lib/libBALL.1.4.dylib CADDSuite-1.6/lib/libMagickCore.5.dylib CADDSuite-1.6/lib/libMagickWand.5.dylib CADDSuite-1.6/lib/libQtCore.dylib CADDSuite-1.6/lib/libQtNetwork.dylib CADDSuite-1.6/lib/libQtSql.dylib CADDSuite-1.6/lib/libQtXml.dylib CADDSuite-1.6/lib/libboost_iostreams.dylib CADDSuite-1.6/lib/libboost_regex.dylib CADDSuite-1.6/lib/libboost_system.dylib CADDSuite-1.6/lib/libboost_thread.dylib CADDSuite-1.6/lib/libgsl.dylib CADDSuite-1.6/lib/libgslcblas.dylib CADDSuite-1.6/lib/libmysqlclient.18.dylib CADDSuite-1.6/lib/libopenbabel.4.dylib CADDSuite-1.6/lib/openbabel/APIInterface.so CADDSuite-1.6/lib/openbabel/CSRformat.so CADDSuite-1.6/lib/openbabel/MCDLformat.so CADDSuite-1.6/lib/openbabel/MNAformat.so CADDSuite-1.6/lib/openbabel/PQSformat.so CADDSuite-1.6/lib/openbabel/abinitformat.so CADDSuite-1.6/lib/openbabel/acrformat.so CADDSuite-1.6/lib/openbabel/adfformat.so CADDSuite-1.6/lib/openbabel/alchemyformat.so CADDSuite-1.6/lib/openbabel/amberformat.so CADDSuite-1.6/lib/openbabel/balstformat.so CADDSuite-1.6/lib/openbabel/bgfformat.so CADDSuite-1.6/lib/openbabel/boxformat.so CADDSuite-1.6/lib/openbabel/cacaoformat.so CADDSuite-1.6/lib/openbabel/cacheformat.so CADDSuite-1.6/lib/openbabel/carformat.so CADDSuite-1.6/lib/openbabel/castepformat.so CADDSuite-1.6/lib/openbabel/cccformat.so CADDSuite-1.6/lib/openbabel/cdxmlformat.so CADDSuite-1.6/lib/openbabel/chem3dformat.so CADDSuite-1.6/lib/openbabel/chemdrawcdx.so CADDSuite-1.6/lib/openbabel/chemdrawct.so CADDSuite-1.6/lib/openbabel/chemkinformat.so CADDSuite-1.6/lib/openbabel/chemtoolformat.so CADDSuite-1.6/lib/openbabel/cifformat.so CADDSuite-1.6/lib/openbabel/cmlformat.so CADDSuite-1.6/lib/openbabel/cmlreactformat.so CADDSuite-1.6/lib/openbabel/copyformat.so CADDSuite-1.6/lib/openbabel/crkformat.so CADDSuite-1.6/lib/openbabel/cssrformat.so CADDSuite-1.6/lib/openbabel/dlpolyformat.so CADDSuite-1.6/lib/openbabel/dmolformat.so CADDSuite-1.6/lib/openbabel/fastaformat.so CADDSuite-1.6/lib/openbabel/fastsearchformat.so CADDSuite-1.6/lib/openbabel/fchkformat.so CADDSuite-1.6/lib/openbabel/featformat.so CADDSuite-1.6/lib/openbabel/fhformat.so CADDSuite-1.6/lib/openbabel/fhiaimsformat.so CADDSuite-1.6/lib/openbabel/fingerprintformat.so CADDSuite-1.6/lib/openbabel/freefracformat.so CADDSuite-1.6/lib/openbabel/gamessformat.so CADDSuite-1.6/lib/openbabel/gamessukformat.so CADDSuite-1.6/lib/openbabel/gausscubeformat.so CADDSuite-1.6/lib/openbabel/gaussformat.so CADDSuite-1.6/lib/openbabel/gausszmatformat.so CADDSuite-1.6/lib/openbabel/ghemicalformat.so CADDSuite-1.6/lib/openbabel/groformat.so CADDSuite-1.6/lib/openbabel/gromos96format.so CADDSuite-1.6/lib/openbabel/gulpformat.so CADDSuite-1.6/lib/openbabel/hinformat.so CADDSuite-1.6/lib/openbabel/inchiformat.so CADDSuite-1.6/lib/openbabel/jaguarformat.so CADDSuite-1.6/lib/openbabel/mdlformat.so CADDSuite-1.6/lib/openbabel/mmcifformat.so CADDSuite-1.6/lib/openbabel/mmodformat.so CADDSuite-1.6/lib/openbabel/mol2format.so CADDSuite-1.6/lib/openbabel/moldenformat.so CADDSuite-1.6/lib/openbabel/molproformat.so CADDSuite-1.6/lib/openbabel/molreport.so CADDSuite-1.6/lib/openbabel/mopacformat.so CADDSuite-1.6/lib/openbabel/mpdformat.so CADDSuite-1.6/lib/openbabel/mpqcformat.so CADDSuite-1.6/lib/openbabel/msiformat.so CADDSuite-1.6/lib/openbabel/msmsformat.so CADDSuite-1.6/lib/openbabel/nulformat.so CADDSuite-1.6/lib/openbabel/nwchemformat.so CADDSuite-1.6/lib/openbabel/opendxformat.so CADDSuite-1.6/lib/openbabel/outformat.so CADDSuite-1.6/lib/openbabel/pcmodelformat.so CADDSuite-1.6/lib/openbabel/pdbformat.so CADDSuite-1.6/lib/openbabel/pdbqtformat.so CADDSuite-1.6/lib/openbabel/plugin_charges.so CADDSuite-1.6/lib/openbabel/plugin_descriptors.so CADDSuite-1.6/lib/openbabel/plugin_fingerprints.so CADDSuite-1.6/lib/openbabel/plugin_forcefields.so CADDSuite-1.6/lib/openbabel/plugin_ops.so CADDSuite-1.6/lib/openbabel/pngformat.so CADDSuite-1.6/lib/openbabel/povrayformat.so CADDSuite-1.6/lib/openbabel/pqrformat.so CADDSuite-1.6/lib/openbabel/pubchem.so CADDSuite-1.6/lib/openbabel/pwscfformat.so CADDSuite-1.6/lib/openbabel/qchemformat.so CADDSuite-1.6/lib/openbabel/reportformat.so CADDSuite-1.6/lib/openbabel/rsmiformat.so CADDSuite-1.6/lib/openbabel/rxnformat.so CADDSuite-1.6/lib/openbabel/shelxformat.so CADDSuite-1.6/lib/openbabel/smilesformat.so CADDSuite-1.6/lib/openbabel/svgformat.so CADDSuite-1.6/lib/openbabel/textformat.so CADDSuite-1.6/lib/openbabel/thermoformat.so CADDSuite-1.6/lib/openbabel/tinkerformat.so CADDSuite-1.6/lib/openbabel/titleformat.so CADDSuite-1.6/lib/openbabel/turbomoleformat.so CADDSuite-1.6/lib/openbabel/unichemformat.so CADDSuite-1.6/lib/openbabel/vaspformat.so CADDSuite-1.6/lib/openbabel/viewmolformat.so CADDSuite-1.6/lib/openbabel/xedformat.so CADDSuite-1.6/lib/openbabel/xmlformat.so CADDSuite-1.6/lib/openbabel/xsfformat.so CADDSuite-1.6/lib/openbabel/xyzformat.so CADDSuite-1.6/lib/openbabel/yasaraformat.so CADDSuite-1.6/lib/openbabel/zindoformat.so CADDSuite-1.6/license.txt CADDSuite-1.6/setPathes.sh CADDSuite-1.6/suite_config.xml
diffstat 1264 files changed, 90551 insertions(+), 90560 deletions(-) [+]
line wrap: on
line diff
Binary file CADDSuite-1.5/._.DS_Store has changed
Binary file CADDSuite-1.5/._AntitargetRescorer has changed
Binary file CADDSuite-1.5/._AutoModel has changed
Binary file CADDSuite-1.5/._BindingDBCleaner has changed
Binary file CADDSuite-1.5/._CADDSuite-description.txt has changed
Binary file CADDSuite-1.5/._CombiLibGenerator has changed
Binary file CADDSuite-1.5/._ConstraintsFinder has changed
Binary file CADDSuite-1.5/._Converter has changed
Binary file CADDSuite-1.5/._DBExporter has changed
Binary file CADDSuite-1.5/._DBImporter has changed
Binary file CADDSuite-1.5/._DockResultMerger has changed
Binary file CADDSuite-1.5/._EvenSplit has changed
Binary file CADDSuite-1.5/._FeatureSelector has changed
Binary file CADDSuite-1.5/._GalaxyConfigGenerator has changed
Binary file CADDSuite-1.5/._GridBuilder has changed
Binary file CADDSuite-1.5/._IMGDock has changed
Binary file CADDSuite-1.5/._InputPartitioner has changed
Binary file CADDSuite-1.5/._InputReader has changed
Binary file CADDSuite-1.5/._InteractionConstraintDefiner has changed
Binary file CADDSuite-1.5/._LigCheck has changed
Binary file CADDSuite-1.5/._Ligand3DGenerator has changed
Binary file CADDSuite-1.5/._LigandFileSplitter has changed
Binary file CADDSuite-1.5/._ModelCreator has changed
Binary file CADDSuite-1.5/._MolCombine has changed
Binary file CADDSuite-1.5/._MolDepict has changed
Binary file CADDSuite-1.5/._MolFilter has changed
Binary file CADDSuite-1.5/._MolPredictor has changed
Binary file CADDSuite-1.5/._PDBCutter has changed
Binary file CADDSuite-1.5/._PDBDownload has changed
Binary file CADDSuite-1.5/._PartialChargesCopy has changed
Binary file CADDSuite-1.5/._PocketCutter has changed
Binary file CADDSuite-1.5/._PocketDetector has changed
Binary file CADDSuite-1.5/._Predictor has changed
Binary file CADDSuite-1.5/._PropertyModifier has changed
Binary file CADDSuite-1.5/._PropertyPlotter has changed
Binary file CADDSuite-1.5/._ProteinCheck has changed
Binary file CADDSuite-1.5/._ProteinProtonator has changed
Binary file CADDSuite-1.5/._README has changed
Binary file CADDSuite-1.5/._RMSDCalculator has changed
Binary file CADDSuite-1.5/._ScoreAnalyzer has changed
Binary file CADDSuite-1.5/._SimilarityAnalyzer has changed
Binary file CADDSuite-1.5/._SimpleRescorer has changed
Binary file CADDSuite-1.5/._SpatialConstraintDefiner has changed
Binary file CADDSuite-1.5/._SurfaceMatcher has changed
Binary file CADDSuite-1.5/._TaGRes has changed
Binary file CADDSuite-1.5/._TaGRes-train has changed
Binary file CADDSuite-1.5/._Validator has changed
Binary file CADDSuite-1.5/._VendorFinder has changed
Binary file CADDSuite-1.5/._WaterFinder has changed
Binary file CADDSuite-1.5/._bin has changed
Binary file CADDSuite-1.5/._changelog.txt has changed
Binary file CADDSuite-1.5/._data has changed
Binary file CADDSuite-1.5/._galaxyconfigs has changed
Binary file CADDSuite-1.5/._install.sh has changed
Binary file CADDSuite-1.5/._lib has changed
Binary file CADDSuite-1.5/._license.txt has changed
Binary file CADDSuite-1.5/._setPathes.sh has changed
Binary file CADDSuite-1.5/._suite_config.xml has changed
--- a/CADDSuite-1.5/AntitargetRescorer	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/AntitargetRescorer.bin "$@" 
--- a/CADDSuite-1.5/AutoModel	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/AutoModel.bin "$@" 
--- a/CADDSuite-1.5/BindingDBCleaner	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/BindingDBCleaner.bin "$@" 
--- a/CADDSuite-1.5/CADDSuite-description.txt	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,63 +0,0 @@
-This package contains tools belonging to
-CADDSuite: A flexible and open framework for Computer-Aided Drug Design
-
-There are tools for the following tasks:
-
-Get Data:
-	- CombiLibGenerator: generate R-group decorated ligands
-	- DBExporter: fetch (filtered) molecules from DB
-
-Preparation of input:
-	- PDBCutter: separate ligand and receptor
-	- ProteinProtonator: protonate protein structures
-	- BindingDBCleaner: fix data from bindingdb.org
-	- EvenSplit: generate splits w/ equal property range
-	- PropertyModifier: modify property tags
-	- LigandFileSplitter: split molecule files
-	- Ligand3DGenerator: generate 3D coordinates for small molecules
-
-Structure checks and evaluations:
-	- ProteinCheck: evaluate protein quality
-	- LigCheck: chemical sanity check for ligands
-
-QuEasy (QSAR):
-	- InputReader: read molecules and generate features
-	- ModelCreator: create a QSAR model
-	- FeatureSelector: automatically select features of a QSAR model
-	- Validator: evaluate quality of a QSAR model
-	- MolPredictor: predict molecule activities with QSAR model
-	- AutoModel: automatically find best QSAR model
-
-Docking:
-	- WaterFinder: find strongly bound water molecules
-	- SpatialConstraintDefiner: define spatial constraint
-	- InteractionConstraintDefiner: define interaction constraint
-	- ConstraintsFinder: find strongly interacting residues
-	- PocketDetector: detect ligand binding pocket
-	- GridBuilder: precalculate grids for docking
-	- IMGDock: run Iterative Multi-Greedy Docking
-
-Rescoring:
-	- SimpleRescorer: rescore docking results 
-	- TaGRes-train: Target-specific Grid-Rescoring, training
-	- TaGRes: Target-specific Grid-Rescoring
-	- PocketCutter: cut binding pocket surface
-	- SurfaceMatcher: match two protein surfaces onto each other
-	- AntitargetRescoring: rescore w/ respect to antitarget
-
-Analysis:
-	- ScoreAnalyzer: generate ROC or enrichment plots
-	- SimilarityAnalyzer: analyze similarity between two molecule sets
-	- PropertyPlotter: plot molecule properties
-	- RMSDCalculator: calculate RMSD between conformations
-	- VendorFinder: search vendors for compounds
-
-Convert, combine and store:
-	- DockResultMerger: merge docking output files and/or filter them
-	- MolCombine: combine molecular files
-	- DBImporter: import molecules into DB
-	- Converter: interconvert molecular file-formats
-	- MolDepict: generate structure diagrams
-	- VendorFinder: search vendors for compounds
-
-For more information about an individual tool, please call the tool without any parameters (or with '-help').
--- a/CADDSuite-1.5/CombiLibGenerator	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/CombiLibGenerator.bin "$@" 
--- a/CADDSuite-1.5/ConstraintsFinder	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ConstraintsFinder.bin "$@" 
--- a/CADDSuite-1.5/Converter	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/Converter.bin "$@" 
--- a/CADDSuite-1.5/DBExporter	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/DBExporter.bin "$@" 
--- a/CADDSuite-1.5/DBImporter	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/DBImporter.bin "$@" 
--- a/CADDSuite-1.5/DockResultMerger	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/DockResultMerger.bin "$@" 
--- a/CADDSuite-1.5/EvenSplit	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/EvenSplit.bin "$@" 
--- a/CADDSuite-1.5/FeatureSelector	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/FeatureSelector.bin "$@" 
--- a/CADDSuite-1.5/GalaxyConfigGenerator	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/GalaxyConfigGenerator.bin "$@" 
--- a/CADDSuite-1.5/GridBuilder	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/GridBuilder.bin "$@" 
--- a/CADDSuite-1.5/IMGDock	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/IMGDock.bin "$@" 
--- a/CADDSuite-1.5/InputPartitioner	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/InputPartitioner.bin "$@" 
--- a/CADDSuite-1.5/InputReader	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/InputReader.bin "$@" 
--- a/CADDSuite-1.5/InteractionConstraintDefiner	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/InteractionConstraintDefiner.bin "$@" 
--- a/CADDSuite-1.5/LigCheck	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/LigCheck.bin "$@" 
--- a/CADDSuite-1.5/Ligand3DGenerator	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/Ligand3DGenerator.bin "$@" 
--- a/CADDSuite-1.5/LigandFileSplitter	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/LigandFileSplitter.bin "$@" 
--- a/CADDSuite-1.5/ModelCreator	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ModelCreator.bin "$@" 
--- a/CADDSuite-1.5/MolCombine	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/MolCombine.bin "$@" 
--- a/CADDSuite-1.5/MolDepict	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/MolDepict.bin "$@" 
--- a/CADDSuite-1.5/MolFilter	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/MolFilter.bin "$@" 
--- a/CADDSuite-1.5/MolPredictor	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/MolPredictor.bin "$@" 
--- a/CADDSuite-1.5/PDBCutter	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PDBCutter.bin "$@" 
--- a/CADDSuite-1.5/PDBDownload	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PDBDownload.bin "$@" 
--- a/CADDSuite-1.5/PartialChargesCopy	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PartialChargesCopy.bin "$@" 
--- a/CADDSuite-1.5/PocketCutter	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PocketCutter.bin "$@" 
--- a/CADDSuite-1.5/PocketDetector	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PocketDetector.bin "$@" 
--- a/CADDSuite-1.5/Predictor	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/Predictor.bin "$@" 
--- a/CADDSuite-1.5/PropertyModifier	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PropertyModifier.bin "$@" 
--- a/CADDSuite-1.5/PropertyPlotter	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PropertyPlotter.bin "$@" 
--- a/CADDSuite-1.5/ProteinCheck	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ProteinCheck.bin "$@" 
--- a/CADDSuite-1.5/ProteinProtonator	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ProteinProtonator.bin "$@" 
--- a/CADDSuite-1.5/README	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,41 +0,0 @@
------------------------------------------------------------------------
-   CADDSuite - A flexible and open framework and workflow system
-               for computer-aided drug design
------------------------------------------------------------------------
-
-This package contains all tools belonging to CADDSuite.
-For an overview over the contained tools, please see CADDSuite-description.txt.
-After extraction the package, you can directly start the applications using the startup-scripts in the base-folder.
-
-For more information about an individual tool, please call the tool without any parameters (or with '-help').
-
-
-
---------------------------------------------------------------------
-Instructions for integration of CADDSuite into the workflow-system
-Galaxy (http://getgalaxy.org)
---------------------------------------------------------------------
-
-
-In order to install CADDSuite into your Galaxy installation, please to the following:
-
-Let's assume $galaxybase is the base-folder of your Galaxy installation.
-If you don't have a galaxy-installation yet, download a version from http://getgalaxy.org and follow the installation instructions shown there first.
-
-
--- Extract the CADDSuite archive into a new folder $galaxybase/tools/CADDSuite, or extract it somewhere else and create a link named $galaxybase/tools/CADDSuite that points to this destination.
-
-After this, you need to copy a few files that you find in the galaxyconfig/ subfolder of this archive to the destinations specified below:
-
--- Copy tool_conf.xml and datatypes_conf.xml to $galaxybase if you want to setup your Galaxy instance for exclusive use of CADDSuite, or copy the contents of those files into the files already existing in $galaxybase if you want to keep using tools that came along with the Galaxy installation.
-
--- Copy molFiles.py, confFiles.py and countResidues.sh to $galaxybase/lib/galaxy/datatypes/
-
--- Add "#import molFiles, confFiles.py" to the beginning of the file $galaxybase/lib/galaxy/datatypes/registry.py
-
-
-
-Last but not least, restart Galaxy.
-All CADDSuite tools should now appear in your Galaxy webinterface.
-
-
--- a/CADDSuite-1.5/RMSDCalculator	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/RMSDCalculator.bin "$@" 
--- a/CADDSuite-1.5/ScoreAnalyzer	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ScoreAnalyzer.bin "$@" 
--- a/CADDSuite-1.5/SimilarityAnalyzer	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/SimilarityAnalyzer.bin "$@" 
--- a/CADDSuite-1.5/SimpleRescorer	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/SimpleRescorer.bin "$@" 
--- a/CADDSuite-1.5/SpatialConstraintDefiner	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/SpatialConstraintDefiner.bin "$@" 
--- a/CADDSuite-1.5/SurfaceMatcher	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/SurfaceMatcher.bin "$@" 
--- a/CADDSuite-1.5/TaGRes	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/TaGRes.bin "$@" 
--- a/CADDSuite-1.5/TaGRes-train	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/TaGRes-train.bin "$@" 
--- a/CADDSuite-1.5/Validator	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/Validator.bin "$@" 
--- a/CADDSuite-1.5/VendorFinder	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/VendorFinder.bin "$@" 
--- a/CADDSuite-1.5/WaterFinder	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/WaterFinder.bin "$@" 
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--- a/CADDSuite-1.5/changelog.txt	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,100 +0,0 @@
-Version 1.5, 07-18-2012:
-	- Changed scoring function to include greatly improved solvation term !!!
-	- Added SurfaceMatcher. It finds the best superposition of two binding pocket surfaces using FFT !!
-	- Added PocketCutter, which allows to cut receptor atoms contributing to the SES of the binding pocket of a receptor. This output can then be used with SurfaceMatcher.
-	- Added k-mean clustering to MolDB
-	- For DBExporter and similarity search, allow to set threshold for max. desired molecules per query mol
-	- Allow to filter compound library by vendor name using DBExporter
-	- Allow to restrict similarity search to molecules with molecular weigth similar to the one of query molecule
-	- Added diversity criteria to DB similarity search and to MolFilter
-	- Optional automatic detection of ref. ligand (using largest heterosystem) added to PDBCutter
-	- PDBCutter can now also download ligand sdf with correct topology from PDB server instead just writing a pdb with unkown bond orders
-	- Adapted default penalty value set by SpatialConstraintDefiner and PocketDetector 
-
-Version 1.1, 01-10-2012:
-	- Eradicated use of external tool 'tar'. ScoreGridSets are now compressed using boost's gzip support. Multiple ScoreGridSets are automatically. concatenated and saved as one gzipped file
-	- Added default atom type for grid calculation
-	- Fixed default state of galaxy check-boxes
-	- Some small fixes for g++ 4.6
-	- Changed some default output formats of many tools to mol2.gz. This will only have an effect if _no_ valid file extension is specified.
-	- Gave some more tools the ability to delete their input file after sucessful execution
-	- The last two points together allow to reduce required disk space for common docking pipeline by about 95%.
-
-Version 1.0.1, 11-06-2011:
-	- In WaterFinder, remove existing water hydrogens before protonating and optimizing water molecules
-	- Fixed a parameter-related regression in IMGDock that led to the accidental use of non grid-based scoring functions
-	- Display meaningful error if automatic QSAR model creation is attempted with data not containing any response variables
-
-Version 1.0, 11-04-2011:
-	- Added support for advanced parameters and parameter sections
-	- Added some missing 'supported_formats' and 'tool_category' tags
-	- Fixed tar compression on Mac
-	- Fix for use of libsvm 3.1
-	- Fix for use of created release packages on MacOS 10.7
-	- Added missing flag to MolPredictor.
-
-Version 0.9.6, 08-20-2011:
-	- MolFilter: Use union of SMARTS matches instead of intersection
-	- Support for reading and writing compressed molecule files (*.gz)
-	- Added optional parameter for output log-file to DBImporter
-	- Added flag for disabling uniqueness-check to LigCheck
-	- mol2-files: disabled gaff atom-typing for speed-up
-	- drf-files: automatically add new protein-conformations
-	- Ligand3DGenerator: disable fallback-use of openbabel-UFF force field since it turned out to be unstable
-	- InputReader: made sure to always calculate correct set of features
-	- Fixed a nan problem during centering of QSAR data
-
-Version 0.9.5, 07-12-2011:
-	- Let rescoring search for correct LigCheck molecule property-tags
-	- Indicate optional parameters in galaxy interface
-	- Fixed compilation with disabled QuEasyViz
-	- Added missing gnuplot data file to release archive
-	- Set some default values for flags for use in GUIs
-	- Clarified EvenSplit docu
-
-Version 0.9.4, 06-27-2011:
-	- Fixed tool-startup script for pathes containing whitespaces
-	- New tool SpatialConstraintDefiner
-	- New tool InteractionConstraintDefiner
-	- Removed superficial pathes from startup-script
-	- Slight change in ParamFile format (i.e. the files written with -write_par)
-	- Renamed IMeedyDock to IMGDock
-
-Version 0.9.3, 05-30-2011:
-	- Split Rescorer into 3 tools: SimpleRescorer, TaGRes-train, TaGRes (Target-Specific Grid-Rescoring)
-	- Allow to optionally specify output filenames to LigandFileSplitter
-	- Fixed creation of galaxy-scripts for tools with inputfile-lists
-	- Fixed creation of galaxy-scripts for Converter and DockResultMerger
-	- Automatically create and add all files necessary for integration of CADDSuite into Galaxy to the makeself archive
-	- New tool MolFilter
-	- Fixed some gnuplot issues
-	- Added PDBDownload tool
-	- Slight change of format of ParamFile
-	- Added some missing tool-manuals
-	- Disable B-factor check for hydrogens in ProteinCheck
-	- Added safeguards to several tools
-	- Automatically delete existing hydrogens from BALL-system before protonation is done by ProteinProtonator
-	- Fixed reading of mulitple ScoreGridSets (for cases when no ini-file is used)
-	- Simplified use of VendorFinder by allowing to set all db-parameters on the command-line (instead of using ini-file)
-	- Enhanced several tool manuals
-	- Let tools register their category (e.g. Preparation, Docking, etc.). Write and read information about this category to/from ParamFiles.
-
-Version 0.9.2, 05-17-2011:
-	- Speed-up of ob-mol generation
-	- Support build on Windows
-	- ProteinCheck now generates protein-quality report as pdf
-	- Added info about mandatory parameters and parameter-restrictions to parameter xml-file
-	- Simplified use of DBImporter+DBExporter by allowing to set all db-parameters on the command-line (instead of using ini-file)
-	- Simplified use of some other tools by merging several flags into one string-parameter that has restrictions.
-	- New tool MolDepict. It generates structure diagrams for small molecules by using openbabel's svg-writer and merges them to one pdf-file (3 on 5).
-	- Allow to create makeself-archive containing CADDSuite, all necessary contrib-libs, data-files and install-script
-	- Write information about supported file-formats to parameter xml-file
-	- new tool ProteinProtonator
-	- new tool Ligand3DGenerator
-	- new tool GalaxyConfigGenerator
-	- allow to open file that do not have an extension (by searching for format-specific keywords)
-
-Version 0.9.1, 04-12-2011:
-	- All tools now write a manual text to cout as well as to parameter xml-file (as generated by -write_par)
-
-Version 0.9
Binary file CADDSuite-1.5/data/._.DS_Store has changed
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--- a/CADDSuite-1.5/data/Amber/amber96-docking.ini	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1666 +0,0 @@
-; This file contains parameter needed for nonbonded ScoringComponents.
-; The parameters were converted from parm96.dat using amber2ini and all sections for bonded parameters were removed since are not needed for docking.
-; Furthermore, lennard-jones and AtomType parameters for some metal ions were obtained from the sources indicated in the comment column and added to this file.
-
-[Options]
-key:0
-@SCEE=1.2
-; please check the settings for SCEE! AMBER91/89a requires a value of 2.0 here!
-
-
-
-
-[HydrophilicTypes]
-; ignored
-;
-C   H   HO  N   NA  NB  NC  N2  NT  N2  N3  N*  O   OH  OS  P   O2 
-
-
-[HydrogenBonds]
-ver:version key:I key:J value:A value:B
-@unit_A=kcal/mol*A^12
-@unit_B=kcal/mol*A^10
-;
-;
-;  Rev  I   J      A          B
-;  --- --- --- ---------- ----------
-   1.0  HW OW     0.0000     0.0000
-
-
-[AtomTypes]
-value:ver key:type value:mass value:comment
-@unit=g/mol
-;
-;
-;   Rev Type    mass      comment
-;   --- ---- ---------- ----------------------------------
-    1.0  BR    79.90000 "bromine"
-    1.0  C     12.01000 "sp2 C carbonyl group "
-    1.0  F     19.00000 "fluorine"
-    1.0  I    126.90000 "iodine"
-    1.0  H      1.00800 "H bonded to nitrogen atoms"
-    1.0  IM    35.45000 "assumed to be Cl-"
-    1.0  IP    22.99000 "assumed to be Na+"
-    1.0  IB   131.00000 "'big ion w/ waters' for vacuum (Na+, 6H2O)"
-    1.0  N     14.01000 "sp2 nitrogen in amide groups"
-    1.0  O     16.00000 "carbonyl group oxygen"
-    1.0  P     30.97000 "phosphate"
-    1.0  S     32.06000 "sulphur in disulfide linkage"
-    1.0  Cu    63.55000 "copper"
-    1.0  Fe    55.00000 "iron"
-    1.0  Li     6.94000 "lithium"
-    1.0  K     39.10000 "potassium"
-    1.0  Rb    85.47000 "rubidium"
-    1.0  Cs   132.91000 "cesium"
-    ant  Cl    35.450   "same as cl"
-    2.0  Ca    40.08000 "calcium"
-    1.0  Mg    24.30500 "magnesium"
-    ant  Zn    65.4     "Zn2+, taken from parm99.dat (antechamber)"
-
-
-[LennardJones]
-ver:version key:I value:R value:epsilon
-@unit_R=Angstrom
-@unit_epsilon=kcal/mol
-@format=RE
-;
-;
-;  Rev  I      R       epsilon    comment
-;  --- --- ---------- ---------- -------------------------
-   1.0 Ca   1.600000   0.100000 " calcium from parm91.dat"
-   1.0 H    0.600000   0.015700 " !Ferguson base pair geom."
-   1.0 O    1.661200   0.210000 " OPLS"
-   1.0 C    1.908000   0.086000 " OPLS"
-   1.0 N    1.824000   0.170000 " OPLS"
-   1.0 S    2.000000   0.250000 " W. Cornell CH3SH and CH3SCH3 FEP's"
-   1.0 P    2.100000   0.200000 " JCC,7,(1986),230;"
-   1.0 IM   2.470000   0.100000 " Cl- Smith & Dang, JCP 1994,100:5,3757"
-   1.0 IB   5.000000   0.100000 " solvated ion for vacuum approximation"
-   1.0 Li   1.137000   0.018300 " Li+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 IP   1.868000   0.002770 " Na+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 K    2.658000   0.000328 " K+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 Rb   2.956000   0.000170 " Rb+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 Cs   3.395000   0.000081 " Cs+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 I    2.350000   0.400000 " JCC,7,(1986),230;"
-   1.0 F    1.750000   0.061000 " Gough et al. JCC 13,(1992),963."
-   ant Cl   2.47       0.1      " Cl- Smith & Dang, JCP 1994,100:5,3757, taken from parm99.dat (antechamber)"
-   ant Zn   1.10       0.0125   " Zn2+, Merz,PAK, JACS,113,8262,(1991), taken from parm99.dat (antechamber)"
-   ant Mg   0.7926     0.8947   " Mg2+ Aqvist JPC 1990,94,8021.(adapted), taken from parm99.dat (antechamber)"
-;   ant Cl  1.9480  0.2650  "same as cl"
-;   1.0 Mg   1.170000   0.100000 " magnesium from parm91.dat"
-
-
-[ResidueImproperTorsions]
-key:name
-;
-;
-;    res:atom
-;  -------------
-   ALA:N
-   ALA:C
-   GLY:N
-   GLY:C
-   SER:N
-   SER:C
-   THR:N
-   THR:C
-   LEU:N
-   LEU:C
-   ILE:N
-   ILE:C
-   VAL:N
-   VAL:C
-   ASN:N
-   ASN:C
-   ASN:CG
-   ASN:ND2
-   GLN:N
-   GLN:C
-   GLN:CD
-   GLN:NE2
-   ARG:N
-   ARG:C
-   ARG:CZ
-   ARG:NE
-   ARG:NH1
-   ARG:NH2
-   HIS:N
-   HIS:C
-   HIS:ND1
-   HIS:CD2
-   HIS:CE1
-   HIS:CG
-   HIS:N
-   HIS:C
-   HIS:NE2
-   HIS:CD2
-   HIS:CE1
-   HIS:CG
-   HIS:N
-   HIS:C
-   HIS:ND1
-   HIS:NE2
-   HIS:CD2
-   HIS:CE1
-   HIS:CG
-   TRP:N
-   TRP:C
-   TRP:NE1
-   TRP:CZ2
-   TRP:CH2
-   TRP:CZ3
-   TRP:CE3
-   TRP:CD1
-   TRP:CG
-   PHE:N
-   PHE:C
-   PHE:CD2
-   PHE:CE2
-   PHE:CZ
-   PHE:CE1
-   PHE:CD1
-   PHE:CG
-   TYR:N
-   TYR:C
-   TYR:CD2
-   TYR:CE2
-   TYR:CE1
-   TYR:CD1
-   TYR:CG
-   TYR:CZ
-   GLU:N
-   GLU:C
-   GLU:CD
-   ASP:N
-   ASP:C
-   ASP:CG
-   LYS:N
-   LYS:C
-   LYN:N
-   LYN:C
-   PRO:C
-   PRO:N
-   CYS:N
-   CYS:C
-   CYM:N
-   CYM:C
-   CYS-S:N
-   CYS-S:C
-   MET:N
-   MET:C
-   ACE:C
-   NME:N
-   ASH:N
-   ASH:C
-   ASH:CG
-   GLH:N
-   GLH:C
-   GLH:CD
-   ALA-N:C
-   GLY-N:C
-   SER-N:C
-   THR-N:C
-   LEU-N:C
-   ILE-N:C
-   VAL-N:C
-   ASN-N:C
-   ASN-N:CG
-   ASN-N:ND2
-   GLN-N:C
-   GLN-N:CD
-   GLN-N:NE2
-   ARG-N:C
-   ARG-N:CZ
-   ARG-N:NE
-   ARG-N:NH1
-   ARG-N:NH2
-   HIS-N:C
-   HIS-N:ND1
-   HIS-N:CD2
-   HIS-N:CE1
-   HIS-N:CG
-   HIS-N:C
-   HIS-N:NE2
-   HIS-N:CD2
-   HIS-N:CE1
-   HIS-N:CG
-   HIS-N:C
-   HIS-N:ND1
-   HIS-N:NE2
-   HIS-N:CD2
-   HIS-N:CE1
-   HIS-N:CG
-   TRP-N:C
-   TRP-N:NE1
-   TRP-N:CZ2
-   TRP-N:CH2
-   TRP-N:CZ3
-   TRP-N:CE3
-   TRP-N:CD1
-   TRP-N:CG
-   PHE-N:C
-   PHE-N:CD2
-   PHE-N:CE2
-   PHE-N:CZ
-   PHE-N:CE1
-   PHE-N:CD1
-   PHE-N:CG
-   TYR-N:C
-   TYR-N:CD2
-   TYR-N:CE2
-   TYR-N:CE1
-   TYR-N:CD1
-   TYR-N:CG
-   TYR-N:CZ
-   GLU-N:C
-   GLU-N:CD
-   ASP-N:C
-   ASP-N:CG
-   LYS-N:C
-   PRO-N:C
-   CYS-N:C
-   CYS-NS:C
-   MET-N:C
-   ALA-C:N
-   ALA-C:C
-   GLY-C:N
-   GLY-C:C
-   SER-C:N
-   SER-C:C
-   THR-C:N
-   THR-C:C
-   LEU-C:N
-   LEU-C:C
-   ILE-C:N
-   ILE-C:C
-   VAL-C:N
-   VAL-C:C
-   ASN-C:N
-   ASN-C:C
-   ASN-C:CG
-   ASN-C:ND2
-   GLN-C:N
-   GLN-C:C
-   GLN-C:CD
-   GLN-C:NE2
-   ARG-C:N
-   ARG-C:C
-   ARG-C:CZ
-   ARG-C:NE
-   ARG-C:NH1
-   ARG-C:NH2
-   HIS-C:N
-   HIS-C:C
-   HIS-C:ND1
-   HIS-C:CD2
-   HIS-C:CE1
-   HIS-C:CG
-   HIS-C:N
-   HIS-C:C
-   HIS-C:NE2
-   HIS-C:CD2
-   HIS-C:CE1
-   HIS-C:CG
-   HIS-C:N
-   HIS-C:C
-   HIS-C:ND1
-   HIS-C:NE2
-   HIS-C:CD2
-   HIS-C:CE1
-   HIS-C:CG
-   TRP-C:N
-   TRP-C:C
-   TRP-C:NE1
-   TRP-C:CZ2
-   TRP-C:CH2
-   TRP-C:CZ3
-   TRP-C:CE3
-   TRP-C:CD1
-   TRP-C:CG
-   PHE-C:N
-   PHE-C:C
-   PHE-C:CD2
-   PHE-C:CE2
-   PHE-C:CZ
-   PHE-C:CE1
-   PHE-C:CD1
-   PHE-C:CG
-   TYR-C:N
-   TYR-C:C
-   TYR-C:CD2
-   TYR-C:CE2
-   TYR-C:CE1
-   TYR-C:CD1
-   TYR-C:CG
-   TYR-C:CZ
-   GLU-C:N
-   GLU-C:C
-   GLU-C:CD
-   ASP-C:N
-   ASP-C:C
-   ASP-C:CG
-   LYS-C:N
-   LYS-C:C
-   PRO-C:C
-   PRO-C:N
-   CYS-C:N
-   CYS-C:C
-   CYS-CS:N
-   CYS-CS:C
-   MET-C:N
-   MET-C:C
-
-[ChargesAndTypeNames]
-ver:version key:name value:q value:type
-@unit_q=e0
-   1.0 ALA:N      -0.41570 N    
-   1.0 ALA:H       0.27190 H    
-   1.0 ALA:CA      0.03370 CT   
-   1.0 ALA:HA      0.08230 H1   
-   1.0 ALA:CB     -0.18250 CT   
-   1.0 ALA:1HB     0.06030 HC   
-   1.0 ALA:2HB     0.06030 HC   
-   1.0 ALA:3HB     0.06030 HC   
-   1.0 ALA:C       0.59730 C    
-   1.0 ALA:O      -0.56790 O    
-   1.0 GLY:N      -0.41570 N    
-   1.0 GLY:H       0.27190 H    
-   1.0 GLY:CA     -0.02520 CT   
-   1.0 GLY:1HA     0.06980 H1   
-   1.0 GLY:2HA     0.06980 H1   
-   1.0 GLY:C       0.59730 C    
-   1.0 GLY:O      -0.56790 O    
-   1.0 SER:N      -0.41570 N    
-   1.0 SER:H       0.27190 H    
-   1.0 SER:CA     -0.02490 CT   
-   1.0 SER:HA      0.08430 H1   
-   1.0 SER:CB      0.21170 CT   
-   1.0 SER:1HB     0.03520 H1   
-   1.0 SER:2HB     0.03520 H1   
-   1.0 SER:OG     -0.65460 OH   
-   1.0 SER:HG      0.42750 HO   
-   1.0 SER:C       0.59730 C    
-   1.0 SER:O      -0.56790 O    
-   1.0 THR:N      -0.41570 N    
-   1.0 THR:H       0.27190 H    
-   1.0 THR:CA     -0.03890 CT   
-   1.0 THR:HA      0.10070 H1   
-   1.0 THR:CB      0.36540 CT   
-   1.0 THR:HB      0.00430 H1   
-   1.0 THR:CG2    -0.24380 CT   
-   1.0 THR:1HG2    0.06420 HC   
-   1.0 THR:2HG2    0.06420 HC   
-   1.0 THR:3HG2    0.06420 HC   
-   1.0 THR:OG1    -0.67610 OH   
-   1.0 THR:HG1     0.41020 HO   
-   1.0 THR:C       0.59730 C    
-   1.0 THR:O      -0.56790 O    
-   1.0 LEU:N      -0.41570 N    
-   1.0 LEU:H       0.27190 H    
-   1.0 LEU:CA     -0.05180 CT   
-   1.0 LEU:HA      0.09220 H1   
-   1.0 LEU:CB     -0.11020 CT   
-   1.0 LEU:1HB     0.04570 HC   
-   1.0 LEU:2HB     0.04570 HC   
-   1.0 LEU:CG      0.35310 CT   
-   1.0 LEU:HG     -0.03610 HC   
-   1.0 LEU:CD1    -0.41210 CT   
-   1.0 LEU:1HD1    0.10000 HC   
-   1.0 LEU:2HD1    0.10000 HC   
-   1.0 LEU:3HD1    0.10000 HC   
-   1.0 LEU:CD2    -0.41210 CT   
-   1.0 LEU:1HD2    0.10000 HC   
-   1.0 LEU:2HD2    0.10000 HC   
-   1.0 LEU:3HD2    0.10000 HC   
-   1.0 LEU:C       0.59730 C    
-   1.0 LEU:O      -0.56790 O    
-   1.0 ILE:N      -0.41570 N    
-   1.0 ILE:H       0.27190 H    
-   1.0 ILE:CA     -0.05970 CT   
-   1.0 ILE:HA      0.08690 H1   
-   1.0 ILE:CB      0.13030 CT   
-   1.0 ILE:HB      0.01870 HC   
-   1.0 ILE:CG2    -0.32040 CT   
-   1.0 ILE:1HG2    0.08820 HC   
-   1.0 ILE:2HG2    0.08820 HC   
-   1.0 ILE:3HG2    0.08820 HC   
-   1.0 ILE:CG1    -0.04300 CT   
-   1.0 ILE:1HG1    0.02360 HC   
-   1.0 ILE:2HG1    0.02360 HC   
-   1.0 ILE:CD1    -0.06600 CT   
-   1.0 ILE:1HD1    0.01860 HC   
-   1.0 ILE:2HD1    0.01860 HC   
-   1.0 ILE:3HD1    0.01860 HC   
-   1.0 ILE:C       0.59730 C    
-   1.0 ILE:O      -0.56790 O    
-   1.0 VAL:N      -0.41570 N    
-   1.0 VAL:H       0.27190 H    
-   1.0 VAL:CA     -0.08750 CT   
-   1.0 VAL:HA      0.09690 H1   
-   1.0 VAL:CB      0.29850 CT   
-   1.0 VAL:HB     -0.02970 HC   
-   1.0 VAL:CG1    -0.31920 CT   
-   1.0 VAL:1HG1    0.07910 HC   
-   1.0 VAL:2HG1    0.07910 HC   
-   1.0 VAL:3HG1    0.07910 HC   
-   1.0 VAL:CG2    -0.31920 CT   
-   1.0 VAL:1HG2    0.07910 HC   
-   1.0 VAL:2HG2    0.07910 HC   
-   1.0 VAL:3HG2    0.07910 HC   
-   1.0 VAL:C       0.59730 C    
-   1.0 VAL:O      -0.56790 O    
-   1.0 ASN:N      -0.41570 N    
-   1.0 ASN:H       0.27190 H    
-   1.0 ASN:CA      0.01430 CT   
-   1.0 ASN:HA      0.10480 H1   
-   1.0 ASN:CB     -0.20410 CT   
-   1.0 ASN:1HB     0.07970 HC   
-   1.0 ASN:2HB     0.07970 HC   
-   1.0 ASN:CG      0.71300 C    
-   1.0 ASN:OD1    -0.59310 O    
-   1.0 ASN:ND2    -0.91910 N    
-   1.0 ASN:1HD2    0.41960 H    
-   1.0 ASN:2HD2    0.41960 H    
-   1.0 ASN:C       0.59730 C    
-   1.0 ASN:O      -0.56790 O    
-   1.0 GLN:N      -0.41570 N    
-   1.0 GLN:H       0.27190 H    
-   1.0 GLN:CA     -0.00310 CT   
-   1.0 GLN:HA      0.08500 H1   
-   1.0 GLN:CB     -0.00360 CT   
-   1.0 GLN:1HB     0.01710 HC   
-   1.0 GLN:2HB     0.01710 HC   
-   1.0 GLN:CG     -0.06450 CT   
-   1.0 GLN:1HG     0.03520 HC   
-   1.0 GLN:2HG     0.03520 HC   
-   1.0 GLN:CD      0.69510 C    
-   1.0 GLN:OE1    -0.60860 O    
-   1.0 GLN:NE2    -0.94070 N    
-   1.0 GLN:1HE2    0.42510 H    
-   1.0 GLN:2HE2    0.42510 H    
-   1.0 GLN:C       0.59730 C    
-   1.0 GLN:O      -0.56790 O    
-   1.0 ARG:N      -0.34790 N    
-   1.0 ARG:H       0.27470 H    
-   1.0 ARG:CA     -0.26370 CT   
-   1.0 ARG:HA      0.15600 H1   
-   1.0 ARG:CB     -0.00070 CT   
-   1.0 ARG:1HB     0.03270 HC   
-   1.0 ARG:2HB     0.03270 HC   
-   1.0 ARG:CG      0.03900 CT   
-   1.0 ARG:1HG     0.02850 HC   
-   1.0 ARG:2HG     0.02850 HC   
-   1.0 ARG:CD      0.04860 CT   
-   1.0 ARG:1HD     0.06870 H1   
-   1.0 ARG:2HD     0.06870 H1   
-   1.0 ARG:NE     -0.52950 N2   
-   1.0 ARG:HE      0.34560 H    
-   1.0 ARG:CZ      0.80760 CA   
-   1.0 ARG:NH1    -0.86270 N2   
-   1.0 ARG:1HH1    0.44780 H    
-   1.0 ARG:2HH1    0.44780 H    
-   1.0 ARG:NH2    -0.86270 N2   
-   1.0 ARG:1HH2    0.44780 H    
-   1.0 ARG:2HH2    0.44780 H    
-   1.0 ARG:C       0.73410 C    
-   1.0 ARG:O      -0.58940 O    
-   1.0 HIS:N      -0.34790 N    
-   1.0 HIS:H       0.27470 H    
-   1.0 HIS:CA     -0.13540 CT   
-   1.0 HIS:HA      0.12120 H1   
-   1.0 HIS:CB     -0.04140 CT   
-   1.0 HIS:1HB     0.08100 HC   
-   1.0 HIS:2HB     0.08100 HC   
-   1.0 HIS:CG     -0.00120 CC   
-   1.0 HIS:ND1    -0.15130 NA   
-   1.0 HIS:HD1     0.38660 H    
-   1.0 HIS:CE1    -0.01700 CR   
-   1.0 HIS:HE1     0.26810 H5   
-   1.0 HIS:NE2    -0.17180 NA   
-   1.0 HIS:CD2    -0.11410 CW   
-   1.0 HIS:HD2     0.23170 H4   
-   1.0 HIS:C       0.73410 C    
-   1.0 HIS:O      -0.58940 O    
-   1.0 HIS:N      -0.34790 N    
-   1.0 HIS:H       0.27470 H    
-   1.0 HIS:CA     -0.13540 CT   
-   1.0 HIS:HA      0.12120 H1   
-   1.0 HIS:CB     -0.04140 CT   
-   1.0 HIS:1HB     0.08100 HC   
-   1.0 HIS:2HB     0.08100 HC   
-   1.0 HIS:CG     -0.00120 CC   
-   1.0 HIS:ND1    -0.15130 NA   
-   1.0 HIS:CE1    -0.01700 CR   
-   1.0 HIS:HE1     0.26810 H5   
-   1.0 HIS:NE2    -0.17180 NA   
-   1.0 HIS:HE2     0.39110 H    
-   1.0 HIS:CD2    -0.11410 CW   
-   1.0 HIS:HD2     0.23170 H4   
-   1.0 HIS:C       0.73410 C    
-   1.0 HIS:O      -0.58940 O    
-   1.0 HIS:N      -0.34790 N    
-   1.0 HIS:H       0.27470 H    
-   1.0 HIS:CA     -0.13540 CT   
-   1.0 HIS:HA      0.12120 H1   
-   1.0 HIS:CB     -0.04140 CT   
-   1.0 HIS:1HB     0.08100 HC   
-   1.0 HIS:2HB     0.08100 HC   
-   1.0 HIS:CG     -0.00120 CC   
-   1.0 HIS:ND1    -0.15130 NA   
-   1.0 HIS:HD1     0.38660 H    
-   1.0 HIS:CE1    -0.01700 CR   
-   1.0 HIS:HE1     0.26810 H5   
-   1.0 HIS:NE2    -0.17180 NA   
-   1.0 HIS:HE2     0.39110 H    
-   1.0 HIS:CD2    -0.11410 CW   
-   1.0 HIS:HD2     0.23170 H4   
-   1.0 HIS:C       0.73410 C    
-   1.0 HIS:O      -0.58940 O    
-   1.0 TRP:N      -0.41570 N    
-   1.0 TRP:H       0.27190 H    
-   1.0 TRP:CA     -0.02750 CT   
-   1.0 TRP:HA      0.11230 H1   
-   1.0 TRP:CB     -0.00500 CT   
-   1.0 TRP:1HB     0.03390 HC   
-   1.0 TRP:2HB     0.03390 HC   
-   1.0 TRP:CG     -0.14150 C*   
-   1.0 TRP:CD1    -0.16380 CW   
-   1.0 TRP:HD1     0.20620 H4   
-   1.0 TRP:NE1    -0.34180 NA   
-   1.0 TRP:HE1     0.34120 H    
-   1.0 TRP:CE2     0.13800 CN   
-   1.0 TRP:CZ2    -0.26010 CA   
-   1.0 TRP:HZ2     0.15720 HA   
-   1.0 TRP:CH2    -0.11340 CA   
-   1.0 TRP:HH2     0.14170 HA   
-   1.0 TRP:CZ3    -0.19720 CA   
-   1.0 TRP:HZ3     0.14470 HA   
-   1.0 TRP:CE3    -0.23870 CA   
-   1.0 TRP:HE3     0.17000 HA   
-   1.0 TRP:CD2     0.12430 CB   
-   1.0 TRP:C       0.59730 C    
-   1.0 TRP:O      -0.56790 O    
-   1.0 PHE:N      -0.41570 N    
-   1.0 PHE:H       0.27190 H    
-   1.0 PHE:CA     -0.00240 CT   
-   1.0 PHE:HA      0.09780 H1   
-   1.0 PHE:CB     -0.03430 CT   
-   1.0 PHE:1HB     0.02950 HC   
-   1.0 PHE:2HB     0.02950 HC   
-   1.0 PHE:CG      0.01180 CA   
-   1.0 PHE:CD1    -0.12560 CA   
-   1.0 PHE:HD1     0.13300 HA   
-   1.0 PHE:CE1    -0.17040 CA   
-   1.0 PHE:HE1     0.14300 HA   
-   1.0 PHE:CZ     -0.10720 CA   
-   1.0 PHE:HZ      0.12970 HA   
-   1.0 PHE:CE2    -0.17040 CA   
-   1.0 PHE:HE2     0.14300 HA   
-   1.0 PHE:CD2    -0.12560 CA   
-   1.0 PHE:HD2     0.13300 HA   
-   1.0 PHE:C       0.59730 C    
-   1.0 PHE:O      -0.56790 O    
-   1.0 TYR:N      -0.41570 N    
-   1.0 TYR:H       0.27190 H    
-   1.0 TYR:CA     -0.00140 CT   
-   1.0 TYR:HA      0.08760 H1   
-   1.0 TYR:CB     -0.01520 CT   
-   1.0 TYR:1HB     0.02950 HC   
-   1.0 TYR:2HB     0.02950 HC   
-   1.0 TYR:CG     -0.00110 CA   
-   1.0 TYR:CD1    -0.19060 CA   
-   1.0 TYR:HD1     0.16990 HA   
-   1.0 TYR:CE1    -0.23410 CA   
-   1.0 TYR:HE1     0.16560 HA   
-   1.0 TYR:CZ      0.32260 C    
-   1.0 TYR:OH     -0.55790 OH   
-   1.0 TYR:HH      0.39920 HO   
-   1.0 TYR:CE2    -0.23410 CA   
-   1.0 TYR:HE2     0.16560 HA   
-   1.0 TYR:CD2    -0.19060 CA   
-   1.0 TYR:HD2     0.16990 HA   
-   1.0 TYR:C       0.59730 C    
-   1.0 TYR:O      -0.56790 O    
-   1.0 GLU:N      -0.51630 N    
-   1.0 GLU:H       0.29360 H    
-   1.0 GLU:CA      0.03970 CT   
-   1.0 GLU:HA      0.11050 H1   
-   1.0 GLU:CB      0.05600 CT   
-   1.0 GLU:1HB    -0.01730 HC   
-   1.0 GLU:2HB    -0.01730 HC   
-   1.0 GLU:CG      0.01360 CT   
-   1.0 GLU:1HG    -0.04250 HC   
-   1.0 GLU:2HG    -0.04250 HC   
-   1.0 GLU:CD      0.80540 C    
-   1.0 GLU:OE1    -0.81880 O2   
-   1.0 GLU:OE2    -0.81880 O2   
-   1.0 GLU:C       0.53660 C    
-   1.0 GLU:O      -0.58190 O    
-   1.0 ASP:N      -0.51630 N    
-   1.0 ASP:H       0.29360 H    
-   1.0 ASP:CA      0.03810 CT   
-   1.0 ASP:HA      0.08800 H1   
-   1.0 ASP:CB     -0.03030 CT   
-   1.0 ASP:1HB    -0.01220 HC   
-   1.0 ASP:2HB    -0.01220 HC   
-   1.0 ASP:CG      0.79940 C    
-   1.0 ASP:OD1    -0.80140 O2   
-   1.0 ASP:OD2    -0.80140 O2   
-   1.0 ASP:C       0.53660 C    
-   1.0 ASP:O      -0.58190 O    
-   1.0 LYS:N      -0.34790 N    
-   1.0 LYS:H       0.27470 H    
-   1.0 LYS:CA     -0.24000 CT   
-   1.0 LYS:HA      0.14260 H1   
-   1.0 LYS:CB     -0.00940 CT   
-   1.0 LYS:1HB     0.03620 HC   
-   1.0 LYS:2HB     0.03620 HC   
-   1.0 LYS:CG      0.01870 CT   
-   1.0 LYS:1HG     0.01030 HC   
-   1.0 LYS:2HG     0.01030 HC   
-   1.0 LYS:CD     -0.04790 CT   
-   1.0 LYS:1HD     0.06210 HC   
-   1.0 LYS:2HD     0.06210 HC   
-   1.0 LYS:CE     -0.01430 CT   
-   1.0 LYS:1HE     0.11350 HP   
-   1.0 LYS:2HE     0.11350 HP   
-   1.0 LYS:NZ     -0.38540 N3   
-   1.0 LYS:1HZ     0.34000 H    
-   1.0 LYS:2HZ     0.34000 H    
-   1.0 LYS:3HZ     0.34000 H    
-   1.0 LYS:C       0.73410 C    
-   1.0 LYS:O      -0.58940 O    
-   1.0 LYN:N      -0.41570 N    
-   1.0 LYN:H       0.27190 H    
-   1.0 LYN:CA     -0.07206 CT   
-   1.0 LYN:HA      0.09940 H1   
-   1.0 LYN:CB     -0.04845 CT   
-   1.0 LYN:HB2     0.03400 HC   
-   1.0 LYN:HB3     0.03400 HC   
-   1.0 LYN:CG      0.06612 CT   
-   1.0 LYN:HG2     0.01041 HC   
-   1.0 LYN:HG3     0.01041 HC   
-   1.0 LYN:CD     -0.03768 CT   
-   1.0 LYN:HD2     0.01155 HC   
-   1.0 LYN:HD3     0.01155 HC   
-   1.0 LYN:CE      0.32604 CT   
-   1.0 LYN:HE2    -0.03358 HP   
-   1.0 LYN:HE3    -0.03358 HP   
-   1.0 LYN:NZ     -1.03581 N3   
-   1.0 LYN:HZ2     0.38604 H    
-   1.0 LYN:HZ3     0.38604 H    
-   1.0 LYN:C       0.59730 C    
-   1.0 LYN:O      -0.56790 O    
-   1.0 PRO:N      -0.25480 N    
-   1.0 PRO:CD      0.01920 CT   
-   1.0 PRO:1HD     0.03910 H1   
-   1.0 PRO:2HD     0.03910 H1   
-   1.0 PRO:CG      0.01890 CT   
-   1.0 PRO:1HG     0.02130 HC   
-   1.0 PRO:2HG     0.02130 HC   
-   1.0 PRO:CB     -0.00700 CT   
-   1.0 PRO:1HB     0.02530 HC   
-   1.0 PRO:2HB     0.02530 HC   
-   1.0 PRO:CA     -0.02660 CT   
-   1.0 PRO:HA      0.06410 H1   
-   1.0 PRO:C       0.58960 C    
-   1.0 PRO:O      -0.57480 O    
-   1.0 CYS:N      -0.41570 N    
-   1.0 CYS:H       0.27190 H    
-   1.0 CYS:CA      0.02130 CT   
-   1.0 CYS:HA      0.11240 H1   
-   1.0 CYS:CB     -0.12310 CT   
-   1.0 CYS:1HB     0.11120 H1   
-   1.0 CYS:2HB     0.11120 H1   
-   1.0 CYS:SG     -0.31190 SH   
-   1.0 CYS:HG      0.19330 HS   
-   1.0 CYS:C       0.59730 C    
-   1.0 CYS:O      -0.56790 O    
-   1.0 CYM:N      -0.46300 N    
-   1.0 CYM:HN      0.25200 H    
-   1.0 CYM:CA      0.03500 CT   
-   1.0 CYM:HA      0.04800 H1   
-   1.0 CYM:CB     -0.73600 CT   
-   1.0 CYM:HB3     0.24400 H1   
-   1.0 CYM:HB2     0.24400 H1   
-   1.0 CYM:SG     -0.73600 SH   
-   1.0 CYM:C       0.61600 C    
-   1.0 CYM:O      -0.50400 O    
-   1.0 CYS-S:N    -0.41570 N    
-   1.0 CYS-S:H     0.27190 H    
-   1.0 CYS-S:CA    0.04290 CT   
-   1.0 CYS-S:HA    0.07660 H1   
-   1.0 CYS-S:CB   -0.07900 CT   
-   1.0 CYS-S:1HB   0.09100 H1   
-   1.0 CYS-S:2HB   0.09100 H1   
-   1.0 CYS-S:SG   -0.10810 S    
-   1.0 CYS-S:C     0.59730 C    
-   1.0 CYS-S:O    -0.56790 O    
-   1.0 MET:N      -0.41570 N    
-   1.0 MET:H       0.27190 H    
-   1.0 MET:CA     -0.02370 CT   
-   1.0 MET:HA      0.08800 H1   
-   1.0 MET:CB      0.03420 CT   
-   1.0 MET:1HB     0.02410 HC   
-   1.0 MET:2HB     0.02410 HC   
-   1.0 MET:CG      0.00180 CT   
-   1.0 MET:1HG     0.04400 H1   
-   1.0 MET:2HG     0.04400 H1   
-   1.0 MET:SD     -0.27370 S    
-   1.0 MET:CE     -0.05360 CT   
-   1.0 MET:1HE     0.06840 H1   
-   1.0 MET:2HE     0.06840 H1   
-   1.0 MET:3HE     0.06840 H1   
-   1.0 MET:C       0.59730 C    
-   1.0 MET:O      -0.56790 O    
-   1.0 ACE:1HH3    0.11230 HC   
-   1.0 ACE:CH3    -0.36620 CT   
-   1.0 ACE:2HH3    0.11230 HC   
-   1.0 ACE:3HH3    0.11230 HC   
-   1.0 ACE:C       0.59720 C    
-   1.0 ACE:O      -0.56790 O    
-   1.0 HOH:1H      0.41700 HW   
-   1.0 HOH:O      -0.83400 OW   
-   1.0 HOH:2H      0.41700 HW   
-   1.0 HOH:H1      0.41700 HW   
-   1.0 HOH:O      -0.83400 OW   
-   1.0 HOH:H2      0.41700 HW   
-   1.0 WAT:1H      0.41700 HW   
-   1.0 WAT:O      -0.83400 OW   
-   1.0 WAT:2H      0.41700 HW   
-   1.0 ASH:N      -0.41570 N    
-   1.0 ASH:H       0.27190 H    
-   1.0 ASH:CA      0.03410 CT   
-   1.0 ASH:HA      0.08640 H1   
-   1.0 ASH:CB     -0.03160 CT   
-   1.0 ASH:HB2     0.04880 HC   
-   1.0 ASH:HB3     0.04880 HC   
-   1.0 ASH:CG      0.64620 C    
-   1.0 ASH:OD1    -0.55540 O    
-   1.0 ASH:OD2    -0.63760 OH   
-   1.0 ASH:HD2     0.47470 HO   
-   1.0 ASH:C       0.59730 C    
-   1.0 ASH:O      -0.56790 O    
-   1.0 GLH:N      -0.41570 N    
-   1.0 GLH:H       0.27190 H    
-   1.0 GLH:CA      0.01450 CT   
-   1.0 GLH:HA      0.07790 H1   
-   1.0 GLH:CB     -0.00710 CT   
-   1.0 GLH:HB2     0.02560 HC   
-   1.0 GLH:HB3     0.02560 HC   
-   1.0 GLH:CG     -0.01740 CT   
-   1.0 GLH:HG2     0.04300 HC   
-   1.0 GLH:HG3     0.04300 HC   
-   1.0 GLH:CD      0.68010 C    
-   1.0 GLH:OE1    -0.58380 O    
-   1.0 GLH:OE2    -0.65110 OH   
-   1.0 GLH:HE2     0.46410 HO   
-   1.0 GLH:C       0.59730 C    
-   1.0 GLH:O      -0.56790 O    
-   1.0 CIP:NA+     1.00000 IP   
-   1.0 CIM:CL-    -1.00000 IM   
-   1.0 ALA-N:N     0.14140 N3   
-   1.0 ALA-N:1H    0.19970 H    
-   1.0 ALA-N:2H    0.19970 H    
-   1.0 ALA-N:3H    0.19970 H    
-   1.0 ALA-N:CA    0.09620 CT   
-   1.0 ALA-N:HA    0.08890 HP   
-   1.0 ALA-N:CB   -0.05970 CT   
-   1.0 ALA-N:1HB   0.03000 HC   
-   1.0 ALA-N:2HB   0.03000 HC   
-   1.0 ALA-N:3HB   0.03000 HC   
-   1.0 ALA-N:C     0.61630 C    
-   1.0 ALA-N:O    -0.57220 O    
-   1.0 GLY-N:N     0.29430 N3   
-   1.0 GLY-N:1H    0.16420 H    
-   1.0 GLY-N:2H    0.16420 H    
-   1.0 GLY-N:3H    0.16420 H    
-   1.0 GLY-N:CA   -0.01000 CT   
-   1.0 GLY-N:1HA   0.08950 HP   
-   1.0 GLY-N:2HA   0.08950 HP   
-   1.0 GLY-N:C     0.61630 C    
-   1.0 GLY-N:O    -0.57220 O    
-   1.0 SER-N:N     0.18490 N3   
-   1.0 SER-N:1H    0.18980 H    
-   1.0 SER-N:2H    0.18980 H    
-   1.0 SER-N:3H    0.18980 H    
-   1.0 SER-N:CA    0.05670 CT   
-   1.0 SER-N:HA    0.07820 HP   
-   1.0 SER-N:CB    0.25960 CT   
-   1.0 SER-N:1HB   0.02730 H1   
-   1.0 SER-N:2HB   0.02730 H1   
-   1.0 SER-N:OG   -0.67140 OH   
-   1.0 SER-N:HG    0.42390 HO   
-   1.0 SER-N:C     0.61630 C    
-   1.0 SER-N:O    -0.57220 O    
-   1.0 THR-N:N     0.18120 N3   
-   1.0 THR-N:1H    0.19340 H    
-   1.0 THR-N:2H    0.19340 H    
-   1.0 THR-N:3H    0.19340 H    
-   1.0 THR-N:CA    0.00340 CT   
-   1.0 THR-N:HA    0.10870 HP   
-   1.0 THR-N:CB    0.45140 CT   
-   1.0 THR-N:HB   -0.03230 H1   
-   1.0 THR-N:CG2  -0.25540 CT   
-   1.0 THR-N:1HG2  0.06270 HC   
-   1.0 THR-N:2HG2  0.06270 HC   
-   1.0 THR-N:3HG2  0.06270 HC   
-   1.0 THR-N:OG1  -0.67640 OH   
-   1.0 THR-N:HG1   0.40700 HO   
-   1.0 THR-N:C     0.61630 C    
-   1.0 THR-N:O    -0.57220 O    
-   1.0 LEU-N:N     0.10100 N3   
-   1.0 LEU-N:1H    0.21480 H    
-   1.0 LEU-N:2H    0.21480 H    
-   1.0 LEU-N:3H    0.21480 H    
-   1.0 LEU-N:CA    0.01040 CT   
-   1.0 LEU-N:HA    0.10530 HP   
-   1.0 LEU-N:CB   -0.02440 CT   
-   1.0 LEU-N:1HB   0.02560 HC   
-   1.0 LEU-N:2HB   0.02560 HC   
-   1.0 LEU-N:CG    0.34210 CT   
-   1.0 LEU-N:HG   -0.03800 HC   
-   1.0 LEU-N:CD1  -0.41060 CT   
-   1.0 LEU-N:1HD1  0.09800 HC   
-   1.0 LEU-N:2HD1  0.09800 HC   
-   1.0 LEU-N:3HD1  0.09800 HC   
-   1.0 LEU-N:CD2  -0.41040 CT   
-   1.0 LEU-N:1HD2  0.09800 HC   
-   1.0 LEU-N:2HD2  0.09800 HC   
-   1.0 LEU-N:3HD2  0.09800 HC   
-   1.0 LEU-N:C     0.61230 C    
-   1.0 LEU-N:O    -0.57130 O    
-   1.0 ILE-N:N     0.03110 N3   
-   1.0 ILE-N:1H    0.23290 H    
-   1.0 ILE-N:2H    0.23290 H    
-   1.0 ILE-N:3H    0.23290 H    
-   1.0 ILE-N:CA    0.02570 CT   
-   1.0 ILE-N:HA    0.10310 HP   
-   1.0 ILE-N:CB    0.18850 CT   
-   1.0 ILE-N:HB    0.02130 HC   
-   1.0 ILE-N:CG2  -0.37200 CT   
-   1.0 ILE-N:1HG2  0.09470 HC   
-   1.0 ILE-N:2HG2  0.09470 HC   
-   1.0 ILE-N:3HG2  0.09470 HC   
-   1.0 ILE-N:CG1  -0.03870 CT   
-   1.0 ILE-N:1HG1  0.02010 HC   
-   1.0 ILE-N:2HG1  0.02010 HC   
-   1.0 ILE-N:CD1  -0.09080 CT   
-   1.0 ILE-N:1HD1  0.02260 HC   
-   1.0 ILE-N:2HD1  0.02260 HC   
-   1.0 ILE-N:3HD1  0.02260 HC   
-   1.0 ILE-N:C     0.61230 C    
-   1.0 ILE-N:O    -0.57130 O    
-   1.0 VAL-N:N     0.05770 N3   
-   1.0 VAL-N:1H    0.22720 H    
-   1.0 VAL-N:2H    0.22720 H    
-   1.0 VAL-N:3H    0.22720 H    
-   1.0 VAL-N:CA   -0.00540 CT   
-   1.0 VAL-N:HA    0.10930 HP   
-   1.0 VAL-N:CB    0.31960 CT   
-   1.0 VAL-N:HB   -0.02210 HC   
-   1.0 VAL-N:CG1  -0.31290 CT   
-   1.0 VAL-N:1HG1  0.07350 HC   
-   1.0 VAL-N:2HG1  0.07350 HC   
-   1.0 VAL-N:3HG1  0.07350 HC   
-   1.0 VAL-N:CG2  -0.31290 CT   
-   1.0 VAL-N:1HG2  0.07350 HC   
-   1.0 VAL-N:2HG2  0.07350 HC   
-   1.0 VAL-N:3HG2  0.07350 HC   
-   1.0 VAL-N:C     0.61630 C    
-   1.0 VAL-N:O    -0.57220 O    
-   1.0 ASN-N:N     0.18010 N3   
-   1.0 ASN-N:1H    0.19210 H    
-   1.0 ASN-N:2H    0.19210 H    
-   1.0 ASN-N:3H    0.19210 H    
-   1.0 ASN-N:CA    0.03680 CT   
-   1.0 ASN-N:HA    0.12310 HP   
-   1.0 ASN-N:CB   -0.02830 CT   
-   1.0 ASN-N:1HB   0.05150 HC   
-   1.0 ASN-N:2HB   0.05150 HC   
-   1.0 ASN-N:CG    0.58330 C    
-   1.0 ASN-N:OD1  -0.57440 O    
-   1.0 ASN-N:ND2  -0.86340 N    
-   1.0 ASN-N:1HD2  0.40970 H    
-   1.0 ASN-N:2HD2  0.40970 H    
-   1.0 ASN-N:C     0.61630 C    
-   1.0 ASN-N:O    -0.57220 O    
-   1.0 GLN-N:N     0.14930 N3   
-   1.0 GLN-N:1H    0.19960 H    
-   1.0 GLN-N:2H    0.19960 H    
-   1.0 GLN-N:3H    0.19960 H    
-   1.0 GLN-N:CA    0.05360 CT   
-   1.0 GLN-N:HA    0.10150 HP   
-   1.0 GLN-N:CB    0.06510 CT   
-   1.0 GLN-N:1HB   0.00500 HC   
-   1.0 GLN-N:2HB   0.00500 HC   
-   1.0 GLN-N:CG   -0.09030 CT   
-   1.0 GLN-N:1HG   0.03310 HC   
-   1.0 GLN-N:2HG   0.03310 HC   
-   1.0 GLN-N:CD    0.73540 C    
-   1.0 GLN-N:OE1  -0.61330 O    
-   1.0 GLN-N:NE2  -1.00310 N    
-   1.0 GLN-N:1HE2  0.44290 H    
-   1.0 GLN-N:2HE2  0.44290 H    
-   1.0 GLN-N:C     0.61230 C    
-   1.0 GLN-N:O    -0.57130 O    
-   1.0 ARG-N:N     0.13050 N3   
-   1.0 ARG-N:1H    0.20830 H    
-   1.0 ARG-N:2H    0.20830 H    
-   1.0 ARG-N:3H    0.20830 H    
-   1.0 ARG-N:CA   -0.02230 CT   
-   1.0 ARG-N:HA    0.12420 HP   
-   1.0 ARG-N:CB    0.01180 CT   
-   1.0 ARG-N:1HB   0.02260 HC   
-   1.0 ARG-N:2HB   0.02260 HC   
-   1.0 ARG-N:CG    0.02360 CT   
-   1.0 ARG-N:1HG   0.03090 HC   
-   1.0 ARG-N:2HG   0.03090 HC   
-   1.0 ARG-N:CD    0.09350 CT   
-   1.0 ARG-N:1HD   0.05270 H1   
-   1.0 ARG-N:2HD   0.05270 H1   
-   1.0 ARG-N:NE   -0.56500 N2   
-   1.0 ARG-N:HE    0.35920 H    
-   1.0 ARG-N:CZ    0.82810 CA   
-   1.0 ARG-N:NH1  -0.86930 N2   
-   1.0 ARG-N:1HH1  0.44940 H    
-   1.0 ARG-N:2HH1  0.44940 H    
-   1.0 ARG-N:NH2  -0.86930 N2   
-   1.0 ARG-N:1HH2  0.44940 H    
-   1.0 ARG-N:2HH2  0.44940 H    
-   1.0 ARG-N:C     0.72140 C    
-   1.0 ARG-N:O    -0.60130 O    
-   1.0 HIS-N:N     0.25600 N3   
-   1.0 HIS-N:1H    0.17040 H    
-   1.0 HIS-N:2H    0.17040 H    
-   1.0 HIS-N:3H    0.17040 H    
-   1.0 HIS-N:CA    0.05810 CT   
-   1.0 HIS-N:HA    0.10470 HP   
-   1.0 HIS-N:CB    0.04840 CT   
-   1.0 HIS-N:1HB   0.05310 HC   
-   1.0 HIS-N:2HB   0.05310 HC   
-   1.0 HIS-N:CG   -0.02360 CC   
-   1.0 HIS-N:ND1  -0.15100 NA   
-   1.0 HIS-N:HD1   0.38210 H    
-   1.0 HIS-N:CE1  -0.00110 CR   
-   1.0 HIS-N:HE1   0.26450 H5   
-   1.0 HIS-N:NE2  -0.17390 NA   
-   1.0 HIS-N:CD2  -0.14330 CW   
-   1.0 HIS-N:HD2   0.24950 H4   
-   1.0 HIS-N:C     0.72140 C    
-   1.0 HIS-N:O    -0.60130 O    
-   1.0 HIS-N:N     0.25600 N3   
-   1.0 HIS-N:1H    0.17040 H    
-   1.0 HIS-N:2H    0.17040 H    
-   1.0 HIS-N:3H    0.17040 H    
-   1.0 HIS-N:CA    0.05810 CT   
-   1.0 HIS-N:HA    0.10470 HP   
-   1.0 HIS-N:CB    0.04840 CT   
-   1.0 HIS-N:1HB   0.05310 HC   
-   1.0 HIS-N:2HB   0.05310 HC   
-   1.0 HIS-N:CG   -0.02360 CC   
-   1.0 HIS-N:ND1  -0.15100 NA   
-   1.0 HIS-N:CE1  -0.00110 CR   
-   1.0 HIS-N:HE1   0.26450 H5   
-   1.0 HIS-N:NE2  -0.17390 NA   
-   1.0 HIS-N:HE2   0.39210 H    
-   1.0 HIS-N:CD2  -0.14330 CW   
-   1.0 HIS-N:HD2   0.24950 H4   
-   1.0 HIS-N:C     0.72140 C    
-   1.0 HIS-N:O    -0.60130 O    
-   1.0 HIS-N:N     0.25600 N3   
-   1.0 HIS-N:1H    0.17040 H    
-   1.0 HIS-N:2H    0.17040 H    
-   1.0 HIS-N:3H    0.17040 H    
-   1.0 HIS-N:CA    0.05810 CT   
-   1.0 HIS-N:HA    0.10470 HP   
-   1.0 HIS-N:CB    0.04840 CT   
-   1.0 HIS-N:1HB   0.05310 HC   
-   1.0 HIS-N:2HB   0.05310 HC   
-   1.0 HIS-N:CG   -0.02360 CC   
-   1.0 HIS-N:ND1  -0.15100 NA   
-   1.0 HIS-N:HD1   0.38210 H    
-   1.0 HIS-N:CE1  -0.00110 CR   
-   1.0 HIS-N:HE1   0.26450 H5   
-   1.0 HIS-N:NE2  -0.17390 NA   
-   1.0 HIS-N:HE2   0.39210 H    
-   1.0 HIS-N:CD2  -0.14330 CW   
-   1.0 HIS-N:HD2   0.24950 H4   
-   1.0 HIS-N:C     0.72140 C    
-   1.0 HIS-N:O    -0.60130 O    
-   1.0 TRP-N:N     0.19130 N3   
-   1.0 TRP-N:1H    0.18880 H    
-   1.0 TRP-N:2H    0.18880 H    
-   1.0 TRP-N:3H    0.18880 H    
-   1.0 TRP-N:CA    0.04210 CT   
-   1.0 TRP-N:HA    0.11620 HP   
-   1.0 TRP-N:CB    0.05430 CT   
-   1.0 TRP-N:1HB   0.02220 HC   
-   1.0 TRP-N:2HB   0.02220 HC   
-   1.0 TRP-N:CG   -0.16540 C*   
-   1.0 TRP-N:CD1  -0.17880 CW   
-   1.0 TRP-N:HD1   0.21950 H4   
-   1.0 TRP-N:NE1  -0.34440 NA   
-   1.0 TRP-N:HE1   0.34120 H    
-   1.0 TRP-N:CE2   0.15750 CN   
-   1.0 TRP-N:CZ2  -0.27100 CA   
-   1.0 TRP-N:HZ2   0.15890 HA   
-   1.0 TRP-N:CH2  -0.10800 CA   
-   1.0 TRP-N:HH2   0.14110 HA   
-   1.0 TRP-N:CZ3  -0.20340 CA   
-   1.0 TRP-N:HZ3   0.14580 HA   
-   1.0 TRP-N:CE3  -0.22650 CA   
-   1.0 TRP-N:HE3   0.16460 HA   
-   1.0 TRP-N:CD2   0.11320 CB   
-   1.0 TRP-N:C     0.61230 C    
-   1.0 TRP-N:O    -0.57130 O    
-   1.0 PHE-N:N     0.17370 N3   
-   1.0 PHE-N:1H    0.19210 H    
-   1.0 PHE-N:2H    0.19210 H    
-   1.0 PHE-N:3H    0.19210 H    
-   1.0 PHE-N:CA    0.07330 CT   
-   1.0 PHE-N:HA    0.10410 HP   
-   1.0 PHE-N:CB    0.03300 CT   
-   1.0 PHE-N:1HB   0.01040 HC   
-   1.0 PHE-N:2HB   0.01040 HC   
-   1.0 PHE-N:CG    0.00310 CA   
-   1.0 PHE-N:CD1  -0.13920 CA   
-   1.0 PHE-N:HD1   0.13740 HA   
-   1.0 PHE-N:CE1  -0.16020 CA   
-   1.0 PHE-N:HE1   0.14330 HA   
-   1.0 PHE-N:CZ   -0.12080 CA   
-   1.0 PHE-N:HZ    0.13290 HA   
-   1.0 PHE-N:CE2  -0.16030 CA   
-   1.0 PHE-N:HE2   0.14330 HA   
-   1.0 PHE-N:CD2  -0.13910 CA   
-   1.0 PHE-N:HD2   0.13740 HA   
-   1.0 PHE-N:C     0.61230 C    
-   1.0 PHE-N:O    -0.57130 O    
-   1.0 TYR-N:N     0.19400 N3   
-   1.0 TYR-N:1H    0.18730 H    
-   1.0 TYR-N:2H    0.18730 H    
-   1.0 TYR-N:3H    0.18730 H    
-   1.0 TYR-N:CA    0.05700 CT   
-   1.0 TYR-N:HA    0.09830 HP   
-   1.0 TYR-N:CB    0.06590 CT   
-   1.0 TYR-N:1HB   0.01020 HC   
-   1.0 TYR-N:2HB   0.01020 HC   
-   1.0 TYR-N:CG   -0.02050 CA   
-   1.0 TYR-N:CD1  -0.20020 CA   
-   1.0 TYR-N:HD1   0.17200 HA   
-   1.0 TYR-N:CE1  -0.22390 CA   
-   1.0 TYR-N:HE1   0.16500 HA   
-   1.0 TYR-N:CZ    0.31390 C    
-   1.0 TYR-N:OH   -0.55780 OH   
-   1.0 TYR-N:HH    0.40010 HO   
-   1.0 TYR-N:CE2  -0.22390 CA   
-   1.0 TYR-N:HE2   0.16500 HA   
-   1.0 TYR-N:CD2  -0.20020 CA   
-   1.0 TYR-N:HD2   0.17200 HA   
-   1.0 TYR-N:C     0.61230 C    
-   1.0 TYR-N:O    -0.57130 O    
-   1.0 GLU-N:N     0.00170 N3   
-   1.0 GLU-N:1H    0.23910 H    
-   1.0 GLU-N:2H    0.23910 H    
-   1.0 GLU-N:3H    0.23910 H    
-   1.0 GLU-N:CA    0.05880 CT   
-   1.0 GLU-N:HA    0.12020 HP   
-   1.0 GLU-N:CB    0.09090 CT   
-   1.0 GLU-N:1HB  -0.02320 HC   
-   1.0 GLU-N:2HB  -0.02320 HC   
-   1.0 GLU-N:CG   -0.02360 CT   
-   1.0 GLU-N:1HG  -0.03150 HC   
-   1.0 GLU-N:2HG  -0.03150 HC   
-   1.0 GLU-N:CD    0.80870 C    
-   1.0 GLU-N:OE1  -0.81890 O2   
-   1.0 GLU-N:OE2  -0.81890 O2   
-   1.0 GLU-N:C     0.56210 C    
-   1.0 GLU-N:O    -0.58890 O    
-   1.0 ASP-N:N     0.07820 N3   
-   1.0 ASP-N:1H    0.22000 H    
-   1.0 ASP-N:2H    0.22000 H    
-   1.0 ASP-N:3H    0.22000 H    
-   1.0 ASP-N:CA    0.02920 CT   
-   1.0 ASP-N:HA    0.11410 HP   
-   1.0 ASP-N:CB   -0.02350 CT   
-   1.0 ASP-N:1HB  -0.01690 HC   
-   1.0 ASP-N:2HB  -0.01690 HC   
-   1.0 ASP-N:CG    0.81940 C    
-   1.0 ASP-N:OD1  -0.80840 O2   
-   1.0 ASP-N:OD2  -0.80840 O2   
-   1.0 ASP-N:C     0.56210 C    
-   1.0 ASP-N:O    -0.58890 O    
-   1.0 LYS-N:N     0.09660 N3   
-   1.0 LYS-N:1H    0.21650 H    
-   1.0 LYS-N:2H    0.21650 H    
-   1.0 LYS-N:3H    0.21650 H    
-   1.0 LYS-N:CA   -0.00150 CT   
-   1.0 LYS-N:HA    0.11800 HP   
-   1.0 LYS-N:CB    0.02120 CT   
-   1.0 LYS-N:1HB   0.02830 HC   
-   1.0 LYS-N:2HB   0.02830 HC   
-   1.0 LYS-N:CG   -0.00480 CT   
-   1.0 LYS-N:1HG   0.01210 HC   
-   1.0 LYS-N:2HG   0.01210 HC   
-   1.0 LYS-N:CD   -0.06080 CT   
-   1.0 LYS-N:1HD   0.06330 HC   
-   1.0 LYS-N:2HD   0.06330 HC   
-   1.0 LYS-N:CE   -0.01810 CT   
-   1.0 LYS-N:1HE   0.11710 HP   
-   1.0 LYS-N:2HE   0.11710 HP   
-   1.0 LYS-N:NZ   -0.37640 N3   
-   1.0 LYS-N:1HZ   0.33820 H    
-   1.0 LYS-N:2HZ   0.33820 H    
-   1.0 LYS-N:3HZ   0.33820 H    
-   1.0 LYS-N:C     0.72140 C    
-   1.0 LYS-N:O    -0.60130 O    
-   1.0 PRO-N:N    -0.20200 N3
-   1.0 PRO-N:1H    0.31200 H    
-   1.0 PRO-N:2H    0.31200 H    
-   1.0 PRO-N:3H    0.31200 H    
-   1.0 PRO-N:CD   -0.01200 CT   
-   1.0 PRO-N:1HD   0.10000 HP   
-   1.0 PRO-N:2HD   0.10000 HP   
-   1.0 PRO-N:CG   -0.12100 CT   
-   1.0 PRO-N:1HG   0.10000 HC   
-   1.0 PRO-N:2HG   0.10000 HC   
-   1.0 PRO-N:CB   -0.11500 CT   
-   1.0 PRO-N:1HB   0.10000 HC   
-   1.0 PRO-N:2HB   0.10000 HC   
-   1.0 PRO-N:CA    0.10000 CT   
-   1.0 PRO-N:HA    0.10000 HP   
-   1.0 PRO-N:C     0.52600 C    
-   1.0 PRO-N:O    -0.50000 O    
-   1.0 CYS-N:N     0.13250 N3   
-   1.0 CYS-N:1H    0.20230 H    
-   1.0 CYS-N:2H    0.20230 H    
-   1.0 CYS-N:3H    0.20230 H    
-   1.0 CYS-N:CA    0.09270 CT   
-   1.0 CYS-N:HA    0.14110 HP   
-   1.0 CYS-N:CB   -0.11950 CT   
-   1.0 CYS-N:1HB   0.11880 H1   
-   1.0 CYS-N:2HB   0.11880 H1   
-   1.0 CYS-N:SG   -0.32980 SH   
-   1.0 CYS-N:HSG   0.19750 HS   
-   1.0 CYS-N:C     0.61230 C    
-   1.0 CYS-N:O    -0.57130 O    
-   1.0 CYS-NS:N    0.20690 N3   
-   1.0 CYS-NS:1H   0.18150 H    
-   1.0 CYS-NS:2H   0.18150 H    
-   1.0 CYS-NS:3H   0.18150 H    
-   1.0 CYS-NS:CA   0.10550 CT   
-   1.0 CYS-NS:HA   0.09220 HP   
-   1.0 CYS-NS:CB  -0.02770 CT   
-   1.0 CYS-NS:1HB  0.06800 H1   
-   1.0 CYS-NS:2HB  0.06800 H1   
-   1.0 CYS-NS:SG  -0.09840 S    
-   1.0 CYS-NS:C    0.61230 C    
-   1.0 CYS-NS:O   -0.57130 O    
-   1.0 MET-N:N     0.15920 N3   
-   1.0 MET-N:1H    0.19840 H    
-   1.0 MET-N:2H    0.19840 H    
-   1.0 MET-N:3H    0.19840 H    
-   1.0 MET-N:CA    0.02210 CT   
-   1.0 MET-N:HA    0.11160 HP   
-   1.0 MET-N:CB    0.08650 CT   
-   1.0 MET-N:1HB   0.01250 HC   
-   1.0 MET-N:2HB   0.01250 HC   
-   1.0 MET-N:CG    0.03340 CT   
-   1.0 MET-N:1HG   0.02920 H1   
-   1.0 MET-N:2HG   0.02920 H1   
-   1.0 MET-N:SD   -0.27740 S    
-   1.0 MET-N:CE   -0.03410 CT   
-   1.0 MET-N:1HE   0.05970 H1   
-   1.0 MET-N:2HE   0.05970 H1   
-   1.0 MET-N:3HE   0.05970 H1   
-   1.0 MET-N:C     0.61230 C    
-   1.0 MET-N:O    -0.57130 O    
-   1.0 ALA-C:N    -0.38210 N    
-   1.0 ALA-C:H     0.26810 H    
-   1.0 ALA-C:CA   -0.17470 CT   
-   1.0 ALA-C:HA    0.10670 H1   
-   1.0 ALA-C:CB   -0.20930 CT   
-   1.0 ALA-C:1HB   0.07640 HC   
-   1.0 ALA-C:2HB   0.07640 HC   
-   1.0 ALA-C:3HB   0.07640 HC   
-   1.0 ALA-C:C     0.77310 C    
-   1.0 ALA-C:O    -0.80550 O2   
-   1.0 ALA-C:OXT  -0.80550 O2   
-   1.0 GLY-C:N    -0.38210 N    
-   1.0 GLY-C:H     0.26810 H    
-   1.0 GLY-C:CA   -0.24930 CT   
-   1.0 GLY-C:1HA   0.10560 H1   
-   1.0 GLY-C:2HA   0.10560 H1   
-   1.0 GLY-C:C     0.72310 C    
-   1.0 GLY-C:O    -0.78550 O2   
-   1.0 GLY-C:OXT  -0.78550 O2   
-   1.0 SER-C:N    -0.38210 N    
-   1.0 SER-C:H     0.26810 H    
-   1.0 SER-C:CA   -0.27220 CT   
-   1.0 SER-C:HA    0.13040 H1   
-   1.0 SER-C:CB    0.11230 CT   
-   1.0 SER-C:1HB   0.08130 H1   
-   1.0 SER-C:2HB   0.08130 H1   
-   1.0 SER-C:OG   -0.65140 OH   
-   1.0 SER-C:HG    0.44740 HO   
-   1.0 SER-C:C     0.81130 C    
-   1.0 SER-C:O    -0.81320 O2   
-   1.0 SER-C:OXT  -0.81320 O2   
-   1.0 THR-C:N    -0.38210 N    
-   1.0 THR-C:H     0.26810 H    
-   1.0 THR-C:CA   -0.24200 CT   
-   1.0 THR-C:HA    0.12070 H1   
-   1.0 THR-C:CB    0.30250 CT   
-   1.0 THR-C:HB    0.00780 H1   
-   1.0 THR-C:CG2  -0.18530 CT   
-   1.0 THR-C:1HG2  0.05860 HC   
-   1.0 THR-C:2HG2  0.05860 HC   
-   1.0 THR-C:3HG2  0.05860 HC   
-   1.0 THR-C:OG1  -0.64960 OH   
-   1.0 THR-C:HG1   0.41190 HO   
-   1.0 THR-C:C     0.78100 C    
-   1.0 THR-C:O    -0.80440 O2   
-   1.0 THR-C:OXT  -0.80440 O2   
-   1.0 LEU-C:N    -0.38210 N    
-   1.0 LEU-C:H     0.26810 H    
-   1.0 LEU-C:CA   -0.28470 CT   
-   1.0 LEU-C:HA    0.13460 H1   
-   1.0 LEU-C:CB   -0.24690 CT   
-   1.0 LEU-C:1HB   0.09740 HC   
-   1.0 LEU-C:2HB   0.09740 HC   
-   1.0 LEU-C:CG    0.37060 CT   
-   1.0 LEU-C:HG   -0.03740 HC   
-   1.0 LEU-C:CD1  -0.41630 CT   
-   1.0 LEU-C:1HD1  0.10380 HC   
-   1.0 LEU-C:2HD1  0.10380 HC   
-   1.0 LEU-C:3HD1  0.10380 HC   
-   1.0 LEU-C:CD2  -0.41630 CT   
-   1.0 LEU-C:1HD2  0.10380 HC   
-   1.0 LEU-C:2HD2  0.10380 HC   
-   1.0 LEU-C:3HD2  0.10380 HC   
-   1.0 LEU-C:C     0.83260 C    
-   1.0 LEU-C:O    -0.81990 O2   
-   1.0 LEU-C:OXT  -0.81990 O2   
-   1.0 ILE-C:N    -0.38210 N    
-   1.0 ILE-C:H     0.26810 H    
-   1.0 ILE-C:CA   -0.31000 CT   
-   1.0 ILE-C:HA    0.13750 H1   
-   1.0 ILE-C:CB    0.03630 CT   
-   1.0 ILE-C:HB    0.07660 HC   
-   1.0 ILE-C:CG2  -0.34980 CT   
-   1.0 ILE-C:1HG2  0.10210 HC   
-   1.0 ILE-C:2HG2  0.10210 HC   
-   1.0 ILE-C:3HG2  0.10210 HC   
-   1.0 ILE-C:CG1  -0.03230 CT   
-   1.0 ILE-C:1HG1  0.03210 HC   
-   1.0 ILE-C:2HG1  0.03210 HC   
-   1.0 ILE-C:CD1  -0.06990 CT   
-   1.0 ILE-C:1HD1  0.01960 HC   
-   1.0 ILE-C:2HD1  0.01960 HC   
-   1.0 ILE-C:3HD1  0.01960 HC   
-   1.0 ILE-C:C     0.83430 C    
-   1.0 ILE-C:O    -0.81900 O2   
-   1.0 ILE-C:OXT  -0.81900 O2   
-   1.0 NME-C:N      -0.41570 N    
-   1.0 NME-C:H       0.27190 H    
-   1.0 NME-C:CH3    -0.14900 CT   
-   1.0 NME-C:1HH3    0.09760 H1   
-   1.0 NME-C:2HH3    0.09760 H1   
-   1.0 NME-C:3HH3    0.09760 H1   
-   1.0 VAL-C:N    -0.38210 N    
-   1.0 VAL-C:H     0.26810 H    
-   1.0 VAL-C:CA   -0.34380 CT   
-   1.0 VAL-C:HA    0.14380 H1   
-   1.0 VAL-C:CB    0.19400 CT   
-   1.0 VAL-C:HB    0.03080 HC   
-   1.0 VAL-C:CG1  -0.30640 CT   
-   1.0 VAL-C:1HG1  0.08360 HC   
-   1.0 VAL-C:2HG1  0.08360 HC   
-   1.0 VAL-C:3HG1  0.08360 HC   
-   1.0 VAL-C:CG2  -0.30640 CT   
-   1.0 VAL-C:1HG2  0.08360 HC   
-   1.0 VAL-C:2HG2  0.08360 HC   
-   1.0 VAL-C:3HG2  0.08360 HC   
-   1.0 VAL-C:C     0.83500 C    
-   1.0 VAL-C:O    -0.81730 O2   
-   1.0 VAL-C:OXT  -0.81730 O2   
-   1.0 ASN-C:N    -0.38210 N    
-   1.0 ASN-C:H     0.26810 H    
-   1.0 ASN-C:CA   -0.20800 CT   
-   1.0 ASN-C:HA    0.13580 H1   
-   1.0 ASN-C:CB   -0.22990 CT   
-   1.0 ASN-C:1HB   0.10230 HC   
-   1.0 ASN-C:2HB   0.10230 HC   
-   1.0 ASN-C:CG    0.71530 C    
-   1.0 ASN-C:OD1  -0.60100 O    
-   1.0 ASN-C:ND2  -0.90840 N    
-   1.0 ASN-C:1HD2  0.41500 H    
-   1.0 ASN-C:2HD2  0.41500 H    
-   1.0 ASN-C:C     0.80500 C    
-   1.0 ASN-C:O    -0.81470 O2   
-   1.0 ASN-C:OXT  -0.81470 O2   
-   1.0 GLN-C:N    -0.38210 N    
-   1.0 GLN-C:H     0.26810 H    
-   1.0 GLN-C:CA   -0.22480 CT   
-   1.0 GLN-C:HA    0.12320 H1   
-   1.0 GLN-C:CB   -0.06640 CT   
-   1.0 GLN-C:1HB   0.04520 HC   
-   1.0 GLN-C:2HB   0.04520 HC   
-   1.0 GLN-C:CG   -0.02100 CT   
-   1.0 GLN-C:1HG   0.02030 HC   
-   1.0 GLN-C:2HG   0.02030 HC   
-   1.0 GLN-C:CD    0.70930 C    
-   1.0 GLN-C:OE1  -0.60980 O    
-   1.0 GLN-C:NE2  -0.95740 N    
-   1.0 GLN-C:1HE2  0.43040 H    
-   1.0 GLN-C:2HE2  0.43040 H    
-   1.0 GLN-C:C     0.77750 C    
-   1.0 GLN-C:O    -0.80420 O2   
-   1.0 GLN-C:OXT  -0.80420 O2   
-   1.0 ARG-C:N    -0.34810 N    
-   1.0 ARG-C:H     0.27640 H    
-   1.0 ARG-C:CA   -0.30680 CT   
-   1.0 ARG-C:HA    0.14470 H1   
-   1.0 ARG-C:CB   -0.03740 CT   
-   1.0 ARG-C:1HB   0.03710 HC   
-   1.0 ARG-C:2HB   0.03710 HC   
-   1.0 ARG-C:CG    0.07440 CT   
-   1.0 ARG-C:1HG   0.01850 HC   
-   1.0 ARG-C:2HG   0.01850 HC   
-   1.0 ARG-C:CD    0.11140 CT   
-   1.0 ARG-C:1HD   0.04680 H1   
-   1.0 ARG-C:2HD   0.04680 H1   
-   1.0 ARG-C:NE   -0.55640 N2   
-   1.0 ARG-C:HE    0.34790 H    
-   1.0 ARG-C:CZ    0.83680 CA   
-   1.0 ARG-C:NH1  -0.87370 N2   
-   1.0 ARG-C:1HH1  0.44930 H    
-   1.0 ARG-C:2HH1  0.44930 H    
-   1.0 ARG-C:NH2  -0.87370 N2   
-   1.0 ARG-C:1HH2  0.44930 H    
-   1.0 ARG-C:2HH2  0.44930 H    
-   1.0 ARG-C:C     0.85570 C    
-   1.0 ARG-C:O    -0.82660 O2   
-   1.0 ARG-C:OXT  -0.82660 O2   
-   1.0 HIS-C:N    -0.34810 N    
-   1.0 HIS-C:H     0.27640 H    
-   1.0 HIS-C:CA   -0.14450 CT   
-   1.0 HIS-C:HA    0.11150 H1   
-   1.0 HIS-C:CB   -0.08000 CT   
-   1.0 HIS-C:1HB   0.08680 HC   
-   1.0 HIS-C:2HB   0.08680 HC   
-   1.0 HIS-C:CG    0.02980 CC   
-   1.0 HIS-C:ND1  -0.15010 NA   
-   1.0 HIS-C:HD1   0.38830 H    
-   1.0 HIS-C:CE1  -0.02510 CR   
-   1.0 HIS-C:HE1   0.26940 H5   
-   1.0 HIS-C:NE2  -0.16830 NA   
-   1.0 HIS-C:CD2  -0.12560 CW   
-   1.0 HIS-C:HD2   0.23360 H4   
-   1.0 HIS-C:C     0.80320 C    
-   1.0 HIS-C:O    -0.81770 O2   
-   1.0 HIS-C:OXT  -0.81770 O2   
-   1.0 HIS-C:N    -0.34810 N    
-   1.0 HIS-C:H     0.27640 H    
-   1.0 HIS-C:CA   -0.14450 CT   
-   1.0 HIS-C:HA    0.11150 H1   
-   1.0 HIS-C:CB   -0.08000 CT   
-   1.0 HIS-C:1HB   0.08680 HC   
-   1.0 HIS-C:2HB   0.08680 HC   
-   1.0 HIS-C:CG    0.02980 CC   
-   1.0 HIS-C:ND1  -0.15010 NA   
-   1.0 HIS-C:CE1  -0.02510 CR   
-   1.0 HIS-C:HE1   0.26940 H5   
-   1.0 HIS-C:NE2  -0.16830 NA   
-   1.0 HIS-C:HE2   0.39130 H    
-   1.0 HIS-C:CD2  -0.12560 CW   
-   1.0 HIS-C:HD2   0.23360 H4   
-   1.0 HIS-C:C     0.80320 C    
-   1.0 HIS-C:O    -0.81770 O2   
-   1.0 HIS-C:OXT  -0.81770 O2   
-   1.0 HIS-C:N    -0.34810 N    
-   1.0 HIS-C:H     0.27640 H    
-   1.0 HIS-C:CA   -0.14450 CT   
-   1.0 HIS-C:HA    0.11150 H1   
-   1.0 HIS-C:CB   -0.08000 CT   
-   1.0 HIS-C:1HB   0.08680 HC   
-   1.0 HIS-C:2HB   0.08680 HC   
-   1.0 HIS-C:CG    0.02980 CC   
-   1.0 HIS-C:ND1  -0.15010 NA   
-   1.0 HIS-C:HD1   0.38830 H    
-   1.0 HIS-C:CE1  -0.02510 CR   
-   1.0 HIS-C:HE1   0.26940 H5   
-   1.0 HIS-C:NE2  -0.16830 NA   
-   1.0 HIS-C:HE2   0.39130 H    
-   1.0 HIS-C:CD2  -0.12560 CW   
-   1.0 HIS-C:HD2   0.23360 H4   
-   1.0 HIS-C:C     0.80320 C    
-   1.0 HIS-C:O    -0.81770 O2   
-   1.0 HIS-C:OXT  -0.81770 O2   
-   1.0 TRP-C:N    -0.38210 N    
-   1.0 TRP-C:H     0.26810 H    
-   1.0 TRP-C:CA   -0.20840 CT   
-   1.0 TRP-C:HA    0.12720 H1   
-   1.0 TRP-C:CB   -0.07420 CT   
-   1.0 TRP-C:1HB   0.04970 HC   
-   1.0 TRP-C:2HB   0.04970 HC   
-   1.0 TRP-C:CG   -0.07960 C*   
-   1.0 TRP-C:CD1  -0.18080 CW   
-   1.0 TRP-C:HD1   0.20430 H4   
-   1.0 TRP-C:NE1  -0.33160 NA   
-   1.0 TRP-C:HE1   0.34130 H    
-   1.0 TRP-C:CE2   0.12220 CN   
-   1.0 TRP-C:CZ2  -0.25940 CA   
-   1.0 TRP-C:HZ2   0.15670 HA   
-   1.0 TRP-C:CH2  -0.10200 CA   
-   1.0 TRP-C:HH2   0.14010 HA   
-   1.0 TRP-C:CZ3  -0.22870 CA   
-   1.0 TRP-C:HZ3   0.15070 HA   
-   1.0 TRP-C:CE3  -0.18370 CA   
-   1.0 TRP-C:HE3   0.14910 HA   
-   1.0 TRP-C:CD2   0.10780 CB   
-   1.0 TRP-C:C     0.76580 C    
-   1.0 TRP-C:O    -0.80110 O2   
-   1.0 TRP-C:OXT  -0.80110 O2   
-   1.0 PHE-C:N    -0.38210 N    
-   1.0 PHE-C:H     0.26810 H    
-   1.0 PHE-C:CA   -0.18250 CT   
-   1.0 PHE-C:HA    0.10980 H1   
-   1.0 PHE-C:CB   -0.09590 CT   
-   1.0 PHE-C:1HB   0.04430 HC   
-   1.0 PHE-C:2HB   0.04430 HC   
-   1.0 PHE-C:CG    0.05520 CA   
-   1.0 PHE-C:CD1  -0.13000 CA   
-   1.0 PHE-C:HD1   0.14080 HA   
-   1.0 PHE-C:CE1  -0.18470 CA   
-   1.0 PHE-C:HE1   0.14610 HA   
-   1.0 PHE-C:CZ   -0.09440 CA   
-   1.0 PHE-C:HZ    0.12800 HA   
-   1.0 PHE-C:CE2  -0.18470 CA   
-   1.0 PHE-C:HE2   0.14610 HA   
-   1.0 PHE-C:CD2  -0.13000 CA   
-   1.0 PHE-C:HD2   0.14080 HA   
-   1.0 PHE-C:C     0.76600 C    
-   1.0 PHE-C:O    -0.80260 O2   
-   1.0 PHE-C:OXT  -0.80260 O2   
-   1.0 TYR-C:N    -0.38210 N    
-   1.0 TYR-C:H     0.26810 H    
-   1.0 TYR-C:CA   -0.20150 CT   
-   1.0 TYR-C:HA    0.10920 H1   
-   1.0 TYR-C:CB   -0.07520 CT   
-   1.0 TYR-C:1HB   0.04900 HC   
-   1.0 TYR-C:2HB   0.04900 HC   
-   1.0 TYR-C:CG    0.02430 CA   
-   1.0 TYR-C:CD1  -0.19220 CA   
-   1.0 TYR-C:HD1   0.17800 HA   
-   1.0 TYR-C:CE1  -0.24580 CA   
-   1.0 TYR-C:HE1   0.16730 HA   
-   1.0 TYR-C:CZ    0.33950 C    
-   1.0 TYR-C:OH   -0.56430 OH   
-   1.0 TYR-C:HH    0.40170 HO   
-   1.0 TYR-C:CE2  -0.24580 CA   
-   1.0 TYR-C:HE2   0.16730 HA   
-   1.0 TYR-C:CD2  -0.19220 CA   
-   1.0 TYR-C:HD2   0.17800 HA   
-   1.0 TYR-C:C     0.78170 C    
-   1.0 TYR-C:O    -0.80700 O2   
-   1.0 TYR-C:OXT  -0.80700 O2   
-   1.0 GLU-C:N    -0.51920 N    
-   1.0 GLU-C:H     0.30550 H    
-   1.0 GLU-C:CA   -0.20590 CT   
-   1.0 GLU-C:HA    0.13990 H1   
-   1.0 GLU-C:CB    0.00710 CT   
-   1.0 GLU-C:1HB  -0.00780 HC   
-   1.0 GLU-C:2HB  -0.00780 HC   
-   1.0 GLU-C:CG    0.06750 CT   
-   1.0 GLU-C:1HG  -0.05480 HC   
-   1.0 GLU-C:2HG  -0.05480 HC   
-   1.0 GLU-C:CD    0.81830 C    
-   1.0 GLU-C:OE1  -0.82200 O2   
-   1.0 GLU-C:OE2  -0.82200 O2   
-   1.0 GLU-C:C     0.74200 C    
-   1.0 GLU-C:O    -0.79300 O2   
-   1.0 GLU-C:OXT  -0.79300 O2   
-   1.0 ASP-C:N    -0.51920 N    
-   1.0 ASP-C:H     0.30550 H    
-   1.0 ASP-C:CA   -0.18170 CT   
-   1.0 ASP-C:HA    0.10460 H1   
-   1.0 ASP-C:CB   -0.06770 CT   
-   1.0 ASP-C:1HB  -0.02120 HC   
-   1.0 ASP-C:2HB  -0.02120 HC   
-   1.0 ASP-C:CG    0.88510 C    
-   1.0 ASP-C:OD1  -0.81620 O2   
-   1.0 ASP-C:OD2  -0.81620 O2   
-   1.0 ASP-C:C     0.72560 C    
-   1.0 ASP-C:O    -0.78870 O2   
-   1.0 ASP-C:OXT  -0.78870 O2   
-   1.0 LYS-C:N    -0.34810 N    
-   1.0 LYS-C:H     0.27640 H    
-   1.0 LYS-C:CA   -0.29030 CT   
-   1.0 LYS-C:HA    0.14380 H1   
-   1.0 LYS-C:CB   -0.05380 CT   
-   1.0 LYS-C:1HB   0.04820 HC   
-   1.0 LYS-C:2HB   0.04820 HC   
-   1.0 LYS-C:CG    0.02270 CT   
-   1.0 LYS-C:1HG   0.01340 HC   
-   1.0 LYS-C:2HG   0.01340 HC   
-   1.0 LYS-C:CD   -0.03920 CT   
-   1.0 LYS-C:1HD   0.06110 HC   
-   1.0 LYS-C:2HD   0.06110 HC   
-   1.0 LYS-C:CE   -0.01760 CT   
-   1.0 LYS-C:1HE   0.11210 HP   
-   1.0 LYS-C:2HE   0.11210 HP   
-   1.0 LYS-C:NZ   -0.37410 N3   
-   1.0 LYS-C:1HZ   0.33740 H    
-   1.0 LYS-C:2HZ   0.33740 H    
-   1.0 LYS-C:3HZ   0.33740 H    
-   1.0 LYS-C:C     0.84880 C    
-   1.0 LYS-C:O    -0.82520 O2   
-   1.0 LYS-C:OXT  -0.82520 O2   
-   1.0 PRO-C:N    -0.28020 N    
-   1.0 PRO-C:CD    0.04340 CT   
-   1.0 PRO-C:1HD   0.03310 H1   
-   1.0 PRO-C:2HD   0.03310 H1   
-   1.0 PRO-C:CG    0.04660 CT   
-   1.0 PRO-C:1HG   0.01720 HC   
-   1.0 PRO-C:2HG   0.01720 HC   
-   1.0 PRO-C:CB   -0.05430 CT   
-   1.0 PRO-C:1HB   0.03810 HC   
-   1.0 PRO-C:2HB   0.03810 HC   
-   1.0 PRO-C:CA   -0.13360 CT   
-   1.0 PRO-C:HA    0.07760 H1   
-   1.0 PRO-C:C     0.66310 C    
-   1.0 PRO-C:O    -0.76970 O2   
-   1.0 PRO-C:OXT  -0.76970 O2   
-   1.0 CYS-C:N    -0.38210 N    
-   1.0 CYS-C:H     0.26810 H    
-   1.0 CYS-C:CA   -0.16350 CT   
-   1.0 CYS-C:HA    0.13960 H1   
-   1.0 CYS-C:CB   -0.19960 CT   
-   1.0 CYS-C:1HB   0.14370 H1   
-   1.0 CYS-C:2HB   0.14370 H1   
-   1.0 CYS-C:SG   -0.31020 SH   
-   1.0 CYS-C:HSG   0.20680 HS   
-   1.0 CYS-C:C     0.74970 C    
-   1.0 CYS-C:O    -0.79810 O2   
-   1.0 CYS-C:OXT  -0.79810 O2   
-   1.0 CYS-CS:N   -0.38210 N    
-   1.0 CYS-CS:H    0.26810 H    
-   1.0 CYS-CS:CA  -0.13180 CT   
-   1.0 CYS-CS:HA   0.09380 H1   
-   1.0 CYS-CS:CB  -0.19430 CT   
-   1.0 CYS-CS:1HB  0.12280 H1   
-   1.0 CYS-CS:2HB  0.12280 H1   
-   1.0 CYS-CS:SG  -0.05290 S    
-   1.0 CYS-CS:C    0.76180 C    
-   1.0 CYS-CS:O   -0.80410 O2   
-   1.0 CYS-CS:OXT -0.80410 O2   
-   1.0 MET-C:N    -0.38210 N    
-   1.0 MET-C:H     0.26810 H    
-   1.0 MET-C:CA   -0.25970 CT   
-   1.0 MET-C:HA    0.12770 H1   
-   1.0 MET-C:CB   -0.02360 CT   
-   1.0 MET-C:1HB   0.04800 HC   
-   1.0 MET-C:2HB   0.04800 HC   
-   1.0 MET-C:CG    0.04920 CT   
-   1.0 MET-C:1HG   0.03170 H1   
-   1.0 MET-C:2HG   0.03170 H1   
-   1.0 MET-C:SD   -0.26920 S    
-   1.0 MET-C:CE   -0.03760 CT   
-   1.0 MET-C:1HE   0.06250 H1   
-   1.0 MET-C:2HE   0.06250 H1   
-   1.0 MET-C:3HE   0.06250 H1   
-   1.0 MET-C:C     0.80130 C    
-   1.0 MET-C:O    -0.81050 O2   
-   1.0 MET-C:OXT  -0.81050 O2   
-   1.0 CA:CA       2.00000 C0
-   1.0 MG:MG       2.00000 MG
-   1.0 CH4-M:C       0.00000 CT
-   1.0 CH4-M:1H      0.00000 H1
-   1.0 CH4-M:2H      0.00000 H1
-   1.0 CH4-M:3H      0.00000 H1
-   1.0 CH4-M:4H      0.00000 H1
-   1.0 PCA:N      -0.720984 N
-   1.0 PCA:H       0.374677 H
-   1.0 PCA:CA     -0.025874 CT
-   1.0 PCA:C       0.865161 C
-   1.0 PCA:O      -0.798202 O
-   1.0 PCA:CB      0.114954 CT
-   1.0 PCA:CG     -0.126748 CT
-   1.0 PCA:CD      0.770356 C
-   1.0 PCA:OE     -0.682912 O
-   1.0 PCA:HA      0.039708 H1
-   1.0 PCA:1HB     0.000266 HC
-   1.0 PCA:2HB    -0.031861 HC
-   1.0 PCA:1HG     0.034072 HC
-   1.0 PCA:2HG     0.025655 HC
-   1.0 PCA:OXT    -0.838268 O
-   1.0 PCA-N:N      -0.720984 N
-   1.0 PCA-N:H       0.374677 H
-   1.0 PCA-N:CA     -0.025874 CT
-   1.0 PCA-N:C       0.865161 C
-   1.0 PCA-N:O      -0.798202 O
-   1.0 PCA-N:CB      0.114954 CT
-   1.0 PCA-N:CG     -0.126748 CT
-   1.0 PCA-N:CD      0.770356 C
-   1.0 PCA-N:OE     -0.682912 O
-   1.0 PCA-N:HA      0.039708 H1
-   1.0 PCA-N:1HB     0.000266 HC
-   1.0 PCA-N:2HB    -0.031861 HC
-   1.0 PCA-N:1HG     0.034072 HC
-   1.0 PCA-N:2HG     0.025655 HC
-   1.0 PCA-M:N      -0.720984 N
-   1.0 PCA-M:H       0.374677 H
-   1.0 PCA-M:CA     -0.025874 CT
-   1.0 PCA-M:C       0.865161 C
-   1.0 PCA-M:O      -0.798202 O
-   1.0 PCA-M:CB      0.114954 CT
-   1.0 PCA-M:CG     -0.126748 CT
-   1.0 PCA-M:CD      0.770356 C
-   1.0 PCA-M:OE     -0.682912 O
-   1.0 PCA-M:HA      0.039708 H1
-   1.0 PCA-M:1HB     0.000266 HC
-   1.0 PCA-M:2HB    -0.031861 HC
-   1.0 PCA-M:1HG     0.034072 HC
-   1.0 PCA-M:2HG     0.025655 HC
-   1.0 PCA-M:OXT    -0.838268 O
Binary file CADDSuite-1.5/data/OpenBabel/._CMakeLists.txt has changed
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--- a/CADDSuite-1.5/data/OpenBabel/CMakeLists.txt	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,54 +0,0 @@
-# 2008-03-15
-
-set(to_install
-    aromatic.txt
-    atomtyp.txt
-    babel_povray3.inc
-    bondtyp.txt
-    element.txt
-    fragments.txt
-    gaff.dat
-    gaff.prm
-    ghemical.prm
-    isotope-small.txt
-    isotope.txt
-    logp.txt
-    MACCS.txt
-    mmff94.ff
-    mmff94s.ff
-    mmffang.par
-    mmffbndk.par
-    mmffbond.par
-    mmffchg.par
-    mmffdef.par
-    mmffdfsb.par
-    mmffoop.par
-    mmffpbci.par
-    mmffprop.par
-    mmffstbn.par
-    mmfftor.par
-    mmffvdw.par
-    mmffs_oop.par
-    mmffs_tor.par
-    mr.txt
-    patterns.txt
-    phmodel.txt
-    plugindefines.txt
-    psa.txt
-    qeq.txt
-    resdata.txt
-    ringtyp.txt
-    SMARTS_InteLigand.txt
-    space-groups.txt
-    superatom.txt
-    svgformat.script
-    torlib.txt
-    types.txt
-    UFF.prm
-)
-
-if(NOT MSVC)
-  install(FILES ${to_install} DESTINATION share/openbabel/${BABEL_VERSION})
-else(NOT MSVC)
-  install(FILES ${to_install} DESTINATION bin/data)
-endif(NOT MSVC)
--- a/CADDSuite-1.5/data/OpenBabel/MACCS.txt	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,199 +0,0 @@
-#Comments after SMARTS
-# Extracted from RDKit r1553 Nov 2010 rdkit/Chem/MACCSKeys.py
-#
-# Copyright (C) 2001-2008 greg Landrum and Rational Discovery LLC
-#
-#   @@ All Rights Reserved @@
-#  This file is part of the RDKit.
-#  The contents are covered by the terms of the BSD license
-#  which is included in the file license.txt, found at the root
-#  of the RDKit source tree.
-#
-# SMARTS definitions for the publically available MACCS keys
-
-# I compared the MACCS fingerprints generated here with those from two
-# other packages (not MDL, unfortunately). Of course there are
-# disagreements between the various fingerprints still, but I think
-# these definitions work pretty well. Some notes:
-
-# 1) most of the differences have to do with aromaticity
-# 2) there's a discrepancy sometimes because the current RDKit
-# definitions do not require multiple matches to be distinct. e.g. the
-# SMILES C(=O)CC(=O) can match the (hypothetical) key O=CC twice in my
-# definition. It's not clear to me what the correct behavior is.
-# 3) Some keys are not fully defined in the MDL documentation
-# 4) Two keys, 125 and 166, have to be done outside of SMARTS.
-# 5) Key 1 (ISOTOPE) isn't defined
-
-# these are SMARTS patterns corresponding to the MDL MACCS keys
-  1:('?',0), # ISOTOPE
-  #2:('[#103,#104,#105,#106,#107,#106,#109,#110,#111,#112]',0),  # ISOTOPE Not complete
-  2:('[#103,#104]',0),  # ISOTOPE Not complete
-  3:('[Ge,As,Se,Sn,Sb,Te,Tl,Pb,Bi]',0), # Group IVa,Va,VIa Periods 4-6 (Ge...)  *NOTE* spec wrong
-  4:('[Ac,Th,Pa,U,Np,Pu,Am,Cm,Bk,Cf,Es,Fm,Md,No,Lr]',0), # actinide
-  5:('[Sc,Ti,Y,Zr,Hf]',0), # Group IIIB,IVB (Sc...)  *NOTE* spec wrong
-  6:('[La,Ce,Pr,Nd,Pm,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu]',0), # Lanthanide
-  7:('[V,Cr,Mn,Nb,Mo,Tc,Ta,W,Re]',0), # Group VB,VIB,VIIB (V...) *NOTE* spec wrong
-  8:('[!#6;!#1]1~*~*~*~1',0), # QAAA@1
-  9:('[Fe,Co,Ni,Ru,Rh,Pd,Os,Ir,Pt]',0), # Group VIII (Fe...)
-  10:('[Be,Mg,Ca,Sr,Ba,Ra]',0), # Group IIa (Alkaline earth)
-  11:('*1~*~*~*~1',0), # 4M Ring
-  12:('[Cu,Zn,Ag,Cd,Au,Hg]',0), # Group IB,IIB (Cu..)
-  13:('[#8]~[#7](~[#6])~[#6]',0), # ON(C)C
-  14:('[#16]-[#16]',0), # S-S
-  15:('[#8]~[#6](~[#8])~[#8]',0), # OC(O)O
-  16:('[!#6;!#1]1~*~*~1',0), # QAA@1
-  17:('[#6]#[#6]',0), #CTC
-  18:('[B,Al,Ga,In,Tl]',0), # Group IIIA (B...) *NOTE* spec wrong
-  19:('*1~*~*~*~*~*~*~1',0), # 7M Ring
-  20:('[Si]',0), #Si
-  21:('[#6]=[#6](~[!#6;!#1])~[!#6;!#1]',0), # C=C(Q)Q
-  22:('*1~*~*~1',0), # 3M Ring
-  23:('[#7]~[#6](~[#8])~[#8]',0), # NC(O)O
-  24:('[#7]-[#8]',0), # N-O
-  25:('[#7]~[#6](~[#7])~[#7]',0), # NC(N)N
-  26:('[#6]=;@[#6](@*)@*',0), # C$=C($A)$A
-  27:('[I]',0), # I
-  28:('[!#6;!#1]~[CH2]~[!#6;!#1]',0), # QCH2Q
-  29:('[#15]',0),# P
-  30:('[#6]~[!#6;!#1](~[#6])(~[#6])~*',0), # CQ(C)(C)A
-  31:('[!#6;!#1]~[F,Cl,Br,I]',0), # QX
-  32:('[#6]~[#16]~[#7]',0), # CSN
-  33:('[#7]~[#16]',0), # NS
-  34:('[CH2]=*',0), # CH2=A
-  35:('[Li,Na,K,Rb,Cs,Fr]',0), # Group IA (Alkali Metal)
-  36:('[#16R]',0), # S Heterocycle
-  37:('[#7]~[#6](~[#8])~[#7]',0), # NC(O)N
-  38:('[#7]~[#6](~[#6])~[#7]',0), # NC(C)N
-  39:('[#8]~[#16](~[#8])~[#8]',0), # OS(O)O
-  40:('[#16]-[#8]',0), # S-O
-  41:('[#6]#[#7]',0), # CTN
-  42:('F',0), # F
-  43:('[!C;!c;!#1;!H0]~*~[!C;!c;!#1;!H0]',0), # QHAQH
-  44:('?',0), # OTHER
-  45:('[#6]=[#6]~[#7]',0), # C=CN
-  46:('Br',0), # BR
-  47:('[#16]~*~[#7]',0), # SAN
-  48:('[#8]~[!#6;!#1](~[#8])(~[#8])',0), # OQ(O)O
-  49:('[!+0]',0), # CHARGE  
-  50:('[#6]=[#6](~[#6])~[#6]',0), # C=C(C)C
-  51:('[#6]~[#16]~[#8]',0), # CSO
-  52:('[#7]~[#7]',0), # NN
-  53:('[!#6;!#1;!H0]~*~*~*~[!#6;!#1;!H0]',0), # QHAAAQH
-  54:('[!#6;!#1;!H0]~*~*~[!#6;!#1;!H0]',0), # QHAAQH
-  55:('[#8]~[#16]~[#8]',0), #OSO
-  56:('[#8]~[#7](~[#8])~[#6]',0), # ON(O)C
-  57:('[#8R]',0), # O Heterocycle
-  58:('[!#6;!#1]~[#16]~[!#6;!#1]',0), # QSQ
-  59:('[#16]!:*:*',0), # Snot%A%A
-  60:('[#16]=[#8]',0), # S=O
-  61:('*~[#16](~*)~*',0), # AS(A)A
-  62:('*@*!@*@*',0), # A$!A$A
-  63:('[#7]=[#8]',0), # N=O
-  64:('*@*!@[#16]',0), # A$A!S
-  65:('c:n',0), # C%N
-  66:('[#6]~[#6](~[#6])(~[#6])~*',0), # CC(C)(C)A
-  67:('[!#6;!#1]~[#16]',0), # QS
-  68:('[!#6;!#1;!H0]~[!#6;!#1;!H0]',0), # QHQH (&...) FIX: incomplete definition
-  69:('[!#6;!#1]~[!#6;!#1;!H0]',0), # QQH
-  70:('[!#6;!#1]~[#7]~[!#6;!#1]',0), # QNQ
-  71:('[#7]~[#8]',0), # NO
-  72:('[#8]~*~*~[#8]',0), # OAAO
-  73:('[#16]=*',0), # S=A
-  74:('[CH3]~*~[CH3]',0), # CH3ACH3
-  75:('*!@[#7]@*',0), # A!N$A
-  76:('[#6]=[#6](~*)~*',0), # C=C(A)A
-  77:('[#7]~*~[#7]',0), # NAN
-  78:('[#6]=[#7]',0), # C=N
-  79:('[#7]~*~*~[#7]',0), # NAAN
-  80:('[#7]~*~*~*~[#7]',0), # NAAAN
-  81:('[#16]~*(~*)~*',0), # SA(A)A
-  82:('*~[CH2]~[!#6;!#1;!H0]',0), # ACH2QH
-  83:('[!#6;!#1]1~*~*~*~*~1',0), # QAAAA@1
-  84:('[NH2]',0), #NH2
-  85:('[#6]~[#7](~[#6])~[#6]',0), # CN(C)C
-  86:('[C;H2,H3][!#6;!#1][C;H2,H3]',0), # CH2QCH2
-  87:('[F,Cl,Br,I]!@*@*',0), # X!A$A
-  88:('[#16]',0), # S
-  89:('[#8]~*~*~*~[#8]',0), # OAAAO
-  90:('[$([!#6;!#1;!H0]~*~*~[CH2]~*),$([!#6;!#1;!H0;R]1@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~[R]1@[R]@[CH2;R]1)]',0), # QHAACH2A
-  91:('[$([!#6;!#1;!H0]~*~*~*~[CH2]~*),$([!#6;!#1;!H0;R]1@[R]@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~[R]1@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~*~[R]1@[R]@[CH2;R]1)]',0), # QHAAACH2A
-  92:('[#8]~[#6](~[#7])~[#6]',0), # OC(N)C
-  93:('[!#6;!#1]~[CH3]',0), # QCH3
-  94:('[!#6;!#1]~[#7]',0), # QN
-  95:('[#7]~*~*~[#8]',0), # NAAO
-  96:('*1~*~*~*~*~1',0), # 5 M ring
-  97:('[#7]~*~*~*~[#8]',0), # NAAAO
-  98:('[!#6;!#1]1~*~*~*~*~*~1',0), # QAAAAA@1
-  99:('[#6]=[#6]',0), # C=C
-  100:('*~[CH2]~[#7]',0), # ACH2N
-  101:('[$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1)]',0), # 8M Ring or larger. This only handles up to ring sizes of 14
-  102:('[!#6;!#1]~[#8]',0), # QO
-  103:('Cl',0), # CL
-  104:('[!#6;!#1;!H0]~*~[CH2]~*',0), # QHACH2A
-  105:('*@*(@*)@*',0), # A$A($A)$A
-  106:('[!#6;!#1]~*(~[!#6;!#1])~[!#6;!#1]',0), # QA(Q)Q
-  107:('[F,Cl,Br,I]~*(~*)~*',0), # XA(A)A
-  108:('[CH3]~*~*~*~[CH2]~*',0), # CH3AAACH2A
-  109:('*~[CH2]~[#8]',0), # ACH2O
-  110:('[#7]~[#6]~[#8]',0), # NCO
-  111:('[#7]~*~[CH2]~*',0), # NACH2A
-  112:('*~*(~*)(~*)~*',0), # AA(A)(A)A
-  113:('[#8]!:*:*',0), # Onot%A%A
-  114:('[CH3]~[CH2]~*',0), # CH3CH2A
-  115:('[CH3]~*~[CH2]~*',0), # CH3ACH2A
-  116:('[$([CH3]~*~*~[CH2]~*),$([CH3]~*1~*~[CH2]1)]',0), # CH3AACH2A
-  117:('[#7]~*~[#8]',0), # NAO
-  118:('[$(*~[CH2]~[CH2]~*),$(*1~[CH2]~[CH2]1)]',1), # ACH2CH2A > 1
-  119:('[#7]=*',0), # N=A
-  120:('[!#6;R]',1), # Heterocyclic atom > 1 (&...) FIX: incomplete definition
-  121:('[#7;R]',0), # N Heterocycle
-  122:('*~[#7](~*)~*',0), # AN(A)A
-  123:('[#8]~[#6]~[#8]',0), # OCO
-  124:('[!#6;!#1]~[!#6;!#1]',0), # QQ
-  125:('?',0), # Aromatic Ring > 1
-  126:('*!@[#8]!@*',0), # A!O!A
-  127:('*@*!@[#8]',1), # A$A!O > 1 (&...) FIX: incomplete definition
-  128:('[$(*~[CH2]~*~*~*~[CH2]~*),$([R]1@[CH2;R]@[R]@[R]@[R]@[CH2;R]1),$(*~[CH2]~[R]1@[R]@[R]@[CH2;R]1),$(*~[CH2]~*~[R]1@[R]@[CH2;R]1)]',0), # ACH2AAACH2A
-  129:('[$(*~[CH2]~*~*~[CH2]~*),$([R]1@[CH2]@[R]@[R]@[CH2;R]1),$(*~[CH2]~[R]1@[R]@[CH2;R]1)]',0), # ACH2AACH2A
-  130:('[!#6;!#1]~[!#6;!#1]',1), # QQ > 1 (&...)  FIX: incomplete definition
-  131:('[!#6;!#1;!H0]',1), # QH > 1
-  132:('[#8]~*~[CH2]~*',0), # OACH2A
-  133:('*@*!@[#7]',0), # A$A!N
-  134:('[F,Cl,Br,I]',0), # X (HALOGEN)
-  135:('[#7]!:*:*',0), # Nnot%A%A
-  136:('[#8]=*',1), # O=A>1 
-  137:('[!C;!c;R]',0), # Heterocycle
-  138:('[!#6;!#1]~[CH2]~*',1), # QCH2A>1 (&...) FIX: incomplete definition
-  139:('[O;!H0]',0), # OH
-  140:('[#8]',3), # O > 3 (&...) FIX: incomplete definition
-  141:('[CH3]',2), # CH3 > 2  (&...) FIX: incomplete definition
-  142:('[#7]',1), # N > 1
-  143:('*@*!@[#8]',0), # A$A!O
-  144:('*!:*:*!:*',0), # Anot%A%Anot%A
-  145:('*1~*~*~*~*~*~1',1), # 6M ring > 1
-  146:('[#8]',2), # O > 2
-  147:('[$(*~[CH2]~[CH2]~*),$([R]1@[CH2;R]@[CH2;R]1)]',0), # ACH2CH2A
-  148:('*~[!#6;!#1](~*)~*',0), # AQ(A)A
-  149:('[C;H3,H4]',1), # CH3 > 1
-  150:('*!@*@*!@*',0), # A!A$A!A
-  151:('[#7;!H0]',0), # NH
-  152:('[#8]~[#6](~[#6])~[#6]',0), # OC(C)C
-  153:('[!#6;!#1]~[CH2]~*',0), # QCH2A
-  154:('[#6]=[#8]',0), # C=O
-  155:('*!@[CH2]!@*',0), # A!CH2!A
-  156:('[#7]~*(~*)~*',0), # NA(A)A
-  157:('[#6]-[#8]',0), # C-O
-  158:('[#6]-[#7]',0), # C-N
-  159:('[#8]',1), # O>1
-  160:('[C;H3,H4]',0), #CH3
-  161:('[#7]',0), # N
-  162:('a',0), # Aromatic
-  163:('*1~*~*~*~*~*~1',0), # 6M Ring
-  164:('[#8]',0), # O
-  165:('[R]',0), # Ring
-  166:('?',0), # Fragments  FIX: this can't be done in SMARTS
-
-# obabel -:"CNO" -oftp -xs
-# 24: N-O	68: QHQH (&...) 	69: QQH	71: NO	93: QCH3	94: QN	102: QO
-# 124: QQ	131: QH > 1	*2  139: OH	151: NH	158: C-N	160: CH3	161: N	164: O	
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--- a/CADDSuite-1.5/data/OpenBabel/SMARTS_InteLigand.txt	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,983 +0,0 @@
-#
-#              SMARTS Patterns for Functional Group Classification 
-#
-#              written by Christian Laggner 
-#              Copyright 2005 Inte:Ligand Software-Entwicklungs und Consulting GmbH
-#
-#              Released under the Lesser General Public License (LGPL license)
-#              see http://www.gnu.org/copyleft/lesser.html
-#              Modified from Version 221105
-#####################################################################################################
-
-# General Stuff:
-# These patters were written in an attempt to represent the classification of organic compounds 
-# from the viewpoint of an organic chemist.
-# They are often very restrictive. This may be generally a good thing, but it also takes some time
-# for filtering/indexing large compound sets. 
-# For filtering undesired groups (in druglike compounds) one will want to have more general patterns 
-# (e.g. you don't want *any* halide of *any* acid, *neither* aldehyde *nor* formyl esters and amides, ...). 
-#
-
-# Part I: Carbon 
-# ==============
-
-
-# I.1: Carbon-Carbon Bonds
-# ------------------------
-
-# I.1.1 Alkanes:
-
-Primary_carbon: [CX4H3][#6]
-
-Secondary_carbon: [CX4H2]([#6])[#6]
-
-Tertiary_carbon: [CX4H1]([#6])([#6])[#6]
-
-Quaternary_carbon: [CX4]([#6])([#6])([#6])[#6]
-
-
-# I.1.2 C-C double and Triple Bonds
-
-Alkene: [CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] 
-# sp2 C may be substituted only by C or H - 
-# does not hit ketenes and allenes, nor enamines, enols and the like
-
-Alkyne: [CX2]#[CX2]
-# non-carbon substituents (e.g. alkynol ethers) are rather rare, thus no further discrimination
-
-Allene: [CX3]=[CX2]=[CX3]
-
-
-# I.2: One Carbon-Hetero Bond
-# ---------------------------
-
-
-# I.2.1 Alkyl Halogenides
-
-Alkylchloride: [ClX1][CX4]
-# will also hit chloromethylethers and the like, but no chloroalkenes, -alkynes or -aromats 
-# a more restrictive version can be obtained by modifying the Alcohol string.
-
-Alkylfluoride: [FX1][CX4]
-
-Alkylbromide: [BrX1][CX4]
-
-Alkyliodide: [IX1][CX4]
-
-
-# I.2.2 Alcohols and Ethers
-
-Alcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])]
-# nonspecific definition, no acetals, aminals, and the like
-
-Primary_alcohol: [OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])]
-
-Secondary_alcohol: [OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])]
-
-Tertiary_alcohol: [OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])]
-
-Dialkylether: [OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]
-# no acetals and the like; no enolethers
-
-Dialkylthioether: [SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]
-# no acetals and the like; no enolethers
-
-Alkylarylether: [OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]
-# no acetals and the like; no enolethers
-
-Diarylether: [c][OX2][c]
-
-Alkylarylthioether: [SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]
-
-Diarylthioether: [c][SX2][c]
-
-Oxonium: [O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])]
-# can't be aromatic, thus O and not #8
-
-# I.2.3 Amines
-
-Amine: [NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])]
-# hits all amines (prim/sec/tert/quart), including ammonium salts, also enamines, but not amides, imides, aminals, ...
-
-# the following amines include also the protonated forms 
-
-Primary_aliph_amine: [NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
-
-Secondary_aliph_amine: [NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
-
-Tertiary_aliph_amine: [NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
-
-Quaternary_aliph_ammonium: [NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
-
-Primary_arom_amine: [NX3H2+0,NX4H3+]c
-
-Secondary_arom_amine: [NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
-
-Tertiary_arom_amine: [NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
-
-Quaternary_arom_ammonium: [NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
-
-Secondary_mixed_amine: [NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])]
-
-Tertiary_mixed_amine: [NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])]
-
-Quaternary_mixed_ammonium: [NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])]
-
-Ammonium: [N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])]
-# only C and H substituents allowed. Quaternary or protonated amines
-# NX4+ or Nv4+ is not recognized by Daylight's depictmatch if less than four C are present
-
-
-# I.2.4 Others
-
-Alkylthiol: [SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])]
-
-Dialkylthioether: [SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])]
-
-Alkylarylthioether: [SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])]
-
-Disulfide: [SX2D2][SX2D2]
-
-1,2-Aminoalcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])]
-# does not hit alpha-amino acids, enaminoalcohols, 1,2-aminoacetals, o-aminophenols, etc.
-
-1,2-Diol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H]
-# does not hit alpha-hydroxy acids, enolalcohols, 1,2-hydroxyacetals, 1,2-diphenols, etc.
-
-1,1-Diol: [OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H]
-
-Hydroperoxide: [OX2H][OX2]
-#does not neccessarily have to be connected to a carbon atom, includes also hydrotrioxides
-
-Peroxo: [OX2D2][OX2D2]
-
-Organolithium_compounds: [LiX1][#6,#14]
-
-Organomagnesium_compounds: [MgX2][#6,#14]
-# not restricted to Grignard compounds, also dialkyl Mg
-
-Organometallic_compounds: [!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-]
-# very general, includes all metals covalently bound to carbon 
-
-
-# I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
-# ----------------------------
-
-# I.3.1 Double Bond to Hetero
-
-Aldehyde: [$([CX3H][#6]),$([CX3H2])]=[OX1]
-# hits aldehydes including formaldehyde
-
-Ketone: [#6][CX3](=[OX1])[#6]
-# does not include oxo-groups connected to a (hetero-) aromatic ring
-
-Thioaldehyde: [$([CX3H][#6]),$([CX3H2])]=[SX1]
-
-Thioketone: [#6][CX3](=[SX1])[#6]
-# does not include thioxo-groups connected to a (hetero-) aromatic ring
-
-Imine: [NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])]
-# nitrogen is not part of an amidelike strukture, nor of an aromatic ring, but can be part of an aminal or similar
-
-Immonium: [NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])]
-
-Oxime: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H]
-
-Oximether: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])]
-# ether, not ester or amide; does not hit isoxazole
-
-
-# I.3.2. Two Single Bonds to Hetero
-
-Acetal: [OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]
-# does not hit hydroxy-methylesters, ketenacetals, hemiacetals, orthoesters, etc.
-
-Hemiacetal: [OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]
-
-Aminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] 
-# Ns are not part of an amide or similar. v3 ist to exclude nitro and similar groups
-
-Hemiaminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H]
-
-Thioacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])]
-
-Thiohemiacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H]
-
-Halogen_acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]
-# hits chloromethylenethers and other reactive alkylating agents
-
-Acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
-# includes all of the above and other combinations (S-C-N, hydrates, ...), but still no aminomethylenesters and similar
-
-Halogenmethylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]
-# also reactive alkylating agents. Acid does not have to be carboxylic acid, also S- and P-based acids allowed
-
-NOS_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
-# Same as above, but N,O or S instead of halogen. Ester/amide allowed only on one side 
-
-Hetero_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
-# Combination of the last two patterns
-
-Cyanhydrine: [NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H]
-
-
-# I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
-
-Chloroalkene: [ClX1][CX3]=[CX3]
-
-Fluoroalkene: [FX1][CX3]=[CX3]
-
-Bromoalkene: [BrX1][CX3]=[CX3]
-
-Iodoalkene: [IX1][CX3]=[CX3]
-
-Enol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3]
-# no phenols
-
-Endiol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H]
-# no 1,2-diphenols, ketenacetals, ...
-
-Enolether: [OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3]
-# finds also endiodiethers, but not enolesters, no aromats
-
-Enolester: [OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])]
-
-
-Enamine: [NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3]
-# does not hit amines attached to aromatic rings, nor may the nitrogen be aromatic
-
-Thioenol: [SX2H][CX3;$([H1]),$(C[#6])]=[CX3]
-
-Thioenolether: [SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3]
-
-
-# I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
-# ------------------------------
-
-Acylchloride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1] 
-
-Acylfluoride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1] 
-
-Acylbromide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1] 
-
-Acyliodide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1]
-
-Acylhalide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1]
-# all of the above
-
-
-# The following contains all simple carboxylic combinations of O, N, S, & Hal -
-# - acids, esters, amides, ... as well as a few extra cases (anhydride, hydrazide...)
-# Cyclic structures (including aromats) like lactones, lactames, ... got their own  
-# definitions. Structures where both heteroatoms are part of an aromatic ring  
-# (oxazoles, imidazoles, ...) were excluded.
-
-Carboxylic_acid: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])]
-# includes carboxylate anions
-
-Carboxylic_ester:  [CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
-# does not hit anhydrides or lactones
-
-Lactone: [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])]
-# may also be aromatic
-
-Carboxylic_anhydride: [CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1])
-# anhydride formed by two carboxylic acids, no mixed anhydrides (e.g. between carboxylic acid and sulfuric acid); may be part of a ring, even aromatic
-
-Carboxylic_acid_derivative: [$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6]
-# includes most of the structures of I.4 and many more, also 1,3-heteroaromatics such as isoxazole
-
-Carbothioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])]
-# hits both tautomeric forms, as well as anions
-
-Carbothioic_S_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])]
-
-Carbothioic_S_lactone: [#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])]
-# may also be aromatic
-
-Carbothioic_O_ester: [CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])]
-
-Carbothioic_O_lactone: [#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])]
-
-Carbothioic_halide: [CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1]
-
-Carbodithioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])]
-
-Carbodithioic_ester: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])]
-
-Carbodithiolactone: [#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])]
-
-
-Amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-# does not hit lactames
-
-Primary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2]
-
-Secondary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])]
-
-Tertiary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])]
-
-Lactam: [#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-# cyclic amides, may also be aromatic
-
-Alkyl_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])
-# may be part of a ring, even aromatic. only C allowed at central N. May also be triacyl amide
-
-N_hetero_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])
-# everything else than H or C at central N
-
-Imide_acidic: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1])
-# can be deprotonated
-
-Thioamide: [$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-# does not hit thiolactames
-
-Thiolactam: [#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-# cyclic thioamides, may also be aromatic
-
-
-Oximester: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])]
-# may also be part of a ring / aromatic
-
-Amidine: [NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])]
-# only basic amidines, not as part of aromatic ring (e.g. imidazole)
-
-Hydroxamic_acid: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])]
-
-Hydroxamic_acid_ester: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])]
-# does not hit anhydrides of carboxylic acids withs hydroxamic acids
-
-
-Imidoacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]
-# not cyclic 
-
-Imidoacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]  
-# the enamide-form of lactames. may be aromatic like 2-hydroxypyridine 
-
-Imidoester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]
-# esters of the above structures. no anhydrides. 
-
-Imidolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]
-# no oxazoles and similar
-
-Imidothioacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])]
-# not cyclic 
-
-Imidothioacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])]  
-# the enamide-form of thiolactames. may be aromatic like 2-thiopyridine 
-
-Imidothioester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]
-# thioesters of the above structures. no anhydrides. 
-
-Imidothiolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]
-# no thioxazoles and similar
-
-Amidine: [#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])]
-# only basic amidines, not substituted by carbonyl or thiocarbonyl, not as part of a ring 
-
-Imidolactam: [#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])]  
-# one of the two C~N bonds is part of a ring (may be aromatic), but not both - thus no imidazole
-
-Imidoylhalide: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]
-# not cyclic
-
-Imidoylhalide_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]
-# may also be aromatic
- 
-# may be ring, aromatic, substituted with carbonyls, hetero, ...
-# (everything else would get too complicated)
-
-Amidrazone: [$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])]
-# hits both tautomers. as above, it may be ring, aromatic, substituted with carbonyls, hetero, ...
-
-
-Alpha_aminoacid: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-]
-# N may be alkylated, but not part of an amide (as in peptides), ionic forms are included
-# includes also non-natural aminoacids with double-bonded or two aliph./arom. substituents at alpha-C 
-# N may not be aromatic as in 1H-pyrrole-2-carboxylic acid
-
-Alpha_hydroxyacid: [OX2H][C][CX3](=[OX1])[OX2H,OX1-]
-
-Peptide_middle: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]
-# finds peptidic structures which are neither C- nor N-terminal. Both neighbours must be amino-acids/peptides
-
-Peptide_C_term: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-]
-# finds C-terminal amino acids
-
-Peptide_N_term: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]
-# finds N-terminal amino acids. As above, N may be substituted, but not part of an amide-bond.
-
-
-Carboxylic_orthoester: [#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6] 
-# hits also anhydride like struktures (e. g. HC(OMe)2-OC=O residues)
-
-Ketene: [CX3]=[CX2]=[OX1]
-
-Ketenacetal: [#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3]
-# includes aminals, silylacetals, ketenesters, etc. C=C DB is not aromatic, everything else may be
-
-Nitrile: [NX1]#[CX2]
-# includes cyanhydrines
-
-Isonitrile: [CX1-]#[NX2+]
-
-
-Vinylogous_carbonyl_or_carboxyl_derivative: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I]
-# may be part of a ring, even aromatic
-
-Vinylogous_acid: [#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])]
-
-Vinylogous_ester: [#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])]
-
-Vinylogous_amide: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Vinylogous_halide: [#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1]
-
-
-
-# I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
-# -----------------------------
-
-Carbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])]
-# may be part of a ring, even aromatic
-
-Carbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1]
-
-Carbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])]
-# unstable
-
-Carbonic_acid_derivatives: [!#6][#6X3](=[!#6])[!#6]
-
-
-Thiocarbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])]
-# may be part of a ring, even aromatic
-
-Thiocarbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1]
-
-Thiocarbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])]
-
-
-Urea:[#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])]
-# no check whether part of imide, biuret, etc. Aromatic structures are only hit if
-# both N share no double bonds, like in the dioxo-form of uracil
-
-Thiourea: [#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])]
-
-Isourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])]
-# O may be substituted. no check whether further amide-like bonds are present. Aromatic 
-# structures are only hit if single bonded N shares no additional double bond, like in
-# the 1-hydroxy-3-oxo form of uracil
-
-Isothiourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])]
-
-Guanidine: [N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+]
-# also hits guanidinium salts. v3 and v4 to avoid nitroamidines
-
-Carbaminic_acid: [NX3]C(=[OX1])[O;X2H,X1-]
-# quite unstable, unlikely to be found. Also hits salts
-
-Urethan: [#7X3][#6](=[OX1])[#8X2][#6]
-# also hits when part of a ring, no check whether the last C is part of carbonyl
-
-Biuret: [#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3]
-
-Semicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1]
-
-Carbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1]
-
-Semicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1]
-
-Carbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1]
-
-Thiosemicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1]
-
-Thiocarbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1]
-
-Thiosemicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1]
-
-Thiocarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1]
-
-
-Isocyanate: [NX2]=[CX2]=[OX1]
-
-Cyanate: [OX2][CX2]#[NX1]
-
-Isothiocyanate: [NX2]=[CX2]=[SX1]
-
-Thiocyanate: [SX2][CX2]#[NX1]
-
-Carbodiimide: [NX2]=[CX2]=[NX2]
-
-Orthocarbonic_derivatives: [CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I]
-# halogen allowed just once, to avoid mapping to -OCF3 and similar groups (much more
-# stable as for example C(OCH3)4)
-
-
-# I.6 Aromatics
-# -------------
-
-# I know that this classification is not very logical, arylamines are found under I.2 ...
-
-Phenol: [OX2H][c]
-
-1,2-Diphenol: [OX2H][c][c][OX2H]
-
-Arylchloride: [Cl][c]
-
-Arylfluoride: [F][c]
-
-Arylbromide: [Br][c]
-
-Aryliodide: [I][c]
-
-Arylthiol: [SX2H][c]
-
-Iminoarene: [c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])]
-# N may be substituted with H or C, but not carbonyl or similar
-# aromatic atom is always C, not S or P (these are not planar when substituted)
-
-Oxoarene: [c]=[OX1]
-
-Thioarene: [c]=[SX1]
-
-Hetero_N_basic_H: [nX3H1+0]
-# as in pyrole. uncharged to exclude pyridinium ions
-
-Hetero_N_basic_no_H: [nX3H0+0]
-# as in N-methylpyrole. uncharged to exclude pyridinium ions
-
-Hetero_N_nonbasic: [nX2,nX3+]
-# as in pyridine, pyridinium
-
-Hetero_O: [o]
-
-Hetero_S: [sX2]
-# X2 because Daylight's depictmatch falsely describes C1=CS(=O)C=C1 as aromatic
-# (is not planar because of lonepair at S)
-
-Heteroaromatic: [a;!c]
-
-
-# Part II: N, S, P, Si, B 
-# =======================
-
-
-# II.1 Nitrogen
-# -------------
-
-Nitrite: [NX2](=[OX1])[O;$([X2]),$([X1-])]
-# hits nitrous acid, its anion, esters, and other O-substituted derivatives 
-
-Thionitrite: [SX2][NX2]=[OX1]
-
-Nitrate: [$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] 
-# hits nitric acid, its anion, esters, and other O-substituted derivatives 
-
-Nitro: [$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]
-# hits nitro groups attached to C,N, ... but not nitrates
-
-Nitroso: [NX2](=[OX1])[!#7;!#8]
-# no nitrites, no nitrosamines
-
-Azide: [NX1]~[NX2]~[NX2,NX1]
-# hits both mesomeric forms, also anion
-
-Acylazide: [CX3](=[OX1])[NX2]~[NX2]~[NX1]
-
-Diazo: [$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] 
-
-Diazonium: [#6][NX2+]#[NX1]
-
-Nitrosamine: [#7;!$(N*=O)][NX2]=[OX1]
-
-Nitrosamide: [NX2](=[OX1])N-*=O
-# includes nitrososulfonamides
-
-N-Oxide: [$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] 
-# Hits both forms. Won't hit azoxy, nitro, nitroso, or nitrate.
-
-
-Hydrazine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])]
-# no hydrazides
-
-Hydrazone: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6]
-
-Hydroxylamine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])]
-# no discrimination between O-, N-, and O,N-substitution
-
-
-# II.2 Sulfur
-# -----------
-
-Sulfon: [$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])]
-# can't be aromatic, thus S and not #16
-
-Sulfoxide: [$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])]
-
-Sulfonium: [S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])]
-# can't be aromatic, thus S and not #16
-
-Sulfuric_acid: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
-# includes anions
-
-Sulfuric_monoester: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfuric_diester: [SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfuric_monoamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]
-
-Sulfuric_diamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Sulfuric_esteramide: [SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfuric_derivative: [SX4D4](=[!#6])(=[!#6])([!#6])[!#6]
-# everything else (would not be a "true" derivative of sulfuric acid, if one of the substituents were less electronegative 
-# than sulfur, but this should be very very rare, anyway)
-
-
-
-#### sulfurous acid and derivatives missing!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-
-
-
-Sulfonic_acid: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])]
-
-Sulfonamide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Sulfonic_ester: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfonic_halide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1]
-
-Sulfonic_derivative: [SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6]
-# includes all of the above and many more
-# for comparison: this is what "all sulfonic derivatives but not the ones above" would look like:
-# [$([SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6;!O])[!#6]),$([SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[!$([FX1,ClX1,BrX1,IX1]);!$([#6]);!$([OX2H]);!$([OX1-]);!$([OX2][#6;!$(C=[O,N,S])]);!$([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])])]
-
-
-Sulfinic_acid: [SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])]
-
-Sulfinic_amide: [SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Sulfinic_ester: [SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfinic_halide: [SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1]
-
-Sulfinic_derivative: [SX3;$([H1]),$([H0][#6])](=[!#6])[!#6]
-
-Sulfenic_acid: [SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])]
-
-Sulfenic_amide: [SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Sulfenic_ester: [SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])]
-
-Sulfenic_halide: [SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1]
-
-Sulfenic_derivative: [SX2;$([H1]),$([H0][#6])][!#6]
-
-
-# II.3 Phosphorous
-# ----------------
-
-Phosphine: [PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])]
-# similar to amine, but less restrictive: includes also amide- and aminal-analogues 
-
-Phosphine_oxide: [PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])]
-
-Phosphonium: [P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])]
-# similar to Ammonium
-
-Phosphorylen: [PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])]
-
-
-# conventions for the following acids and derivatives: 
-# acids find protonated and deprotonated acids
-# esters do not find mixed anhydrides ( ...P-O-C(=O))
-# derivatives: subtituents which go in place of the OH and =O are not H or C (may also be O, 
-# thus including acids and esters)
-
-Phosphonic_acid: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
-# includes anions
-
-Phosphonic_monoester: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphonic_diester: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphonic_monoamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonic_diamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonic_esteramide: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonic_acid_derivative: [PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6]
-# all of the above and much more 
-
-
-Phosphoric_acid: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
-# includes anions
-
-Phosphoric_monoester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphoric_diester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphoric_triester: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphoric_monoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_diamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_triamide: [PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_monoestermonoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_diestermonoamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_monoesterdiamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_acid_derivative: [PX4D4](=[!#6])([!#6])([!#6])[!#6]
-
-
-Phosphinic_acid: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])]
-
-Phosphinic_ester: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphinic_amide: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphinic_acid_derivative: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6]
-
-
-Phosphonous_acid: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
-
-Phosphonous_monoester: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphonous_diester: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphonous_monoamide: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonous_diamide: [PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonous_esteramide: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonous_derivatives: [PX3;$([D2]),$([D3][#6])]([!#6])[!#6]
-
-
-Phosphinous_acid: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])]
-
-Phosphinous_ester: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])]
-
-Phosphinous_amide: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphinous_derivatives: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6]
-
-
-# II.4 Silicon
-# ------------
-
-Quart_silane: [SiX4]([#6])([#6])([#6])[#6]
-# four C-substituents. non-reactive, non-toxic, in experimental phase for drug development
-
-Non-quart_silane: [SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])]
-# has 1-4 hydride(s), reactive. Daylight's depictmatch does not add hydrogens automatically to 
-# the free positions at Si, thus Hs had to be added implicitly
-
-Silylmonohalide: [SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6]
-# reagents for inserting protection groups
-
-Het_trialkylsilane: [SiX4]([!#6])([#6])([#6])[#6]
-# mostly acid-labile protection groups such as trimethylsilyl-ethers 
-
-Dihet_dialkylsilane: [SiX4]([!#6])([!#6])([#6])[#6]
-
-Trihet_alkylsilane: [SiX4]([!#6])([!#6])([!#6])[#6]
-
-Silicic_acid_derivative: [SiX4]([!#6])([!#6])([!#6])[!#6]
-# four substituent which are neither C nor H
-
-
-# II.5 Boron
-# ----------
-
-Trialkylborane: [BX3]([#6])([#6])[#6] 
-# also carbonyls allowed
-
-Boric_acid_derivatives: [BX3]([!#6])([!#6])[!#6]
-# includes acids, esters, amides, ... H-substituent at B is very rare.
-
-Boronic_acid_derivative: [BX3]([!#6])([!#6])[!#6]
-# # includes acids, esters, amides, ...
-
-Borohydride: [BH1,BH2,BH3,BH4]
-# at least one H attached to B
-
-Quaternary_boron: [BX4]
-# mostly borates (negative charge), in complex with Lewis-base
-
-
-
-# Part III: Some Special Patterns
-# ===============================
-
-
-# III.1 Chains
-# ------------
-
-# some simple chains
-
-
-
-# III.2 Rings
-# -----------
-
-Aromatic: a
-
-Heterocyclic: [!#6;!R0]
-# may be aromatic or not
-
-Epoxide: [OX2r3]1[#6r3][#6r3]1
-# toxic/reactive. may be annelated to aromat, but must not be aromatic itself (oxirane-2,3-dione)
-
-NH_aziridine: [NX3H1r3]1[#6r3][#6r3]1
-# toxic/reactive according to Maybridge's garbage filter
-
-Spiro: [D4R;$(*(@*)(@*)(@*)@*)]
-# at least two different rings can be found which are sharing just one atom.
-# these two rings can be connected by a third ring, so it matches also some 
-# bridged systems, like morphine
-
-Annelated_rings: [R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]
-# two different rings sharing exactly two atoms
-
-Bridged_rings: [R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])]
-# part of two or more rings, not spiro, not annelated -> finds bridgehead atoms, 
-# but only if they are not annelated at the same time - otherwise impossible (?)
-# to distinguish from non-bridgehead annelated atoms
-
-# some basic ring-patterns (just size, no other information):
-
-
-
-
-
-# III.3 Sugars and Nucleosides/Nucleotides, Steroids
-# --------------------------------------------------
-
-# because of the large variety of sugar derivatives, different patterns can be applied.
-# The choice of patterns and their combinations will depend on the contents of the database
-# e.g. natural products, nucleoside analoges with modified sugars, ... as well as on the 
-# desired restriction
-
-
-Sugar_pattern_1: [OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)]
-# 5 or 6-membered ring containing one O and at least one (r5) or two (r6) oxygen-substituents. 
-
-Sugar_pattern_2: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
-# 5 or 6-membered ring containing one O and an acetal-like bond at postion 2. 
-
-Sugar_pattern_combi: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)]
-# combination of the two above
-
-Sugar_pattern_2_reducing: [OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)]
-# 5 or 6-membered cyclic hemi-acetal
-
-Sugar_pattern_2_alpha: [OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
-# 5 or 6-membered cyclic hemi-acetal
-
-Sugar_pattern_2_beta: [OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
-# 5 or 6-membered cyclic hemi-acetal
-
-##Poly_sugar_1: ([OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)].[OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)])
-# pattern1 occours more than once (in same molecule, but moieties don't have to be adjacent!)
-
-##Poly_sugar_2: ([OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)].[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)])
-# pattern2 occours more than once (in same molecule, but moieties don't have to be adjacent!)
-
-
-# III.4 Everything else...
-# ------------------------
-
-Conjugated_double_bond: *=*[*]=,#,:[*]
-
-Conjugated_tripple_bond: *#*[*]=,#,:[*]
-
-Cis_double_bond: */[D2]=[D2]\*
-# only one single-bonded substituent on each DB-atom. no aromats. 
-# only found when character of DB is explicitely stated.
-
-Trans_double_bond: */[D2]=[D2]/*
-# analog
-
-Mixed_anhydrides: [$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))]
-# should hits all combinations of two acids
-
-Halogen_on_hetero: [FX1,ClX1,BrX1,IX1][!#6]
-
-Halogen_multi_subst: [F,Cl,Br,I;!$([X1]);!$([X0-])]
-# Halogen which is not mono-substituted nor an anion, e.g. chlorate.
-# Most of these cases should be also filtered by Halogen_on_hetero.
-
-Trifluoromethyl: [FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1])
-# C with three F attached, connected to anything which is not another halogen
-
-C_ONS_bond: [#6]~[#7,#8,#16]
-# probably all drug-like molecules have at least one O, N, or S connected to a C -> nice filter
-
-## Mixture: (*).(*)
-# two or more seperate parts, may also be salt
-# component-level grouping is not yet supported in Open Babel Version 2.0
-
-
-Charged: [!+0]
-
-Anion: [-1,-2,-3,-4,-5,-6,-7]
-
-Kation: [+1,+2,+3,+4,+5,+6,+7]
-
-Salt: ([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7])
-# two or more seperate components with opposite charges
-
-##Zwitterion: ([-1,-2,-3,-4,-5,-6,-7].[+1,+2,+3,+4,+5,+6,+7])
-# both negative and positive charges somewhere within the same molecule. 
-
-1,3-Tautomerizable: [$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)]
-# 1,3 migration of H allowed. Includes keto/enol and amide/enamide. 
-# Aromatic rings must stay aromatic - no keto form of phenol 
-
-1,5-Tautomerizable: [$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)]
-
-Rotatable_bond: [!$(*#*)&!D1]-!@[!$(*#*)&!D1]
-# taken from http://www.daylight.com/support/contrib/smarts/content.html
-
-Michael_acceptor: [CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])]
-# the classical case: C=C near carbonyl, nitrile, nitro, or similar
-# Oxo-heteroaromats and similar are not included.
-
-Dicarbodiazene: [CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1])
-# Michael-like acceptor, see Mitsunobu reaction
-
-# H-Bond_donor:
-
-# H-Bond_acceptor:
-
-# Pos_ionizable:
-
-# Neg_ionizable:
-
-# Unlikely_ions: 
-# O+,N-,C+,C-, ...
-
-CH-acidic: [$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)]
-# C-H alpha to carbony, nitro or similar, C is not double-bonded, only C, H, S,P=O and nitro substituents allowed. 
-# pentadiene is included. acids, their salts, prim./sec. amides, and imides are excluded. 
-# hits also CH-acidic_strong
-
-CH-acidic_strong: [CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]
-# same as above (without pentadiene), but carbonyl or similar on two or three sides
-
-Chiral_center_specified: [$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)]
-# Hits atoms with tetrahedral chirality, if chiral center is specified in the SMILES string
-# depictmach does not find oxonium, sulfonium, or sulfoxides!
-
-# Chiral_center_unspecified: [$([*@?](~*)(~*)(*)*),$([*@?H](*)(*)*),$([*@?](~*)(*)*),$([*@?H](~*)~*)]
-# Hits atoms with tetrahedral chirality, if chiral center is not specified in the SMILES string
-# "@?" (unspecified chirality) is not yet supported in Open Babel Version 2.0 
- 
\ No newline at end of file
--- a/CADDSuite-1.5/data/OpenBabel/UFF.prm	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,277 +0,0 @@
-#
-# Open Babel file: UFF.prm
-#
-# Force field parameters for UFF, the Universal Force Field
-# Used by OBForceField and OBUFFForceField
-#
-# J. Am. Chem. Soc. (1992) 114(25) p. 10024-10035.
-# The parameters in this file are taken from the UFF implementation in RDKit
-# http://rdkit.org/
-#
-# Atom typing rules are based on UFF published atom descriptions
-# atom [SMARTS] [atomtype] [description]
-# These must be sorted according to the element and complexity
-#  of the type rule (i.e., generic rules first, more specific rules later)
-#
-# Parameters follow later
-# param Atom	r1	theta0	x1	D1	zeta	Z1	Vi	Uj	Xi	Hard	Radius
-
-#atom [#0]     Du          Dummy atom (e.g., ligand attachment point)
-atom [#1]     H_          Generic hydrogen
-atom [#1D2]   H_b         Bridging hydrogen
-atom [#2]     He4+4       Helium
-atom [#3]     Li          Lithium
-atom [#4]     Be3+2       Generic Be
-atom [#5]     B_2         Trigonal planar boron
-atom [#5D4]   B_3         Tetrahedral boron
-atom [#6]     C_3         Generic sp3 C
-atom [C^2]    C_2         sp2 non-aromatic C
-atom [C^1]    C_1         sp hybridized C
-atom [c]      C_R         aromatic C
-atom [#6H1D3r5] C_R       aromatic C (cyclopentadienyl ring)
-atom [#7]     N_3         Generic sp3 N
-atom [N^2]    N_2         sp2 non-aromatic N
-atom [N^1]    N_1         sp hybridized N
-atom [n]      N_R         aromatic N
-atom [#8]     O_3         generic, sp3 hybridized O
-atom [#8][#14] O_3_z      sp3 hybridized O for zeolites
-atom [O^2]    O_2         sp2 hybridized O
-atom [O^1]    O_1         sp hybridized O
-atom [o]      O_R         aromatic O
-atom [#9]     F_          generic F
-atom [#10]    Ne4+4
-atom [#11]    Na
-atom [#12]    Mg3+2
-atom [#13]    Al3
-atom [#14]    Si3
-#atom [#15]   P_3+q       Organometallic phosphine ligands
-atom [#15]    P_3+3       generic phosphorus
-atom [#15D5]  P_3+5       formal charge +5
-atom [#16]    S_3+2       generic S
-atom [#16+4]  S_3+4       S+4  ( SO2 )
-atom [#16+6]  S_3+6       S+6  ( SO3 / H2SO4 )
-atom [S^2]    S_2         non-aromatic sp2 S
-atom [s]      S_R         aromatic S
-atom [#17]    Cl
-atom [#18]    Ar4+4
-atom [#19]    K_
-atom [#20]    Ca6+2
-atom [#21]    Sc3+3
-atom [#22]    Ti6+4       generic Ti (6-valent)
-atom [#22D3]  Ti3+4
-atom [#23]    V_3+5
-atom [#24]    Cr6+3
-atom [#25]    Mn6+2
-atom [#26]    Fe6+2       generic Fe (6-valent)
-atom [#26D3]  Fe3+2
-atom [#27]    Co6+3
-atom [#28]    Ni4+2
-atom [#29]    Cu3+1
-atom [#30]    Zn3+2
-atom [#31]    Ga3+3
-atom [#32]    Ge3
-atom [#33]    As3+3
-atom [#34]    Se3+2
-atom [#35]    Br
-atom [#36]    Kr4+4
-atom [#37]    Rb
-atom [#38]    Sr6+2
-atom [#39]    Y_3+3
-atom [#40]    Zr3+4
-atom [#41]    Nb3+5
-atom [#42]    Mo6+6       generic Mo (6-valent)
-atom [#42D3]  Mo3+6       trivalent Mo
-atom [#43]    Tc6+5
-atom [#44]    Ru6+2
-atom [#45]    Rh6+3
-atom [#46]    Pd4+2
-atom [#47]    Ag1+1
-atom [#48]    Cd3+2
-atom [#49]    In3+3
-atom [#50]    Sn3
-atom [#51]    Sb3+3
-atom [#52]    Te3+2
-atom [#53]    I_
-atom [#54]    Xe4+4
-atom [#55]     Cs
-atom [#56]     Ba6+2
-atom [#57]     La3+3
-atom [#58]     Ce6+3
-atom [#59]     Pr6+3
-atom [#60]     Nd6+3
-atom [#61]     Pm6+3
-atom [#62]     Sm6+3
-atom [#63]     Eu6+3
-atom [#64]     Gd6+3
-atom [#65]     Tb6+3
-atom [#66]     Dy6+3
-atom [#67]     Ho6+3
-atom [#68]     Er6+3
-atom [#69]     Tm6+3
-atom [#70]     Yb6+3
-atom [#71]     Lu6+3
-atom [#72]     Hf3+4
-atom [#73]     Ta3+5
-atom [#74]     W_6+6       generic W (6-valent)
-atom [#74D3+4] W_3+4
-atom [#74D3+6] W_3+6
-atom [#75]     Re6+5       generic Re (6-valent)
-atom [#75D3]   Re3+7       trivalent Re
-atom [#76]     Os6+6
-atom [#77]     Ir6+3
-atom [#78]     Pt4+2
-atom [#79]     Au4+3
-atom [#80]     Hg1+2
-atom [#81]     Tl3+3
-atom [#82]     Pb3
-atom [#83]     Bi3+3
-atom [#84]     Po3+2
-atom [#85]     At
-atom [#86]     Rn4+4
-atom [#87]     Fr
-atom [#88]     Ra6+2
-atom [#89]     Ac6+3
-atom [#90]     Th6+4
-atom [#91]     Pa6+4
-atom [#92]     U_6+4
-atom [#93]     Np6+4
-atom [#94]     Pu6+4
-atom [#95]     Am6+4
-atom [#96]     Cm6+3
-atom [#97]     Bk6+3
-atom [#98]     Cf6+3
-atom [#99]     Es6+3
-atom [#100]    Fm6+3
-atom [#101]    Md6+3
-atom [#102]    No6+3
-atom [#103]    Lw6+3
-
-# Atom          r1	theta0	x1	D1	zeta	Z1	Vi	Uj	Xi	Hard	Radius
-param Du  0.01   180 0.4 5000 12	10.0	0 0 9.66	14.92	0.7
-param H_	0.354	180	2.886	0.044	12	0.712	0	0	4.528	6.9452	0.371
-param H_b	0.46	83.5	2.886	0.044	12	0.712	0	0	4.528	6.9452	0.371
-param He4+4	0.849	90	2.362	0.056	15.24	0.098	0	0	9.66	14.92	1.3
-param Li	1.336	180	2.451	0.025	12	1.026	0	2	3.006	2.386	1.557
-param Be3+2	1.074	109.47	2.745	0.085	12	1.565	0	2	4.877	4.443	1.24
-param B_3	0.838	109.47	4.083	0.18	12.052	1.755	0	2	5.11	4.75	0.822
-param B_2	0.828	120	4.083	0.18	12.052	1.755	0	2	5.11	4.75	0.822
-param C_3	0.757	109.47	3.851	0.105	12.73	1.912	2.119	2	5.343	5.063	0.759
-param C_R	0.729	120	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
-param C_2	0.732	120	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
-param C_1	0.706	180	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
-param N_3	0.7	106.7	3.66	0.069	13.407	2.544	0.45	2	6.899	5.88	0.715
-param N_R	0.699	120	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
-param N_2	0.685	111.2	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
-param N_1	0.656	180	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
-param O_3	0.658	104.51	3.5	0.06	14.085	2.3	0.018	2	8.741	6.682	0.669
-param O_3_z	0.528	146	3.5	0.06	14.085	2.3	0.018	2	8.741	6.682	0.669
-param O_R	0.68	110	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
-param O_2	0.634	120	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
-param O_1	0.639	180	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
-param F_	0.668	180	3.364	0.05	14.762	1.735	0	2	10.874	7.474	0.706
-param Ne4+4	0.92	90	3.243	0.042	15.44	0.194	0	2	11.04	10.55	1.768
-param Na	1.539	180	2.983	0.03	12	1.081	0	1.25	2.843	2.296	2.085
-param Mg3+2	1.421	109.47	3.021	0.111	12	1.787	0	1.25	3.951	3.693	1.5
-param Al3	1.244	109.47	4.499	0.505	11.278	1.792	0	1.25	4.06	3.59	1.201
-param Si3	1.117	109.47	4.295	0.402	12.175	2.323	1.225	1.25	4.168	3.487	1.176
-param P_3+3	1.101	93.8	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
-param P_3+5	1.056	109.47	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
-param P_3+q	1.056	109.47	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
-param S_3+2	1.064	92.1	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
-param S_3+4	1.049	103.2	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
-param S_3+6	1.027	109.47	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
-param S_R	1.077	92.2	4.035	0.274	13.969	2.703	0	1.25	6.928	4.486	1.047
-param S_2	0.854	120	4.035	0.274	13.969	2.703	0	1.25	6.928	4.486	1.047
-param Cl	1.044	180	3.947	0.227	14.866	2.348	0	1.25	8.564	4.946	0.994
-param Ar4+4	1.032	90	3.868	0.185	15.763	0.3	0	1.25	9.465	6.355	2.108
-param K_	1.953	180	3.812	0.035	12	1.165	0	0.7	2.421	1.92	2.586
-param Ca6+2	1.761	90	3.399	0.238	12	2.141	0	0.7	3.231	2.88	2
-param Sc3+3	1.513	109.47	3.295	0.019	12	2.592	0	0.7	3.395	3.08	1.75
-param Ti3+4	1.412	109.47	3.175	0.017	12	2.659	0	0.7	3.47	3.38	1.607
-param Ti6+4	1.412	90	3.175	0.017	12	2.659	0	0.7	3.47	3.38	1.607
-param V_3+5	1.402	109.47	3.144	0.016	12	2.679	0	0.7	3.65	3.41	1.47
-param Cr6+3	1.345	90	3.023	0.015	12	2.463	0	0.7	3.415	3.865	1.402
-param Mn6+2	1.382	90	2.961	0.013	12	2.43	0	0.7	3.325	4.105	1.533
-param Fe3+2	1.27	109.47	2.912	0.013	12	2.43	0	0.7	3.76	4.14	1.393
-param Fe6+2	1.335	90	2.912	0.013	12	2.43	0	0.7	3.76	4.14	1.393
-param Co6+3	1.241	90	2.872	0.014	12	2.43	0	0.7	4.105	4.175	1.406
-param Ni4+2	1.164	90	2.834	0.015	12	2.43	0	0.7	4.465	4.205	1.398
-param Cu3+1	1.302	109.47	3.495	0.005	12	1.756	0	0.7	4.2	4.22	1.434
-param Zn3+2	1.193	109.47	2.763	0.124	12	1.308	0	0.7	5.106	4.285	1.4
-param Ga3+3	1.26	109.47	4.383	0.415	11	1.821	0	0.7	3.641	3.16	1.211
-param Ge3	1.197	109.47	4.28	0.379	12	2.789	0.701	0.7	4.051	3.438	1.189
-param As3+3	1.211	92.1	4.23	0.309	13	2.864	1.5	0.7	5.188	3.809	1.204
-param Se3+2	1.19	90.6	4.205	0.291	14	2.764	0.335	0.7	6.428	4.131	1.224
-param Br	1.192	180	4.189	0.251	15	2.519	0	0.7	7.79	4.425	1.141
-param Kr4+4	1.147	90	4.141	0.22	16	0.452	0	0.7	8.505	5.715	2.27
-param Rb	2.26	180	4.114	0.04	12	1.592	0	0.2	2.331	1.846	2.77
-param Sr6+2	2.052	90	3.641	0.235	12	2.449	0	0.2	3.024	2.44	2.415
-param Y_3+3	1.698	109.47	3.345	0.072	12	3.257	0	0.2	3.83	2.81	1.998
-param Zr3+4	1.564	109.47	3.124	0.069	12	3.667	0	0.2	3.4	3.55	1.758
-param Nb3+5	1.473	109.47	3.165	0.059	12	3.618	0	0.2	3.55	3.38	1.603
-param Mo6+6	1.467	90	3.052	0.056	12	3.4	0	0.2	3.465	3.755	1.53
-param Mo3+6	1.484	109.47	3.052	0.056	12	3.4	0	0.2	3.465	3.755	1.53
-param Tc6+5	1.322	90	2.998	0.048	12	3.4	0	0.2	3.29	3.99	1.5
-param Ru6+2	1.478	90	2.963	0.056	12	3.4	0	0.2	3.575	4.015	1.5
-param Rh6+3	1.332	90	2.929	0.053	12	3.5	0	0.2	3.975	4.005	1.509
-param Pd4+2	1.338	90	2.899	0.048	12	3.21	0	0.2	4.32	4	1.544
-param Ag1+1	1.386	180	3.148	0.036	12	1.956	0	0.2	4.436	3.134	1.622
-param Cd3+2	1.403	109.47	2.848	0.228	12	1.65	0	0.2	5.034	3.957	1.6
-param In3+3	1.459	109.47	4.463	0.599	11	2.07	0	0.2	3.506	2.896	1.404
-param Sn3	1.398	109.47	4.392	0.567	12	2.961	0.199	0.2	3.987	3.124	1.354
-param Sb3+3	1.407	91.6	4.42	0.449	13	2.704	1.1	0.2	4.899	3.342	1.404
-param Te3+2	1.386	90.25	4.47	0.398	14	2.882	0.3	0.2	5.816	3.526	1.38
-param I_	1.382	180	4.5	0.339	15	2.65	0	0.2	6.822	3.762	1.333
-param Xe4+4	1.267	90	4.404	0.332	12	0.556	0	0.2	7.595	4.975	2.459
-param Cs	2.57	180	4.517	0.045	12	1.573	0	0.1	2.183	1.711	2.984
-param Ba6+2	2.277	90	3.703	0.364	12	2.727	0	0.1	2.814	2.396	2.442
-param La3+3	1.943	109.47	3.522	0.017	12	3.3	0	0.1	2.8355	2.7415	2.071
-param Ce6+3	1.841	90	3.556	0.013	12	3.3	0	0.1	2.774	2.692	1.925
-param Pr6+3	1.823	90	3.606	0.01	12	3.3	0	0.1	2.858	2.564	2.007
-param Nd6+3	1.816	90	3.575	0.01	12	3.3	0	0.1	2.8685	2.6205	2.007
-param Pm6+3	1.801	90	3.547	0.009	12	3.3	0	0.1	2.881	2.673	2
-param Sm6+3	1.78	90	3.52	0.008	12	3.3	0	0.1	2.9115	2.7195	1.978
-param Eu6+3	1.771	90	3.493	0.008	12	3.3	0	0.1	2.8785	2.7875	2.227
-param Gd6+3	1.735	90	3.368	0.009	12	3.3	0	0.1	3.1665	2.9745	1.968
-param Tb6+3	1.732	90	3.451	0.007	12	3.3	0	0.1	3.018	2.834	1.954
-param Dy6+3	1.71	90	3.428	0.007	12	3.3	0	0.1	3.0555	2.8715	1.934
-param Ho6+3	1.696	90	3.409	0.007	12	3.416	0	0.1	3.127	2.891	1.925
-param Er6+3	1.673	90	3.391	0.007	12	3.3	0	0.1	3.1865	2.9145	1.915
-param Tm6+3	1.66	90	3.374	0.006	12	3.3	0	0.1	3.2514	2.9329	2
-param Yb6+3	1.637	90	3.355	0.228	12	2.618	0	0.1	3.2889	2.965	2.158
-param Lu6+3	1.671	90	3.64	0.041	12	3.271	0	0.1	2.9629	2.4629	1.896
-param Hf3+4	1.611	109.47	3.141	0.072	12	3.921	0	0.1	3.7	3.4	1.759
-param Ta3+5	1.511	109.47	3.17	0.081	12	4.075	0	0.1	5.1	2.85	1.605
-param W_6+6	1.392	90	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
-param W_3+4	1.526	109.47	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
-param W_3+6	1.38	109.47	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
-param Re6+5	1.372	90	2.954	0.066	12	3.7	0	0.1	3.96	3.92	1.6
-param Re3+7	1.314	109.47	2.954	0.066	12	3.7	0	0.1	3.96	3.92	1.6
-param Os6+6	1.372	90	3.12	0.037	12	3.7	0	0.1	5.14	3.63	1.7
-param Ir6+3	1.371	90	2.84	0.073	12	3.731	0	0.1	5	4	1.866
-param Pt4+2	1.364	90	2.754	0.08	12	3.382	0	0.1	4.79	4.43	1.557
-param Au4+3	1.262	90	3.293	0.039	12	2.625	0	0.1	4.894	2.586	1.618
-param Hg1+2	1.34	180	2.705	0.385	12	1.75	0	0.1	6.27	4.16	1.6
-param Tl3+3	1.518	120	4.347	0.68	11	2.068	0	0.1	3.2	2.9	1.53
-param Pb3	1.459	109.47	4.297	0.663	12	2.846	0.1	0.1	3.9	3.53	1.444
-param Bi3+3	1.512	90	4.37	0.518	13	2.47	1	0.1	4.69	3.74	1.514
-param Po3+2	1.5	90	4.709	0.325	14	2.33	0.3	0.1	4.21	4.21	1.48
-param At	1.545	180	4.75	0.284	15	2.24	0	0.1	4.75	4.75	1.47
-param Rn4+4	1.42	90	4.765	0.248	16	0.583	0	0.1	5.37	5.37	2.2
-param Fr	2.88	180	4.9	0.05	12	1.847	0	0	2	2	2.3
-param Ra6+2	2.512	90	3.677	0.404	12	2.92	0	0	2.843	2.434	2.2
-param Ac6+3	1.983	90	3.478	0.033	12	3.9	0	0	2.835	2.835	2.108
-param Th6+4	1.721	90	3.396	0.026	12	4.202	0	0	3.175	2.905	2.018
-param Pa6+4	1.711	90	3.424	0.022	12	3.9	0	0	2.985	2.905	1.8
-param U_6+4	1.684	90	3.395	0.022	12	3.9	0	0	3.341	2.853	1.713
-param Np6+4	1.666	90	3.424	0.019	12	3.9	0	0	3.549	2.717	1.8
-param Pu6+4	1.657	90	3.424	0.016	12	3.9	0	0	3.243	2.819	1.84
-param Am6+4	1.66	90	3.381	0.014	12	3.9	0	0	2.9895	3.0035	1.942
-param Cm6+3	1.801	90	3.326	0.013	12	3.9	0	0	2.8315	3.1895	1.9
-param Bk6+3	1.761	90	3.339	0.013	12	3.9	0	0	3.1935	3.0355	1.9
-param Cf6+3	1.75	90	3.313	0.013	12	3.9	0	0	3.197	3.101	1.9
-param Es6+3	1.724	90	3.299	0.012	12	3.9	0	0	3.333	3.089	1.9
-param Fm6+3	1.712	90	3.286	0.012	12	3.9	0	0	3.4	3.1	1.9
-param Md6+3	1.689	90	3.274	0.011	12	3.9	0	0	3.47	3.11	1.9
-param No6+3	1.679	90	3.248	0.011	12	3.9	0	0	3.475	3.175	1.9
-param Lw6+3	1.698	90	3.236	0.011	12	3.9	0	0	3.5	3.2	1.9
--- a/CADDSuite-1.5/data/OpenBabel/aromatic.h	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,43 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_AROMATIC_H
-#define OB_AROMATIC_H
-
-namespace OpenBabel
-{
-static const char AromaticData[] = {
- 0x5B,0x23,0x36,0x72,0x44,0x32,0x5D,0x09,0x09,0x09,0x31,0x09,0x31,0x0A,0x5B,
- 0x23,0x36,0x72,0x44,0x33,0x5D,0x7E,0x21,0x40,0x5B,0x23,0x38,0x5D,0x09,0x09,
- 0x30,0x09,0x31,0x0A,0x5B,0x23,0x36,0x72,0x44,0x32,0x2B,0x2C,0x23,0x36,0x72,
- 0x44,0x33,0x2B,0x5D,0x09,0x09,0x31,0x09,0x31,0x0A,0x5B,0x23,0x36,0x72,0x5D,
- 0x3D,0x40,0x2A,0x09,0x09,0x31,0x09,0x31,0x0A,0x5B,0x23,0x36,0x72,0x44,0x33,
- 0x5D,0x3D,0x21,0x40,0x2A,0x09,0x09,0x31,0x09,0x31,0x0A,0x5B,0x23,0x36,0x72,
- 0x44,0x33,0x5D,0x3D,0x21,0x40,0x5B,0x21,0x23,0x36,0x5D,0x09,0x09,0x30,0x09,
- 0x30,0x0A,0x5B,0x23,0x36,0x72,0x44,0x33,0x2D,0x5D,0x09,0x09,0x32,0x09,0x32,
- 0x0A,0x5B,0x23,0x37,0x72,0x44,0x32,0x5D,0x09,0x09,0x09,0x31,0x09,0x32,0x0A,
- 0x5B,0x23,0x37,0x72,0x44,0x33,0x5D,0x20,0x31,0x20,0x32,0x0A,0x5B,0x23,0x37,
- 0x72,0x5D,0x28,0x2D,0x40,0x2A,0x29,0x2D,0x40,0x2A,0x20,0x09,0x09,0x31,0x09,
- 0x32,0x0A,0x5B,0x23,0x37,0x72,0x44,0x32,0x5D,0x3D,0x40,0x2A,0x09,0x09,0x31,
- 0x09,0x31,0x0A,0x5B,0x23,0x37,0x72,0x44,0x33,0x2B,0x5D,0x09,0x09,0x31,0x09,
- 0x31,0x0A,0x5B,0x23,0x37,0x72,0x44,0x33,0x5D,0x3D,0x4F,0x09,0x09,0x31,0x09,
- 0x31,0x0A,0x5B,0x23,0x37,0x72,0x44,0x32,0x2D,0x5D,0x09,0x09,0x32,0x09,0x32,
- 0x0A,0x5B,0x23,0x38,0x72,0x5D,0x09,0x09,0x09,0x32,0x09,0x32,0x0A,0x5B,0x23,
- 0x38,0x72,0x2B,0x5D,0x09,0x09,0x09,0x31,0x09,0x31,0x0A,0x5B,0x23,0x31,0x36,
- 0x72,0x44,0x32,0x5D,0x09,0x09,0x32,0x09,0x32,0x0A,0x5B,0x23,0x31,0x36,0x72,
- 0x44,0x32,0x2B,0x5D,0x09,0x09,0x31,0x09,0x31,0x0A,0x5B,0x23,0x31,0x36,0x72,
- 0x44,0x33,0x5D,0x3D,0x21,0x40,0x4F,0x09,0x09,0x32,0x09,0x32,0x0A,0x5B,0x23,
- 0x31,0x35,0x72,0x44,0x33,0x5D,0x09,0x09,0x32,0x09,0x32,0x0A,0x5B,0x23,0x33,
- 0x34,0x72,0x44,0x32,0x5D,0x09,0x09,0x32,0x09,0x32,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_AROMATIC_H
-
--- a/CADDSuite-1.5/data/OpenBabel/aromatic.txt	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,59 +0,0 @@
-##############################################################################
-#                                                                            #
-#	                Open Babel file: aromatic.txt                            # #                                                                            #
-#                                                                            #
-#  Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc.              #
-#  Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison               #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-# SMARTS patterns with minimum and maximum pi-electrons contributed to an    #
-#   aromatic system (used by typer.cpp:OBAromaticTyper)                      #
-# The LAST PATTERN MATCHED is used to assign values, so that patterns should #
-#   be ordered from more general to more specific                            #
-#                                                                            #
-##############################################################################
-
-#PATTERN		MIN	MAX
-
-#carbon patterns
-[#6rD2]			1	1
-# exo ketone or alcohol -- don't know which
-[#6rD3]~!@[#8]		0	1
-[#6rD2+,#6rD3+]		1	1
-[#6r]=@*		1	1
-[#6rD3]=!@*		1	1
-# external double bonds to hetero atoms contribute no electrons to the 
-# aromatic systems -- quinoid systems are non-aromatic, e.g. 1,4-benzoquinone
-[#6rD3]=!@[!#6]		0	0
-[#6rD3-]		2	2
-
-#nitrogen patterns
-[#7rD2]			1	2
-[#7rD3]                 1       2
-[#7r](-@*)-@*  		1	2
-[#7rD2]=@*		1	1
-[#7rD3+]		1	1
-[#7rD3]=O		1	1
-[#7rD2-]		2	2
-
-#oxygen patterns
-[#8r]			2	2
-[#8r+]			1	1
-
-#sulfur patterns
-[#16rD2]		2	2
-[#16rD2+]		1	1
-[#16rD3]=!@O		2	2
-
-#other misc patterns
-# Accounts Chem Res 1978 11 p. 153
-# phosphole, phosphabenzene (not v. aromatic)
-[#15rD3]		2	2
-# selenophene
-[#34rD2]		2	2
-# arsabenzene, etc. (*really* not v. aromatic)
-#[#33rD3]		2	2
-# tellurophene, etc. (*really* not v. aromatic)
-#[#52rD2]		2	2
-# stilbabenzene, etc. (very little aromatic character)
-#[#51rD3]		2	2
--- a/CADDSuite-1.5/data/OpenBabel/atomtyp.h	Tue Jul 24 11:13:59 2012 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,316 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_ATOMTYP_H
-#define OB_ATOMTYP_H
-
-namespace OpenBabel
-{
-static const char AtomTypeData[] = {
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