changeset 3:bb26168c5715

Uploaded
author marcel
date Tue, 12 Jul 2011 10:53:07 -0400
parents e343494f18fe
children af446ca2d5c6
files CADDSuite/AntitargetRescorer CADDSuite/AutoModel CADDSuite/BindingDBCleaner CADDSuite/CADDSuite-description.txt CADDSuite/CombiLibGenerator CADDSuite/ConstraintsFinder CADDSuite/Converter CADDSuite/DBExporter CADDSuite/DBImporter CADDSuite/DockResultMerger CADDSuite/EvenSplit CADDSuite/FeatureSelector CADDSuite/GalaxyConfigGenerator CADDSuite/GridBuilder CADDSuite/IMGDock CADDSuite/InputPartitioner CADDSuite/InputReader CADDSuite/InteractionConstraintDefiner CADDSuite/LigCheck CADDSuite/Ligand3DGenerator CADDSuite/LigandFileSplitter CADDSuite/ModelCreator CADDSuite/MolCombine CADDSuite/MolDepict CADDSuite/MolFilter CADDSuite/MolPredictor CADDSuite/PDBCutter CADDSuite/PDBDownload CADDSuite/PartialChargesCopy CADDSuite/PocketDetector CADDSuite/Predictor CADDSuite/PropertyModifier CADDSuite/PropertyPlotter CADDSuite/ProteinCheck CADDSuite/ProteinProtonator CADDSuite/README CADDSuite/RMSDCalculator CADDSuite/ScoreAnalyzer CADDSuite/SimilarityAnalyzer CADDSuite/SimpleRescorer CADDSuite/SpatialConstraintDefiner CADDSuite/TaGRes CADDSuite/TaGRes-train CADDSuite/Validator CADDSuite/VendorFinder CADDSuite/WaterFinder CADDSuite/bin/AntitargetRescorer.bin CADDSuite/bin/AutoModel.bin CADDSuite/bin/BindingDBCleaner.bin CADDSuite/bin/CombiLibGenerator.bin CADDSuite/bin/ConstraintsFinder.bin CADDSuite/bin/Converter.bin CADDSuite/bin/DBExporter.bin CADDSuite/bin/DBImporter.bin CADDSuite/bin/DockResultMerger.bin CADDSuite/bin/EvenSplit.bin CADDSuite/bin/FeatureSelector.bin CADDSuite/bin/GalaxyConfigGenerator.bin CADDSuite/bin/GridBuilder.bin CADDSuite/bin/IMGDock.bin CADDSuite/bin/InputPartitioner.bin CADDSuite/bin/InputReader.bin CADDSuite/bin/InteractionConstraintDefiner.bin CADDSuite/bin/LigCheck.bin CADDSuite/bin/Ligand3DGenerator.bin CADDSuite/bin/LigandFileSplitter.bin CADDSuite/bin/ModelCreator.bin CADDSuite/bin/MolCombine.bin CADDSuite/bin/MolDepict.bin CADDSuite/bin/MolFilter.bin CADDSuite/bin/MolPredictor.bin CADDSuite/bin/PDBCutter.bin CADDSuite/bin/PDBDownload.bin CADDSuite/bin/PartialChargesCopy.bin CADDSuite/bin/PocketDetector.bin CADDSuite/bin/Predictor.bin CADDSuite/bin/PropertyModifier.bin CADDSuite/bin/PropertyPlotter.bin CADDSuite/bin/ProteinCheck.bin CADDSuite/bin/ProteinProtonator.bin CADDSuite/bin/RMSDCalculator.bin CADDSuite/bin/ScoreAnalyzer.bin CADDSuite/bin/SimilarityAnalyzer.bin CADDSuite/bin/SimpleRescorer.bin CADDSuite/bin/SpatialConstraintDefiner.bin CADDSuite/bin/TaGRes-train.bin CADDSuite/bin/TaGRes.bin CADDSuite/bin/Validator.bin CADDSuite/bin/VendorFinder.bin CADDSuite/bin/WaterFinder.bin CADDSuite/bin/gnuplot CADDSuite/changelog.txt CADDSuite/data/Amber/amber96-docking.ini CADDSuite/data/QSAR/atomic_electron_affinities.data CADDSuite/data/QSAR/atomic_ionization_potentials.data CADDSuite/data/QSAR/atomic_polarizabilities.data CADDSuite/data/QSAR/dragon_descriptors.txt CADDSuite/data/XRAY/spacegroups.dat CADDSuite/data/atomtyping/AMBERTypes.dat CADDSuite/data/atomtyping/GAFFTypes.dat CADDSuite/data/atomtyping/SYBYLTypes.dat CADDSuite/data/bond_lengths/BondOrder.xml CADDSuite/data/bond_lengths/BondOrderGAFF.xml CADDSuite/data/bond_lengths/bond_lengths.db CADDSuite/data/bond_lengths/bond_lengths_mmff94.ini CADDSuite/data/fragments/A.db CADDSuite/data/fragments/ACE.db CADDSuite/data/fragments/ALA.db CADDSuite/data/fragments/ARG.db CADDSuite/data/fragments/ASN.db CADDSuite/data/fragments/ASP.db CADDSuite/data/fragments/Benzene-Skeleton.db CADDSuite/data/fragments/C.db CADDSuite/data/fragments/CA.db CADDSuite/data/fragments/CYS.db CADDSuite/data/fragments/Editing-Fragments.db CADDSuite/data/fragments/Fragments.db CADDSuite/data/fragments/G.db CADDSuite/data/fragments/GLN.db CADDSuite/data/fragments/GLU.db CADDSuite/data/fragments/GLY.db CADDSuite/data/fragments/HIS.db CADDSuite/data/fragments/HOH.db CADDSuite/data/fragments/ILE.db CADDSuite/data/fragments/Indole-Skeleton.db CADDSuite/data/fragments/LEU.db CADDSuite/data/fragments/LYS.db CADDSuite/data/fragments/MET.db CADDSuite/data/fragments/MG.db CADDSuite/data/fragments/MSE.db CADDSuite/data/fragments/NME.db CADDSuite/data/fragments/Names.Amber.db CADDSuite/data/fragments/Names.CHARMM.db CADDSuite/data/fragments/Names.DNA.db CADDSuite/data/fragments/Names.Discover.db CADDSuite/data/fragments/Names.Star.db CADDSuite/data/fragments/Names.XPLOR.db CADDSuite/data/fragments/PCA.db CADDSuite/data/fragments/PHE.db CADDSuite/data/fragments/PRO.db CADDSuite/data/fragments/Pyrrole-Skeleton.db CADDSuite/data/fragments/SER.db CADDSuite/data/fragments/T.db CADDSuite/data/fragments/THR.db CADDSuite/data/fragments/TRP.db CADDSuite/data/fragments/TYR.db CADDSuite/data/fragments/U.db CADDSuite/data/fragments/VAL.db CADDSuite/data/fragments/ZN.db CADDSuite/data/fragments/functionalGroups.smarts CADDSuite/data/gnuplot/FreeSans.ttf CADDSuite/data/gnuplot/prologue.ps CADDSuite/galaxyconfigs/confFiles.py CADDSuite/galaxyconfigs/countResidues.sh CADDSuite/galaxyconfigs/datatypes_conf.xml CADDSuite/galaxyconfigs/molFiles.py CADDSuite/galaxyconfigs/tool_conf.xml CADDSuite/galaxyconfigs/tools/AntitargetRescorer.xml CADDSuite/galaxyconfigs/tools/AutoModel.xml CADDSuite/galaxyconfigs/tools/BindingDBCleaner.xml CADDSuite/galaxyconfigs/tools/CombiLibGenerator.xml CADDSuite/galaxyconfigs/tools/ConstraintsFinder.xml CADDSuite/galaxyconfigs/tools/Converter.xml CADDSuite/galaxyconfigs/tools/DBExporter.xml CADDSuite/galaxyconfigs/tools/DBImporter.xml CADDSuite/galaxyconfigs/tools/DockResultMerger.xml CADDSuite/galaxyconfigs/tools/EvenSplit.xml CADDSuite/galaxyconfigs/tools/FeatureSelector.xml CADDSuite/galaxyconfigs/tools/GalaxyConfigGenerator.xml CADDSuite/galaxyconfigs/tools/GridBuilder.xml CADDSuite/galaxyconfigs/tools/IMGDock.xml CADDSuite/galaxyconfigs/tools/InputPartitioner.xml CADDSuite/galaxyconfigs/tools/InputReader.xml CADDSuite/galaxyconfigs/tools/InteractionConstraintDefiner.xml CADDSuite/galaxyconfigs/tools/LigCheck.xml CADDSuite/galaxyconfigs/tools/Ligand3DGenerator.xml CADDSuite/galaxyconfigs/tools/LigandFileSplitter.xml CADDSuite/galaxyconfigs/tools/ModelCreator.xml CADDSuite/galaxyconfigs/tools/MolCombine.xml CADDSuite/galaxyconfigs/tools/MolDepict.xml CADDSuite/galaxyconfigs/tools/MolFilter.xml CADDSuite/galaxyconfigs/tools/MolPredictor.xml CADDSuite/galaxyconfigs/tools/PDBCutter.xml CADDSuite/galaxyconfigs/tools/PDBDownload.xml CADDSuite/galaxyconfigs/tools/PartialChargesCopy.xml CADDSuite/galaxyconfigs/tools/PocketDetector.xml CADDSuite/galaxyconfigs/tools/Predictor.xml CADDSuite/galaxyconfigs/tools/PropertyModifier.xml CADDSuite/galaxyconfigs/tools/PropertyPlotter.xml CADDSuite/galaxyconfigs/tools/ProteinCheck.xml CADDSuite/galaxyconfigs/tools/ProteinProtonator.xml CADDSuite/galaxyconfigs/tools/RMSDCalculator.xml CADDSuite/galaxyconfigs/tools/ScoreAnalyzer.xml CADDSuite/galaxyconfigs/tools/SimilarityAnalyzer.xml CADDSuite/galaxyconfigs/tools/SimpleRescorer.xml CADDSuite/galaxyconfigs/tools/SpatialConstraintDefiner.xml CADDSuite/galaxyconfigs/tools/TaGRes-train.xml CADDSuite/galaxyconfigs/tools/TaGRes.xml CADDSuite/galaxyconfigs/tools/Validator.xml CADDSuite/galaxyconfigs/tools/VendorFinder.xml CADDSuite/galaxyconfigs/tools/WaterFinder.xml CADDSuite/galaxyconfigs/tools/upload.xml CADDSuite/install.sh CADDSuite/lib/Accelerate CADDSuite/lib/QtCore CADDSuite/lib/QtNetwork CADDSuite/lib/QtSql CADDSuite/lib/QtXml CADDSuite/lib/libBALL.1.4.dylib CADDSuite/lib/libBLAS.dylib CADDSuite/lib/libSystem.B.dylib CADDSuite/lib/libboost_iostreams.dylib CADDSuite/lib/libboost_regex.dylib CADDSuite/lib/libboost_system.dylib CADDSuite/lib/libboost_thread.dylib CADDSuite/lib/libgsl.0.dylib CADDSuite/lib/libgslcblas.0.dylib CADDSuite/lib/libmysqlclient.18.dylib CADDSuite/lib/libopenbabel.4.dylib CADDSuite/license.txt CADDSuite/setPathes.sh CADDSuite/suite_config.xml
diffstat 222 files changed, 19336 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/AntitargetRescorer	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/AntitargetRescorer.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/AutoModel	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/AutoModel.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/BindingDBCleaner	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/BindingDBCleaner.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/CADDSuite-description.txt	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,61 @@
+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
+	- 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').
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/CombiLibGenerator	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/CombiLibGenerator.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/ConstraintsFinder	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/ConstraintsFinder.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/Converter	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/Converter.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/DBExporter	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/DBExporter.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/DBImporter	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/DBImporter.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/DockResultMerger	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/DockResultMerger.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/EvenSplit	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/EvenSplit.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/FeatureSelector	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/FeatureSelector.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/GalaxyConfigGenerator	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/GalaxyConfigGenerator.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/GridBuilder	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/GridBuilder.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/IMGDock	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/IMGDock.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/InputPartitioner	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/InputPartitioner.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/InputReader	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/InputReader.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/InteractionConstraintDefiner	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/InteractionConstraintDefiner.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/LigCheck	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/LigCheck.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/Ligand3DGenerator	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/Ligand3DGenerator.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/LigandFileSplitter	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/LigandFileSplitter.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/ModelCreator	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/ModelCreator.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/MolCombine	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/MolCombine.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/MolDepict	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/MolDepict.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/MolFilter	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/MolFilter.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/MolPredictor	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/MolPredictor.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/PDBCutter	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/PDBCutter.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/PDBDownload	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/PDBDownload.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/PartialChargesCopy	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/PartialChargesCopy.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/PocketDetector	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/PocketDetector.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/Predictor	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/Predictor.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/PropertyModifier	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/PropertyModifier.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/PropertyPlotter	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/PropertyPlotter.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/ProteinCheck	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/ProteinCheck.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/ProteinProtonator	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/ProteinProtonator.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/README	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,41 @@
+-----------------------------------------------------------------------
+   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.
+
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/RMSDCalculator	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/RMSDCalculator.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/ScoreAnalyzer	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/ScoreAnalyzer.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/SimilarityAnalyzer	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/SimilarityAnalyzer.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/SimpleRescorer	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/SimpleRescorer.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/SpatialConstraintDefiner	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/SpatialConstraintDefiner.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/TaGRes	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/TaGRes.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/TaGRes-train	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/TaGRes-train.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/Validator	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/Validator.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/VendorFinder	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/VendorFinder.bin "$@" 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/WaterFinder	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4 @@
+#!/bin/bash
+		export BASE_DIR=`dirname "$0"`
+		. "$BASE_DIR"/setPathes.sh
+		"$BASE_DIR"/bin/WaterFinder.bin "$@" 
Binary file CADDSuite/bin/AntitargetRescorer.bin has changed
Binary file CADDSuite/bin/AutoModel.bin has changed
Binary file CADDSuite/bin/BindingDBCleaner.bin has changed
Binary file CADDSuite/bin/CombiLibGenerator.bin has changed
Binary file CADDSuite/bin/ConstraintsFinder.bin has changed
Binary file CADDSuite/bin/Converter.bin has changed
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Binary file CADDSuite/bin/DockResultMerger.bin has changed
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Binary file CADDSuite/bin/FeatureSelector.bin has changed
Binary file CADDSuite/bin/GalaxyConfigGenerator.bin has changed
Binary file CADDSuite/bin/GridBuilder.bin has changed
Binary file CADDSuite/bin/IMGDock.bin has changed
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Binary file CADDSuite/bin/Ligand3DGenerator.bin has changed
Binary file CADDSuite/bin/LigandFileSplitter.bin has changed
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Binary file CADDSuite/bin/PDBCutter.bin has changed
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Binary file CADDSuite/bin/PartialChargesCopy.bin has changed
Binary file CADDSuite/bin/PocketDetector.bin has changed
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Binary file CADDSuite/bin/PropertyModifier.bin has changed
Binary file CADDSuite/bin/PropertyPlotter.bin has changed
Binary file CADDSuite/bin/ProteinCheck.bin has changed
Binary file CADDSuite/bin/ProteinProtonator.bin has changed
Binary file CADDSuite/bin/RMSDCalculator.bin has changed
Binary file CADDSuite/bin/ScoreAnalyzer.bin has changed
Binary file CADDSuite/bin/SimilarityAnalyzer.bin has changed
Binary file CADDSuite/bin/SimpleRescorer.bin has changed
Binary file CADDSuite/bin/SpatialConstraintDefiner.bin has changed
Binary file CADDSuite/bin/TaGRes-train.bin has changed
Binary file CADDSuite/bin/TaGRes.bin has changed
Binary file CADDSuite/bin/Validator.bin has changed
Binary file CADDSuite/bin/VendorFinder.bin has changed
Binary file CADDSuite/bin/WaterFinder.bin has changed
Binary file CADDSuite/bin/gnuplot has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/changelog.txt	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,54 @@
+Version 0.95, 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 0.94, 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 0.93, 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 0.92, 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 0.91, 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
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/Amber/amber96-docking.ini	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,1666 @@
+; 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
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/QSAR/atomic_electron_affinities.data	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,88 @@
+# atomic electron affinities, taken from CRC Handbook of Chemistry and Physics, 79th edition, 1998; non-excistant values like unstable ions have 0.0
+0.754593
+0.0
+0.6180
+0.0
+0.277
+1.2629
+0.0
+1.4611103
+3.401190
+0.0
+0.547926
+0.0
+0.441
+1.385
+0.7465
+2.077104
+3.61269
+0.0
+0.50147
+0.02455
+0.188
+0.079
+0.525
+0.666
+0.0
+0.151
+0.662
+1.156
+1.235
+0.0
+0.3
+1.233
+0.81
+2.020670
+3.363590
+0.0
+0.48592
+0.048
+0.307
+0.426
+0.893
+0.748
+0.55
+1.05
+1.137
+0.562
+1.302
+0.0
+0.3
+1.112
+1.046
+1.9708
+3.059038
+0.0
+0.471626
+0.15
+0.5
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.0
+0.322
+0.815
+0.15
+1.1
+1.5638
+2.128
+2.30863
+0.0
+0.2
+0.364
+0.946
+1.9
+2.8
+0.0
+0.46
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/QSAR/atomic_ionization_potentials.data	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,73 @@
+# atomic ionization potentials (neutral atom and +1 ion), CRC Handbook of Chemistry and Physics, 79th edition, 1998
+13.59844 20.02
+24.58741 54.41778
+5.39172 75.64018
+9.3227 18.21116
+8.29803 25.15484 
+11.26030 24.38332
+14.53414 29.6013
+13.61806 35.11730
+17.42282 34.97082
+21.5646 40.96328
+5.13908 47.2864
+7.64624 15.03528
+5.98577 18.82856
+8.15169 16.34585
+10.48669 19.7694
+10.36001 23.3379
+12.96764 23.814
+15.75962 27.62967
+4.34066 31.63
+6.11316 11.87172
+6.5615 12.79967
+6.8281 13.5755
+6.7463 14.66
+6.7665 16.4857
+7.43402 15.63999
+7.9024 16.1878
+7.8810 17.083
+7.6398 18.16884
+7.72638 20.29240
+9.3942 17.96440
+5.99930 20.5142
+7.8994 15.93462
+9.7886 18.633
+9.75238 21.19
+11.81381 21.8
+13.99961 24.35985
+4.17713 27.285
+5.6949 11.03013
+6.2171 12.24
+6.63390 13.13
+6.75885 14.32
+7.09243 16.16
+7.28 15.26
+7.36050 16.76
+7.45890 18.08
+8.3369 19.43
+7.5763 21.49
+8.9938 16.90832
+5.78636 18.8698
+7.3439 14.63225
+8.6084 16.53051
+9.0096 18.6
+10.45126 19.1313
+12.1298 21.20979
+3.89390 23.15745
+5.21170 10.00390
+5.770 11.060
+5.5387 10.85
+5.464 10.55
+5.5250 10.73
+5.58 10.9
+5.6436 11.07
+5.6704 11.241
+6.1501 12.09
+5.8638 11.52
+5.9389 11.67
+6.0215 11.80
+6.1077 11.93
+6.18431 12.05
+6.25416 12.1761
+5.4259 13.9
+6.82507 14.9
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/QSAR/atomic_polarizabilities.data	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,101 @@
+# atomic ground state polarizabilities, taken from CRC Handbook of Chemistry and Physics, 79th edition, 1998
+0.666793
+0.204956 
+24.3
+5.6
+3.03 
+1.76 
+1.1 
+0.802 
+0.557 
+0.3956
+24.08 
+10.6 
+6.8
+5.38
+3.63
+2.9 
+2.18
+1.6411
+43.4
+22.8
+17.8
+14.6
+12.4
+11.6
+9.4
+8.4
+7.5
+6.8
+6.1
+7.1
+8.12
+6.07
+4.31
+3.77
+3.05
+2.4844
+47.3
+27.6
+22.7
+17.9
+15.7
+12.8
+11.4
+9.6
+8.6
+4.8
+7.2
+7.2 
+10.2
+7.7
+6.6
+5.5
+5.35
+4.044
+59.6
+39.7
+31.1
+29.6
+28.2
+31.4
+30.1
+28.8
+27.7
+23.5
+25.5
+24.5
+23.6
+22.7
+21.8
+21.0
+21.9
+16.2
+13.1
+11.1
+9.7
+8.5
+7.6
+6.5
+5.8
+5.7
+7.6
+6.8
+7.4
+6.8
+6.0
+5.3
+48.7
+38.3
+32.1
+32.1
+25.4
+24.9
+24.8
+24.5
+23.3
+23.0
+22.7
+20.5
+19.7
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/QSAR/dragon_descriptors.txt	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,1665 @@
+MW	molecular weight
+AMW	average molecular weight
+Sv	sum of atomic van der Waals volumes (scaled on Carbon atom)
+Se	sum of atomic Sanderson electronegativities (scaled on Carbon atom)
+Sp	sum of atomic polarizabilities (scaled on Carbon atom)
+Ss	sum of Kier-Hall electrotopological states
+Mv	mean atomic van der Waals volume (scaled on Carbon atom)
+Me	mean atomic Sanderson electronegativity (scaled on Carbon atom)
+Mp	mean atomic polarizability (scaled on Carbon atom)
+Ms	mean electrotopological state
+nAT	number of atoms
+nSK	number of non-H atoms
+nBT	number of bonds
+nBO	number of non-H bonds
+nBM	number of multiple bonds
+SCBO	sum of conventional bond orders (H-depleted)
+ARR	aromatic ratio
+nCIC	number of rings
+nCIR	number of circuits
+RBN	number of rotatable bonds
+RBF	rotatable bond fraction
+nDB	number of double bonds
+nTB	number of triple bonds
+nAB	number of aromatic bonds
+nH	number of Hydrogen atoms
+nC	number of Carbon atoms
+nN	number of Nitrogen atoms
+nO	number of Oxygen atoms
+nP	number of Phosphorous atoms
+nS	number of Sulfur atoms
+nF	number of Fluorine atoms
+nCL	number of Chlorine atoms
+nBR	number of Bromine atoms
+nI	number of Iodine atoms
+nB	number of Boron atoms
+nHM	number of heavy atoms
+nX	number of halogen atoms
+nR03	number of 3-membered rings
+nR04	number of 4-membered rings
+nR05	number of 5-membered rings
+nR06	number of 6-membered rings
+nR07	number of 7-membered rings
+nR08	number of 8-membered rings
+nR09	number of 9-membered rings
+nR10	number of 10-membered rings
+nR11	number of 11-membered rings
+nR12	number of 12-membered rings
+nBnz	number of benzene-like rings
+ZM1	first Zagreb index M1
+ZM1V	first Zagreb index by valence vertex degrees
+ZM2	second Zagreb index M2
+ZM2V	second Zagreb index by valence vertex degrees
+Qindex	Quadratic index
+SNar	Narumi simple topological index (log)
+HNar	Narumi harmonic topological index
+GNar	Narumi geometric topological index
+Xt	Total structure connectivity index
+Dz	Pogliani index
+Ram	ramification index
+Pol	polarity number
+LPRS	log of product of row sums (PRS)
+VDA	average vertex distance degree
+MSD	mean square distance index (Balaban)
+SMTI	Schultz Molecular Topological Index (MTI)
+SMTIV	Schultz MTI by valence vertex degrees
+GMTI	Gutman Molecular Topological Index
+GMTIV	Gutman MTI by valence vertex degrees
+Xu	Xu index
+SPI	superpendentic index
+W	Wiener W index
+WA	mean Wiener index
+Har	Harary H index
+Har2	square reciprocal distance sum index
+QW	quasi-Wiener index (Kirchhoff number)
+TI1	first Mohar index TI1
+TI2	second Mohar index TI2
+STN	spanning tree number (log)
+HyDp	hyper-distance-path index
+RHyDp	reciprocal hyper-distance-path index
+w	detour index
+ww	hyper-detour index
+Rww	reciprocal hyper-detour index
+D/D	distance/detour index
+Wap	all-path Wiener index
+WhetZ	Wiener-type index from Z weighted distance matrix (Barysz matrix)
+Whetm	Wiener-type index from mass weighted distance matrix
+Whetv	Wiener-type index from van der Waals weighted distance matrix
+Whete	Wiener-type index from electronegativity weighted distance matrix
+Whetp	Wiener-type index from polarizability weighted distance matrix
+J	Balaban distance connectivity index
+JhetZ	Balaban-type index from Z weighted distance matrix (Barysz matrix)
+Jhetm	Balaban-type index from mass weighted distance matrix
+Jhetv	Balaban-type index from van der Waals weighted distance matrix
+Jhete	Balaban-type index from electronegativity weighted distance matrix
+Jhetp	Balaban-type index from polarizability weighted distance matrix
+MAXDN	maximal electrotopological negative variation
+MAXDP	maximal electrotopological positive variation
+DELS	molecular electrotopological variation
+TIE	E-state topological parameter
+S0K	Kier symmetry index
+S1K	1-path Kier alpha-modified shape index
+S2K	2-path Kier alpha-modified shape index
+S3K	3-path Kier alpha-modified shape index
+PHI	Kier flexibility index
+BLI	Kier benzene-likeliness index
+PW2	path/walk 2 - Randic shape index
+PW3	path/walk 3 - Randic shape index
+PW4	path/walk 4 - Randic shape index
+PW5	path/walk 5 - Randic shape index
+PJI2	2D Petitjean shape index
+CSI	eccentric connectivity index
+ECC	eccentricity
+AECC	average eccentricity
+DECC	eccentric
+MDDD	mean distance degree deviation
+UNIP	unipolarity
+CENT	centralization
+VAR	variation
+BAC	Balaban centric index
+Lop	Lopping centric index
+ICR	radial centric information index
+D/Dr03	distance/detour ring index of order 3
+D/Dr04	distance/detour ring index of order 4
+D/Dr05	distance/detour ring index of order 5
+D/Dr06	distance/detour ring index of order 6
+D/Dr07	distance/detour ring index of order 7
+D/Dr08	distance/detour ring index of order 8
+D/Dr09	distance/detour ring index of order 9
+D/Dr10	distance/detour ring index of order 10
+D/Dr11	distance/detour ring index of order 11
+D/Dr12	distance/detour ring index of order 12
+T(N..N)	sum of topological distances between N..N
+T(N..O)	sum of topological distances between N..O
+T(N..S)	sum of topological distances between N..S
+T(N..P)	sum of topological distances between N..P
+T(N..F)	sum of topological distances between N..F
+T(N..Cl)	sum of topological distances between N..Cl
+T(N..Br)	sum of topological distances between N..Br
+T(N..I)	sum of topological distances between N..I
+T(O..O)	sum of topological distances between O..O
+T(O..S)	sum of topological distances between O..S
+T(O..P)	sum of topological distances between O..P
+T(O..F)	sum of topological distances between O..F
+T(O..Cl)	sum of topological distances between O..Cl
+T(O..Br)	sum of topological distances between O..Br
+T(O..I)	sum of topological distances between O..I
+T(S..S)	sum of topological distances between S..S
+T(S..P)	sum of topological distances between S..P
+T(S..F)	sum of topological distances between S..F
+T(S..Cl)	sum of topological distances between S..Cl
+T(S..Br)	sum of topological distances between S..Br
+T(S..I)	sum of topological distances between S..I
+T(P..P)	sum of topological distances between P..P
+T(P..F)	sum of topological distances between P..F
+T(P..Cl)	sum of topological distances between P..Cl
+T(P..Br)	sum of topological distances between P..Br
+T(P..I)	sum of topological distances between P..I
+T(F..F)	sum of topological distances between F..F
+T(F..Cl)	sum of topological distances between F..Cl
+T(F..Br)	sum of topological distances between F..Br
+T(F..I)	sum of topological distances between F..I
+T(Cl..Cl)	sum of topological distances between Cl..Cl
+T(Cl..Br)	sum of topological distances between Cl..Br
+T(Cl..I)	sum of topological distances between Cl..I
+T(Br..Br)	sum of topological distances between Br..Br
+T(Br..I)	sum of topological distances between Br..I
+T(I..I)	sum of topological distances between I..I
+MWC01	molecular walk count of order 01 (number of non-H bonds, nBO)
+MWC02	molecular walk count of order 02
+MWC03	molecular walk count of order 03
+MWC04	molecular walk count of order 04
+MWC05	molecular walk count of order 05
+MWC06	molecular walk count of order 06
+MWC07	molecular walk count of order 07
+MWC08	molecular walk count of order 08
+MWC09	molecular walk count of order 09
+MWC10	molecular walk count of order 10
+TWC	total walk count
+SRW01	self-returning walk count of order 01 (number of non-H atoms, nSK)
+SRW02	self-returning walk count of order 02 (twice the number of non-H bonds)
+SRW03	self-returning walk count of order 03
+SRW04	self-returning walk count of order 04
+SRW05	self-returning walk count of order 05
+SRW06	self-returning walk count of order 06
+SRW07	self-returning walk count of order 07
+SRW08	self-returning walk count of order 08
+SRW09	self-returning walk count of order 09
+SRW10	self-returning walk count of order 10
+MPC01	molecular path count of order 01 (number of non-H bonds, nBO)
+MPC02	molecular path count of order 02 (Gordon-Scantlebury index)
+MPC03	molecular path count of order 03
+MPC04	molecular path count of order 04
+MPC05	molecular path count of order 05
+MPC06	molecular path count of order 06
+MPC07	molecular path count of order 07
+MPC08	molecular path count of order 08
+MPC09	molecular path count of order 09
+MPC10	molecular path count of order 10
+piPC01	molecular multiple path count of order 01 (sum of conventional bond orders, SCBO)
+piPC02	molecular multiple path count of order 02
+piPC03	molecular multiple path count of order 03
+piPC04	molecular multiple path count of order 04
+piPC05	molecular multiple path count of order 05
+piPC06	molecular multiple path count of order 06
+piPC07	molecular multiple path count of order 07
+piPC08	molecular multiple path count of order 08
+piPC09	molecular multiple path count of order 09
+piPC10	molecular multiple path count of order 10
+TPC	total path count
+piID	conventional bond-order ID number
+PCR	ratio of multiple path count over path count
+PCD	difference between multiple path count and path count
+CID	Randic ID number
+BID	Balaban ID number
+ISIZ	information index on molecular size
+IAC	total information index of atomic composition
+AAC	mean information index on atomic composition
+IDE	mean information content on the distance equality
+IDM	mean information content on the distance magnitude
+IDDE	mean information content on the distance degree equality
+IDDM	mean information content on the distance degree magnitude
+IDET	total information content on the distance equality
+IDMT	total information content on the distance magnitude
+IVDE	mean information content on the vertex degree equality
+IVDM	mean information content on the vertex degree magnitude
+HVcpx	graph vertex complexity index
+HDcpx	graph distance complexity index (log)
+Uindex	Balaban U index
+Vindex	Balaban V index
+Xindex	Balaban X index
+Yindex	Balaban Y index
+IC0	information content index (neighborhood symmetry of 0-order)
+TIC0	total information content index (neighborhood symmetry of 0-order)
+SIC0	structural information content (neighborhood symmetry of 0-order)
+CIC0	complementary information content (neighborhood symmetry of 0-order)
+BIC0	bond information content (neighborhood symmetry of 0-order)
+IC1	information content index (neighborhood symmetry of 1-order)
+TIC1	total information content index (neighborhood symmetry of 1-order)
+SIC1	structural information content (neighborhood symmetry of 1-order)
+CIC1	complementary information content (neighborhood symmetry of 1-order)
+BIC1	bond information content (neighborhood symmetry of 1-order)
+IC2	information content index (neighborhood symmetry of 2-order)
+TIC2	total information content index (neighborhood symmetry of 2-order)
+SIC2	structural information content (neighborhood symmetry of 2-order)
+CIC2	complementary information content (neighborhood symmetry of 2-order)
+BIC2	bond information content (neighborhood symmetry of 2-order)
+IC3	information content index (neighborhood symmetry of 3-order)
+TIC3	total information content index (neighborhood symmetry of 3-order)
+SIC3	structural information content (neighborhood symmetry of 3-order)
+CIC3	complementary information content (neighborhood symmetry of 3-order)
+BIC3	bond information content (neighborhood symmetry of 3-order)
+IC4	information content index (neighborhood symmetry of 4-order)
+TIC4	total information content index (neighborhood symmetry of 4-order)
+SIC4	structural information content (neighborhood symmetry of 4-order)
+CIC4	complementary information content (neighborhood symmetry of 4-order)
+BIC4	bond information content (neighborhood symmetry of 4-order)
+IC5	information content index (neighborhood symmetry of 5-order)
+TIC5	total information content index (neighborhood symmetry of 5-order)
+SIC5	structural information content (neighborhood symmetry of 5-order)
+CIC5	complementary information content (neighborhood symmetry of 5-order)
+BIC5	bond information content (neighborhood symmetry of 5-order)
+ATS1m	Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic masses
+ATS2m	Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic masses
+ATS3m	Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic masses
+ATS4m	Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic masses
+ATS5m	Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic masses
+ATS6m	Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic masses
+ATS7m	Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic masses
+ATS8m	Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic masses
+ATS1v	Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic van der Waals volumes
+ATS2v	Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic van der Waals volumes
+ATS3v	Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic van der Waals volumes
+ATS4v	Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic van der Waals volumes
+ATS5v	Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic van der Waals volumes
+ATS6v	Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic van der Waals volumes
+ATS7v	Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic van der Waals volumes
+ATS8v	Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic van der Waals volumes
+ATS1e	Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic Sanderson electronegativities
+ATS2e	Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic Sanderson electronegativities
+ATS3e	Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic Sanderson electronegativities
+ATS4e	Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic Sanderson electronegativities
+ATS5e	Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic Sanderson electronegativities
+ATS6e	Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic Sanderson electronegativities
+ATS7e	Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities
+ATS8e	Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic Sanderson electronegativities
+ATS1p	Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities
+ATS2p	Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic polarizabilities
+ATS3p	Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic polarizabilities
+ATS4p	Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic polarizabilities
+ATS5p	Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities
+ATS6p	Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic polarizabilities
+ATS7p	Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic polarizabilities
+ATS8p	Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities
+MATS1m	Moran autocorrelation - lag 1 / weighted by atomic masses
+MATS2m	Moran autocorrelation - lag 2 / weighted by atomic masses
+MATS3m	Moran autocorrelation - lag 3 / weighted by atomic masses
+MATS4m	Moran autocorrelation - lag 4 / weighted by atomic masses
+MATS5m	Moran autocorrelation - lag 5 / weighted by atomic masses
+MATS6m	Moran autocorrelation - lag 6 / weighted by atomic masses
+MATS7m	Moran autocorrelation - lag 7 / weighted by atomic masses
+MATS8m	Moran autocorrelation - lag 8 / weighted by atomic masses
+MATS1v	Moran autocorrelation - lag 1 / weighted by atomic van der Waals volumes
+MATS2v	Moran autocorrelation - lag 2 / weighted by atomic van der Waals volumes
+MATS3v	Moran autocorrelation - lag 3 / weighted by atomic van der Waals volumes
+MATS4v	Moran autocorrelation - lag 4 / weighted by atomic van der Waals volumes
+MATS5v	Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes
+MATS6v	Moran autocorrelation - lag 6 / weighted by atomic van der Waals volumes
+MATS7v	Moran autocorrelation - lag 7 / weighted by atomic van der Waals volumes
+MATS8v	Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes
+MATS1e	Moran autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
+MATS2e	Moran autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
+MATS3e	Moran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
+MATS4e	Moran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
+MATS5e	Moran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
+MATS6e	Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
+MATS7e	Moran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
+MATS8e	Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
+MATS1p	Moran autocorrelation - lag 1 / weighted by atomic polarizabilities
+MATS2p	Moran autocorrelation - lag 2 / weighted by atomic polarizabilities
+MATS3p	Moran autocorrelation - lag 3 / weighted by atomic polarizabilities
+MATS4p	Moran autocorrelation - lag 4 / weighted by atomic polarizabilities
+MATS5p	Moran autocorrelation - lag 5 / weighted by atomic polarizabilities
+MATS6p	Moran autocorrelation - lag 6 / weighted by atomic polarizabilities
+MATS7p	Moran autocorrelation - lag 7 / weighted by atomic polarizabilities
+MATS8p	Moran autocorrelation - lag 8 / weighted by atomic polarizabilities
+GATS1m	Geary autocorrelation - lag 1 / weighted by atomic masses
+GATS2m	Geary autocorrelation - lag 2 / weighted by atomic masses
+GATS3m	Geary autocorrelation - lag 3 / weighted by atomic masses
+GATS4m	Geary autocorrelation - lag 4 / weighted by atomic masses
+GATS5m	Geary autocorrelation - lag 5 / weighted by atomic masses
+GATS6m	Geary autocorrelation - lag 6 / weighted by atomic masses
+GATS7m	Geary autocorrelation - lag 7 / weighted by atomic masses
+GATS8m	Geary autocorrelation - lag 8 / weighted by atomic masses
+GATS1v	Geary autocorrelation - lag 1 / weighted by atomic van der Waals volumes
+GATS2v	Geary autocorrelation - lag 2 / weighted by atomic van der Waals volumes
+GATS3v	Geary autocorrelation - lag 3 / weighted by atomic van der Waals volumes
+GATS4v	Geary autocorrelation - lag 4 / weighted by atomic van der Waals volumes
+GATS5v	Geary autocorrelation - lag 5 / weighted by atomic van der Waals volumes
+GATS6v	Geary autocorrelation - lag 6 / weighted by atomic van der Waals volumes
+GATS7v	Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes
+GATS8v	Geary autocorrelation - lag 8 / weighted by atomic van der Waals volumes
+GATS1e	Geary autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
+GATS2e	Geary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
+GATS3e	Geary autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
+GATS4e	Geary autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
+GATS5e	Geary autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
+GATS6e	Geary autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
+GATS7e	Geary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
+GATS8e	Geary autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
+GATS1p	Geary autocorrelation - lag 1 / weighted by atomic polarizabilities
+GATS2p	Geary autocorrelation - lag 2 / weighted by atomic polarizabilities
+GATS3p	Geary autocorrelation - lag 3 / weighted by atomic polarizabilities
+GATS4p	Geary autocorrelation - lag 4 / weighted by atomic polarizabilities
+GATS5p	Geary autocorrelation - lag 5 / weighted by atomic polarizabilities
+GATS6p	Geary autocorrelation - lag 6 / weighted by atomic polarizabilities
+GATS7p	Geary autocorrelation - lag 7 / weighted by atomic polarizabilities
+GATS8p	Geary autocorrelation - lag 8 / weighted by atomic polarizabilities
+EPS0	edge connectivity index of order 0
+EPS1	edge connectivity index of order 1
+EEig01x	Eigenvalue 01from edge adj. matrix weighted by edge degrees
+EEig02x	Eigenvalue 02from edge adj. matrix weighted by edge degrees
+EEig03x	Eigenvalue 03from edge adj. matrix weighted by edge degrees
+EEig04x	Eigenvalue 04from edge adj. matrix weighted by edge degrees
+EEig05x	Eigenvalue 05from edge adj. matrix weighted by edge degrees
+EEig06x	Eigenvalue 06from edge adj. matrix weighted by edge degrees
+EEig07x	Eigenvalue 07from edge adj. matrix weighted by edge degrees
+EEig08x	Eigenvalue 08from edge adj. matrix weighted by edge degrees
+EEig09x	Eigenvalue 09from edge adj. matrix weighted by edge degrees
+EEig10x	Eigenvalue 10from edge adj. matrix weighted by edge degrees
+EEig11x	Eigenvalue 11from edge adj. matrix weighted by edge degrees
+EEig12x	Eigenvalue 12from edge adj. matrix weighted by edge degrees
+EEig13x	Eigenvalue 13from edge adj. matrix weighted by edge degrees
+EEig14x	Eigenvalue 14from edge adj. matrix weighted by edge degrees
+EEig15x	Eigenvalue 15from edge adj. matrix weighted by edge degrees
+EEig01d	Eigenvalue 01 from edge adj. matrix weighted by dipole moments
+EEig02d	Eigenvalue 02 from edge adj. matrix weighted by dipole moments
+EEig03d	Eigenvalue 03 from edge adj. matrix weighted by dipole moments
+EEig04d	Eigenvalue 04 from edge adj. matrix weighted by dipole moments
+EEig05d	Eigenvalue 05 from edge adj. matrix weighted by dipole moments
+EEig06d	Eigenvalue 06 from edge adj. matrix weighted by dipole moments
+EEig07d	Eigenvalue 07 from edge adj. matrix weighted by dipole moments
+EEig08d	Eigenvalue 08 from edge adj. matrix weighted by dipole moments
+EEig09d	Eigenvalue 09 from edge adj. matrix weighted by dipole moments
+EEig10d	Eigenvalue 10 from edge adj. matrix weighted by dipole moments
+EEig11d	Eigenvalue 11 from edge adj. matrix weighted by dipole moments
+EEig12d	Eigenvalue 12 from edge adj. matrix weighted by dipole moments
+EEig13d	Eigenvalue 13 from edge adj. matrix weighted by dipole moments
+EEig14d	Eigenvalue 14 from edge adj. matrix weighted by dipole moments
+EEig15d	Eigenvalue 15 from edge adj. matrix weighted by dipole moments
+EEig01r	Eigenvalue 01 from edge adj. matrix weighted by resonance integrals
+EEig02r	Eigenvalue 02 from edge adj. matrix weighted by resonance integrals
+EEig03r	Eigenvalue 03 from edge adj. matrix weighted by resonance integrals
+EEig04r	Eigenvalue 04 from edge adj. matrix weighted by resonance integrals
+EEig05r	Eigenvalue 05 from edge adj. matrix weighted by resonance integrals
+EEig06r	Eigenvalue 06 from edge adj. matrix weighted by resonance integrals
+EEig07r	Eigenvalue 07 from edge adj. matrix weighted by resonance integrals
+EEig08r	Eigenvalue 08 from edge adj. matrix weighted by resonance integrals
+EEig09r	Eigenvalue 09 from edge adj. matrix weighted by resonance integrals
+EEig10r	Eigenvalue 10 from edge adj. matrix weighted by resonance integrals
+EEig11r	Eigenvalue 11 from edge adj. matrix weighted by resonance integrals
+EEig12r	Eigenvalue 12 from edge adj. matrix weighted by resonance integrals
+EEig13r	Eigenvalue 13 from edge adj. matrix weighted by resonance integrals
+EEig14r	Eigenvalue 14 from edge adj. matrix weighted by resonance integrals
+EEig15r	Eigenvalue 15 from edge adj. matrix weighted by resonance integrals
+ESpm01u	Spectral moment 01 from edge adj. matrix
+ESpm02u	Spectral moment 02 from edge adj. matrix
+ESpm03u	Spectral moment 03 from edge adj. matrix
+ESpm04u	Spectral moment 04 from edge adj. matrix
+ESpm05u	Spectral moment 05 from edge adj. matrix
+ESpm06u	Spectral moment 06 from edge adj. matrix
+ESpm07u	Spectral moment 07 from edge adj. matrix
+ESpm08u	Spectral moment 08 from edge adj. matrix
+ESpm09u	Spectral moment 09 from edge adj. matrix
+ESpm10u	Spectral moment 10 from edge adj. matrix
+ESpm11u	Spectral moment 11 from edge adj. matrix
+ESpm12u	Spectral moment 12 from edge adj. matrix
+ESpm13u	Spectral moment 13 from edge adj. matrix
+ESpm14u	Spectral moment 14 from edge adj. matrix
+ESpm15u	Spectral moment 15 from edge adj. matrix
+ESpm01x	Spectral moment 01 from edge adj. matrix weighted by edge degrees
+ESpm02x	Spectral moment 02 from edge adj. matrix weighted by edge degrees
+ESpm03x	Spectral moment 03 from edge adj. matrix weighted by edge degrees
+ESpm04x	Spectral moment 04 from edge adj. matrix weighted by edge degrees
+ESpm05x	Spectral moment 05 from edge adj. matrix weighted by edge degrees
+ESpm06x	Spectral moment 06 from edge adj. matrix weighted by edge degrees
+ESpm07x	Spectral moment 07 from edge adj. matrix weighted by edge degrees
+ESpm08x	Spectral moment 08 from edge adj. matrix weighted by edge degrees
+ESpm09x	Spectral moment 09 from edge adj. matrix weighted by edge degrees
+ESpm10x	Spectral moment 10 from edge adj. matrix weighted by edge degrees
+ESpm11x	Spectral moment 11 from edge adj. matrix weighted by edge degrees
+ESpm12x	Spectral moment 12 from edge adj. matrix weighted by edge degrees
+ESpm13x	Spectral moment 13 from edge adj. matrix weighted by edge degrees
+ESpm14x	Spectral moment 14 from edge adj. matrix weighted by edge degrees
+ESpm15x	Spectral moment 15 from edge adj. matrix weighted by edge degrees
+ESpm01d	Spectral moment 01 from edge adj. matrix weighted by dipole moments
+ESpm02d	Spectral moment 02 from edge adj. matrix weighted by dipole moments
+ESpm03d	Spectral moment 03 from edge adj. matrix weighted by dipole moments
+ESpm04d	Spectral moment 04 from edge adj. matrix weighted by dipole moments
+ESpm05d	Spectral moment 05 from edge adj. matrix weighted by dipole moments
+ESpm06d	Spectral moment 06 from edge adj. matrix weighted by dipole moments
+ESpm07d	Spectral moment 07 from edge adj. matrix weighted by dipole moments
+ESpm08d	Spectral moment 08 from edge adj. matrix weighted by dipole moments
+ESpm09d	Spectral moment 09 from edge adj. matrix weighted by dipole moments
+ESpm10d	Spectral moment 10 from edge adj. matrix weighted by dipole moments
+ESpm11d	Spectral moment 11 from edge adj. matrix weighted by dipole moments
+ESpm12d	Spectral moment 12 from edge adj. matrix weighted by dipole moments
+ESpm13d	Spectral moment 13 from edge adj. matrix weighted by dipole moments
+ESpm14d	Spectral moment 14 from edge adj. matrix weighted by dipole moments
+ESpm15d	Spectral moment 15 from edge adj. matrix weighted by dipole moments
+ESpm01r	Spectral moment 01 from edge adj. matrix weighted by resonance integrals
+ESpm02r	Spectral moment 02 from edge adj. matrix weighted by resonance integrals
+ESpm03r	Spectral moment 03 from edge adj. matrix weighted by resonance integrals
+ESpm04r	Spectral moment 04 from edge adj. matrix weighted by resonance integrals
+ESpm05r	Spectral moment 05 from edge adj. matrix weighted by resonance integrals
+ESpm06r	Spectral moment 06 from edge adj. matrix weighted by resonance integrals
+ESpm07r	Spectral moment 07 from edge adj. matrix weighted by resonance integrals
+ESpm08r	Spectral moment 08 from edge adj. matrix weighted by resonance integrals
+ESpm09r	Spectral moment 09 from edge adj. matrix weighted by resonance integrals
+ESpm10r	Spectral moment 10 from edge adj. matrix weighted by resonance integrals
+ESpm11r	Spectral moment 11 from edge adj. matrix weighted by resonance integrals
+ESpm12r	Spectral moment 12 from edge adj. matrix weighted by resonance integrals
+ESpm13r	Spectral moment 13 from edge adj. matrix weighted by resonance integrals
+ESpm14r	Spectral moment 14 from edge adj. matrix weighted by resonance integrals
+ESpm15r	Spectral moment 15 from edge adj. matrix weighted by resonance integrals
+BEHm1	highest eigenvalue n. 1 of Burden matrix / weighted by atomic masses
+BEHm2	highest eigenvalue n. 2 of Burden matrix / weighted by atomic masses
+BEHm3	highest eigenvalue n. 3 of Burden matrix / weighted by atomic masses
+BEHm4	highest eigenvalue n. 4 of Burden matrix / weighted by atomic masses
+BEHm5	highest eigenvalue n. 5 of Burden matrix / weighted by atomic masses
+BEHm6	highest eigenvalue n. 6 of Burden matrix / weighted by atomic masses
+BEHm7	highest eigenvalue n. 7 of Burden matrix / weighted by atomic masses
+BEHm8	highest eigenvalue n. 8 of Burden matrix / weighted by atomic masses
+BELm1	lowest eigenvalue n. 1 of Burden matrix / weighted by atomic masses
+BELm2	lowest eigenvalue n. 2 of Burden matrix / weighted by atomic masses
+BELm3	lowest eigenvalue n. 3 of Burden matrix / weighted by atomic masses
+BELm4	lowest eigenvalue n. 4 of Burden matrix / weighted by atomic masses
+BELm5	lowest eigenvalue n. 5 of Burden matrix / weighted by atomic masses
+BELm6	lowest eigenvalue n. 6 of Burden matrix / weighted by atomic masses
+BELm7	lowest eigenvalue n. 7 of Burden matrix / weighted by atomic masses
+BELm8	lowest eigenvalue n. 8 of Burden matrix / weighted by atomic masses
+BEHv1	highest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes
+BEHv2	highest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes
+BEHv3	highest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes
+BEHv4	highest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes
+BEHv5	highest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes
+BEHv6	highest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes
+BEHv7	highest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes
+BEHv8	highest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes
+BELv1	lowest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes
+BELv2	lowest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes
+BELv3	lowest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes
+BELv4	lowest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes
+BELv5	lowest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes
+BELv6	lowest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes
+BELv7	lowest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes
+BELv8	lowest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes
+BEHe1	highest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities
+BEHe2	highest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities
+BEHe3	highest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities
+BEHe4	highest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities
+BEHe5	highest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities
+BEHe6	highest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities
+BEHe7	highest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities
+BEHe8	highest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities
+BELe1	lowest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities
+BELe2	lowest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities
+BELe3	lowest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities
+BELe4	lowest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities
+BELe5	lowest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities
+BELe6	lowest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities
+BELe7	lowest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities
+BELe8	lowest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities
+BEHp1	highest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities
+BEHp2	highest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities
+BEHp3	highest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities
+BEHp4	highest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities
+BEHp5	highest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities
+BEHp6	highest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities
+BEHp7	highest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities
+BEHp8	highest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities
+BELp1	lowest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities
+BELp2	lowest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities
+BELp3	lowest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities
+BELp4	lowest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities
+BELp5	lowest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities
+BELp6	lowest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities
+BELp7	lowest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities
+BELp8	lowest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities
+GGI1	topological charge index of order 1
+GGI2	topological charge index of order 2
+GGI3	topological charge index of order 3
+GGI4	topological charge index of order 4
+GGI5	topological charge index of order 5
+GGI6	topological charge index of order 6
+GGI7	topological charge index of order 7
+GGI8	topological charge index of order 8
+GGI9	topological charge index of order 9
+GGI10	topological charge index of order 10
+JGI1	mean topological charge index of order1
+JGI2	mean topological charge index of order2
+JGI3	mean topological charge index of order3
+JGI4	mean topological charge index of order4
+JGI5	mean topological charge index of order5
+JGI6	mean topological charge index of order6
+JGI7	mean topological charge index of order7
+JGI8	mean topological charge index of order8
+JGI9	mean topological charge index of order9
+JGI10	mean topological charge index of order10
+JGT	global topological charge index
+LP1	Lovasz-Pelikan index (leading eigenvalue)
+Eig1Z	Leading eigenvalue from Z weighted distance matrix (Barysz matrix)
+Eig1m	Leading eigenvalue from mass weighted distance matrix
+Eig1v	Leading eigenvalue from van der Waals weighted distance matrix
+Eig1e	Leading eigenvalue from electronegativity weighted distance matrix
+Eig1p	Leading eigenvalue from polarizability weighted distance matrix
+SEigZ	Eigenvalue sum from Z weighted distance matrix (Barysz matrix)
+SEigm	Eigenvalue sum from mass weighted distance matrix
+SEigv	Eigenvalue sum from van der Waals weighted distance matrix
+SEige	Eigenvalue sum from electronegativity weighted distance matrix
+SEigp	Eigenvalue sum from polarizability weighted distance matrix
+AEigZ	Absolute eigenvalue sum from Z weighted distance matrix (Barysz matrix)
+AEigm	Absolute eigenvalue sum from mass weighted distance matrix
+AEigv	Absolute eigenvalue sum from van der Waals weighted distance matrix
+AEige	Absolute eigenvalue sum from electronegativity weighted distance matrix
+AEigp	Absolute eigenvalue sum from polarizability weighted distance matrix
+VEA1	eigenvector coefficient sum from adjacency matrix
+VEA2	average eigenvector coefficient sum from adjacency matrix
+VRA1	Randic-type eigenvector-based index from adjacency matrix
+VRA2	average Randic-type eigenvector-based index from adjacency matrix
+VED1	eigenvector coefficient sum from distance matrix
+VED2	average eigenvector coefficient sum from distance matrix
+VRD1	Randic-type eigenvector-based index from distance matrix
+VRD2	average Randic-type eigenvector-based index from distance matrix
+VEZ1	eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)
+VEZ2	average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)
+VRZ1	Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)
+VRZ2	average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)
+VEm1	eigenvector coefficient sum from mass weighted distance matrix
+VEm2	average eigenvector coefficient sum from mass weighted distance matrix
+VRm1	Randic-type eigenvector-based index from mass weighted distance matrix
+VRm2	average Randic-type eigenvector-based index from mass weighted distance matrix
+VEv1	eigenvector coefficient sum from van der Waals weighted distance matrix
+VEv2	average eigenvector coefficient sum from van der Waals weighted distance matrix
+VRv1	Randic-type eigenvector-based index from van der Waals weighted distance matrix
+VRv2	average Randic-type eigenvector-based index from van der Waals weighted distance matrix
+VEe1	eigenvector coefficient sum from electronegativity weighted distance matrix
+VEe2	average eigenvector coefficient sum from electronegativity weighted distance matrix
+VRe1	Randic-type eigenvector-based index from electronegativity weighted distance matrix
+VRe2	average Randic-type eigenvector-based index from electronegativity weighted distance matrix
+VEp1	eigenvector coefficient sum from polarizability weighted distance matrix
+VEp2	average eigenvector coefficient sum from polarizability weighted distance matrix
+VRp1	Randic-type eigenvector-based index from polarizability weighted distance matrix
+VRp2	average Randic-type eigenvector-based index from polarizability weighted distance matrix
+DP01	molecular profile no. 01
+DP02	molecular profile no. 02
+DP03	molecular profile no. 03
+DP04	molecular profile no. 04
+DP05	molecular profile no. 05
+DP06	molecular profile no. 06
+DP07	molecular profile no. 07
+DP08	molecular profile no. 08
+DP09	molecular profile no. 09
+DP10	molecular profile no. 10
+DP11	molecular profile no. 11
+DP12	molecular profile no. 12
+DP13	molecular profile no. 13
+DP14	molecular profile no. 14
+DP15	molecular profile no. 15
+DP16	molecular profile no. 16
+DP17	molecular profile no. 17
+DP18	molecular profile no. 18
+DP19	molecular profile no. 19
+DP20	molecular profile no. 20
+SP01	shape profile no. 01
+SP02	shape profile no. 02
+SP03	shape profile no. 03
+SP04	shape profile no. 04
+SP05	shape profile no. 05
+SP06	shape profile no. 06
+SP07	shape profile no. 07
+SP08	shape profile no. 08
+SP09	shape profile no. 09
+SP10	shape profile no. 10
+SP11	shape profile no. 11
+SP12	shape profile no. 12
+SP13	shape profile no. 13
+SP14	shape profile no. 14
+SP15	shape profile no. 15
+SP16	shape profile no. 16
+SP17	shape profile no. 17
+SP18	shape profile no. 18
+SP19	shape profile no. 19
+SP20	shape profile no. 20
+SHP2	average shape profile index of order 2
+W3D	3D-Wiener index
+J3D	3D-Balaban index
+H3D	3D-Harary index
+AGDD	average geometric distance degree
+DDI	D/D index
+ADDD	average distance/distance degree
+G1	gravitational index G1
+G2	gravitational index G2 (bond-restricted)
+RGyr	radius of gyration (mass weighted)
+SPAN	span R
+SPAM	average span R
+MEcc	molecular eccentricity
+SPH	spherosity
+ASP	asphericity
+FDI	folding degree index
+PJI3	3D Petijean shape index
+L/Bw	length-to-breadth ratio by WHIM
+SEig	absolute eigenvalue sum on geometry matrix
+HOMA	Harmonic Oscillator Model of Aromaticity index
+RCI	Jug RC index
+AROM	aromaticity (trial)
+HOMT	HOMA total (trial)
+DISPm	d COMMA2 value / weighted by atomic masses
+QXXm	Qxx COMMA2 value / weighted by atomic masses
+QYYm	Qyy COMMA2 value / weighted by atomic masses
+QZZm	Qzz COMMA2 value / weighted by atomic masses
+DISPv	d COMMA2 value / weighted by atomic van der Waals volumes
+QXXv	Qxx COMMA2 value / weighted by atomic van der Waals volumes
+QYYv	Qyy COMMA2 value / weighted by atomic van der Waals volumes
+QZZv	Qzz COMMA2 value / weighted by atomic van der Waals volumes
+DISPe	d COMMA2 value / weighted by atomic Sanderson electronegativities
+QXXe	Qxx COMMA2 value / weighted by atomic Sanderson electronegativities
+QYYe	Qyy COMMA2 value / weighted by atomic Sanderson electronegativities
+QZZe	Qzz COMMA2 value / weighted by atomic Sanderson electronegativities
+DISPp	d COMMA2 value / weighted by atomic polarizabilities
+QXXp	Qxx COMMA2 value / weighted by atomic polarizabilities
+QYYp	Qyy COMMA2 value / weighted by atomic polarizabilities
+QZZp	Qzz COMMA2 value / weighted by atomic polarizabilities
+G(N..N)	sum of geometrical distances between N..N
+G(N..O)	sum of geometrical distances between N..O
+G(N..S)	sum of geometrical distances between N..S
+G(N..P)	sum of geometrical distances between N..P
+G(N..F)	sum of geometrical distances between N..F
+G(N..Cl)	sum of geometrical distances between N..Cl
+G(N..Br)	sum of geometrical distances between N..Br
+G(N..I)	sum of geometrical distances between N..I
+G(O..O)	sum of geometrical distances between O..O
+G(O..S)	sum of geometrical distances between O..S
+G(O..P)	sum of geometrical distances between O..P
+G(O..F)	sum of geometrical distances between O..F
+G(O..Cl)	sum of geometrical distances between O..Cl
+G(O..Br)	sum of geometrical distances between O..Br
+G(O..I)	sum of geometrical distances between O..I
+G(S..S)	sum of geometrical distances between S..S
+G(S..P)	sum of geometrical distances between S..P
+G(S..F)	sum of geometrical distances between S..F
+G(S..Cl)	sum of geometrical distances between S..Cl
+G(S..Br)	sum of geometrical distances between S..Br
+G(S..I)	sum of geometrical distances between S..I
+G(P..P)	sum of geometrical distances between P..P
+G(P..F)	sum of geometrical distances between P..F
+G(P..Cl)	sum of geometrical distances between P..Cl
+G(P..Br)	sum of geometrical distances between P..Br
+G(P..I)	sum of geometrical distances between P..I
+G(F..F)	sum of geometrical distances between F..F
+G(F..Cl)	sum of geometrical distances between F..Cl
+G(F..Br)	sum of geometrical distances between F..Br
+G(F..I)	sum of geometrical distances between F..I
+G(Cl..Cl)	sum of geometrical distances between Cl..Cl
+G(Cl..Br)	sum of geometrical distances between Cl..Br
+G(Cl..I)	sum of geometrical distances between Cl..I
+G(Br..Br)	sum of geometrical distances between Br..Br
+G(Br..I)	sum of geometrical distances between Br..I
+G(I..I)	sum of geometrical distances between I..I
+RDF010u	Radial Distribution Function - 1.0 / unweighted
+RDF015u	Radial Distribution Function - 1.5 / unweighted
+RDF020u	Radial Distribution Function - 2.0 / unweighted
+RDF025u	Radial Distribution Function - 2.5 / unweighted
+RDF030u	Radial Distribution Function - 3.0 / unweighted
+RDF035u	Radial Distribution Function - 3.5 / unweighted
+RDF040u	Radial Distribution Function - 4.0 / unweighted
+RDF045u	Radial Distribution Function - 4.5 / unweighted
+RDF050u	Radial Distribution Function - 5.0 / unweighted
+RDF055u	Radial Distribution Function - 5.5 / unweighted
+RDF060u	Radial Distribution Function - 6.0 / unweighted
+RDF065u	Radial Distribution Function - 6.5 / unweighted
+RDF070u	Radial Distribution Function - 7.0 / unweighted
+RDF075u	Radial Distribution Function - 7.5 / unweighted
+RDF080u	Radial Distribution Function - 8.0 / unweighted
+RDF085u	Radial Distribution Function - 8.5 / unweighted
+RDF090u	Radial Distribution Function - 9.0 / unweighted
+RDF095u	Radial Distribution Function - 9.5 / unweighted
+RDF100u	Radial Distribution Function - 10.0 / unweighted
+RDF105u	Radial Distribution Function - 10.5 / unweighted
+RDF110u	Radial Distribution Function - 11.0 / unweighted
+RDF115u	Radial Distribution Function - 11.5 / unweighted
+RDF120u	Radial Distribution Function - 12.0 / unweighted
+RDF125u	Radial Distribution Function - 12.5 / unweighted
+RDF130u	Radial Distribution Function - 13.0 / unweighted
+RDF135u	Radial Distribution Function - 13.5 / unweighted
+RDF140u	Radial Distribution Function - 14.0 / unweighted
+RDF145u	Radial Distribution Function - 14.5 / unweighted
+RDF150u	Radial Distribution Function - 15.0 / unweighted
+RDF155u	Radial Distribution Function - 15.5 / unweighted
+RDF010m	Radial Distribution Function - 1.0 / weighted by atomic masses
+RDF015m	Radial Distribution Function - 1.5 / weighted by atomic masses
+RDF020m	Radial Distribution Function - 2.0 / weighted by atomic masses
+RDF025m	Radial Distribution Function - 2.5 / weighted by atomic masses
+RDF030m	Radial Distribution Function - 3.0 / weighted by atomic masses
+RDF035m	Radial Distribution Function - 3.5 / weighted by atomic masses
+RDF040m	Radial Distribution Function - 4.0 / weighted by atomic masses
+RDF045m	Radial Distribution Function - 4.5 / weighted by atomic masses
+RDF050m	Radial Distribution Function - 5.0 / weighted by atomic masses
+RDF055m	Radial Distribution Function - 5.5 / weighted by atomic masses
+RDF060m	Radial Distribution Function - 6.0 / weighted by atomic masses
+RDF065m	Radial Distribution Function - 6.5 / weighted by atomic masses
+RDF070m	Radial Distribution Function - 7.0 / weighted by atomic masses
+RDF075m	Radial Distribution Function - 7.5 / weighted by atomic masses
+RDF080m	Radial Distribution Function - 8.0 / weighted by atomic masses
+RDF085m	Radial Distribution Function - 8.5 / weighted by atomic masses
+RDF090m	Radial Distribution Function - 9.0 / weighted by atomic masses
+RDF095m	Radial Distribution Function - 9.5 / weighted by atomic masses
+RDF100m	Radial Distribution Function - 10.0 / weighted by atomic masses
+RDF105m	Radial Distribution Function - 10.5 / weighted by atomic masses
+RDF110m	Radial Distribution Function - 11.0 / weighted by atomic masses
+RDF115m	Radial Distribution Function - 11.5 / weighted by atomic masses
+RDF120m	Radial Distribution Function - 12.0 / weighted by atomic masses
+RDF125m	Radial Distribution Function - 12.5 / weighted by atomic masses
+RDF130m	Radial Distribution Function - 13.0 / weighted by atomic masses
+RDF135m	Radial Distribution Function - 13.5 / weighted by atomic masses
+RDF140m	Radial Distribution Function - 14.0 / weighted by atomic masses
+RDF145m	Radial Distribution Function - 14.5 / weighted by atomic masses
+RDF150m	Radial Distribution Function - 15.0 / weighted by atomic masses
+RDF155m	Radial Distribution Function - 15.5 / weighted by atomic masses
+RDF010v	Radial Distribution Function - 1.0 / weighted by atomic van der Waals volumes
+RDF015v	Radial Distribution Function - 1.5 / weighted by atomic van der Waals volumes
+RDF020v	Radial Distribution Function - 2.0 / weighted by atomic van der Waals volumes
+RDF025v	Radial Distribution Function - 2.5 / weighted by atomic van der Waals volumes
+RDF030v	Radial Distribution Function - 3.0 / weighted by atomic van der Waals volumes
+RDF035v	Radial Distribution Function - 3.5 / weighted by atomic van der Waals volumes
+RDF040v	Radial Distribution Function - 4.0 / weighted by atomic van der Waals volumes
+RDF045v	Radial Distribution Function - 4.5 / weighted by atomic van der Waals volumes
+RDF050v	Radial Distribution Function - 5.0 / weighted by atomic van der Waals volumes
+RDF055v	Radial Distribution Function - 5.5 / weighted by atomic van der Waals volumes
+RDF060v	Radial Distribution Function - 6.0 / weighted by atomic van der Waals volumes
+RDF065v	Radial Distribution Function - 6.5 / weighted by atomic van der Waals volumes
+RDF070v	Radial Distribution Function - 7.0 / weighted by atomic van der Waals volumes
+RDF075v	Radial Distribution Function - 7.5 / weighted by atomic van der Waals volumes
+RDF080v	Radial Distribution Function - 8.0 / weighted by atomic van der Waals volumes
+RDF085v	Radial Distribution Function - 8.5 / weighted by atomic van der Waals volumes
+RDF090v	Radial Distribution Function - 9.0 / weighted by atomic van der Waals volumes
+RDF095v	Radial Distribution Function - 9.5 / weighted by atomic van der Waals volumes
+RDF100v	Radial Distribution Function - 10.0 / weighted by atomic van der Waals volumes
+RDF105v	Radial Distribution Function - 10.5 / weighted by atomic van der Waals volumes
+RDF110v	Radial Distribution Function - 11.0 / weighted by atomic van der Waals volumes
+RDF115v	Radial Distribution Function - 11.5 / weighted by atomic van der Waals volumes
+RDF120v	Radial Distribution Function - 12.0 / weighted by atomic van der Waals volumes
+RDF125v	Radial Distribution Function - 12.5 / weighted by atomic van der Waals volumes
+RDF130v	Radial Distribution Function - 13.0 / weighted by atomic van der Waals volumes
+RDF135v	Radial Distribution Function - 13.5 / weighted by atomic van der Waals volumes
+RDF140v	Radial Distribution Function - 14.0 / weighted by atomic van der Waals volumes
+RDF145v	Radial Distribution Function - 14.5 / weighted by atomic van der Waals volumes
+RDF150v	Radial Distribution Function - 15.0 / weighted by atomic van der Waals volumes
+RDF155v	Radial Distribution Function - 15.5 / weighted by atomic van der Waals volumes
+RDF010e	Radial Distribution Function - 1.0 / weighted by atomic Sanderson electronegativities
+RDF015e	Radial Distribution Function - 1.5 / weighted by atomic Sanderson electronegativities
+RDF020e	Radial Distribution Function - 2.0 / weighted by atomic Sanderson electronegativities
+RDF025e	Radial Distribution Function - 2.5 / weighted by atomic Sanderson electronegativities
+RDF030e	Radial Distribution Function - 3.0 / weighted by atomic Sanderson electronegativities
+RDF035e	Radial Distribution Function - 3.5 / weighted by atomic Sanderson electronegativities
+RDF040e	Radial Distribution Function - 4.0 / weighted by atomic Sanderson electronegativities
+RDF045e	Radial Distribution Function - 4.5 / weighted by atomic Sanderson electronegativities
+RDF050e	Radial Distribution Function - 5.0 / weighted by atomic Sanderson electronegativities
+RDF055e	Radial Distribution Function - 5.5 / weighted by atomic Sanderson electronegativities
+RDF060e	Radial Distribution Function - 6.0 / weighted by atomic Sanderson electronegativities
+RDF065e	Radial Distribution Function - 6.5 / weighted by atomic Sanderson electronegativities
+RDF070e	Radial Distribution Function - 7.0 / weighted by atomic Sanderson electronegativities
+RDF075e	Radial Distribution Function - 7.5 / weighted by atomic Sanderson electronegativities
+RDF080e	Radial Distribution Function - 8.0 / weighted by atomic Sanderson electronegativities
+RDF085e	Radial Distribution Function - 8.5 / weighted by atomic Sanderson electronegativities
+RDF090e	Radial Distribution Function - 9.0 / weighted by atomic Sanderson electronegativities
+RDF095e	Radial Distribution Function - 9.5 / weighted by atomic Sanderson electronegativities
+RDF100e	Radial Distribution Function - 10.0 / weighted by atomic Sanderson electronegativities
+RDF105e	Radial Distribution Function - 10.5 / weighted by atomic Sanderson electronegativities
+RDF110e	Radial Distribution Function - 11.0 / weighted by atomic Sanderson electronegativities
+RDF115e	Radial Distribution Function - 11.5 / weighted by atomic Sanderson electronegativities
+RDF120e	Radial Distribution Function - 12.0 / weighted by atomic Sanderson electronegativities
+RDF125e	Radial Distribution Function - 12.5 / weighted by atomic Sanderson electronegativities
+RDF130e	Radial Distribution Function - 13.0 / weighted by atomic Sanderson electronegativities
+RDF135e	Radial Distribution Function - 13.5 / weighted by atomic Sanderson electronegativities
+RDF140e	Radial Distribution Function - 14.0 / weighted by atomic Sanderson electronegativities
+RDF145e	Radial Distribution Function - 14.5 / weighted by atomic Sanderson electronegativities
+RDF150e	Radial Distribution Function - 15.0 / weighted by atomic Sanderson electronegativities
+RDF155e	Radial Distribution Function - 15.5 / weighted by atomic Sanderson electronegativities
+RDF010p	Radial Distribution Function - 1.0 / weighted by atomic polarizabilities
+RDF015p	Radial Distribution Function - 1.5 / weighted by atomic polarizabilities
+RDF020p	Radial Distribution Function - 2.0 / weighted by atomic polarizabilities
+RDF025p	Radial Distribution Function - 2.5 / weighted by atomic polarizabilities
+RDF030p	Radial Distribution Function - 3.0 / weighted by atomic polarizabilities
+RDF035p	Radial Distribution Function - 3.5 / weighted by atomic polarizabilities
+RDF040p	Radial Distribution Function - 4.0 / weighted by atomic polarizabilities
+RDF045p	Radial Distribution Function - 4.5 / weighted by atomic polarizabilities
+RDF050p	Radial Distribution Function - 5.0 / weighted by atomic polarizabilities
+RDF055p	Radial Distribution Function - 5.5 / weighted by atomic polarizabilities
+RDF060p	Radial Distribution Function - 6.0 / weighted by atomic polarizabilities
+RDF065p	Radial Distribution Function - 6.5 / weighted by atomic polarizabilities
+RDF070p	Radial Distribution Function - 7.0 / weighted by atomic polarizabilities
+RDF075p	Radial Distribution Function - 7.5 / weighted by atomic polarizabilities
+RDF080p	Radial Distribution Function - 8.0 / weighted by atomic polarizabilities
+RDF085p	Radial Distribution Function - 8.5 / weighted by atomic polarizabilities
+RDF090p	Radial Distribution Function - 9.0 / weighted by atomic polarizabilities
+RDF095p	Radial Distribution Function - 9.5 / weighted by atomic polarizabilities
+RDF100p	Radial Distribution Function - 10.0 / weighted by atomic polarizabilities
+RDF105p	Radial Distribution Function - 10.5 / weighted by atomic polarizabilities
+RDF110p	Radial Distribution Function - 11.0 / weighted by atomic polarizabilities
+RDF115p	Radial Distribution Function - 11.5 / weighted by atomic polarizabilities
+RDF120p	Radial Distribution Function - 12.0 / weighted by atomic polarizabilities
+RDF125p	Radial Distribution Function - 12.5 / weighted by atomic polarizabilities
+RDF130p	Radial Distribution Function - 13.0 / weighted by atomic polarizabilities
+RDF135p	Radial Distribution Function - 13.5 / weighted by atomic polarizabilities
+RDF140p	Radial Distribution Function - 14.0 / weighted by atomic polarizabilities
+RDF145p	Radial Distribution Function - 14.5 / weighted by atomic polarizabilities
+RDF150p	Radial Distribution Function - 15.0 / weighted by atomic polarizabilities
+RDF155p	Radial Distribution Function - 15.5 / weighted by atomic polarizabilities
+Mor01u	3D-MoRSE - signal 01 / unweighted
+Mor02u	3D-MoRSE - signal 02 / unweighted
+Mor03u	3D-MoRSE - signal 03 / unweighted
+Mor04u	3D-MoRSE - signal 04 / unweighted
+Mor05u	3D-MoRSE - signal 05 / unweighted
+Mor06u	3D-MoRSE - signal 06 / unweighted
+Mor07u	3D-MoRSE - signal 07 / unweighted
+Mor08u	3D-MoRSE - signal 08 / unweighted
+Mor09u	3D-MoRSE - signal 09 / unweighted
+Mor10u	3D-MoRSE - signal 10 / unweighted
+Mor11u	3D-MoRSE - signal 11 / unweighted
+Mor12u	3D-MoRSE - signal 12 / unweighted
+Mor13u	3D-MoRSE - signal 13 / unweighted
+Mor14u	3D-MoRSE - signal 14 / unweighted
+Mor15u	3D-MoRSE - signal 15 / unweighted
+Mor16u	3D-MoRSE - signal 16 / unweighted
+Mor17u	3D-MoRSE - signal 17 / unweighted
+Mor18u	3D-MoRSE - signal 18 / unweighted
+Mor19u	3D-MoRSE - signal 19 / unweighted
+Mor20u	3D-MoRSE - signal 20 / unweighted
+Mor21u	3D-MoRSE - signal 21 / unweighted
+Mor22u	3D-MoRSE - signal 22 / unweighted
+Mor23u	3D-MoRSE - signal 23 / unweighted
+Mor24u	3D-MoRSE - signal 24 / unweighted
+Mor25u	3D-MoRSE - signal 25 / unweighted
+Mor26u	3D-MoRSE - signal 26 / unweighted
+Mor27u	3D-MoRSE - signal 27 / unweighted
+Mor28u	3D-MoRSE - signal 28 / unweighted
+Mor29u	3D-MoRSE - signal 29 / unweighted
+Mor30u	3D-MoRSE - signal 30 / unweighted
+Mor31u	3D-MoRSE - signal 31 / unweighted
+Mor32u	3D-MoRSE - signal 32 / unweighted
+Mor01m	3D-MoRSE - signal 01 / weighted by atomic masses
+Mor02m	3D-MoRSE - signal 02 / weighted by atomic masses
+Mor03m	3D-MoRSE - signal 03 / weighted by atomic masses
+Mor04m	3D-MoRSE - signal 04 / weighted by atomic masses
+Mor05m	3D-MoRSE - signal 05 / weighted by atomic masses
+Mor06m	3D-MoRSE - signal 06 / weighted by atomic masses
+Mor07m	3D-MoRSE - signal 07 / weighted by atomic masses
+Mor08m	3D-MoRSE - signal 08 / weighted by atomic masses
+Mor09m	3D-MoRSE - signal 09 / weighted by atomic masses
+Mor10m	3D-MoRSE - signal 10 / weighted by atomic masses
+Mor11m	3D-MoRSE - signal 11 / weighted by atomic masses
+Mor12m	3D-MoRSE - signal 12 / weighted by atomic masses
+Mor13m	3D-MoRSE - signal 13 / weighted by atomic masses
+Mor14m	3D-MoRSE - signal 14 / weighted by atomic masses
+Mor15m	3D-MoRSE - signal 15 / weighted by atomic masses
+Mor16m	3D-MoRSE - signal 16 / weighted by atomic masses
+Mor17m	3D-MoRSE - signal 17 / weighted by atomic masses
+Mor18m	3D-MoRSE - signal 18 / weighted by atomic masses
+Mor19m	3D-MoRSE - signal 19 / weighted by atomic masses
+Mor20m	3D-MoRSE - signal 20 / weighted by atomic masses
+Mor21m	3D-MoRSE - signal 21 / weighted by atomic masses
+Mor22m	3D-MoRSE - signal 22 / weighted by atomic masses
+Mor23m	3D-MoRSE - signal 23 / weighted by atomic masses
+Mor24m	3D-MoRSE - signal 24 / weighted by atomic masses
+Mor25m	3D-MoRSE - signal 25 / weighted by atomic masses
+Mor26m	3D-MoRSE - signal 26 / weighted by atomic masses
+Mor27m	3D-MoRSE - signal 27 / weighted by atomic masses
+Mor28m	3D-MoRSE - signal 28 / weighted by atomic masses
+Mor29m	3D-MoRSE - signal 29 / weighted by atomic masses
+Mor30m	3D-MoRSE - signal 30 / weighted by atomic masses
+Mor31m	3D-MoRSE - signal 31 / weighted by atomic masses
+Mor32m	3D-MoRSE - signal 32 / weighted by atomic masses
+Mor01v	3D-MoRSE - signal 01 / weighted by atomic van der Waals volumes
+Mor02v	3D-MoRSE - signal 02 / weighted by atomic van der Waals volumes
+Mor03v	3D-MoRSE - signal 03 / weighted by atomic van der Waals volumes
+Mor04v	3D-MoRSE - signal 04 / weighted by atomic van der Waals volumes
+Mor05v	3D-MoRSE - signal 05 / weighted by atomic van der Waals volumes
+Mor06v	3D-MoRSE - signal 06 / weighted by atomic van der Waals volumes
+Mor07v	3D-MoRSE - signal 07 / weighted by atomic van der Waals volumes
+Mor08v	3D-MoRSE - signal 08 / weighted by atomic van der Waals volumes
+Mor09v	3D-MoRSE - signal 09 / weighted by atomic van der Waals volumes
+Mor10v	3D-MoRSE - signal 10 / weighted by atomic van der Waals volumes
+Mor11v	3D-MoRSE - signal 11 / weighted by atomic van der Waals volumes
+Mor12v	3D-MoRSE - signal 12 / weighted by atomic van der Waals volumes
+Mor13v	3D-MoRSE - signal 13 / weighted by atomic van der Waals volumes
+Mor14v	3D-MoRSE - signal 14 / weighted by atomic van der Waals volumes
+Mor15v	3D-MoRSE - signal 15 / weighted by atomic van der Waals volumes
+Mor16v	3D-MoRSE - signal 16 / weighted by atomic van der Waals volumes
+Mor17v	3D-MoRSE - signal 17 / weighted by atomic van der Waals volumes
+Mor18v	3D-MoRSE - signal 18 / weighted by atomic van der Waals volumes
+Mor19v	3D-MoRSE - signal 19 / weighted by atomic van der Waals volumes
+Mor20v	3D-MoRSE - signal 20 / weighted by atomic van der Waals volumes
+Mor21v	3D-MoRSE - signal 21 / weighted by atomic van der Waals volumes
+Mor22v	3D-MoRSE - signal 22 / weighted by atomic van der Waals volumes
+Mor23v	3D-MoRSE - signal 23 / weighted by atomic van der Waals volumes
+Mor24v	3D-MoRSE - signal 24 / weighted by atomic van der Waals volumes
+Mor25v	3D-MoRSE - signal 25 / weighted by atomic van der Waals volumes
+Mor26v	3D-MoRSE - signal 26 / weighted by atomic van der Waals volumes
+Mor27v	3D-MoRSE - signal 27 / weighted by atomic van der Waals volumes
+Mor28v	3D-MoRSE - signal 28 / weighted by atomic van der Waals volumes
+Mor29v	3D-MoRSE - signal 29 / weighted by atomic van der Waals volumes
+Mor30v	3D-MoRSE - signal 30 / weighted by atomic van der Waals volumes
+Mor31v	3D-MoRSE - signal 31 / weighted by atomic van der Waals volumes
+Mor32v	3D-MoRSE - signal 32 / weighted by atomic van der Waals volumes
+Mor01e	3D-MoRSE - signal 01 / weighted by atomic Sanderson electronegativities
+Mor02e	3D-MoRSE - signal 02 / weighted by atomic Sanderson electronegativities
+Mor03e	3D-MoRSE - signal 03 / weighted by atomic Sanderson electronegativities
+Mor04e	3D-MoRSE - signal 04 / weighted by atomic Sanderson electronegativities
+Mor05e	3D-MoRSE - signal 05 / weighted by atomic Sanderson electronegativities
+Mor06e	3D-MoRSE - signal 06 / weighted by atomic Sanderson electronegativities
+Mor07e	3D-MoRSE - signal 07 / weighted by atomic Sanderson electronegativities
+Mor08e	3D-MoRSE - signal 08 / weighted by atomic Sanderson electronegativities
+Mor09e	3D-MoRSE - signal 09 / weighted by atomic Sanderson electronegativities
+Mor10e	3D-MoRSE - signal 10 / weighted by atomic Sanderson electronegativities
+Mor11e	3D-MoRSE - signal 11 / weighted by atomic Sanderson electronegativities
+Mor12e	3D-MoRSE - signal 12 / weighted by atomic Sanderson electronegativities
+Mor13e	3D-MoRSE - signal 13 / weighted by atomic Sanderson electronegativities
+Mor14e	3D-MoRSE - signal 14 / weighted by atomic Sanderson electronegativities
+Mor15e	3D-MoRSE - signal 15 / weighted by atomic Sanderson electronegativities
+Mor16e	3D-MoRSE - signal 16 / weighted by atomic Sanderson electronegativities
+Mor17e	3D-MoRSE - signal 17 / weighted by atomic Sanderson electronegativities
+Mor18e	3D-MoRSE - signal 18 / weighted by atomic Sanderson electronegativities
+Mor19e	3D-MoRSE - signal 19 / weighted by atomic Sanderson electronegativities
+Mor20e	3D-MoRSE - signal 20 / weighted by atomic Sanderson electronegativities
+Mor21e	3D-MoRSE - signal 21 / weighted by atomic Sanderson electronegativities
+Mor22e	3D-MoRSE - signal 22 / weighted by atomic Sanderson electronegativities
+Mor23e	3D-MoRSE - signal 23 / weighted by atomic Sanderson electronegativities
+Mor24e	3D-MoRSE - signal 24 / weighted by atomic Sanderson electronegativities
+Mor25e	3D-MoRSE - signal 25 / weighted by atomic Sanderson electronegativities
+Mor26e	3D-MoRSE - signal 26 / weighted by atomic Sanderson electronegativities
+Mor27e	3D-MoRSE - signal 27 / weighted by atomic Sanderson electronegativities
+Mor28e	3D-MoRSE - signal 28 / weighted by atomic Sanderson electronegativities
+Mor29e	3D-MoRSE - signal 29 / weighted by atomic Sanderson electronegativities
+Mor30e	3D-MoRSE - signal 30 / weighted by atomic Sanderson electronegativities
+Mor31e	3D-MoRSE - signal 31 / weighted by atomic Sanderson electronegativities
+Mor32e	3D-MoRSE - signal 32 / weighted by atomic Sanderson electronegativities
+Mor01p	3D-MoRSE - signal 01 / weighted by atomic polarizabilities
+Mor02p	3D-MoRSE - signal 02 / weighted by atomic polarizabilities
+Mor03p	3D-MoRSE - signal 03 / weighted by atomic polarizabilities
+Mor04p	3D-MoRSE - signal 04 / weighted by atomic polarizabilities
+Mor05p	3D-MoRSE - signal 05 / weighted by atomic polarizabilities
+Mor06p	3D-MoRSE - signal 06 / weighted by atomic polarizabilities
+Mor07p	3D-MoRSE - signal 07 / weighted by atomic polarizabilities
+Mor08p	3D-MoRSE - signal 08 / weighted by atomic polarizabilities
+Mor09p	3D-MoRSE - signal 09 / weighted by atomic polarizabilities
+Mor10p	3D-MoRSE - signal 10 / weighted by atomic polarizabilities
+Mor11p	3D-MoRSE - signal 11 / weighted by atomic polarizabilities
+Mor12p	3D-MoRSE - signal 12 / weighted by atomic polarizabilities
+Mor13p	3D-MoRSE - signal 13 / weighted by atomic polarizabilities
+Mor14p	3D-MoRSE - signal 14 / weighted by atomic polarizabilities
+Mor15p	3D-MoRSE - signal 15 / weighted by atomic polarizabilities
+Mor16p	3D-MoRSE - signal 16 / weighted by atomic polarizabilities
+Mor17p	3D-MoRSE - signal 17 / weighted by atomic polarizabilities
+Mor18p	3D-MoRSE - signal 18 / weighted by atomic polarizabilities
+Mor19p	3D-MoRSE - signal 19 / weighted by atomic polarizabilities
+Mor20p	3D-MoRSE - signal 20 / weighted by atomic polarizabilities
+Mor21p	3D-MoRSE - signal 21 / weighted by atomic polarizabilities
+Mor22p	3D-MoRSE - signal 22 / weighted by atomic polarizabilities
+Mor23p	3D-MoRSE - signal 23 / weighted by atomic polarizabilities
+Mor24p	3D-MoRSE - signal 24 / weighted by atomic polarizabilities
+Mor25p	3D-MoRSE - signal 25 / weighted by atomic polarizabilities
+Mor26p	3D-MoRSE - signal 26 / weighted by atomic polarizabilities
+Mor27p	3D-MoRSE - signal 27 / weighted by atomic polarizabilities
+Mor28p	3D-MoRSE - signal 28 / weighted by atomic polarizabilities
+Mor29p	3D-MoRSE - signal 29 / weighted by atomic polarizabilities
+Mor30p	3D-MoRSE - signal 30 / weighted by atomic polarizabilities
+Mor31p	3D-MoRSE - signal 31 / weighted by atomic polarizabilities
+Mor32p	3D-MoRSE - signal 32 / weighted by atomic polarizabilities
+L1u	1st component size directional WHIM index / unweighted
+L2u	2nd component size directional WHIM index / unweighted
+L3u	3rd component size directional WHIM index / unweighted
+P1u	1st component shape directional WHIM index / unweighted
+P2u	2nd component shape directional WHIM index / unweighted
+G1u	1st component symmetry directional WHIM index / unweighted
+G2u	2st component symmetry directional WHIM index / unweighted
+G3u	3st component symmetry directional WHIM index / unweighted
+E1u	1st component accessibility directional WHIM index / unweighted
+E2u	2nd component accessibility directional WHIM index / unweighted
+E3u	3rd component accessibility directional WHIM index / unweighted
+L1m	1st component size directional WHIM index / weighted by atomic masses
+L2m	2nd component size directional WHIM index / weighted by atomic masses
+L3m	3rd component size directional WHIM index / weighted by atomic masses
+P1m	1st component shape directional WHIM index / weighted by atomic masses
+P2m	2nd component shape directional WHIM index / weighted by atomic masses
+G1m	1st component symmetry directional WHIM index / weighted by atomic masses
+G2m	2st component symmetry directional WHIM index / weighted by atomic masses
+G3m	3st component symmetry directional WHIM index / weighted by atomic masses
+E1m	1st component accessibility directional WHIM index / weighted by atomic masses
+E2m	2nd component accessibility directional WHIM index / weighted by atomic masses
+E3m	3rd component accessibility directional WHIM index / weighted by atomic masses
+L1v	1st component size directional WHIM index / weighted by atomic van der Waals volumes
+L2v	2nd component size directional WHIM index / weighted by atomic van der Waals volumes
+L3v	3rd component size directional WHIM index / weighted by atomic van der Waals volumes
+P1v	1st component shape directional WHIM index / weighted by atomic van der Waals volumes
+P2v	2nd component shape directional WHIM index / weighted by atomic van der Waals volumes
+G1v	1st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
+G2v	2st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
+G3v	3st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
+E1v	1st component accessibility directional WHIM index / weighted by atomic van der Waals volumes
+E2v	2nd component accessibility directional WHIM index / weighted by atomic van der Waals volumes
+E3v	3rd component accessibility directional WHIM index / weighted by atomic van der Waals volumes
+L1e	1st component size directional WHIM index / weighted by atomic Sanderson electronegativities
+L2e	2nd component size directional WHIM index / weighted by atomic Sanderson electronegativities
+L3e	3rd component size directional WHIM index / weighted by atomic Sanderson electronegativities
+P1e	1st component shape directional WHIM index / weighted by atomic Sanderson electronegativities
+P2e	2nd component shape directional WHIM index / weighted by atomic Sanderson electronegativities
+G1e	1st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
+G2e	2st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
+G3e	3st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
+E1e	1st component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
+E2e	2nd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
+E3e	3rd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
+L1p	1st component size directional WHIM index / weighted by atomic polarizabilities
+L2p	2nd component size directional WHIM index / weighted by atomic polarizabilities
+L3p	3rd component size directional WHIM index / weighted by atomic polarizabilities
+P1p	1st component shape directional WHIM index / weighted by atomic polarizabilities
+P2p	2nd component shape directional WHIM index / weighted by atomic polarizabilities
+G1p	1st component symmetry directional WHIM index / weighted by atomic polarizabilities
+G2p	2st component symmetry directional WHIM index / weighted by atomic polarizabilities
+G3p	3st component symmetry directional WHIM index / weighted by atomic polarizabilities
+E1p	1st component accessibility directional WHIM index / weighted by atomic polarizabilities
+E2p	2nd component accessibility directional WHIM index / weighted by atomic polarizabilities
+E3p	3rd component accessibility directional WHIM index / weighted by atomic polarizabilities
+L1s	1st component size directional WHIM index / weighted by atomic electrotopological states
+L2s	2nd component size directional WHIM index / weighted by atomic electrotopological states
+L3s	3rd component size directional WHIM index / weighted by atomic electrotopological states
+P1s	1st component shape directional WHIM index / weighted by atomic electrotopological states
+P2s	2nd component shape directional WHIM index / weighted by atomic electrotopological states
+G1s	1st component symmetry directional WHIM index / weighted by atomic electrotopological states
+G2s	2st component symmetry directional WHIM index / weighted by atomic electrotopological states
+G3s	3st component symmetry directional WHIM index / weighted by atomic electrotopological states
+E1s	1st component accessibility directional WHIM index / weighted by atomic electrotopological states
+E2s	2nd component accessibility directional WHIM index / weighted by atomic electrotopological states
+E3s	3rd component accessibility directional WHIM index / weighted by atomic electrotopological states
+Tu	T total size index / unweighted
+Tm	T total size index / weighted by atomic masses
+Tv	T total size index / weighted by atomic van der Waals volumes
+Te	T total size index / weighted by atomic Sanderson electronegativities
+Tp	T total size index / weighted by atomic polarizabilities
+Ts	T total size index / weighted by atomic electrotopological states
+Au	A total size index / unweighted
+Am	A total size index / weighted by atomic masses
+Av	A total size index / weighted by atomic van der Waals volumes
+Ae	A total size index / weighted by atomic Sanderson electronegativities
+Ap	A total size index / weighted by atomic polarizabilities
+As	A total size index / weighted by atomic electrotopological states
+Gu	G total symmetry index / unweighted
+Gm	G total symmetry index / weighted by atomic masses
+Gs	G total symmetry index / weighted by atomic electrotopological states
+Ku	K global shape index / unweighted
+Km	K global shape index / weighted by atomic masses
+Kv	K global shape index / weighted by atomic van der Waals volumes
+Ke	K global shape index / weighted by atomic Sanderson electronegativities
+Kp	K global shape index / weighted by atomic polarizabilities
+Ks	K global shape index / weighted by atomic electrotopological states
+Du	D total accessibility index / unweighted
+Dm	D total accessibility index / weighted by atomic masses
+Dv	D total accessibility index / weighted by atomic van der Waals volumes
+De	D total accessibility index / weighted by atomic Sanderson electronegativities
+Dp	D total accessibility index / weighted by atomic polarizabilities
+Ds	D total accessibility index / weighted by atomic electrotopological states
+Vu	V total size index / unweighted
+Vm	V total size index / weighted by atomic masses
+Vv	V total size index / weighted by atomic van der Waals volumes
+Ve	V total size index / weighted by atomic Sanderson electronegativities
+Vp	V total size index / weighted by atomic polarizabilities
+Vs	V total size index / weighted by atomic electrotopological states
+ITH	total information content on the leverage equality
+ISH	standardized information content on the leverage equality
+HIC	mean information content on the leverage magnitude
+HGM	geometric mean on the leverage magnitude
+H0u	H autocorrelation of lag 0 / unweighted
+H1u	H autocorrelation of lag 1 / unweighted
+H2u	H autocorrelation of lag 2 / unweighted
+H3u	H autocorrelation of lag 3 / unweighted
+H4u	H autocorrelation of lag 4 / unweighted
+H5u	H autocorrelation of lag 5 / unweighted
+H6u	H autocorrelation of lag 6 / unweighted
+H7u	H autocorrelation of lag 7 / unweighted
+H8u	H autocorrelation of lag 8 / unweighted
+HTu	H total index / unweighted
+HATS0u	leverage-weighted autocorrelation of lag 0 / unweighted
+HATS1u	leverage-weighted autocorrelation of lag 1 / unweighted
+HATS2u	leverage-weighted autocorrelation of lag 2 / unweighted
+HATS3u	leverage-weighted autocorrelation of lag 3 / unweighted
+HATS4u	leverage-weighted autocorrelation of lag 4 / unweighted
+HATS5u	leverage-weighted autocorrelation of lag 5 / unweighted
+HATS6u	leverage-weighted autocorrelation of lag 6 / unweighted
+HATS7u	leverage-weighted autocorrelation of lag 7 / unweighted
+HATS8u	leverage-weighted autocorrelation of lag 8 / unweighted
+HATSu	leverage-weighted total index / unweighted
+H0m	H autocorrelation of lag 0 / weighted by atomic masses
+H1m	H autocorrelation of lag 1 / weighted by atomic masses
+H2m	H autocorrelation of lag 2 / weighted by atomic masses
+H3m	H autocorrelation of lag 3 / weighted by atomic masses
+H4m	H autocorrelation of lag 4 / weighted by atomic masses
+H5m	H autocorrelation of lag 5 / weighted by atomic masses
+H6m	H autocorrelation of lag 6 / weighted by atomic masses
+H7m	H autocorrelation of lag 7 / weighted by atomic masses
+H8m	H autocorrelation of lag 8 / weighted by atomic masses
+HTm	H total index / weighted by atomic masses
+HATS0m	leverage-weighted autocorrelation of lag 0 / weighted by atomic masses
+HATS1m	leverage-weighted autocorrelation of lag 1 / weighted by atomic masses
+HATS2m	leverage-weighted autocorrelation of lag 2 / weighted by atomic masses
+HATS3m	leverage-weighted autocorrelation of lag 3 / weighted by atomic masses
+HATS4m	leverage-weighted autocorrelation of lag 4 / weighted by atomic masses
+HATS5m	leverage-weighted autocorrelation of lag 5 / weighted by atomic masses
+HATS6m	leverage-weighted autocorrelation of lag 6 / weighted by atomic masses
+HATS7m	leverage-weighted autocorrelation of lag 7 / weighted by atomic masses
+HATS8m	leverage-weighted autocorrelation of lag 8 / weighted by atomic masses
+HATSm	leverage-weighted total index / weighted by atomic masses
+H0v	H autocorrelation of lag 0 / weighted by atomic van der Waals volumes
+H1v	H autocorrelation of lag 1 / weighted by atomic van der Waals volumes
+H2v	H autocorrelation of lag 2 / weighted by atomic van der Waals volumes
+H3v	H autocorrelation of lag 3 / weighted by atomic van der Waals volumes
+H4v	H autocorrelation of lag 4 / weighted by atomic van der Waals volumes
+H5v	H autocorrelation of lag 5 / weighted by atomic van der Waals volumes
+H6v	H autocorrelation of lag 6 / weighted by atomic van der Waals volumes
+H7v	H autocorrelation of lag 7 / weighted by atomic van der Waals volumes
+H8v	H autocorrelation of lag 8 / weighted by atomic van der Waals volumes
+HTv	H total index / weighted by atomic van der Waals volumes
+HATS0v	leverage-weighted autocorrelation of lag 0 / weighted by atomic van der Waals volumes
+HATS1v	leverage-weighted autocorrelation of lag 1 / weighted by atomic van der Waals volumes
+HATS2v	leverage-weighted autocorrelation of lag 2 / weighted by atomic van der Waals volumes
+HATS3v	leverage-weighted autocorrelation of lag 3 / weighted by atomic van der Waals volumes
+HATS4v	leverage-weighted autocorrelation of lag 4 / weighted by atomic van der Waals volumes
+HATS5v	leverage-weighted autocorrelation of lag 5 / weighted by atomic van der Waals volumes
+HATS6v	leverage-weighted autocorrelation of lag 6 / weighted by atomic van der Waals volumes
+HATS7v	leverage-weighted autocorrelation of lag 7 / weighted by atomic van der Waals volumes
+HATS8v	leverage-weighted autocorrelation of lag 8 / weighted by atomic van der Waals volumes
+HATSv	leverage-weighted total index / weighted by atomic van der Waals volumes
+H0e	H autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
+H1e	H autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
+H2e	H autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
+H3e	H autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
+H4e	H autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
+H5e	H autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
+H6e	H autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
+H7e	H autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
+H8e	H autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
+HTe	H total index / weighted by atomic Sanderson electronegativities
+HATS0e	leverage-weighted autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
+HATS1e	leverage-weighted autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
+HATS2e	leverage-weighted autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
+HATS3e	leverage-weighted autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
+HATS4e	leverage-weighted autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
+HATS5e	leverage-weighted autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
+HATS6e	leverage-weighted autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
+HATS7e	leverage-weighted autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
+HATS8e	leverage-weighted autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
+HATSe	leverage-weighted total index / weighted by atomic Sanderson electronegativities
+H0p	H autocorrelation of lag 0 / weighted by atomic polarizabilities
+H1p	H autocorrelation of lag 1 / weighted by atomic polarizabilities
+H2p	H autocorrelation of lag 2 / weighted by atomic polarizabilities
+H3p	H autocorrelation of lag 3 / weighted by atomic polarizabilities
+H4p	H autocorrelation of lag 4 / weighted by atomic polarizabilities
+H5p	H autocorrelation of lag 5 / weighted by atomic polarizabilities
+H6p	H autocorrelation of lag 6 / weighted by atomic polarizabilities
+H7p	H autocorrelation of lag 7 / weighted by atomic polarizabilities
+H8p	H autocorrelation of lag 8 / weighted by atomic polarizabilities
+HTp	H total index / weighted by atomic polarizabilities
+HATS0p	leverage-weighted autocorrelation of lag 0 / weighted by atomic polarizabilities
+HATS1p	leverage-weighted autocorrelation of lag 1 / weighted by atomic polarizabilities
+HATS2p	leverage-weighted autocorrelation of lag 2 / weighted by atomic polarizabilities
+HATS3p	leverage-weighted autocorrelation of lag 3 / weighted by atomic polarizabilities
+HATS4p	leverage-weighted autocorrelation of lag 4 / weighted by atomic polarizabilities
+HATS5p	leverage-weighted autocorrelation of lag 5 / weighted by atomic polarizabilities
+HATS6p	leverage-weighted autocorrelation of lag 6 / weighted by atomic polarizabilities
+HATS7p	leverage-weighted autocorrelation of lag 7 / weighted by atomic polarizabilities
+HATS8p	leverage-weighted autocorrelation of lag 8 / weighted by atomic polarizabilities
+HATSp	leverage-weighted total index / weighted by atomic polarizabilities
+RCON	Randic-type R matrix connectivity
+RARS	R matrix average row sum
+REIG	first eigenvalue of the R matrix
+R1u	R autocorrelation of lag 1 / unweighted
+R2u	R autocorrelation of lag 2 / unweighted
+R3u	R autocorrelation of lag 3 / unweighted
+R4u	R autocorrelation of lag 4 / unweighted
+R5u	R autocorrelation of lag 5 / unweighted
+R6u	R autocorrelation of lag 6 / unweighted
+R7u	R autocorrelation of lag 7 / unweighted
+R8u	R autocorrelation of lag 8 / unweighted
+RTu	R total index / unweighted
+R1u+	R maximal autocorrelation of lag 1 / unweighted
+R2u+	R maximal autocorrelation of lag 2 / unweighted
+R3u+	R maximal autocorrelation of lag 3 / unweighted
+R4u+	R maximal autocorrelation of lag 4 / unweighted
+R5u+	R maximal autocorrelation of lag 5 / unweighted
+R6u+	R maximal autocorrelation of lag 6 / unweighted
+R7u+	R maximal autocorrelation of lag 7 / unweighted
+R8u+	R maximal autocorrelation of lag 8 / unweighted
+RTu+	R maximal index / unweighted
+R1m	R autocorrelation of lag 1 / weighted by atomic masses
+R2m	R autocorrelation of lag 2 / weighted by atomic masses
+R3m	R autocorrelation of lag 3 / weighted by atomic masses
+R4m	R autocorrelation of lag 4 / weighted by atomic masses
+R5m	R autocorrelation of lag 5 / weighted by atomic masses
+R6m	R autocorrelation of lag 6 / weighted by atomic masses
+R7m	R autocorrelation of lag 7 / weighted by atomic masses
+R8m	R autocorrelation of lag 8 / weighted by atomic masses
+RTm	R total index / weighted by atomic masses
+R1m+	R maximal autocorrelation of lag 1 / weighted by atomic masses
+R2m+	R maximal autocorrelation of lag 2 / weighted by atomic masses
+R3m+	R maximal autocorrelation of lag 3 / weighted by atomic masses
+R4m+	R maximal autocorrelation of lag 4 / weighted by atomic masses
+R5m+	R maximal autocorrelation of lag 5 / weighted by atomic masses
+R6m+	R maximal autocorrelation of lag 6 / weighted by atomic masses
+R7m+	R maximal autocorrelation of lag 7 / weighted by atomic masses
+R8m+	R maximal autocorrelation of lag 8 / weighted by atomic masses
+RTm+	R maximal index / weighted by atomic masses
+R1v	R autocorrelation of lag 1 / weighted by atomic van der Waals volumes
+R2v	R autocorrelation of lag 2 / weighted by atomic van der Waals volumes
+R3v	R autocorrelation of lag 3 / weighted by atomic van der Waals volumes
+R4v	R autocorrelation of lag 4 / weighted by atomic van der Waals volumes
+R5v	R autocorrelation of lag 5 / weighted by atomic van der Waals volumes
+R6v	R autocorrelation of lag 6 / weighted by atomic van der Waals volumes
+R7v	R autocorrelation of lag 7 / weighted by atomic van der Waals volumes
+R8v	R autocorrelation of lag 8 / weighted by atomic van der Waals volumes
+RTv	R total index / weighted by atomic van der Waals volumes
+R1v+	R maximal autocorrelation of lag 1 / weighted by atomic van der Waals volumes
+R2v+	R maximal autocorrelation of lag 2 / weighted by atomic van der Waals volumes
+R3v+	R maximal autocorrelation of lag 3 / weighted by atomic van der Waals volumes
+R4v+	R maximal autocorrelation of lag 4 / weighted by atomic van der Waals volumes
+R5v+	R maximal autocorrelation of lag 5 / weighted by atomic van der Waals volumes
+R6v+	R maximal autocorrelation of lag 6 / weighted by atomic van der Waals volumes
+R7v+	R maximal autocorrelation of lag 7 / weighted by atomic van der Waals volumes
+R8v+	R maximal autocorrelation of lag 8 / weighted by atomic van der Waals volumes
+RTv+	R maximal index / weighted by atomic van der Waals volumes
+R1e	R autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
+R2e	R autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
+R3e	R autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
+R4e	R autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
+R5e	R autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
+R6e	R autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
+R7e	R autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
+R8e	R autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
+RTe	R total index / weighted by atomic Sanderson electronegativities
+R1e+	R maximal autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
+R2e+	R maximal autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
+R3e+	R maximal autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
+R4e+	R maximal autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
+R5e+	R maximal autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
+R6e+	R maximal autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
+R7e+	R maximal autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
+R8e+	R maximal autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
+RTe+	R maximal index / weighted by atomic Sanderson electronegativities
+R1p	R autocorrelation of lag 1 / weighted by atomic polarizabilities
+R2p	R autocorrelation of lag 2 / weighted by atomic polarizabilities
+R3p	R autocorrelation of lag 3 / weighted by atomic polarizabilities
+R4p	R autocorrelation of lag 4 / weighted by atomic polarizabilities
+R5p	R autocorrelation of lag 5 / weighted by atomic polarizabilities
+R6p	R autocorrelation of lag 6 / weighted by atomic polarizabilities
+R7p	R autocorrelation of lag 7 / weighted by atomic polarizabilities
+R8p	R autocorrelation of lag 8 / weighted by atomic polarizabilities
+RTp	R total index / weighted by atomic polarizabilities
+R1p+	R maximal autocorrelation of lag 1 / weighted by atomic polarizabilities
+R2p+	R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities
+R3p+	R maximal autocorrelation of lag 3 / weighted by atomic polarizabilities
+R4p+	R maximal autocorrelation of lag 4 / weighted by atomic polarizabilities
+R5p+	R maximal autocorrelation of lag 5 / weighted by atomic polarizabilities
+R6p+	R maximal autocorrelation of lag 6 / weighted by atomic polarizabilities
+R7p+	R maximal autocorrelation of lag 7 / weighted by atomic polarizabilities
+R8p+	R maximal autocorrelation of lag 8 / weighted by atomic polarizabilities
+RTp+	R maximal index / weighted by atomic polarizabilities
+nCp	number of terminal primary C(sp3) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
+nCs	number of total secondary C(sp3) Y = H or any heteroatom
+nCt	number of total tertiary C(sp3) Y = H or any heteroatom
+nCq	number of total quaternary C(sp3)
+nCrs	number of ring secondary C(sp3) Y = H or any heteroatom
+nCrt	number of ring tertiary C(sp3) Y = H or any heteroatom
+nCrq	number of ring quaternary C(sp3)
+nCar	number of aromatic C(sp2)
+nCbH	number of unsubstituted benzene C(sp2)
+nCb–	number of substituted benzene C(sp2) Y = carbon or any heteroatom
+nCconj	number of non-aromatic conjugated C(sp2)
+nR=Cp	number of terminal primary C(sp2) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
+nR=Cs	number of aliphatic secondary C(sp2) Y = H or any heteroatom
+nR=Ct	number of aliphatic tertiary C(sp2)
+n=C=	number of allenes groups
+nR#CH/X	number of terminal C(sp) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
+nR#C–	number of non-terminal C(sp) Y = C or any non-terminal heteroatom
+nROCN	number of cyanates (aliphatic)
+nArOCN	number of cyanates (aromatic)
+nRNCO	number of isocyanates (aliphatic)
+nArNCO	number of isocyanates (aromatic)
+nRSCN	number of thiocyanates (aliphatic)
+nArSCN	number of thiocyanates (aromatic)
+nRNCS	number of isothiocyanates (aliphatic)
+nArNCS	number of isothiocyanates (aromatic)
+nRCOOH	number of carboxylic acids (aliphatic)
+nArCOOH	number of carboxylic acids (aromatic)
+nRCOOR	number of esters (aliphatic) Y = Ar or Al (not H)                                  Al = H or aliphatic group linked through C
+nArCOOR	number of esters (aromatic) Y = Al or Ar
+nRCONH2	number of primary amides (aliphatic) Al = H or aliphatic group linked through C
+nArCONH2	number of primary amides (aromatic)
+nRCONHR	number of secondary amides (aliphatic)   Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C
+nArCONHR	number of secondary amides (aromatic) Y = Ar or Al (not H, not C = O)
+nRCONR2	number of tertiary amides (aliphatic)  Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C
+nArCONR2	number of tertiary amides (aromatic) Y = Ar or Al (not H, not C = O)
+nROCON	number of (thio-) carbamates (aliphatic) Y = O or S Al = H or aliphatic group linked through any atom
+nArOCON	number of (thio-) carbamates (aromatic) Y1 = O or S Y2 = H or aliphatic or aromatic group linked through any atom Ar = aromatic group linked through any atom
+nRCOX	number of acyl halogenides (aliphatic)
+nArCOX	number of acyl halogenides (aromatic)
+nRCSOH	number of thioacids (aliphatic)
+nArCSOH	number of thioacids (aromatic)
+nRCSSH	number of dithioacids (aliphatic)
+nArCSSH	number of dithioacids (aromatic)
+nRCOSR	number of thioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C
+nArCOSR	number of thioesters (aromatic)
+nRCSSR	number of dithioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C
+nArCSSR	number of dithioesters (aromatic) Y = Ar or Al (not H)
+nRCHO	number of aldehydes (aliphatic)
+nArCHO	number of aldehydes (aromatic)
+nRCO	number of ketones (aliphatic)
+nArCO	number of ketones (aromatic) Y = Al or Ar
+nCONN	number of urea (-thio) derivatives Y = O or S
+nC=O(OR)2	number of carbonate (-thio) derivatives Y = O or S
+nN=C-N<	number of amidine derivatives Y = C or H
+nC(=N)N2	number of guanidine derivatives
+nRC=N	number of imines (aliphatic)  Y = H,C or N (two-connected) Al = H or aliphatic group linked through C
+nArC=N	number of imines (aromatic) Y = H,C or N (two-connected)
+nRCNO	number of oximes (aliphatic) Y = H, Ar or Al
+nArCNO	number of oximes (aromatic) Y = H, Ar or Al
+nRNH2	number of primary amines (aliphatic) Al = aliphatic group linked through C  (not C = O)
+nArNH2	number of primary amines (aromatic)
+nRNHR	number of secondary amines (aliphatic) Al = aliphatic group linked through C  (not C = O)
+nArNHR	number of secondary amines (aromatic) Y = Ar or Al (not C = O)
+nRNR2	number of tertiary amines (aliphatic) Al = aliphatic group linked through C  (not C = O)
+nArNR2	number of tertiary amines (aromatic) Y = Ar or Al (not C = O)
+nN-N	number of N hydrazines Y = C or H
+nN=N	number of N azo-derivatives Y = C or H
+nRCN	number of nitriles (aliphatic)
+nArCN	number of nitriles (aromatic)
+nN+	number of positive charged N
+nNq	number of quaternary N
+nRNHO	number of hydroxylamines (aliphatic) Y = H, Al or Ar
+nArNHO	number of hydroxylamines (aromatic) Y = H, Al or Ar
+nRNNOx	number of N-nitroso groups (aliphatic) Al = H or aliphatic group linked through C
+nArNNOx	number of N-nitroso groups (aromatic) Y = H, Al or Ar
+nRNO	number of nitroso groups (aliphatic)
+nArNO	number of nitroso groups (aromatic)
+nRNO2	number of nitro groups (aliphatic) Al = H or aliphatic group linked through carbon
+nArNO2	number of nitro groups (aromatic) Al = aromatic group linked through carbon
+nN(CO)2	number of imides (thio-) Y = H or C                 Y1 = O or S
+nC=N-N<	number of hydrazones Y = C or H
+nROH	number of hydroxyl groups Al = aliphatic group linked through any atom
+nArOH	number of aromatic hydroxyls Ar = aromatic group linked through any atom
+nOHp	number of primary alcohols
+nOHs	number of secondary alcohols
+nOHt	number of tertiary alcohols
+nROR	number of ethers (aliphatic) Al = aliphatic group linked through C (not C = O, not C # N)
+nArOR	number of ethers (aromatic) Y = Ar or Al (not C = O, not C # N)
+nROX	number of hypohalogenides (aliphatic)
+nArOX	number of hypohalogenides (aromatic)
+nO(C=O)2	number of anhydrides (thio-) Y = O or S
+nH2O	number of water molecules
+nSH	number of thiols
+nC=S	number of thioketones
+nRSR	number of sulfides
+nRSSR	number of disulfides
+nSO	number of sulfoxides
+nS(=O)2	number of sulfones
+nSOH	number of sulfenic (thio-) acids Y = O or S
+nSOOH	number of sulfinic (thio-/dithio-)acids Y = O or S
+nSO2OH	number of sulfonic (thio-/dithio-) acids Y = O or S
+nSO3OH	number of sulfuric (thio-/dithio-) acids Y = O or S
+nSO2	number of sulfites (thio-/ dithio-) Y = O or S
+nSO3	number of sulfonates (thio- / dithio-) Y = O or S
+nSO4	number of sulfates (thio- / dithio-) Y = O or S
+nSO2N	number of sulfonamides / sulfinamides / sulfenamides (thio- / dithio-)
+nPO3	number of phosphites / thiophosphites Y = O or S
+nPO4	number of phosphates / thiophosphates Y = O or S
+nPR3	number of phosphanes Y = H, C, halogens
+nP(=O)O2R	number of phosphonates / thiophosphonates Y = O or S Y1 = H, C, halogens
+nP(=O)R3/nPR5	number of phosphoranes / thiophosphoranes Y = O or S
+nCH2RX	number of CH2RX
+nCHR2X	number of CHR2X
+nCR3X	number of CR3X
+nR=CHX	number of R=CHX
+nR=CRX	number of R=CRX
+nR#CX	number of R#CX
+nCHRX2	number of CHRX2
+nCR2X2	number of CR2X2
+nR=CX2	number of R=CX2
+nCRX3	number of CRX3
+nArX	number of X on aromatic ring
+nCXr	number of X on ring C(sp3)
+nCXr=	number of X on ring C(sp2)
+nCconjX	number of X on exo-conjugated C
+nAziridines	number of Aziridines
+nOxiranes	number of Oxiranes
+nThiranes	number of Thiranes
+nAzetidines	number of Azetidines
+nOxetanes	number of Oxetanes
+nThioethanes	number of Thioethanes
+nBeta-Lactams	number of Beta-Lactams
+nPyrrolidines	number of Pyrrolidines
+nOxolanes	number of Oxolanes
+nth-Thiophenes	number of tetrahydro-Thiophenes
+nPyrroles	number of Pyrroles
+nPyrazoles	number of Pyrazoles
+nImidazoles	number of Imidazoles
+nFuranes	number of Furanes
+nThiophenes	number of Thiophenes
+nOxazoles	number of Oxazoles
+nIsoxazoles	number of Isoxazoles
+nThiazoles	number of Thiazoles
+nIsothiazoles	number of Isothiazoles
+nTriazoles	number of Triazoles
+nPyridines	number of Pyridines
+nPyridazines	number of Pyridazines
+nPyrimidines	number of Pyrimidines
+nPyrazines	number of Pyrazines
+n135-Triazines	number of 135-Triazines
+n124-Triazines	number of 124-Triazines
+nHDon	number of donor atoms for H-bonds (N and O)
+nHAcc	number of acceptor atoms for H-bonds (N, O, F)
+nHBonds	number of intramolecular H-bonds Y1 = B, N, O, Al, P, S Y2 = N, O, F The geometric distance between H and Y2 must be in the range 1 - 2,7 A.
+C-001	CH3R / CH4
+C-002	CH2R2
+C-003	CHR3
+C-004	CR4
+C-005	CH3X
+C-006	CH2RX
+C-007	CH2X2
+C-008	CHR2X
+C-009	CHRX2
+C-010	CHX3
+C-011	CR3X
+C-012	CR2X2
+C-013	CRX3
+C-014	CX4
+C-015	=CH2
+C-016	=CHR
+C-017	=CR2
+C-018	=CHX
+C-019	=CRX
+C-020	=CX2
+C-021	#CH
+C-022	#CR / R=C=R
+C-023	#CX
+C-024	R--CH--R
+C-025	R--CR--R
+C-026	R--CX--R
+C-027	R--CH--X
+C-028	R--CR--X
+C-029	R--CX--X
+C-030	X--CH--X
+C-031	X--CR--X
+C-032	X--CX--X
+C-033	R--CH..X
+C-034	R--CR..X
+C-035	R--CX..X
+C-036	Al-CH=X
+C-037	Ar-CH=X
+C-038	Al-C(=X)-Al
+C-039	Ar-C(=X)-R
+C-040	R-C(=X)-X / R-C#X / X=C=X
+C-041	X-C(=X)-X
+C-042	X--CH..X
+C-043	X--CR..X
+C-044	X--CX..X
+U-045	undefined
+H-046	Ha attached to C0(sp3) no X attached to next C
+H-047	Ha attached to C1(sp3) / C0(sp2)
+H-048	Ha attached to C2(sp3) / C1(sp2) / C0(sp)
+H-049	Ha attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp)
+H-050	H attached to heteroatom
+H-051	H attached to alpha-Cb
+H-052	Ha attached to C0(sp3) with 1X attached to next C
+H-053	Ha attached to C0(sp3) with 2X attached to next C
+H-054	Ha attached to C0(sp3) with 3X attached to next C
+H-055	Ha attached to C0(sp3) with 4X attached to next C
+O-056	alcohol
+O-057	phenol / enol / carboxyl OH
+O-058	=O
+O-059	Al-O-Al
+O-060	Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X
+O-061	O-- c
+O-062	O- (negatively charged)
+O-063	R-O-O-R
+Se-064	Any-Se-Any
+Se-065	=Se
+N-066	Al-NH2
+N-067	Al2-NH
+N-068	Al3-N
+N-069	Ar-NH2 / X-NH2
+N-070	Ar-NH-Al
+N-071	Ar-NAl2
+N-072	RCO-N< / >N-X=X
+N-073	Ar2NH / Ar3N / Ar2N-Al / R..N..Rd
+N-074	R#N / R=N-
+N-075	R--N--Re / R--N--X
+N-076	Ar-NO2 / R--N(--R)--Of / RO-NO
+N-077	Al-NO2
+N-078	Ar-N=X / X-N=X
+N-079	N+ (positively charged)
+U-080	undefined
+F-081	Fa attached to C1(sp3)
+F-082	Fa attached to C2(sp3)
+F-083	Fa attached to C3(sp3)
+F-084	Fa attached to C1(sp2)
+F-085	Fa attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
+Cl-086	Cla attached to C1(sp3)
+Cl-087	Cla attached to C2(sp3)
+Cl-088	Cla attached to C3(sp3)
+Cl-089	Cla attached to C1(sp2)
+Cl-090	Cla attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
+Br-091	Bra attached to C1(sp3)
+Br-092	Bra attached to C2(sp3)
+Br-093	Bra attached to C3(sp3)
+Br-094	Bra attached to C1(sp2)
+Br-095	Bra attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
+I-096	Ia attached to C1(sp3)
+I-097	Ia attached to C2(sp3)
+I-098	Ia attached to C3(sp3)
+I-099	Ia attached to C1(sp2)
+I-100	Ia attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
+F-101	fluoride ion
+Cl-102	chloride ion
+Br-103	bromide ion
+I-104	iodide ion
+U-105	undefined
+S-106	R-SH
+S-107	R2S / RS-SR
+S-108	R=S
+S-109	R-SO-R
+S-110	R-SO2-R
+Si-111	>Si<
+B-112	>B- as in boranes
+U-113	undefined
+U-114	undefined
+P-115	P ylids
+P-116	R3-P=X
+P-117	X3-P=X (phosphate)
+P-118	PX3 (phosphite)
+P-119	PR3 (phosphine)
+P-120	C-P(X)2=X (phosphonate)
+qpmax	maximum positive charge
+qnmax	maximum negative charge
+Qpos	total positive charge
+Qneg	total negative charge
+Qtot	total absolute charge (electronic charge index - ECI)
+Qmean	mean absolute charge (charge polarization)
+Q2	total squared charge
+RPCG	relative positive charge
+RNCG	relative negative charge
+SPP	submolecular polarity parameter
+TE1	topological electronic descriptor
+TE2	topological electronic descriptor (bond resctricted)
+PCWTe	partial charge weighted topological electronic descriptor
+LDI	local dipole index
+Ui	unsaturation index
+Hy	hydrophilic factor
+AMR	molar refractivity
+TPSA(NO)	topological polar surface area using N, O polar contributions
+TPSA(tot)	topological polar surface area using N, O, S, P polar contributions
+MLogP	Moriguchi octanol-water partition coefficient
+MLOGP2	Squared Moriguchi octanol-water partition coeff. (logP^2)
+ALOGP	Ghose-Crippen octanol-water partition coeff. (logP)
+ALOGP2	Squared Ghose-Crippen octanol-water partition coeff. (logP^2)
+LAI	Lipinski alert index
+GVWAI-80	Ghose-Viswanadhan-Wendoloski drug-like index at 80%
+GVWAI-50	Ghose-Viswanadhan-Wendoloski drug-like index at 50%
+Inflammat-80	Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80%
+Inflammat-50	Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50%
+Depressant-80	Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80%
+Depressant-50	Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50%
+Psychotic-80	Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80%
+Psychotic-50	Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50%
+Hypertens-80	Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80%
+Hypertens-50	Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50%
+Hypnotic-80	Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80%
+Hypnotic-50	Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50%
+Neoplastic-80	Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80%
+Neoplastic-50	Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50%
+Infective-80	Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80%
+Infective-50	Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50% 
+BLTF96	Verhaar model of Fish base-line toxicity for Fish (96h) from MLOGP (mmol/l)
+BLTD48	Verhaar model of Daphnia base-line toxicity  for Daphnia (48h) from MLOGP (mmol/l)
+BLTA96	Verhaar model of Algae base-line toxicity for Algae (96h) from MLOGP (mmol/l)
+B01[C-C]	presence/absence of C-C at topological distance 1
+B01[C-N]	presence/absence of C-N at topological distance 1
+B01[C-O]	presence/absence of C-O at topological distance 1
+B01[C-S]	presence/absence of C-S at topological distance 1
+B01[C-P]	presence/absence of C-P at topological distance 1
+B01[C-F]	presence/absence of C-F at topological distance 1
+B01[C-Cl]	presence/absence of C-Cl at topological distance 1
+B01[C-Br]	presence/absence of C-Br at topological distance 1
+B01[C-I]	presence/absence of C-I at topological distance 1
+B01[C-B]	presence/absence of C-B at topological distance 1
+B01[C-Si]	presence/absence of C-Si at topological distance 1
+B01[C-X]	presence/absence of C-X at topological distance 1
+B01[N-N]	presence/absence of N-N at topological distance 1
+B01[N-O]	presence/absence of N-O at topological distance 1
+.........	..........................................................
+B10[Si-X]	presence/absence of Si-X at topological distance 10
+B10[X-X]	presence/absence of X-X at topological distance 10
+F01[C-C]	frequency of C-C at topological distance 1
+F01[C-N]	frequency of C-N at topological distance 1
+F01[C-O]	frequency of C-O at topological distance 1
+F01[C-S]	frequency of C-S at topological distance 1
+F01[C-P]	frequency of C-P at topological distance 1
+F01[C-F]	frequency of C-F at topological distance 1
+F01[C-Cl]	frequency of C-Cl at topological distance 1
+F01[C-Br]	frequency of C-Br at topological distance 1
+F01[C-I]	frequency of C-I at topological distance 1
+F01[C-B]	frequency of C-B at topological distance 1
+F01[C-Si]	frequency of C-Si at topological distance 1
+F01[C-X]	frequency of C-X at topological distance 1
+F01[N-N]	frequency of N-N at topological distance 1
+F01[N-O]	frequency of N-O at topological distance 1
+.........	..........................................................
+F10[Si-X]	frequency of Si-X at topological distance 10
+F10[X-X]	frequency of X-X at topological distance 10
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/XRAY/spacegroups.dat	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,4926 @@
+P 1	1
+(X,Y,Z)
+
+P 1-	2
+(X,Y,Z)
+(-X,-Y,-Z)
+
+P -1	2
+(X,Y,Z)
+(-X,-Y,-Z)
+
+P 2	2
+(X,Y,Z)
+(-X,Y,-Z)
+
+P 1 21 1	2
+(X,Y,Z)
+(-X,Y+1/2,-Z)
+
+P 21	2
+(X,Y,Z)
+(-X,Y+1/2,-Z)
+
+C 1 2 1	4
+(X,Y,Z)
+(-X,Y,-Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2+Y,-Z)
+
+C 2	4
+(X,Y,Z)
+(-X,Y,-Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2+Y,-Z)
+
+P M	2
+(X,Y,Z)
+(X,-Y,Z)
+
+P C	2
+(X,Y,Z)
+(X,-Y,1/2+Z)
+
+C M	4
+(X,Y,Z)
+(X,-Y,Z)
+(1/2+X,1/2+Y,Z)
+(1/2+X,1/2-Y,Z)
+
+C C	4
+(X,Y,Z)
+(X,-Y,1/2+Z)
+(1/2+X,1/2+Y,Z)
+(1/2+X,1/2-Y,1/2+Z)
+
+P 2/M	4
+(X,Y,Z)
+(X,-Y,Z)
+(-X,Y,-Z)
+(-X,-Y,-Z)
+
+P 21/M	4
+(X,Y,Z)
+(-X,1/2+Y,-Z)
+(-X,-Y,-Z)
+(X,1/2-Y,Z)
+
+C 2/M	8
+(X,Y,Z)
+(X,-Y,Z)
+(-X,Y,-Z)
+(-X,-Y,-Z)
+(1/2+X,1/2+Y,Z)
+(1/2+X,1/2-Y,Z)
+(1/2-X,1/2+Y,-Z)
+(1/2-X,1/2-Y,-Z)
+
+P 2/C	4
+(X,Y,Z)
+(-X,Y,1/2-Z)
+(-X,-Y,-Z)
+(X,-Y,1/2+Z)
+
+P 21/C	4
+(X,Y,Z)
+(-X,-Y,-Z)
+(-X,1/2+Y,1/2-Z)
+(X,1/2-Y,1/2+Z)
+
+C 2/C	8
+(X,Y,Z)
+(-X,Y,1/2-Z)
+(-X,-Y,-Z)
+(X,-Y,1/2+Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2+Y,1/2-Z)
+(1/2-X,1/2-Y,-Z)
+(1/2+X,1/2-Y,1/2+Z)
+
+P 2 2 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(-X,Y,-Z)
+(X,-Y,-Z)
+
+P 2 2 21	4
+(X,Y,Z)
+(-X,-Y,1/2+Z)
+(-X,Y,1/2-Z)
+(X,-Y,-Z)
+
+P 21 21 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(1/2-X,1/2+Y,-Z)
+(1/2+X,1/2-Y,-Z)
+
+P 21 21 21	4
+(X,Y,Z)
+(1/2-X,-Y,1/2+Z)
+(-X,1/2+Y,1/2-Z)
+(1/2+X,1/2-Y,-Z)
+
+C 2 2 21	8
+(X,Y,Z)
+(-X,-Y,1/2+Z)
+(-X,Y,1/2-Z)
+(X,-Y,-Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2-Y,1/2+Z)
+(1/2-X,1/2+Y,1/2-Z)
+(1/2+X,1/2-Y,-Z)
+
+C 2 2 2	8
+(X,Y,Z)
+(-X,-Y,Z)
+(-X,Y,-Z)
+(X,-Y,-Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2-Y,Z)
+(1/2-X,1/2+Y,-Z)
+(1/2+X,1/2-Y,-Z)
+
+F 2 2 2	16
+(X,Y,Z)
+(-X,-Y,Z)
+(-X,Y,-Z)
+(X,-Y,-Z)
+(X,1/2+Y,1/2+Z)
+(-X,1/2-Y,1/2+Z)
+(-X,1/2+Y,1/2-Z)
+(X,1/2-Y,1/2-Z)
+(1/2+X,Y,1/2+Z)
+(1/2-X,-Y,1/2+Z)
+(1/2-X,Y,1/2-Z)
+(1/2+X,-Y,1/2-Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2-Y,Z)
+(1/2-X,1/2+Y,-Z)
+(1/2+X,1/2-Y,-Z)
+
+I 2 2 2	8
+(X,Y,Z)
+(-X,-Y,Z)
+(X,-Y,-Z)
+(-X,Y,-Z)
+(X+1/2,Y+1/2,Z+1/2)
+(-X+1/2,-Y+1/2,Z+1/2)
+(X+1/2,-Y+1/2,-Z+1/2)
+(-X+1/2,Y+1/2,-Z+1/2)
+
+I 21 21 21	8
+(X,Y,Z)
+(1/2-X,-Y,1/2+Z)
+(-X,1/2+Y,1/2-Z)
+(1/2+X,1/2-Y,-Z)
+(1/2+X,1/2+Y,1/2+Z)
+(-X,1/2-Y,Z)
+(1/2-X,Y,-Z)
+(X,-Y,1/2-Z)
+
+P M M 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(X,-Y,Z)
+(-X,Y,Z)
+
+P M C 21	4
+(X,Y,Z)
+(-X,-Y,1/2+Z)
+(X,-Y,1/2+Z)
+(-X,Y,Z)
+
+P C C 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(X,-Y,1/2+Z)
+(-X,Y,1/2+Z)
+
+P M A 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(1/2+X,-Y,Z)
+(1/2-X,Y,Z)
+
+P C A 21	4
+(X,Y,Z)
+(-X,-Y,1/2+Z)
+(1/2+X,-Y,Z)
+(1/2-X,Y,1/2+Z)
+
+P N C 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(X,1/2-Y,1/2+Z)
+(-X,1/2+Y,1/2+Z)
+
+P M N 21	4
+(X,Y,Z)
+(1/2-X,-Y,1/2+Z)
+(1/2+X,-Y,1/2+Z)
+(-X,Y,Z)
+
+P B A 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(1/2+X,1/2-Y,Z)
+(1/2-X,1/2+Y,Z)
+
+P N A 21	4
+(X,Y,Z)
+(-X,-Y,1/2+Z)
+(1/2+X,1/2-Y,Z)
+(1/2-X,1/2+Y,1/2+Z)
+
+P N N 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(1/2+X,1/2-Y,1/2+Z)
+(1/2-X,1/2+Y,1/2+Z)
+
+C M M 2	8
+(X,Y,Z)
+(-X,-Y,Z)
+(X,-Y,Z)
+(-X,Y,Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2-Y,Z)
+(1/2+X,1/2-Y,Z)
+(1/2-X,1/2+Y,Z)
+
+C M C 21	8
+(X,Y,Z)
+(-X,-Y,1/2+Z)
+(X,-Y,1/2+Z)
+(-X,Y,Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2-Y,1/2+Z)
+(1/2+X,1/2-Y,1/2+Z)
+(1/2-X,1/2+Y,Z)
+
+C C C 2	8
+(X,Y,Z)
+(-X,-Y,Z)
+(X,-Y,1/2+Z)
+(-X,Y,1/2+Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2-Y,Z)
+(1/2+X,1/2-Y,1/2+Z)
+(1/2-X,1/2+Y,1/2+Z)
+
+A M M 2	8
+(X,Y,Z)
+(-X,-Y,Z)
+(X,-Y,Z)
+(-X,Y,Z)
+(X,1/2+Y,1/2+Z)
+(-X,1/2-Y,1/2+Z)
+(X,1/2-Y,1/2+Z)
+(-X,1/2+Y,1/2+Z)
+
+A B M 2	8
+(X,Y,Z)
+(-X,-Y,Z)
+(X,1/2-Y,Z)
+(-X,1/2+Y,Z)
+(X,1/2+Y,1/2+Z)
+(-X,1/2-Y,1/2+Z)
+(X,-Y,1/2+Z)
+(-X,Y,1/2+Z)
+
+A M A 2	8
+(X,Y,Z)
+(-X,-Y,Z)
+(1/2+X,-Y,Z)
+(1/2-X,Y,Z)
+(X,1/2+Y,1/2+Z)
+(-X,1/2-Y,1/2+Z)
+(1/2+X,1/2-Y,1/2+Z)
+(1/2-X,1/2+Y,1/2+Z)
+
+A B A 2	8
+(X,Y,Z)
+(-X,-Y,Z)
+(1/2+X,1/2-Y,Z)
+(1/2-X,1/2+Y,Z)
+(X,1/2+Y,1/2+Z)
+(-X,1/2-Y,1/2+Z)
+(1/2+X,-Y,1/2+Z)
+(1/2-X,Y,1/2+Z)
+
+F M M 2	16
+(X,Y,Z)
+(-X,-Y,Z)
+(X,-Y,Z)
+(-X,Y,Z)
+(X,1/2+Y,1/2+Z)
+(-X,1/2-Y,1/2+Z)
+(X,1/2-Y,1/2+Z)
+(-X,1/2+Y,1/2+Z)
+(1/2+X,Y,1/2+Z)
+(1/2-X,-Y,1/2+Z)
+(1/2+X,-Y,1/2+Z)
+(1/2-X,Y,1/2+Z)
+(1/2+X,1/2+Y,Z)
+(1/2-X,1/2-Y,Z)
+(1/2+X,1/2-Y,Z)
+(1/2-X,1/2+Y,Z)
+
+F D D 2	16
+(X,Y,Z)
+(-X,-Y,Z)
+(1/4+X,1/4-Y,1/4+Z)
+(1/4-X,1/4+Y,1/4+Z)
+(X,1/2+Y,1/2+Z)
+(-X,1/2-Y,1/2+Z)
+(1/4+X,3/4-Y,3/4+Z)
+(1/4-X,3/4+Y,3/4+Z)
+(1/2+X,Y,1/2+Z)
+(1/2-X,-Y,1/2+Z)
+(3/4+X,1/4-Y,3/4+Z)
+(3/4-X,1/4+Y,3/4+Z)
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+(1/2+Z,-X,Y)
+(1/2-Y,1/2-Z,1/2-X)
+(1/2+Y,-Z,X)
+(-Y,Z,1/2+X)
+(Y,1/2+Z,-X)
+(3/4-Y,1/4-X,1/4+Z)
+(3/4+Y,3/4+X,3/4+Z)
+(1/4-Y,1/4+X,3/4-Z)
+(1/4+Y,3/4-X,1/4-Z)
+(3/4-X,1/4-Z,1/4+Y)
+(1/4+X,3/4-Z,1/4-Y)
+(3/4+X,3/4+Z,3/4+Y)
+(1/4-X,1/4+Z,3/4-Y)
+(3/4-Z,1/4-Y,1/4+X)
+(1/4-Z,1/4+Y,3/4-X)
+(1/4+Z,3/4-Y,1/4-X)
+(3/4+Z,3/4+Y,3/4+X)
+
+B 2	4
+(X,Y,Z)
+(-X,-Y,Z)
+(1/2+X,+Y,1/2+Z)
+(1/2-X,-Y,1/2+Z)
+
+P 1 1 21	2
+(X,Y,Z)
+(-X,-Y,1/2+Z)
+
+P 2 21 21	4
+(X,Y,Z)
+(X,-Y,-Z)
+(-X,1/2+Y,1/2-Z)
+(-X,1/2-Y,1/2+Z)
+
+P 21 2 21	4
+(X,Y,Z)
+(-X,Y,-Z)
+(1/2+X,-Y,1/2-Z)
+(1/2-X,-Y,1/2+Z)
+
+I 1 2 1	4
+(X,Y,Z)
+(-X,Y,-Z)
+(1/2+X,1/2+Y,1/2+Z)
+(1/2-X,1/2+Y,1/2-Z)
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/atomtyping/AMBERTypes.dat	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,61 @@
+CT	6	4	*	*	*						*
+C	6	3	*	*	*						(XA1)
+CN	6	3	*	*	[RG5,RG6,AR1.AR2.AR3]	(C3,C3,N3(H))
+CB	6	3	*	*	[RG5,RG6,AR1.AR2.AR3]	*
+CR	6	3	*	*	[RG5,AR1.AR2.AR3]		(N3,N3)
+CR	6	3	*	*	[RG5,AR1.AR2.AR3]		(N2,N3(H))
+CK	6	3	*	*	[RG5,AR1.AR2.AR3]		(N2,N3)
+CC	6	3	0	*	[RG5,AR1.AR2.AR3]		(C3,N3(C3,H))
+CC	6	3	0	*	[RG5,AR1.AR2.AR3]		(C3,N2(C3))
+CW	6	3	*	*	[RG5,AR1.AR2.AR3]		(C3,N3(H))
+CV	6	3	*	*	[RG5,AR1.AR2.AR3]		(C3,N2)
+C*	6	3	*	*	[RG5,AR1.AR2.AR3]		(C3,C3)
+CQ	6	3	*	*	[RG6,AR1.AR2.AR3]		(N2,N2)
+CM	6	3	*	*	[RG6,AR1.AR2.AR3]		(C3,C3(N2(C3(N3(C3)))))
+CM	6	3	*	*	[RG6,AR1.AR2.AR3]		(C3,C3(N3(C3(N3(C3)))))
+CM	6	3	*	*	[RG6,AR1.AR2.AR3]		(C3,N3(C3(N2(C3(C3)))))
+CM	6	3	*	*	[RG6,AR1.AR2.AR3]		(N3,C3(C3(N3(C3(N3)))))
+CA	6	3	*	*	[AR1.AR2.AR3]			*
+CD	6	3	*	*	*						(C3,C3)
+CM	6	3	*	*	*						*
+CZ	6	2	*	*	*						*
+H	1	1	*	*	*						(N)
+HS	1	1	*	*	*						(S)
+HP	1	1	*	*	*						(C(N4))
+HW	1	1	*	*	*						(O(H1))
+HO	1	1	*	*	*						(O)
+H1	1	1	*	1	*						(C4)
+H2	1	1	*	2	*						(C4)
+H3	1	1	*	3	*						(C4)
+HC	1	1	*	*	*						(C4)
+H4	1	1	*	1	*						(XX[AR1.AR2.AR3])
+H5	1	1	*	2	*						(XX[AR1.AR2.AR3])
+HA	1	1	*	*	*						(XX[AR1.AR2.AR3])
+F	9	1	*	*	*						*
+Cl	17	1	*	*	*						*
+Br	35	1	*	*	*						*
+I	53	1	*	*	*						*
+N1	7	1	*	*	*						*
+NB	7	2	*	*	[RG5,AR1.AR2.AR3]		*
+NC	7	2	*	*	[RG6,AR1.AR2.AR3]		*
+N2	7	-1	*	*	*						(C3(N3,N3))
+NO	7	-1	*	*	*						(O1,O1)
+NA	7	3	1	*	[RG5.RG6,AR1.AR2.AR3]	*
+N2	7	3	*	*	[NR]					(XX[AR1.AR2.AR3])
+N*	7	3	*	*	[AR1.AR2.AR3]			*
+N	7	3	*	*	*						(C3(XA1))
+NT	7	3	*	*	*						*
+N3	7	4	*	*	*						*
+O2	8	1	*	*	*						(C(O1))
+O2	8	1	*	*	*						(P)
+O	8	1	*	*	*						(C)
+O	8	1	*	*	*						(S)
+OH	8	2	1	*	*						*
+OW	8	2	2	*	*						*
+OS	8	2	*	*	*						*
+SH	16	2	1	*	*						*	
+SH	16	2	2	*	*						*
+S	16	2	*	*	*						*
+SO	16	4	*	*	*						*
+LP	0	-1	*	*	*						*
+DU	-1	-1	*	*	*						*
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/atomtyping/GAFFTypes.dat	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,208 @@
+cx    6   4   *   *   [RG3]       *
+cy    6		4   *   *   [RG4]       *    
+c3    6   4   *		*		*						*
+c     6   3   *   *   [2DL]   		(XA1)	
+c     6   3   *   *   [1DB,0DL]  	(XA1)	
+c     6   3   *   *   [3sb]   		(XA1)
+cz    6   3   *   *   *           (N3,N3,N3) 
+cp    6   3   *   *   [AR1,1RG6]  (XX[AR1],XX[AR1],XX[AR1]) 
+ca    6   3   *   *   [AR1]    		*
+cc    6   3   *   *   [sb,db,AR2]       (C3(C3))	
+cc    6   3   *   *   [sb,db,AR2]       (C3(C2))	
+cc    6   3   *   *   [sb,db,AR2]       (C3(XB2))	
+cc    6   3   *   *   [sb,db,AR2]       (XB2(XB2))	 
+cc    6   3   *   *   [sb,db,AR2]       (XB2(C2))	
+cc    6   3   *   *   [sb,db,AR2]       (XB2(C3))	
+cc    6   3   *   *   [sb,db,AR2]       (C3[sb'])	
+cc    6   3   *   *   [sb,db,AR2]       (XB2[sb'])	
+cc    6   3   *   *   [sb,db,AR2]       (XD3[sb',db])	
+cc    6   3   *   *   [sb,db,AR2]       (XD4[sb',db])	
+cc    6   3   *   *   [sb,db,AR3]       (C3(C3))	
+cc    6   3   *   *   [sb,db,AR3]       (C3(C2))	
+cc    6   3   *   *   [sb,db,AR3]       (C3(XB2))	
+cc   	6   3   *   *   [sb,db,AR3]       (XB2(XB2)) 	
+cc    6   3   *   *   [sb,db,AR3]       (XB2(C2))	
+cc    6   3   *   *   [sb,db,AR3]       (XB2(C3))	
+cc    6   3   *   *   [sb,db,AR3]       (C3[sb'])	
+cc    6   3   *   *   [sb,db,AR3]       (XB2[sb'])	
+cc    6   3   *   *   [sb,db,AR3]       (XD3[sb',db])	
+cc    6   3   *   *   [sb,db,AR3]       (XD4[sb',db])	
+ce    6   3   *   *   [sb,db]          (C3[SB'])	
+ce    6   3   *   *   [sb,db]          (C2[SB'])	
+ce    6   3   *   *   [sb,db]          (XB2[SB'])	
+ce    6   3   *   *   [sb,db]          (XD3[SB',db])	
+ce    6   3   *   *   [sb,db]          (XD4[SB',db])	
+cu    6   3   *   *   [RG3]       *
+cv    6   3   *   *   [RG4]       *
+c2    6   3   *		*		*						*
+cg    6   2   *   *   [sb,tb]          (C2[SB'])	
+cg    6   2   *   *   [sb,tb]          (C3[SB'])	
+cg    6   2   *   *   [sb,tb]          (N1[SB'])	
+cg    6   2   *   *   [sb,tb]          (XB2[SB'])	
+c1    6   2   *		*		*						*
+c1    6   1   *		*		*						*
+hn    1   1   *   *   *       		(N)
+ho    1   1   *   *   *       		(O)
+hs    1   1   *   *   *       		(S)
+hp    1   1   *   *   *       		(P)
+hx    1   1   *   *   *       		(C(N4))
+hw    1   1   *   *   *       		(O(H1))
+h3    1   1   *		3   *       		(C4)
+h2    1   1   *   2   *       		(C4)
+h1    1   1   *   1   *       		(C4)
+hc    1   1   *   *   *       		(C4)
+h5    1   1   *   2   *       		(C3)
+h4    1   1   *   1   *       		(C3)
+ha    1   1   *		*		*						*
+f     9  -1		*		*		*						*
+cl    17 -1		*		*		*						*
+br    35 -1		*		*		*						*
+i     53 -1		*		*		*						*
+pc    15  2   *   *   [sb,db,AR2]       (C3(C3))	
+pc    15  2   *   *   [sb,db,AR2]       (C3(C2))	
+pc    15  2   *   *   [sb,db,AR2]       (C3(XB2))	
+pc    15  2   *   *   [sb,db,AR2]       (XB2(C3))	
+pc    15  2   *   *   [sb,db,AR2]       (XB2(C2))	
+pc    15  2   *   *   [sb,db,AR2]       (XB2(XB2))	
+pc    15  2   *   *   [sb,db,AR2]       (C3[sb'])	
+pc    15  2   *   *   [sb,db,AR2]       (C2[sb'])	
+pc    15  2   *   *   [sb,db,AR2]       (XB2[sb'])	
+pc    15  2   *   *   [sb,db,AR2]       (XD3[sb',db])	
+pc    15  2   *   *   [sb,db,AR2]       (XD4[sb',db])	
+pc    15  2   *   *   [sb,db,AR3]       (C3(C3))	
+pc    15  2   *   *   [sb,db,AR3]       (C3(C2))	
+pc    15  2   *   *   [sb,db,AR3]       (C3(XB2))	
+pc    15  2   *   *   [sb,db,AR3]       (XB2(C3))	
+pc    15  2   *   *   [sb,db,AR3]       (XB2(C2))	
+pc    15  2   *   *   [sb,db,AR3]       (XB2(XB2))
+pc   	15  2   *   *   [sb,db,AR3]       (C3[sb'])	
+pc    15  2   *   *   [sb,db,AR3]       (C2[sb'])	
+pc    15  2   *   *   [sb,db,AR3]       (XB2[sb'])	
+pc    15  2   *   *   [sb,db,AR3]       (XD3[sb',db])	
+pc    15  2   *   *   [sb,db,AR3]       (XD4[sb',db])	
+pb    15  2   *   *   [AR1]        *
+pe    15  2   *   *   [sb,db]          (C3[sb'])	
+pe    15  2   *   *   [sb,db]          (C2[SB'])	
+pe    15  2   *   *   [sb,db]          (XA1[SB'])	
+pe    15  2   *   *   [sb,db]          (XB2[SB'])	
+pe    15  2   *   *   [sb,db]          (XD3[SB',DB])	
+pe    15  2   *   *   [sb,db]          (XD4[SB',DB])	
+p2    15  2   *		*		*						*
+p2    15  1   *		*		*						*
+px    15  3   *   *   [db]    		(XB2[sb'])      
+px    15  3   *   *   [db]    		(C3[sb'])      
+px    15  3   *   *   [db]    		(XD3[sb',db])      
+px    15  3   *   *   [db]    		(XD4[sb',db])      
+p4    15  3   *   *   [db]    		(XA1)    
+p3    15  3   *		*		*						*
+py    15  4   *   *   [db]    		(XB2[sb'])      
+py    15  4   *   *   [db]    		(C3[sb'])     
+py    15  4   *   *   [db]    		(XD3[sb',db])     
+py    15  4   *   *   [db]    		(XD4[sb',db])     
+p5    15  4   *		*		*						*
+p5    15  5   *		*		*						*
+p5    15  6   *		*		*						*
+n     7   3   *   *   *       		(C3(XA1)) 
+n4    7   4   *		*		*						*
+no    7   3   *   *   *       		(O1,O1)
+na    7   3   *   *   [AR1.AR2.AR3]    *
+nh    7   3   *   *   *       		(XX[AR1.AR2.AR3]) 
+nh    7   3   *   *   *       		(C3[DB]) 	
+nh    7   3   *   *   *       		(N2[DB]) 
+nh    7   3   *   *   *       		(P2[DB]) 
+n3    7   3   *		*		*						*
+nb    7   2   *   *   [AR1]       *
+nc    7   2   *   *   [sb,db,AR2]       (C3(C3))	
+nc    7   2   *   *   [sb,db,AR2]       (C3(C2))	
+nc    7   2   *   *   [sb,db,AR2]       (C3(XB2))	
+nc    7   2   *   *   [sb,db,AR2]       (XB2(C3))	
+nc    7   2   *   *   [sb,db,AR2]       (XB2(C2))	
+nc    7   2   *   *   [sb,db,AR2]       (XB2(XB2))	
+nc    7   2   *   *   [sb,db,AR2]       (C3[sb'])	
+nc    7   2   *   *   [sb,db,AR2]       (XB2[sb'])	
+nc    7   2   *   *   [sb,db,AR2]       (XD3[sb',db])	
+nc    7   2   *   *   [sb,db,AR2]       (XD4[sb',db])	
+nc    7   2   *   *   [sb,db,AR3]       (C3(C3))	
+nc    7   2   *   *   [sb,db,AR3]       (C3(C2))	
+nc    7   2   *   *   [sb,db,AR3]       (C3(XB2))	
+nc    7   2   *   *   [sb,db,AR3]       (XB2(C3))	
+nc    7   2   *   *   [sb,db,AR3]       (XB2(C2))	
+nc    7   2   *   *   [sb,db,AR3]       (XB2(XB2))	
+nc    7   2   *   *   [sb,db,AR3]       (C3[sb'])	
+nc    7   2   *   *   [sb,db,AR3]       (XB2[sb'])	
+nc    7   2   *   *   [sb,db,AR3]       (XD3[sb',db])
+nc    7   2   *   *   [sb,db,AR3]       (XD4[sb',db])	
+ne    7   2   *   *   [sb,db]          (C2[SB'])
+ne    7   2   *   *   [sb,db]          (C3[SB'])
+ne    7   2   *   *   [sb,db]          (XA1[SB'])
+ne    7   2   *   *   [sb,db]          (XB2[SB'])
+ne    7   2   *   *   [sb,db]          (XD3[SB',db])
+ne    7   2   *   *   [sb,db]          (XD4[SB',db])
+n1    7   2   *   *   [2db]             *
+n1    7   2   *   *   [tb,sb]           *
+n2    7   2   *		*		*									*
+n1    7   1   *		*		*									*
+o     8   1   *		*		*									*
+oh    8   2   1   *		*									*
+oh    8   2   2   *		*									*
+oh    8   3   1   *		*									*
+oh    8   3   2   *		*									*
+oh    8   3   3   *		*									*
+os    8   2   *		*		*									*
+os    8   3   *		*		*									*
+os    8  -1		*		*		*									*
+s     16  1   *		*		*									*
+s2    16  2   *   *   [DB]              * 
+s2    16  2   *   *   [TB]              * 
+sh    16  2   1   *		*									*
+sh    16  2   2   *		*									*
+ss   	16  2   *		*		*									*
+sx    16  3   *   *   [db]    		(XB2[sb'])  	
+sx    16  3   *   *   [db]    		(C3[sb'])      
+sx    16  3   *   *   [db]    		(XD3[sb',db])     
+sx    16  3   *   *   [db]    		(XD4[sb',db])      
+s4    16  3   *		*		*						*
+sy    16  4   *   *   [db]    		(XB2[sb'])      
+sy    16  4   *   *   [db]    		(C3[sb'])       
+sy    16  4   *   *   [db]    		(XD3[sb',db])       
+sy    16  4   *   *   [db]    		(XD4[sb',db])       
+s6    16  4   *		*		*						*
+s6    16  5   *		*		*						*
+s6    16  6   *		*		*						*
+Li    3  -1		*		*		*						*
+Be    4  -1		*		*		*						* 
+B     5  -1		*		*		*						* 
+Na    11 -1		*		*		*						*
+Mg    12 -1		*		*		*						*	 
+Al    13 -1 	*		*		*						*
+Si    14 -1 	*		*		*						*
+K     19 -1		*		*		*						* 
+Ca    20 -1		*		*		*						* 
+Sr    38 -1		*		*		*						*
+Ba   	56 -1		*		*		*						* 
+Sc    21 -1		*		*		*						* 
+Ti    22 -1		*		* 	*						*
+V     23 -1		*		*		*						*
+Cr    24 -1		*		*		*						* 
+Mn    25 -1		*		*		*						* 
+Fe    26 -1		*		*		*						* 
+Co    27 -1		*		*		*						*
+Ni    28 -1		*		*		*						* 
+Cu    29 -1		*		*		*						* 
+Zn    30 -1		*		*		*						* 
+Ga    31 -1		*		*		*						* 
+Ge    32 -1		*		*		*						* 
+As    33 -1		*		*		*						*  
+Se    34 -1		*		*		*						*  
+Ru    44 -1		*		*		*						*  
+Rh    45 -1		*		*		*						*  
+Pd    46 -1		*		*		*						*  
+Ag    47 -1		*		*		*						*  
+Cd    48 -1		*		*		*						*  
+Pt    78 -1		*		*		*						*  
+Au    79 -1		*		*		*						*  
+Hg    80 -1	  *		*		*						*  
+Tl    81 -1	  *		*		*						*  
+Pb    82 -1	  *		*		*						* 
+lp    0   1   *   *		*						* 
+DU    -1 -1		*   *		*						* 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/atomtyping/SYBYLTypes.dat	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,66 @@
+C.3	6	4	*	*	*	*
+C.cat	6	3	*	*	*	(N3,N3,N3)
+C.ar	6	3	*	*	[AR1]	*
+C.2	6	3	*	*	*	*
+C.1	6	2	*	*	*	*
+C.1	6	1	*	*	*	*
+H	1	-1	*	*	*	*
+F	9	-1	*	*	*	*
+Cl	17	-1	*	*	*	*
+Br	35	-1	*	*	*	*
+I	53	-1	*	*	*	*
+P.3	15	-1	*	*	*	*
+N.4	7	4	*	*	*	*
+N.am	7	3	*	*	*	(C3(XA1))
+N.pl3	7	3	*	*	*	(O1,O1)
+N.pl3	7	3	*	*	[AR1.AR2.AR3]	*
+N.3	7	3	*	*	*	*
+N.ar	7	2	*	*	[AR1]	*
+N.2	7	2	*	*	*	*
+N.1	7	1	*	*	*	*
+O.co2	8	1	*	*	*	(C3(O1))
+O.co2	8	1	*	*	*	(P(O1))
+O.2	8	1	*	*	*	*
+O.3	8	2	*	*	*	*
+S.2	16	1	*	*	*	*
+S.3	16	2	*	*	*	*
+S.o	16	3	*	*	*	(O1[DB'])
+S.o2	16	4	*	*	*	(O1[DB'],O1[DB'])
+s.3	16	-1	*	*	*	*
+Li	3	-1	*	*	*	*
+Be	4	-1	*	*	*	*
+B	5	-1	*	*	*	*
+Na	11	-1	*	*	*	*
+Mg	12	-1	*	*	*	*
+Al	13	-1	*	*	*	*
+Si	14	-1	*	*	*	*
+K	19	-1	*	*	*	*
+Ca	20	-1	*	*	*	*
+Sr	38	-1	*	*	*	*
+Ba	56	-1	*	*	*	*
+Sc	21	-1	*	*	*	*
+Ti	22	-1	*	*	*	*
+V	23	-1	*	*	*	*
+Cr	24	-1	*	*	*	*
+Mn	25	-1	*	*	*	*
+Fe	26	-1	*	*	*	*
+Co	27	-1	*	*	*	*
+Ni	28	-1	*	*	*	*
+Cu	29	-1	*	*	*	*
+Zn	30	-1	*	*	*	*
+Ga	31	-1	*	*	*	*
+Ge	32	-1	*	*	*	*
+As	33	-1	*	*	*	*
+Se	34	-1	*	*	*	*
+Ru	44	-1	*	*	*	*
+Rh	45	-1	*	*	*	*
+Pd	46	-1	*	*	*	*
+Ag	47	-1	*	*	*	*
+Cd	48	-1	*	*	*	*
+Pt	78	-1	*	*	*	*
+Au	79	-1	*	*	*	*
+Hg	80	-1	*	*	*	*
+Tl	81	-1	*	*	*	*
+Pb	82	-1	*	*	*	*
+lp	0	1	*	*	*	*
+ANY	-1	-1	*	*	*	*	*
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/bond_lengths/BondOrder.xml	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,366 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<table>
+	<!-- 	This file supplies improved penalty scores for different 
+	  		atom types in bond type perception based on the work of 
+	 								 	
+	 				Wang, J., Wang, W., Kollman P. A.; Case, D. A. "Automatic atom type and 
+	 				bond type perception in molecular mechanical calculations". Journal of 
+	 				Molecular Graphics and Modelling , 25, 2006, 247260	
+
+				A penalty score of 0 means that the corresponding valence is optimal.
+				Note that the first matching entry is taken as the final atom type.
+
+				Note that in the SMARTS strings we use atomic numbers rather than symbols (e.g. #8 instead of O).
+				The reason is that wrongly assigned aromatic bonds in the input would lead to failure to identify the
+				right rule!
+	-->	
+	<!-- for charged H -->
+	<entry id="0">
+		<elementstring>H</elementstring>
+		<smartstring>SMARTS([#1+])</smartstring>
+		<penalty valence="0">0</penalty>
+	</entry>
+	<entry id="1">
+		<elementstring>H</elementstring>
+		<smartstring>SMARTS([#1])</smartstring>
+		<penalty valence="1">0</penalty>
+	</entry>
+	<entry id="2">
+		<elementstring>F</elementstring>
+		<smartstring>SMARTS(F)</smartstring>
+		<penalty valence="0">64</penalty>
+		<penalty valence="1">0</penalty>
+		<penalty valence="2">64</penalty>
+	</entry>	
+	<entry id="4">
+		<elementstring>Br</elementstring>
+		<smartstring>SMARTS(Br)</smartstring>
+		<penalty valence="0">64</penalty>
+		<penalty valence="1">0</penalty>
+		<penalty valence="2">64</penalty>
+	</entry>
+	<entry id="5">
+		<elementstring>I</elementstring>
+		<smartstring>SMARTS(I)</smartstring>
+		<penalty valence="0">64</penalty>
+		<penalty valence="1">0</penalty>
+		<penalty valence="2">64</penalty>
+	</entry>
+	<entry id="6"> <!-- 	SMARTS([CD1]~[ND2]) AND element(C)</smartstring> -->
+		<elementstring>C</elementstring>
+		<smartstring>SMARTS([$([#6D1](~[#7D2]))])</smartstring>
+		<penalty valence="3">0</penalty>
+		<penalty valence="4">1</penalty>
+		<penalty valence="5">32</penalty>
+	</entry>
+	<entry id="7">
+		<elementstring>C</elementstring>
+		<smartstring>SMARTS([#6D1])</smartstring>
+		<penalty valence="3">1</penalty>
+		<penalty valence="4">0</penalty>
+		<penalty valence="5">32</penalty>
+	</entry>
+	<entry id="9">
+		<elementstring>C</elementstring>
+		<smartstring>SMARTS([#6])</smartstring>
+		<penalty valence="2">64</penalty>
+		<penalty valence="3">32</penalty>
+		<penalty valence="4">0</penalty>
+		<penalty valence="5">32</penalty>
+		<penalty valence="6">64</penalty>
+	</entry>
+	<entry id="10">
+		<elementstring>Si</elementstring>
+		<smartstring>SMARTS(Si)</smartstring>
+		<penalty valence="4">0</penalty>
+	</entry>
+	<entry id="11">
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([$([#7D1](~[#7D2]))])</smartstring> <!--SMARTS([ND1]~[ND2]) AND SMARTS([ND1])</smartstring> -->
+		<penalty valence="2">0</penalty>
+		<penalty valence="3">0</penalty>
+	</entry>
+	<entry id="12">
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([#7D1])</smartstring>
+		<penalty valence="2">3</penalty>
+		<penalty valence="3">0</penalty>
+		<penalty valence="4">32</penalty>
+	</entry>
+	<entry id="13">
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([$([#7D2](~[#7D1]))])</smartstring> <!--SMARTS([ND1]~[ND2]) AND SMARTS([ND2])</smartstring> -->
+		<penalty valence="3">1</penalty>
+		<penalty valence="4">0</penalty>
+	</entry>
+	<entry id="14">
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([#7D2])</smartstring>
+		<penalty valence="2">4</penalty>
+		<penalty valence="3">0</penalty>
+		<penalty valence="4">2</penalty>
+	</entry>
+	<entry id="151"><!-- for charged N in  O == N+ __ O- -->	
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([$([#7D3](~[#8D1-,#16D1-])~[#8D1,#16D1])])</smartstring>
+		<penalty valence="3">32</penalty>
+		<penalty valence="4">0</penalty>
+		<penalty valence="5">32</penalty>
+		<penalty valence="6">64</penalty>
+	</entry>
+	<entry id="15">
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([$([#7D3](~[#8D1,#16D1])~[#8D1,#16D1])])</smartstring>
+		<penalty valence="3">64</penalty>
+		<penalty valence="4">32</penalty>
+		<penalty valence="5">0</penalty>
+		<penalty valence="6">32</penalty>
+	</entry>
+	<entry id="16">
+		<elementstring>N</elementstring>
+		<!-- <smartstring>SMARTS([$(*OD1)&amp;$(*aR)&amp;n]) OR SMARTS([$(*OD1);$(*R);N])</smartstring> -->	
+		<smartstring>SMARTS([$([#7D3](~[#8D1,#16D1])(~[!#8&amp;!#16,!D1])(~[!#8&amp;!#16,!D1]))])</smartstring>
+		<penalty valence="3">1</penalty>
+		<penalty valence="4">0</penalty>
+	</entry>
+	<entry id="17">
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([#7D3])</smartstring>
+		<penalty valence="2">32</penalty>
+		<penalty valence="3">0</penalty>
+		<penalty valence="4">1</penalty>
+		<penalty valence="5">2</penalty>
+	</entry>
+	<entry id="181"><!-- for charged N in   N+ H_4 -->
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([#7D4+])</smartstring>
+		<penalty valence="3">32</penalty>
+		<penalty valence="4">0</penalty>
+	</entry>
+	<entry id="18">
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([#7D4])</smartstring>
+		<penalty valence="2">64</penalty>
+		<penalty valence="3">0</penalty>
+		<penalty valence="4">64</penalty>
+	</entry>
+	<entry id="182">
+		<elementstring>N</elementstring>
+		<smartstring>SMARTS([#7D5])</smartstring>
+		<penalty valence="5">0</penalty>
+	</entry>
+	<entry id="191"><!-- for charged O- -->	
+		<elementstring>O</elementstring>
+		<smartstring>SMARTS([#8D1-])</smartstring>
+		<penalty valence="1">0</penalty>
+		<penalty valence="2">32</penalty>
+	</entry>
+	<entry id="192">
+		<elementstring>O</elementstring>
+		<smartstring>SMARTS([$([#8D1](~[#6D3]~[#8D1,#16D1]))])</smartstring>
+		<penalty valence="1">0</penalty>
+		<penalty valence="2">0</penalty>
+	</entry>
+	<entry id="19">
+		<elementstring>O</elementstring>
+		<smartstring>SMARTS([#7D3](~[#8D1,#16D1])(~[!#8&amp;!#16,!D1])(~[!#8&amp;!#16,!D1])) AND element(O)</smartstring>
+		<penalty valence="1">0</penalty>
+		<penalty valence="2">1</penalty>
+	</entry>
+	<entry id="20">
+		<elementstring>O</elementstring>
+		<smartstring> SMARTS([#8D1])</smartstring> 
+		<penalty valence="1">1</penalty>
+		<penalty valence="2">0</penalty>
+		<penalty valence="3">64</penalty>
+	</entry>
+	<entry id="21">
+		<elementstring>O</elementstring>
+		<smartstring>SMARTS([#8D2])</smartstring> 
+		<penalty valence="1">32</penalty>
+		<penalty valence="2">0</penalty>
+		<penalty valence="3">64</penalty>
+	</entry>
+	<entry id="211">
+		<elementstring>O</elementstring>
+		<smartstring>SMARTS([#8D3])</smartstring>
+		<penalty valence="3">0</penalty>
+	</entry>
+	<entry id="22">
+		<elementstring>P</elementstring>
+		<smartstring>SMARTS(#15D1)</smartstring>
+		<penalty valence="2">2</penalty>
+		<penalty valence="3">0</penalty>
+		<penalty valence="4">32</penalty>
+	</entry>
+	<entry id="23">
+		<elementstring>P</elementstring>
+		<smartstring>SMARTS(#15D2)</smartstring>
+		<penalty valence="2">4</penalty>
+		<penalty valence="3">0</penalty>
+		<penalty valence="4">2</penalty>
+	</entry>
+	<entry id="24">
+		<elementstring>P</elementstring>
+		<smartstring>SMARTS(#15D3)</smartstring>
+		<penalty valence="2">32</penalty>
+		<penalty valence="3">0</penalty>
+		<penalty valence="4">1</penalty>
+		<penalty valence="5">2</penalty>
+	</entry>	
+	<entry id="251">
+		<elementstring>P</elementstring>
+		<!-- Note: this is _SLOW_ -->
+		<smartstring>SMARTS([$([#15D4](~[#8D1,#16D1])(~[!#8&amp;!#16,!D1])(~[!#8&amp;!#16,!D1,#8D1-,#16D1-])(~[#8D1-,#16D1-]))])</smartstring>
+		<penalty valence="5">0</penalty>
+		<penalty valence="6">32</penalty>
+	</entry>
+	<entry id="25">
+		<elementstring>P</elementstring>
+		<!-- Note: this is _SLOW_ -->
+		<smartstring>SMARTS([$([#15D4](~[#8D1,#16D1])(~[!#8&amp;!#16,!D1])(~[!#8&amp;!#16,!D1])(~[#8D1,#16D1]))])</smartstring>
+		<penalty valence="5">32</penalty>
+		<penalty valence="6">0</penalty>
+		<penalty valence="7">32</penalty>
+	</entry>
+	<entry id="26">
+		<elementstring>P</elementstring>
+		<smartstring>SMARTS([$([#15D4](~[#8D1,#16D1])(~[#8D1,#16D1])(~[#8D1,#16D1])(~[!#8&amp;!#16,!D1]))])</smartstring>
+		<penalty valence="6">32</penalty>
+		<penalty valence="7">0</penalty>
+	</entry>
+	<entry id="27">
+		<elementstring>P</elementstring>
+		<!-- This rule should be the last PD4 rule because it should only match when the other rules fail! -->
+		<smartstring>SMARTS(#15D4)</smartstring>
+		<penalty valence="3">64</penalty>
+		<penalty valence="4">1</penalty>
+		<penalty valence="5">0</penalty>
+		<penalty valence="6">32</penalty>
+	</entry>
+	<entry id="28">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([#7D3](~[#16D1])(~[!#8&amp;!#16,!D1])(~[!#8&amp;!#16,!D1])) AND element(S)</smartstring>
+		<penalty valence="1">0</penalty>
+		<penalty valence="2">1</penalty>
+		</entry>
+	<entry id="291">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([$([#16D1](~[#6D3]~[#8D1,#16D1]))])</smartstring>
+		<penalty valence="1">0</penalty>
+		<penalty valence="2">0</penalty>
+	</entry>
+	<entry id="29">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([#16D1])</smartstring>
+		<penalty valence="1">2</penalty>
+		<penalty valence="2">0</penalty>
+		<penalty valence="3">64</penalty>
+	</entry>
+	<entry id="30">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([#16D2])</smartstring>
+		<penalty valence="1">2</penalty>
+		<penalty valence="2">0</penalty>
+		<penalty valence="3">64</penalty>
+	</entry>
+	<entry id="31">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([#16D3])</smartstring>
+		<penalty valence="3">1</penalty>
+		<penalty valence="4">0</penalty>
+		<penalty valence="5">2</penalty>
+		<penalty valence="6">2</penalty>
+	</entry>
+	<entry id="32">
+		<elementstring>S</elementstring>
+		<smartstring>	SMARTS([$([#16D4](~[#8D1,#16D1])(~[#8D1,#16D1])(~[!#8&amp;!#16,!D1])(~[!#8&amp;!#16,!D1]))])</smartstring>
+		<penalty valence="6">0</penalty>
+		<penalty valence="7">32</penalty>
+		</entry>	
+	<entry id="331"><!--for a charged O in SO_4 -->
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([$([#16D4](~[#8D1-,#16D1-])(~[#8D1,#16D1])(~[#8D1,#16D1])(~[!#8&amp;!#16,!D1]))])</smartstring>		
+		<penalty valence="6">0</penalty>
+	</entry>
+	<entry id="33">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([$([#16D4](~[#8D1,#16D1])(~[#8D1,#16D1])(~[#8D1,#16D1])(~[!#8&amp;!#16,!D1]))])</smartstring>		
+		<penalty valence="6">32</penalty>
+		<penalty valence="7">0</penalty>
+	</entry>
+	<entry id="34">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([$([#16D4](~[#8D1,#16D1])(~[#8D1,#16D1])(~[#8D1,#16D1])(~[#8D1,#16D1]))])</smartstring>
+		<penalty valence="6">32</penalty>
+		<penalty valence="7">0</penalty>
+	</entry>
+	<entry id="35">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([#16D4])</smartstring>
+		<penalty valence="4">4</penalty>
+		<penalty valence="5">2</penalty>
+		<penalty valence="6">0</penalty>
+		</entry>	
+	<entry id="36">
+		<elementstring>S</elementstring>
+		<smartstring>SMARTS([#16D5])</smartstring>
+		<penalty valence="5">2</penalty>
+		<penalty valence="6">0</penalty>
+	</entry>
+<!-- The following rules are added to cope with ions -->
+	<entry id="40">
+		<elementstring>Li</elementstring>
+		<smartstring>SMARTS([#3])</smartstring>
+		<penalty valence="0">0</penalty>
+	</entry>
+	<entry id="41">
+		<elementstring>Na</elementstring>