changeset 2:e343494f18fe

Deleted selected files
author marcel
date Tue, 12 Jul 2011 10:43:36 -0400
parents 0dcf542923ab
children bb26168c5715
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/QuEasyRun CADDSuite/README CADDSuite/RMSDCalculator CADDSuite/ScoreAnalyzer CADDSuite/SideChainGridBuilder 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/fonts/FreeSans.ttf 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/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/rescoring_common CADDSuite/setPathes.sh CADDSuite/suite_config.xml
diffstat 224 files changed, 0 insertions(+), 18962 deletions(-) [+]
line wrap: on
line diff
--- a/CADDSuite/AntitargetRescorer	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/AntitargetRescorer.bin "$@" 
--- a/CADDSuite/AutoModel	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/AutoModel.bin "$@" 
--- a/CADDSuite/BindingDBCleaner	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/BindingDBCleaner.bin "$@" 
--- a/CADDSuite/CADDSuite-description.txt	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,60 +0,0 @@
-This package contains tools belonging to
-CADDSuite: A flexible and open framework for Computer-Aided Drug Design
-
-There are tools for the following tasks:
-
-Get Data:
-	- CombiLibGenerator: generate R-group decorated ligands
-	- DBExporter: fetch (filtered) molecules from DB
-
-Preparation of input:
-	- PDBCutter: separate ligand and receptor
-	- ProteinProtonator: protonate protein structures
-	- BindingDBCleaner: fix data from bindingdb.org
-	- EvenSplit: generate splits w/ equal property range
-	- PropertyModifier: modify property tags
-	- LigandFileSplitter: split molecule files
-	- Ligand3DGenerator: generate 3D coordinates for small molecules
-
-Structure checks and evaluations:
-	- ProteinCheck: evaluate protein quality
-	- LigCheck: chemical sanity check for ligands
-
-QuEasy (QSAR):
-	- InputReader: read molecules and generate features
-	- ModelCreator: create a QSAR model
-	- FeatureSelector: automatically select features of a QSAR model
-	- Validator: evaluate quality of a QSAR model
-	- MolPredictor: predict molecule activities with QSAR model
-	- AutoModel: automatically find best QSAR model
-
-Docking:
-	- WaterFinder: find strongly bound water molecules
-	- SpatialConstraintDefiner: define spatial constraint
-	- ConstraintsFinder: find strongly interacting residues
-	- PocketDetector: detect ligand binding pocket
-	- GridBuilder: precalculate grids for docking
-	- IMeedyDock: 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').
--- a/CADDSuite/CombiLibGenerator	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/CombiLibGenerator.bin "$@" 
--- a/CADDSuite/ConstraintsFinder	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/ConstraintsFinder.bin "$@" 
--- a/CADDSuite/Converter	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/Converter.bin "$@" 
--- a/CADDSuite/DBExporter	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/DBExporter.bin "$@" 
--- a/CADDSuite/DBImporter	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/DBImporter.bin "$@" 
--- a/CADDSuite/DockResultMerger	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/DockResultMerger.bin "$@" 
--- a/CADDSuite/EvenSplit	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/EvenSplit.bin "$@" 
--- a/CADDSuite/FeatureSelector	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/FeatureSelector.bin "$@" 
--- a/CADDSuite/GalaxyConfigGenerator	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/GalaxyConfigGenerator.bin "$@" 
--- a/CADDSuite/GridBuilder	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/GridBuilder.bin "$@" 
--- a/CADDSuite/IMGDock	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/IMGDock.bin "$@" 
--- a/CADDSuite/InputPartitioner	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/InputPartitioner.bin "$@" 
--- a/CADDSuite/InputReader	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/InputReader.bin "$@" 
--- a/CADDSuite/InteractionConstraintDefiner	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/InteractionConstraintDefiner.bin "$@" 
--- a/CADDSuite/LigCheck	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/LigCheck.bin "$@" 
--- a/CADDSuite/Ligand3DGenerator	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/Ligand3DGenerator.bin "$@" 
--- a/CADDSuite/LigandFileSplitter	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/LigandFileSplitter.bin "$@" 
--- a/CADDSuite/ModelCreator	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/ModelCreator.bin "$@" 
--- a/CADDSuite/MolCombine	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/MolCombine.bin "$@" 
--- a/CADDSuite/MolDepict	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/MolDepict.bin "$@" 
--- a/CADDSuite/MolFilter	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/MolFilter.bin "$@" 
--- a/CADDSuite/MolPredictor	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/MolPredictor.bin "$@" 
--- a/CADDSuite/PDBCutter	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/PDBCutter.bin "$@" 
--- a/CADDSuite/PDBDownload	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/PDBDownload.bin "$@" 
--- a/CADDSuite/PartialChargesCopy	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/PartialChargesCopy.bin "$@" 
--- a/CADDSuite/PocketDetector	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/PocketDetector.bin "$@" 
--- a/CADDSuite/Predictor	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/Predictor.bin "$@" 
--- a/CADDSuite/PropertyModifier	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/PropertyModifier.bin "$@" 
--- a/CADDSuite/PropertyPlotter	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/PropertyPlotter.bin "$@" 
--- a/CADDSuite/ProteinCheck	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/ProteinCheck.bin "$@" 
--- a/CADDSuite/ProteinProtonator	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/ProteinProtonator.bin "$@" 
--- a/CADDSuite/QuEasyRun	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/QuEasyRun.bin "$@" 
--- a/CADDSuite/README	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,41 +0,0 @@
------------------------------------------------------------------------
-   CADDSuite - A flexible and open framework and workflow system
-               for computer-aided drug design
------------------------------------------------------------------------
-
-This package contains all tools belonging to CADDSuite.
-For an overview over the contained tools, please see CADDSuite-description.txt.
-After extraction the package, you can directly start the applications using the startup-scripts in the base-folder.
-
-For more information about an individual tool, please call the tool without any parameters (or with '-h').
-
-
-
---------------------------------------------------------------------
-Instructions for integration of CADDSuite into the workflow-system
-Galaxy (http://getgalaxy.org)
---------------------------------------------------------------------
-
-
-In order to install CADDSuite into your Galaxy installation, please to the following:
-
-Let's assume $galaxybase is the base-folder of your Galaxy installation.
-If you don't have a galaxy-installation yet, download a version from http://getgalaxy.org and follow the installation instructions shown there first.
-
-
--- Extract the CADDSuite archive into a new folder $galaxybase/tools/CADDSuite, or extract it somewhere else and create a link named $galaxybase/tools/CADDSuite that points to this destination.
-
-After this, you need to copy a few files that you find in the galaxyconfig/ subfolder of this archive to the destinations specified below:
-
--- Copy tool_conf.xml and datatypes_conf.xml to $galaxybase if you want to setup your Galaxy instance for exclusive use of CADDSuite, or copy the contents of those files into the files already existing in $galaxybase if you want to keep using tools that came along with the Galaxy installation.
-
--- Copy molFiles.py, confFiles.py and countResidues.sh to $galaxybase/lib/galaxy/datatypes/
-
--- Add "#import molFiles, confFiles.py" to the beginning of the file $galaxybase/lib/galaxy/datatypes/registry.py
-
-
-
-Last but not least, restart Galaxy.
-All CADDSuite tools should now appear in your Galaxy webinterface.
-
-
--- a/CADDSuite/RMSDCalculator	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/RMSDCalculator.bin "$@" 
--- a/CADDSuite/ScoreAnalyzer	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/ScoreAnalyzer.bin "$@" 
--- a/CADDSuite/SideChainGridBuilder	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/SideChainGridBuilder.bin "$@" 
--- a/CADDSuite/SimilarityAnalyzer	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/SimilarityAnalyzer.bin "$@" 
--- a/CADDSuite/SimpleRescorer	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/SimpleRescorer.bin "$@" 
--- a/CADDSuite/SpatialConstraintDefiner	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/SpatialConstraintDefiner.bin "$@" 
--- a/CADDSuite/TaGRes	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/TaGRes.bin "$@" 
--- a/CADDSuite/TaGRes-train	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/TaGRes-train.bin "$@" 
--- a/CADDSuite/Validator	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/Validator.bin "$@" 
--- a/CADDSuite/VendorFinder	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/VendorFinder.bin "$@" 
--- a/CADDSuite/WaterFinder	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-	export BASE_DIR=`dirname "$0"`
-	. "$BASE_DIR"/setPathes.sh
-	"$BASE_DIR"/bin/WaterFinder.bin "$@" 
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
Binary file CADDSuite/bin/DBExporter.bin has changed
Binary file CADDSuite/bin/DBImporter.bin has changed
Binary file CADDSuite/bin/DockResultMerger.bin has changed
Binary file CADDSuite/bin/EvenSplit.bin has changed
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
Binary file CADDSuite/bin/InputPartitioner.bin has changed
Binary file CADDSuite/bin/InputReader.bin has changed
Binary file CADDSuite/bin/InteractionConstraintDefiner.bin has changed
Binary file CADDSuite/bin/LigCheck.bin has changed
Binary file CADDSuite/bin/Ligand3DGenerator.bin has changed
Binary file CADDSuite/bin/LigandFileSplitter.bin has changed
Binary file CADDSuite/bin/ModelCreator.bin has changed
Binary file CADDSuite/bin/MolCombine.bin has changed
Binary file CADDSuite/bin/MolDepict.bin has changed
Binary file CADDSuite/bin/MolFilter.bin has changed
Binary file CADDSuite/bin/MolPredictor.bin has changed
Binary file CADDSuite/bin/PDBCutter.bin has changed
Binary file CADDSuite/bin/PDBDownload.bin has changed
Binary file CADDSuite/bin/PartialChargesCopy.bin has changed
Binary file CADDSuite/bin/PocketDetector.bin has changed
Binary file CADDSuite/bin/Predictor.bin has changed
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
--- a/CADDSuite/changelog.txt	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,46 +0,0 @@
-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
--- a/CADDSuite/data/Amber/amber96-docking.ini	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1666 +0,0 @@
-; This file contains parameter needed for nonbonded ScoringComponents.
-; The parameters were converted from parm96.dat using amber2ini and all sections for bonded parameters were removed since are not needed for docking.
-; Furthermore, lennard-jones and AtomType parameters for some metal ions were obtained from the sources indicated in the comment column and added to this file.
-
-[Options]
-key:0
-@SCEE=1.2
-; please check the settings for SCEE! AMBER91/89a requires a value of 2.0 here!
-
-
-
-
-[HydrophilicTypes]
-; ignored
-;
-C   H   HO  N   NA  NB  NC  N2  NT  N2  N3  N*  O   OH  OS  P   O2 
-
-
-[HydrogenBonds]
-ver:version key:I key:J value:A value:B
-@unit_A=kcal/mol*A^12
-@unit_B=kcal/mol*A^10
-;
-;
-;  Rev  I   J      A          B
-;  --- --- --- ---------- ----------
-   1.0  HW OW     0.0000     0.0000
-
-
-[AtomTypes]
-value:ver key:type value:mass value:comment
-@unit=g/mol
-;
-;
-;   Rev Type    mass      comment
-;   --- ---- ---------- ----------------------------------
-    1.0  BR    79.90000 "bromine"
-    1.0  C     12.01000 "sp2 C carbonyl group "
-    1.0  F     19.00000 "fluorine"
-    1.0  I    126.90000 "iodine"
-    1.0  H      1.00800 "H bonded to nitrogen atoms"
-    1.0  IM    35.45000 "assumed to be Cl-"
-    1.0  IP    22.99000 "assumed to be Na+"
-    1.0  IB   131.00000 "'big ion w/ waters' for vacuum (Na+, 6H2O)"
-    1.0  N     14.01000 "sp2 nitrogen in amide groups"
-    1.0  O     16.00000 "carbonyl group oxygen"
-    1.0  P     30.97000 "phosphate"
-    1.0  S     32.06000 "sulphur in disulfide linkage"
-    1.0  Cu    63.55000 "copper"
-    1.0  Fe    55.00000 "iron"
-    1.0  Li     6.94000 "lithium"
-    1.0  K     39.10000 "potassium"
-    1.0  Rb    85.47000 "rubidium"
-    1.0  Cs   132.91000 "cesium"
-    ant  Cl    35.450   "same as cl"
-    2.0  Ca    40.08000 "calcium"
-    1.0  Mg    24.30500 "magnesium"
-    ant  Zn    65.4     "Zn2+, taken from parm99.dat (antechamber)"
-
-
-[LennardJones]
-ver:version key:I value:R value:epsilon
-@unit_R=Angstrom
-@unit_epsilon=kcal/mol
-@format=RE
-;
-;
-;  Rev  I      R       epsilon    comment
-;  --- --- ---------- ---------- -------------------------
-   1.0 Ca   1.600000   0.100000 " calcium from parm91.dat"
-   1.0 H    0.600000   0.015700 " !Ferguson base pair geom."
-   1.0 O    1.661200   0.210000 " OPLS"
-   1.0 C    1.908000   0.086000 " OPLS"
-   1.0 N    1.824000   0.170000 " OPLS"
-   1.0 S    2.000000   0.250000 " W. Cornell CH3SH and CH3SCH3 FEP's"
-   1.0 P    2.100000   0.200000 " JCC,7,(1986),230;"
-   1.0 IM   2.470000   0.100000 " Cl- Smith & Dang, JCP 1994,100:5,3757"
-   1.0 IB   5.000000   0.100000 " solvated ion for vacuum approximation"
-   1.0 Li   1.137000   0.018300 " Li+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 IP   1.868000   0.002770 " Na+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 K    2.658000   0.000328 " K+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 Rb   2.956000   0.000170 " Rb+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 Cs   3.395000   0.000081 " Cs+ Aqvist JPC 1990,94,8021. (adapted)"
-   1.0 I    2.350000   0.400000 " JCC,7,(1986),230;"
-   1.0 F    1.750000   0.061000 " Gough et al. JCC 13,(1992),963."
-   ant Cl   2.47       0.1      " Cl- Smith & Dang, JCP 1994,100:5,3757, taken from parm99.dat (antechamber)"
-   ant Zn   1.10       0.0125   " Zn2+, Merz,PAK, JACS,113,8262,(1991), taken from parm99.dat (antechamber)"
-   ant Mg   0.7926     0.8947   " Mg2+ Aqvist JPC 1990,94,8021.(adapted), taken from parm99.dat (antechamber)"
-;   ant Cl  1.9480  0.2650  "same as cl"
-;   1.0 Mg   1.170000   0.100000 " magnesium from parm91.dat"
-
-
-[ResidueImproperTorsions]
-key:name
-;
-;
-;    res:atom
-;  -------------
-   ALA:N
-   ALA:C
-   GLY:N
-   GLY:C
-   SER:N
-   SER:C
-   THR:N
-   THR:C
-   LEU:N
-   LEU:C
-   ILE:N
-   ILE:C
-   VAL:N
-   VAL:C
-   ASN:N
-   ASN:C
-   ASN:CG
-   ASN:ND2
-   GLN:N
-   GLN:C
-   GLN:CD
-   GLN:NE2
-   ARG:N
-   ARG:C
-   ARG:CZ
-   ARG:NE
-   ARG:NH1
-   ARG:NH2
-   HIS:N
-   HIS:C
-   HIS:ND1
-   HIS:CD2
-   HIS:CE1
-   HIS:CG
-   HIS:N
-   HIS:C
-   HIS:NE2
-   HIS:CD2
-   HIS:CE1
-   HIS:CG
-   HIS:N
-   HIS:C
-   HIS:ND1
-   HIS:NE2
-   HIS:CD2
-   HIS:CE1
-   HIS:CG
-   TRP:N
-   TRP:C
-   TRP:NE1
-   TRP:CZ2
-   TRP:CH2
-   TRP:CZ3
-   TRP:CE3
-   TRP:CD1
-   TRP:CG
-   PHE:N
-   PHE:C
-   PHE:CD2
-   PHE:CE2
-   PHE:CZ
-   PHE:CE1
-   PHE:CD1
-   PHE:CG
-   TYR:N
-   TYR:C
-   TYR:CD2
-   TYR:CE2
-   TYR:CE1
-   TYR:CD1
-   TYR:CG
-   TYR:CZ
-   GLU:N
-   GLU:C
-   GLU:CD
-   ASP:N
-   ASP:C
-   ASP:CG
-   LYS:N
-   LYS:C
-   LYN:N
-   LYN:C
-   PRO:C
-   PRO:N
-   CYS:N
-   CYS:C
-   CYM:N
-   CYM:C
-   CYS-S:N
-   CYS-S:C
-   MET:N
-   MET:C
-   ACE:C
-   NME:N
-   ASH:N
-   ASH:C
-   ASH:CG
-   GLH:N
-   GLH:C
-   GLH:CD
-   ALA-N:C
-   GLY-N:C
-   SER-N:C
-   THR-N:C
-   LEU-N:C
-   ILE-N:C
-   VAL-N:C
-   ASN-N:C
-   ASN-N:CG
-   ASN-N:ND2
-   GLN-N:C
-   GLN-N:CD
-   GLN-N:NE2
-   ARG-N:C
-   ARG-N:CZ
-   ARG-N:NE
-   ARG-N:NH1
-   ARG-N:NH2
-   HIS-N:C
-   HIS-N:ND1
-   HIS-N:CD2
-   HIS-N:CE1
-   HIS-N:CG
-   HIS-N:C
-   HIS-N:NE2
-   HIS-N:CD2
-   HIS-N:CE1
-   HIS-N:CG
-   HIS-N:C
-   HIS-N:ND1
-   HIS-N:NE2
-   HIS-N:CD2
-   HIS-N:CE1
-   HIS-N:CG
-   TRP-N:C
-   TRP-N:NE1
-   TRP-N:CZ2
-   TRP-N:CH2
-   TRP-N:CZ3
-   TRP-N:CE3
-   TRP-N:CD1
-   TRP-N:CG
-   PHE-N:C
-   PHE-N:CD2
-   PHE-N:CE2
-   PHE-N:CZ
-   PHE-N:CE1
-   PHE-N:CD1
-   PHE-N:CG
-   TYR-N:C
-   TYR-N:CD2
-   TYR-N:CE2
-   TYR-N:CE1
-   TYR-N:CD1
-   TYR-N:CG
-   TYR-N:CZ
-   GLU-N:C
-   GLU-N:CD
-   ASP-N:C
-   ASP-N:CG
-   LYS-N:C
-   PRO-N:C
-   CYS-N:C
-   CYS-NS:C
-   MET-N:C
-   ALA-C:N
-   ALA-C:C
-   GLY-C:N
-   GLY-C:C
-   SER-C:N
-   SER-C:C
-   THR-C:N
-   THR-C:C
-   LEU-C:N
-   LEU-C:C
-   ILE-C:N
-   ILE-C:C
-   VAL-C:N
-   VAL-C:C
-   ASN-C:N
-   ASN-C:C
-   ASN-C:CG
-   ASN-C:ND2
-   GLN-C:N
-   GLN-C:C
-   GLN-C:CD
-   GLN-C:NE2
-   ARG-C:N
-   ARG-C:C
-   ARG-C:CZ
-   ARG-C:NE
-   ARG-C:NH1
-   ARG-C:NH2
-   HIS-C:N
-   HIS-C:C
-   HIS-C:ND1
-   HIS-C:CD2
-   HIS-C:CE1
-   HIS-C:CG
-   HIS-C:N
-   HIS-C:C
-   HIS-C:NE2
-   HIS-C:CD2
-   HIS-C:CE1
-   HIS-C:CG
-   HIS-C:N
-   HIS-C:C
-   HIS-C:ND1
-   HIS-C:NE2
-   HIS-C:CD2
-   HIS-C:CE1
-   HIS-C:CG
-   TRP-C:N
-   TRP-C:C
-   TRP-C:NE1
-   TRP-C:CZ2
-   TRP-C:CH2
-   TRP-C:CZ3
-   TRP-C:CE3
-   TRP-C:CD1
-   TRP-C:CG
-   PHE-C:N
-   PHE-C:C
-   PHE-C:CD2
-   PHE-C:CE2
-   PHE-C:CZ
-   PHE-C:CE1
-   PHE-C:CD1
-   PHE-C:CG
-   TYR-C:N
-   TYR-C:C
-   TYR-C:CD2
-   TYR-C:CE2
-   TYR-C:CE1
-   TYR-C:CD1
-   TYR-C:CG
-   TYR-C:CZ
-   GLU-C:N
-   GLU-C:C
-   GLU-C:CD
-   ASP-C:N
-   ASP-C:C
-   ASP-C:CG
-   LYS-C:N
-   LYS-C:C
-   PRO-C:C
-   PRO-C:N
-   CYS-C:N
-   CYS-C:C
-   CYS-CS:N
-   CYS-CS:C
-   MET-C:N
-   MET-C:C
-
-[ChargesAndTypeNames]
-ver:version key:name value:q value:type
-@unit_q=e0
-   1.0 ALA:N      -0.41570 N    
-   1.0 ALA:H       0.27190 H    
-   1.0 ALA:CA      0.03370 CT   
-   1.0 ALA:HA      0.08230 H1   
-   1.0 ALA:CB     -0.18250 CT   
-   1.0 ALA:1HB     0.06030 HC   
-   1.0 ALA:2HB     0.06030 HC   
-   1.0 ALA:3HB     0.06030 HC   
-   1.0 ALA:C       0.59730 C    
-   1.0 ALA:O      -0.56790 O    
-   1.0 GLY:N      -0.41570 N    
-   1.0 GLY:H       0.27190 H    
-   1.0 GLY:CA     -0.02520 CT   
-   1.0 GLY:1HA     0.06980 H1   
-   1.0 GLY:2HA     0.06980 H1   
-   1.0 GLY:C       0.59730 C    
-   1.0 GLY:O      -0.56790 O    
-   1.0 SER:N      -0.41570 N    
-   1.0 SER:H       0.27190 H    
-   1.0 SER:CA     -0.02490 CT   
-   1.0 SER:HA      0.08430 H1   
-   1.0 SER:CB      0.21170 CT   
-   1.0 SER:1HB     0.03520 H1   
-   1.0 SER:2HB     0.03520 H1   
-   1.0 SER:OG     -0.65460 OH   
-   1.0 SER:HG      0.42750 HO   
-   1.0 SER:C       0.59730 C    
-   1.0 SER:O      -0.56790 O    
-   1.0 THR:N      -0.41570 N    
-   1.0 THR:H       0.27190 H    
-   1.0 THR:CA     -0.03890 CT   
-   1.0 THR:HA      0.10070 H1   
-   1.0 THR:CB      0.36540 CT   
-   1.0 THR:HB      0.00430 H1   
-   1.0 THR:CG2    -0.24380 CT   
-   1.0 THR:1HG2    0.06420 HC   
-   1.0 THR:2HG2    0.06420 HC   
-   1.0 THR:3HG2    0.06420 HC   
-   1.0 THR:OG1    -0.67610 OH   
-   1.0 THR:HG1     0.41020 HO   
-   1.0 THR:C       0.59730 C    
-   1.0 THR:O      -0.56790 O    
-   1.0 LEU:N      -0.41570 N    
-   1.0 LEU:H       0.27190 H    
-   1.0 LEU:CA     -0.05180 CT   
-   1.0 LEU:HA      0.09220 H1   
-   1.0 LEU:CB     -0.11020 CT   
-   1.0 LEU:1HB     0.04570 HC   
-   1.0 LEU:2HB     0.04570 HC   
-   1.0 LEU:CG      0.35310 CT   
-   1.0 LEU:HG     -0.03610 HC   
-   1.0 LEU:CD1    -0.41210 CT   
-   1.0 LEU:1HD1    0.10000 HC   
-   1.0 LEU:2HD1    0.10000 HC   
-   1.0 LEU:3HD1    0.10000 HC   
-   1.0 LEU:CD2    -0.41210 CT   
-   1.0 LEU:1HD2    0.10000 HC   
-   1.0 LEU:2HD2    0.10000 HC   
-   1.0 LEU:3HD2    0.10000 HC   
-   1.0 LEU:C       0.59730 C    
-   1.0 LEU:O      -0.56790 O    
-   1.0 ILE:N      -0.41570 N    
-   1.0 ILE:H       0.27190 H    
-   1.0 ILE:CA     -0.05970 CT   
-   1.0 ILE:HA      0.08690 H1   
-   1.0 ILE:CB      0.13030 CT   
-   1.0 ILE:HB      0.01870 HC   
-   1.0 ILE:CG2    -0.32040 CT   
-   1.0 ILE:1HG2    0.08820 HC   
-   1.0 ILE:2HG2    0.08820 HC   
-   1.0 ILE:3HG2    0.08820 HC   
-   1.0 ILE:CG1    -0.04300 CT   
-   1.0 ILE:1HG1    0.02360 HC   
-   1.0 ILE:2HG1    0.02360 HC   
-   1.0 ILE:CD1    -0.06600 CT   
-   1.0 ILE:1HD1    0.01860 HC   
-   1.0 ILE:2HD1    0.01860 HC   
-   1.0 ILE:3HD1    0.01860 HC   
-   1.0 ILE:C       0.59730 C    
-   1.0 ILE:O      -0.56790 O    
-   1.0 VAL:N      -0.41570 N    
-   1.0 VAL:H       0.27190 H    
-   1.0 VAL:CA     -0.08750 CT   
-   1.0 VAL:HA      0.09690 H1   
-   1.0 VAL:CB      0.29850 CT   
-   1.0 VAL:HB     -0.02970 HC   
-   1.0 VAL:CG1    -0.31920 CT   
-   1.0 VAL:1HG1    0.07910 HC   
-   1.0 VAL:2HG1    0.07910 HC   
-   1.0 VAL:3HG1    0.07910 HC   
-   1.0 VAL:CG2    -0.31920 CT   
-   1.0 VAL:1HG2    0.07910 HC   
-   1.0 VAL:2HG2    0.07910 HC   
-   1.0 VAL:3HG2    0.07910 HC   
-   1.0 VAL:C       0.59730 C    
-   1.0 VAL:O      -0.56790 O    
-   1.0 ASN:N      -0.41570 N    
-   1.0 ASN:H       0.27190 H    
-   1.0 ASN:CA      0.01430 CT   
-   1.0 ASN:HA      0.10480 H1   
-   1.0 ASN:CB     -0.20410 CT   
-   1.0 ASN:1HB     0.07970 HC   
-   1.0 ASN:2HB     0.07970 HC   
-   1.0 ASN:CG      0.71300 C    
-   1.0 ASN:OD1    -0.59310 O    
-   1.0 ASN:ND2    -0.91910 N    
-   1.0 ASN:1HD2    0.41960 H    
-   1.0 ASN:2HD2    0.41960 H    
-   1.0 ASN:C       0.59730 C    
-   1.0 ASN:O      -0.56790 O    
-   1.0 GLN:N      -0.41570 N    
-   1.0 GLN:H       0.27190 H    
-   1.0 GLN:CA     -0.00310 CT   
-   1.0 GLN:HA      0.08500 H1   
-   1.0 GLN:CB     -0.00360 CT   
-   1.0 GLN:1HB     0.01710 HC   
-   1.0 GLN:2HB     0.01710 HC   
-   1.0 GLN:CG     -0.06450 CT   
-   1.0 GLN:1HG     0.03520 HC   
-   1.0 GLN:2HG     0.03520 HC   
-   1.0 GLN:CD      0.69510 C    
-   1.0 GLN:OE1    -0.60860 O    
-   1.0 GLN:NE2    -0.94070 N    
-   1.0 GLN:1HE2    0.42510 H    
-   1.0 GLN:2HE2    0.42510 H    
-   1.0 GLN:C       0.59730 C    
-   1.0 GLN:O      -0.56790 O    
-   1.0 ARG:N      -0.34790 N    
-   1.0 ARG:H       0.27470 H    
-   1.0 ARG:CA     -0.26370 CT   
-   1.0 ARG:HA      0.15600 H1   
-   1.0 ARG:CB     -0.00070 CT   
-   1.0 ARG:1HB     0.03270 HC   
-   1.0 ARG:2HB     0.03270 HC   
-   1.0 ARG:CG      0.03900 CT   
-   1.0 ARG:1HG     0.02850 HC   
-   1.0 ARG:2HG     0.02850 HC   
-   1.0 ARG:CD      0.04860 CT   
-   1.0 ARG:1HD     0.06870 H1   
-   1.0 ARG:2HD     0.06870 H1   
-   1.0 ARG:NE     -0.52950 N2   
-   1.0 ARG:HE      0.34560 H    
-   1.0 ARG:CZ      0.80760 CA   
-   1.0 ARG:NH1    -0.86270 N2   
-   1.0 ARG:1HH1    0.44780 H    
-   1.0 ARG:2HH1    0.44780 H    
-   1.0 ARG:NH2    -0.86270 N2   
-   1.0 ARG:1HH2    0.44780 H    
-   1.0 ARG:2HH2    0.44780 H    
-   1.0 ARG:C       0.73410 C    
-   1.0 ARG:O      -0.58940 O    
-   1.0 HIS:N      -0.34790 N    
-   1.0 HIS:H       0.27470 H    
-   1.0 HIS:CA     -0.13540 CT   
-   1.0 HIS:HA      0.12120 H1   
-   1.0 HIS:CB     -0.04140 CT   
-   1.0 HIS:1HB     0.08100 HC   
-   1.0 HIS:2HB     0.08100 HC   
-   1.0 HIS:CG     -0.00120 CC   
-   1.0 HIS:ND1    -0.15130 NA   
-   1.0 HIS:HD1     0.38660 H    
-   1.0 HIS:CE1    -0.01700 CR   
-   1.0 HIS:HE1     0.26810 H5   
-   1.0 HIS:NE2    -0.17180 NA   
-   1.0 HIS:CD2    -0.11410 CW   
-   1.0 HIS:HD2     0.23170 H4   
-   1.0 HIS:C       0.73410 C    
-   1.0 HIS:O      -0.58940 O    
-   1.0 HIS:N      -0.34790 N    
-   1.0 HIS:H       0.27470 H    
-   1.0 HIS:CA     -0.13540 CT   
-   1.0 HIS:HA      0.12120 H1   
-   1.0 HIS:CB     -0.04140 CT   
-   1.0 HIS:1HB     0.08100 HC   
-   1.0 HIS:2HB     0.08100 HC   
-   1.0 HIS:CG     -0.00120 CC   
-   1.0 HIS:ND1    -0.15130 NA   
-   1.0 HIS:CE1    -0.01700 CR   
-   1.0 HIS:HE1     0.26810 H5   
-   1.0 HIS:NE2    -0.17180 NA   
-   1.0 HIS:HE2     0.39110 H    
-   1.0 HIS:CD2    -0.11410 CW   
-   1.0 HIS:HD2     0.23170 H4   
-   1.0 HIS:C       0.73410 C    
-   1.0 HIS:O      -0.58940 O    
-   1.0 HIS:N      -0.34790 N    
-   1.0 HIS:H       0.27470 H    
-   1.0 HIS:CA     -0.13540 CT   
-   1.0 HIS:HA      0.12120 H1   
-   1.0 HIS:CB     -0.04140 CT   
-   1.0 HIS:1HB     0.08100 HC   
-   1.0 HIS:2HB     0.08100 HC   
-   1.0 HIS:CG     -0.00120 CC   
-   1.0 HIS:ND1    -0.15130 NA   
-   1.0 HIS:HD1     0.38660 H    
-   1.0 HIS:CE1    -0.01700 CR   
-   1.0 HIS:HE1     0.26810 H5   
-   1.0 HIS:NE2    -0.17180 NA   
-   1.0 HIS:HE2     0.39110 H    
-   1.0 HIS:CD2    -0.11410 CW   
-   1.0 HIS:HD2     0.23170 H4   
-   1.0 HIS:C       0.73410 C    
-   1.0 HIS:O      -0.58940 O    
-   1.0 TRP:N      -0.41570 N    
-   1.0 TRP:H       0.27190 H    
-   1.0 TRP:CA     -0.02750 CT   
-   1.0 TRP:HA      0.11230 H1   
-   1.0 TRP:CB     -0.00500 CT   
-   1.0 TRP:1HB     0.03390 HC   
-   1.0 TRP:2HB     0.03390 HC   
-   1.0 TRP:CG     -0.14150 C*   
-   1.0 TRP:CD1    -0.16380 CW   
-   1.0 TRP:HD1     0.20620 H4   
-   1.0 TRP:NE1    -0.34180 NA   
-   1.0 TRP:HE1     0.34120 H    
-   1.0 TRP:CE2     0.13800 CN   
-   1.0 TRP:CZ2    -0.26010 CA   
-   1.0 TRP:HZ2     0.15720 HA   
-   1.0 TRP:CH2    -0.11340 CA   
-   1.0 TRP:HH2     0.14170 HA   
-   1.0 TRP:CZ3    -0.19720 CA   
-   1.0 TRP:HZ3     0.14470 HA   
-   1.0 TRP:CE3    -0.23870 CA   
-   1.0 TRP:HE3     0.17000 HA   
-   1.0 TRP:CD2     0.12430 CB   
-   1.0 TRP:C       0.59730 C    
-   1.0 TRP:O      -0.56790 O    
-   1.0 PHE:N      -0.41570 N    
-   1.0 PHE:H       0.27190 H    
-   1.0 PHE:CA     -0.00240 CT   
-   1.0 PHE:HA      0.09780 H1   
-   1.0 PHE:CB     -0.03430 CT   
-   1.0 PHE:1HB     0.02950 HC   
-   1.0 PHE:2HB     0.02950 HC   
-   1.0 PHE:CG      0.01180 CA   
-   1.0 PHE:CD1    -0.12560 CA   
-   1.0 PHE:HD1     0.13300 HA   
-   1.0 PHE:CE1    -0.17040 CA   
-   1.0 PHE:HE1     0.14300 HA   
-   1.0 PHE:CZ     -0.10720 CA   
-   1.0 PHE:HZ      0.12970 HA   
-   1.0 PHE:CE2    -0.17040 CA   
-   1.0 PHE:HE2     0.14300 HA   
-   1.0 PHE:CD2    -0.12560 CA   
-   1.0 PHE:HD2     0.13300 HA   
-   1.0 PHE:C       0.59730 C    
-   1.0 PHE:O      -0.56790 O    
-   1.0 TYR:N      -0.41570 N    
-   1.0 TYR:H       0.27190 H    
-   1.0 TYR:CA     -0.00140 CT   
-   1.0 TYR:HA      0.08760 H1   
-   1.0 TYR:CB     -0.01520 CT   
-   1.0 TYR:1HB     0.02950 HC   
-   1.0 TYR:2HB     0.02950 HC   
-   1.0 TYR:CG     -0.00110 CA   
-   1.0 TYR:CD1    -0.19060 CA   
-   1.0 TYR:HD1     0.16990 HA   
-   1.0 TYR:CE1    -0.23410 CA   
-   1.0 TYR:HE1     0.16560 HA   
-   1.0 TYR:CZ      0.32260 C    
-   1.0 TYR:OH     -0.55790 OH   
-   1.0 TYR:HH      0.39920 HO   
-   1.0 TYR:CE2    -0.23410 CA   
-   1.0 TYR:HE2     0.16560 HA   
-   1.0 TYR:CD2    -0.19060 CA   
-   1.0 TYR:HD2     0.16990 HA   
-   1.0 TYR:C       0.59730 C    
-   1.0 TYR:O      -0.56790 O    
-   1.0 GLU:N      -0.51630 N    
-   1.0 GLU:H       0.29360 H    
-   1.0 GLU:CA      0.03970 CT   
-   1.0 GLU:HA      0.11050 H1   
-   1.0 GLU:CB      0.05600 CT   
-   1.0 GLU:1HB    -0.01730 HC   
-   1.0 GLU:2HB    -0.01730 HC   
-   1.0 GLU:CG      0.01360 CT   
-   1.0 GLU:1HG    -0.04250 HC   
-   1.0 GLU:2HG    -0.04250 HC   
-   1.0 GLU:CD      0.80540 C    
-   1.0 GLU:OE1    -0.81880 O2   
-   1.0 GLU:OE2    -0.81880 O2   
-   1.0 GLU:C       0.53660 C    
-   1.0 GLU:O      -0.58190 O    
-   1.0 ASP:N      -0.51630 N    
-   1.0 ASP:H       0.29360 H    
-   1.0 ASP:CA      0.03810 CT   
-   1.0 ASP:HA      0.08800 H1   
-   1.0 ASP:CB     -0.03030 CT   
-   1.0 ASP:1HB    -0.01220 HC   
-   1.0 ASP:2HB    -0.01220 HC   
-   1.0 ASP:CG      0.79940 C    
-   1.0 ASP:OD1    -0.80140 O2   
-   1.0 ASP:OD2    -0.80140 O2   
-   1.0 ASP:C       0.53660 C    
-   1.0 ASP:O      -0.58190 O    
-   1.0 LYS:N      -0.34790 N    
-   1.0 LYS:H       0.27470 H    
-   1.0 LYS:CA     -0.24000 CT   
-   1.0 LYS:HA      0.14260 H1   
-   1.0 LYS:CB     -0.00940 CT   
-   1.0 LYS:1HB     0.03620 HC   
-   1.0 LYS:2HB     0.03620 HC   
-   1.0 LYS:CG      0.01870 CT   
-   1.0 LYS:1HG     0.01030 HC   
-   1.0 LYS:2HG     0.01030 HC   
-   1.0 LYS:CD     -0.04790 CT   
-   1.0 LYS:1HD     0.06210 HC   
-   1.0 LYS:2HD     0.06210 HC   
-   1.0 LYS:CE     -0.01430 CT   
-   1.0 LYS:1HE     0.11350 HP   
-   1.0 LYS:2HE     0.11350 HP   
-   1.0 LYS:NZ     -0.38540 N3   
-   1.0 LYS:1HZ     0.34000 H    
-   1.0 LYS:2HZ     0.34000 H    
-   1.0 LYS:3HZ     0.34000 H    
-   1.0 LYS:C       0.73410 C    
-   1.0 LYS:O      -0.58940 O    
-   1.0 LYN:N      -0.41570 N    
-   1.0 LYN:H       0.27190 H    
-   1.0 LYN:CA     -0.07206 CT   
-   1.0 LYN:HA      0.09940 H1   
-   1.0 LYN:CB     -0.04845 CT   
-   1.0 LYN:HB2     0.03400 HC   
-   1.0 LYN:HB3     0.03400 HC   
-   1.0 LYN:CG      0.06612 CT   
-   1.0 LYN:HG2     0.01041 HC   
-   1.0 LYN:HG3     0.01041 HC   
-   1.0 LYN:CD     -0.03768 CT   
-   1.0 LYN:HD2     0.01155 HC   
-   1.0 LYN:HD3     0.01155 HC   
-   1.0 LYN:CE      0.32604 CT   
-   1.0 LYN:HE2    -0.03358 HP   
-   1.0 LYN:HE3    -0.03358 HP   
-   1.0 LYN:NZ     -1.03581 N3   
-   1.0 LYN:HZ2     0.38604 H    
-   1.0 LYN:HZ3     0.38604 H    
-   1.0 LYN:C       0.59730 C    
-   1.0 LYN:O      -0.56790 O    
-   1.0 PRO:N      -0.25480 N    
-   1.0 PRO:CD      0.01920 CT   
-   1.0 PRO:1HD     0.03910 H1   
-   1.0 PRO:2HD     0.03910 H1   
-   1.0 PRO:CG      0.01890 CT   
-   1.0 PRO:1HG     0.02130 HC   
-   1.0 PRO:2HG     0.02130 HC   
-   1.0 PRO:CB     -0.00700 CT   
-   1.0 PRO:1HB     0.02530 HC   
-   1.0 PRO:2HB     0.02530 HC   
-   1.0 PRO:CA     -0.02660 CT   
-   1.0 PRO:HA      0.06410 H1   
-   1.0 PRO:C       0.58960 C    
-   1.0 PRO:O      -0.57480 O    
-   1.0 CYS:N      -0.41570 N    
-   1.0 CYS:H       0.27190 H    
-   1.0 CYS:CA      0.02130 CT   
-   1.0 CYS:HA      0.11240 H1   
-   1.0 CYS:CB     -0.12310 CT   
-   1.0 CYS:1HB     0.11120 H1   
-   1.0 CYS:2HB     0.11120 H1   
-   1.0 CYS:SG     -0.31190 SH   
-   1.0 CYS:HG      0.19330 HS   
-   1.0 CYS:C       0.59730 C    
-   1.0 CYS:O      -0.56790 O    
-   1.0 CYM:N      -0.46300 N    
-   1.0 CYM:HN      0.25200 H    
-   1.0 CYM:CA      0.03500 CT   
-   1.0 CYM:HA      0.04800 H1   
-   1.0 CYM:CB     -0.73600 CT   
-   1.0 CYM:HB3     0.24400 H1   
-   1.0 CYM:HB2     0.24400 H1   
-   1.0 CYM:SG     -0.73600 SH   
-   1.0 CYM:C       0.61600 C    
-   1.0 CYM:O      -0.50400 O    
-   1.0 CYS-S:N    -0.41570 N    
-   1.0 CYS-S:H     0.27190 H    
-   1.0 CYS-S:CA    0.04290 CT   
-   1.0 CYS-S:HA    0.07660 H1   
-   1.0 CYS-S:CB   -0.07900 CT   
-   1.0 CYS-S:1HB   0.09100 H1   
-   1.0 CYS-S:2HB   0.09100 H1   
-   1.0 CYS-S:SG   -0.10810 S    
-   1.0 CYS-S:C     0.59730 C    
-   1.0 CYS-S:O    -0.56790 O    
-   1.0 MET:N      -0.41570 N    
-   1.0 MET:H       0.27190 H    
-   1.0 MET:CA     -0.02370 CT   
-   1.0 MET:HA      0.08800 H1   
-   1.0 MET:CB      0.03420 CT   
-   1.0 MET:1HB     0.02410 HC   
-   1.0 MET:2HB     0.02410 HC   
-   1.0 MET:CG      0.00180 CT   
-   1.0 MET:1HG     0.04400 H1   
-   1.0 MET:2HG     0.04400 H1   
-   1.0 MET:SD     -0.27370 S    
-   1.0 MET:CE     -0.05360 CT   
-   1.0 MET:1HE     0.06840 H1   
-   1.0 MET:2HE     0.06840 H1   
-   1.0 MET:3HE     0.06840 H1   
-   1.0 MET:C       0.59730 C    
-   1.0 MET:O      -0.56790 O    
-   1.0 ACE:1HH3    0.11230 HC   
-   1.0 ACE:CH3    -0.36620 CT   
-   1.0 ACE:2HH3    0.11230 HC   
-   1.0 ACE:3HH3    0.11230 HC   
-   1.0 ACE:C       0.59720 C    
-   1.0 ACE:O      -0.56790 O    
-   1.0 HOH:1H      0.41700 HW   
-   1.0 HOH:O      -0.83400 OW   
-   1.0 HOH:2H      0.41700 HW   
-   1.0 HOH:H1      0.41700 HW   
-   1.0 HOH:O      -0.83400 OW   
-   1.0 HOH:H2      0.41700 HW   
-   1.0 WAT:1H      0.41700 HW   
-   1.0 WAT:O      -0.83400 OW   
-   1.0 WAT:2H      0.41700 HW   
-   1.0 ASH:N      -0.41570 N    
-   1.0 ASH:H       0.27190 H    
-   1.0 ASH:CA      0.03410 CT   
-   1.0 ASH:HA      0.08640 H1   
-   1.0 ASH:CB     -0.03160 CT   
-   1.0 ASH:HB2     0.04880 HC   
-   1.0 ASH:HB3     0.04880 HC   
-   1.0 ASH:CG      0.64620 C    
-   1.0 ASH:OD1    -0.55540 O    
-   1.0 ASH:OD2    -0.63760 OH   
-   1.0 ASH:HD2     0.47470 HO   
-   1.0 ASH:C       0.59730 C    
-   1.0 ASH:O      -0.56790 O    
-   1.0 GLH:N      -0.41570 N    
-   1.0 GLH:H       0.27190 H    
-   1.0 GLH:CA      0.01450 CT   
-   1.0 GLH:HA      0.07790 H1   
-   1.0 GLH:CB     -0.00710 CT   
-   1.0 GLH:HB2     0.02560 HC   
-   1.0 GLH:HB3     0.02560 HC   
-   1.0 GLH:CG     -0.01740 CT   
-   1.0 GLH:HG2     0.04300 HC   
-   1.0 GLH:HG3     0.04300 HC   
-   1.0 GLH:CD      0.68010 C    
-   1.0 GLH:OE1    -0.58380 O    
-   1.0 GLH:OE2    -0.65110 OH   
-   1.0 GLH:HE2     0.46410 HO   
-   1.0 GLH:C       0.59730 C    
-   1.0 GLH:O      -0.56790 O    
-   1.0 CIP:NA+     1.00000 IP   
-   1.0 CIM:CL-    -1.00000 IM   
-   1.0 ALA-N:N     0.14140 N3   
-   1.0 ALA-N:1H    0.19970 H    
-   1.0 ALA-N:2H    0.19970 H    
-   1.0 ALA-N:3H    0.19970 H    
-   1.0 ALA-N:CA    0.09620 CT   
-   1.0 ALA-N:HA    0.08890 HP   
-   1.0 ALA-N:CB   -0.05970 CT   
-   1.0 ALA-N:1HB   0.03000 HC   
-   1.0 ALA-N:2HB   0.03000 HC   
-   1.0 ALA-N:3HB   0.03000 HC   
-   1.0 ALA-N:C     0.61630 C    
-   1.0 ALA-N:O    -0.57220 O    
-   1.0 GLY-N:N     0.29430 N3   
-   1.0 GLY-N:1H    0.16420 H    
-   1.0 GLY-N:2H    0.16420 H    
-   1.0 GLY-N:3H    0.16420 H    
-   1.0 GLY-N:CA   -0.01000 CT   
-   1.0 GLY-N:1HA   0.08950 HP   
-   1.0 GLY-N:2HA   0.08950 HP   
-   1.0 GLY-N:C     0.61630 C    
-   1.0 GLY-N:O    -0.57220 O    
-   1.0 SER-N:N     0.18490 N3   
-   1.0 SER-N:1H    0.18980 H    
-   1.0 SER-N:2H    0.18980 H    
-   1.0 SER-N:3H    0.18980 H    
-   1.0 SER-N:CA    0.05670 CT   
-   1.0 SER-N:HA    0.07820 HP   
-   1.0 SER-N:CB    0.25960 CT   
-   1.0 SER-N:1HB   0.02730 H1   
-   1.0 SER-N:2HB   0.02730 H1   
-   1.0 SER-N:OG   -0.67140 OH   
-   1.0 SER-N:HG    0.42390 HO   
-   1.0 SER-N:C     0.61630 C    
-   1.0 SER-N:O    -0.57220 O    
-   1.0 THR-N:N     0.18120 N3   
-   1.0 THR-N:1H    0.19340 H    
-   1.0 THR-N:2H    0.19340 H    
-   1.0 THR-N:3H    0.19340 H    
-   1.0 THR-N:CA    0.00340 CT   
-   1.0 THR-N:HA    0.10870 HP   
-   1.0 THR-N:CB    0.45140 CT   
-   1.0 THR-N:HB   -0.03230 H1   
-   1.0 THR-N:CG2  -0.25540 CT   
-   1.0 THR-N:1HG2  0.06270 HC   
-   1.0 THR-N:2HG2  0.06270 HC   
-   1.0 THR-N:3HG2  0.06270 HC   
-   1.0 THR-N:OG1  -0.67640 OH   
-   1.0 THR-N:HG1   0.40700 HO   
-   1.0 THR-N:C     0.61630 C    
-   1.0 THR-N:O    -0.57220 O    
-   1.0 LEU-N:N     0.10100 N3   
-   1.0 LEU-N:1H    0.21480 H    
-   1.0 LEU-N:2H    0.21480 H    
-   1.0 LEU-N:3H    0.21480 H    
-   1.0 LEU-N:CA    0.01040 CT   
-   1.0 LEU-N:HA    0.10530 HP   
-   1.0 LEU-N:CB   -0.02440 CT   
-   1.0 LEU-N:1HB   0.02560 HC   
-   1.0 LEU-N:2HB   0.02560 HC   
-   1.0 LEU-N:CG    0.34210 CT   
-   1.0 LEU-N:HG   -0.03800 HC   
-   1.0 LEU-N:CD1  -0.41060 CT   
-   1.0 LEU-N:1HD1  0.09800 HC   
-   1.0 LEU-N:2HD1  0.09800 HC   
-   1.0 LEU-N:3HD1  0.09800 HC   
-   1.0 LEU-N:CD2  -0.41040 CT   
-   1.0 LEU-N:1HD2  0.09800 HC   
-   1.0 LEU-N:2HD2  0.09800 HC   
-   1.0 LEU-N:3HD2  0.09800 HC   
-   1.0 LEU-N:C     0.61230 C    
-   1.0 LEU-N:O    -0.57130 O    
-   1.0 ILE-N:N     0.03110 N3   
-   1.0 ILE-N:1H    0.23290 H    
-   1.0 ILE-N:2H    0.23290 H    
-   1.0 ILE-N:3H    0.23290 H    
-   1.0 ILE-N:CA    0.02570 CT   
-   1.0 ILE-N:HA    0.10310 HP   
-   1.0 ILE-N:CB    0.18850 CT   
-   1.0 ILE-N:HB    0.02130 HC   
-   1.0 ILE-N:CG2  -0.37200 CT   
-   1.0 ILE-N:1HG2  0.09470 HC   
-   1.0 ILE-N:2HG2  0.09470 HC   
-   1.0 ILE-N:3HG2  0.09470 HC   
-   1.0 ILE-N:CG1  -0.03870 CT   
-   1.0 ILE-N:1HG1  0.02010 HC   
-   1.0 ILE-N:2HG1  0.02010 HC   
-   1.0 ILE-N:CD1  -0.09080 CT   
-   1.0 ILE-N:1HD1  0.02260 HC   
-   1.0 ILE-N:2HD1  0.02260 HC   
-   1.0 ILE-N:3HD1  0.02260 HC   
-   1.0 ILE-N:C     0.61230 C    
-   1.0 ILE-N:O    -0.57130 O    
-   1.0 VAL-N:N     0.05770 N3   
-   1.0 VAL-N:1H    0.22720 H    
-   1.0 VAL-N:2H    0.22720 H    
-   1.0 VAL-N:3H    0.22720 H    
-   1.0 VAL-N:CA   -0.00540 CT   
-   1.0 VAL-N:HA    0.10930 HP   
-   1.0 VAL-N:CB    0.31960 CT   
-   1.0 VAL-N:HB   -0.02210 HC   
-   1.0 VAL-N:CG1  -0.31290 CT   
-   1.0 VAL-N:1HG1  0.07350 HC   
-   1.0 VAL-N:2HG1  0.07350 HC   
-   1.0 VAL-N:3HG1  0.07350 HC   
-   1.0 VAL-N:CG2  -0.31290 CT   
-   1.0 VAL-N:1HG2  0.07350 HC   
-   1.0 VAL-N:2HG2  0.07350 HC   
-   1.0 VAL-N:3HG2  0.07350 HC   
-   1.0 VAL-N:C     0.61630 C    
-   1.0 VAL-N:O    -0.57220 O    
-   1.0 ASN-N:N     0.18010 N3   
-   1.0 ASN-N:1H    0.19210 H    
-   1.0 ASN-N:2H    0.19210 H    
-   1.0 ASN-N:3H    0.19210 H    
-   1.0 ASN-N:CA    0.03680 CT   
-   1.0 ASN-N:HA    0.12310 HP   
-   1.0 ASN-N:CB   -0.02830 CT   
-   1.0 ASN-N:1HB   0.05150 HC   
-   1.0 ASN-N:2HB   0.05150 HC   
-   1.0 ASN-N:CG    0.58330 C    
-   1.0 ASN-N:OD1  -0.57440 O    
-   1.0 ASN-N:ND2  -0.86340 N    
-   1.0 ASN-N:1HD2  0.40970 H    
-   1.0 ASN-N:2HD2  0.40970 H    
-   1.0 ASN-N:C     0.61630 C    
-   1.0 ASN-N:O    -0.57220 O    
-   1.0 GLN-N:N     0.14930 N3   
-   1.0 GLN-N:1H    0.19960 H    
-   1.0 GLN-N:2H    0.19960 H    
-   1.0 GLN-N:3H    0.19960 H    
-   1.0 GLN-N:CA    0.05360 CT   
-   1.0 GLN-N:HA    0.10150 HP   
-   1.0 GLN-N:CB    0.06510 CT   
-   1.0 GLN-N:1HB   0.00500 HC   
-   1.0 GLN-N:2HB   0.00500 HC   
-   1.0 GLN-N:CG   -0.09030 CT   
-   1.0 GLN-N:1HG   0.03310 HC   
-   1.0 GLN-N:2HG   0.03310 HC   
-   1.0 GLN-N:CD    0.73540 C    
-   1.0 GLN-N:OE1  -0.61330 O    
-   1.0 GLN-N:NE2  -1.00310 N    
-   1.0 GLN-N:1HE2  0.44290 H    
-   1.0 GLN-N:2HE2  0.44290 H    
-   1.0 GLN-N:C     0.61230 C    
-   1.0 GLN-N:O    -0.57130 O    
-   1.0 ARG-N:N     0.13050 N3   
-   1.0 ARG-N:1H    0.20830 H    
-   1.0 ARG-N:2H    0.20830 H    
-   1.0 ARG-N:3H    0.20830 H    
-   1.0 ARG-N:CA   -0.02230 CT   
-   1.0 ARG-N:HA    0.12420 HP   
-   1.0 ARG-N:CB    0.01180 CT   
-   1.0 ARG-N:1HB   0.02260 HC   
-   1.0 ARG-N:2HB   0.02260 HC   
-   1.0 ARG-N:CG    0.02360 CT   
-   1.0 ARG-N:1HG   0.03090 HC   
-   1.0 ARG-N:2HG   0.03090 HC   
-   1.0 ARG-N:CD    0.09350 CT   
-   1.0 ARG-N:1HD   0.05270 H1   
-   1.0 ARG-N:2HD   0.05270 H1   
-   1.0 ARG-N:NE   -0.56500 N2   
-   1.0 ARG-N:HE    0.35920 H    
-   1.0 ARG-N:CZ    0.82810 CA   
-   1.0 ARG-N:NH1  -0.86930 N2   
-   1.0 ARG-N:1HH1  0.44940 H    
-   1.0 ARG-N:2HH1  0.44940 H    
-   1.0 ARG-N:NH2  -0.86930 N2   
-   1.0 ARG-N:1HH2  0.44940 H    
-   1.0 ARG-N:2HH2  0.44940 H    
-   1.0 ARG-N:C     0.72140 C    
-   1.0 ARG-N:O    -0.60130 O    
-   1.0 HIS-N:N     0.25600 N3   
-   1.0 HIS-N:1H    0.17040 H    
-   1.0 HIS-N:2H    0.17040 H    
-   1.0 HIS-N:3H    0.17040 H    
-   1.0 HIS-N:CA    0.05810 CT   
-   1.0 HIS-N:HA    0.10470 HP   
-   1.0 HIS-N:CB    0.04840 CT   
-   1.0 HIS-N:1HB   0.05310 HC   
-   1.0 HIS-N:2HB   0.05310 HC   
-   1.0 HIS-N:CG   -0.02360 CC   
-   1.0 HIS-N:ND1  -0.15100 NA   
-   1.0 HIS-N:HD1   0.38210 H    
-   1.0 HIS-N:CE1  -0.00110 CR   
-   1.0 HIS-N:HE1   0.26450 H5   
-   1.0 HIS-N:NE2  -0.17390 NA   
-   1.0 HIS-N:CD2  -0.14330 CW   
-   1.0 HIS-N:HD2   0.24950 H4   
-   1.0 HIS-N:C     0.72140 C    
-   1.0 HIS-N:O    -0.60130 O    
-   1.0 HIS-N:N     0.25600 N3   
-   1.0 HIS-N:1H    0.17040 H    
-   1.0 HIS-N:2H    0.17040 H    
-   1.0 HIS-N:3H    0.17040 H    
-   1.0 HIS-N:CA    0.05810 CT   
-   1.0 HIS-N:HA    0.10470 HP   
-   1.0 HIS-N:CB    0.04840 CT   
-   1.0 HIS-N:1HB   0.05310 HC   
-   1.0 HIS-N:2HB   0.05310 HC   
-   1.0 HIS-N:CG   -0.02360 CC   
-   1.0 HIS-N:ND1  -0.15100 NA   
-   1.0 HIS-N:CE1  -0.00110 CR   
-   1.0 HIS-N:HE1   0.26450 H5   
-   1.0 HIS-N:NE2  -0.17390 NA   
-   1.0 HIS-N:HE2   0.39210 H    
-   1.0 HIS-N:CD2  -0.14330 CW   
-   1.0 HIS-N:HD2   0.24950 H4   
-   1.0 HIS-N:C     0.72140 C    
-   1.0 HIS-N:O    -0.60130 O    
-   1.0 HIS-N:N     0.25600 N3   
-   1.0 HIS-N:1H    0.17040 H    
-   1.0 HIS-N:2H    0.17040 H    
-   1.0 HIS-N:3H    0.17040 H    
-   1.0 HIS-N:CA    0.05810 CT   
-   1.0 HIS-N:HA    0.10470 HP   
-   1.0 HIS-N:CB    0.04840 CT   
-   1.0 HIS-N:1HB   0.05310 HC   
-   1.0 HIS-N:2HB   0.05310 HC   
-   1.0 HIS-N:CG   -0.02360 CC   
-   1.0 HIS-N:ND1  -0.15100 NA   
-   1.0 HIS-N:HD1   0.38210 H    
-   1.0 HIS-N:CE1  -0.00110 CR   
-   1.0 HIS-N:HE1   0.26450 H5   
-   1.0 HIS-N:NE2  -0.17390 NA   
-   1.0 HIS-N:HE2   0.39210 H    
-   1.0 HIS-N:CD2  -0.14330 CW   
-   1.0 HIS-N:HD2   0.24950 H4   
-   1.0 HIS-N:C     0.72140 C    
-   1.0 HIS-N:O    -0.60130 O    
-   1.0 TRP-N:N     0.19130 N3   
-   1.0 TRP-N:1H    0.18880 H    
-   1.0 TRP-N:2H    0.18880 H    
-   1.0 TRP-N:3H    0.18880 H    
-   1.0 TRP-N:CA    0.04210 CT   
-   1.0 TRP-N:HA    0.11620 HP   
-   1.0 TRP-N:CB    0.05430 CT   
-   1.0 TRP-N:1HB   0.02220 HC   
-   1.0 TRP-N:2HB   0.02220 HC   
-   1.0 TRP-N:CG   -0.16540 C*   
-   1.0 TRP-N:CD1  -0.17880 CW   
-   1.0 TRP-N:HD1   0.21950 H4   
-   1.0 TRP-N:NE1  -0.34440 NA   
-   1.0 TRP-N:HE1   0.34120 H    
-   1.0 TRP-N:CE2   0.15750 CN   
-   1.0 TRP-N:CZ2  -0.27100 CA   
-   1.0 TRP-N:HZ2   0.15890 HA   
-   1.0 TRP-N:CH2  -0.10800 CA   
-   1.0 TRP-N:HH2   0.14110 HA   
-   1.0 TRP-N:CZ3  -0.20340 CA   
-   1.0 TRP-N:HZ3   0.14580 HA   
-   1.0 TRP-N:CE3  -0.22650 CA   
-   1.0 TRP-N:HE3   0.16460 HA   
-   1.0 TRP-N:CD2   0.11320 CB   
-   1.0 TRP-N:C     0.61230 C    
-   1.0 TRP-N:O    -0.57130 O    
-   1.0 PHE-N:N     0.17370 N3   
-   1.0 PHE-N:1H    0.19210 H    
-   1.0 PHE-N:2H    0.19210 H    
-   1.0 PHE-N:3H    0.19210 H    
-   1.0 PHE-N:CA    0.07330 CT   
-   1.0 PHE-N:HA    0.10410 HP   
-   1.0 PHE-N:CB    0.03300 CT   
-   1.0 PHE-N:1HB   0.01040 HC   
-   1.0 PHE-N:2HB   0.01040 HC   
-   1.0 PHE-N:CG    0.00310 CA   
-   1.0 PHE-N:CD1  -0.13920 CA   
-   1.0 PHE-N:HD1   0.13740 HA   
-   1.0 PHE-N:CE1  -0.16020 CA   
-   1.0 PHE-N:HE1   0.14330 HA   
-   1.0 PHE-N:CZ   -0.12080 CA   
-   1.0 PHE-N:HZ    0.13290 HA   
-   1.0 PHE-N:CE2  -0.16030 CA   
-   1.0 PHE-N:HE2   0.14330 HA   
-   1.0 PHE-N:CD2  -0.13910 CA   
-   1.0 PHE-N:HD2   0.13740 HA   
-   1.0 PHE-N:C     0.61230 C    
-   1.0 PHE-N:O    -0.57130 O    
-   1.0 TYR-N:N     0.19400 N3   
-   1.0 TYR-N:1H    0.18730 H    
-   1.0 TYR-N:2H    0.18730 H    
-   1.0 TYR-N:3H    0.18730 H    
-   1.0 TYR-N:CA    0.05700 CT   
-   1.0 TYR-N:HA    0.09830 HP   
-   1.0 TYR-N:CB    0.06590 CT   
-   1.0 TYR-N:1HB   0.01020 HC   
-   1.0 TYR-N:2HB   0.01020 HC   
-   1.0 TYR-N:CG   -0.02050 CA   
-   1.0 TYR-N:CD1  -0.20020 CA   
-   1.0 TYR-N:HD1   0.17200 HA   
-   1.0 TYR-N:CE1  -0.22390 CA   
-   1.0 TYR-N:HE1   0.16500 HA   
-   1.0 TYR-N:CZ    0.31390 C    
-   1.0 TYR-N:OH   -0.55780 OH   
-   1.0 TYR-N:HH    0.40010 HO   
-   1.0 TYR-N:CE2  -0.22390 CA   
-   1.0 TYR-N:HE2   0.16500 HA   
-   1.0 TYR-N:CD2  -0.20020 CA   
-   1.0 TYR-N:HD2   0.17200 HA   
-   1.0 TYR-N:C     0.61230 C    
-   1.0 TYR-N:O    -0.57130 O    
-   1.0 GLU-N:N     0.00170 N3   
-   1.0 GLU-N:1H    0.23910 H    
-   1.0 GLU-N:2H    0.23910 H    
-   1.0 GLU-N:3H    0.23910 H    
-   1.0 GLU-N:CA    0.05880 CT   
-   1.0 GLU-N:HA    0.12020 HP   
-   1.0 GLU-N:CB    0.09090 CT   
-   1.0 GLU-N:1HB  -0.02320 HC   
-   1.0 GLU-N:2HB  -0.02320 HC   
-   1.0 GLU-N:CG   -0.02360 CT   
-   1.0 GLU-N:1HG  -0.03150 HC   
-   1.0 GLU-N:2HG  -0.03150 HC   
-   1.0 GLU-N:CD    0.80870 C    
-   1.0 GLU-N:OE1  -0.81890 O2   
-   1.0 GLU-N:OE2  -0.81890 O2   
-   1.0 GLU-N:C     0.56210 C    
-   1.0 GLU-N:O    -0.58890 O    
-   1.0 ASP-N:N     0.07820 N3   
-   1.0 ASP-N:1H    0.22000 H    
-   1.0 ASP-N:2H    0.22000 H    
-   1.0 ASP-N:3H    0.22000 H    
-   1.0 ASP-N:CA    0.02920 CT   
-   1.0 ASP-N:HA    0.11410 HP   
-   1.0 ASP-N:CB   -0.02350 CT   
-   1.0 ASP-N:1HB  -0.01690 HC   
-   1.0 ASP-N:2HB  -0.01690 HC   
-   1.0 ASP-N:CG    0.81940 C    
-   1.0 ASP-N:OD1  -0.80840 O2   
-   1.0 ASP-N:OD2  -0.80840 O2   
-   1.0 ASP-N:C     0.56210 C    
-   1.0 ASP-N:O    -0.58890 O    
-   1.0 LYS-N:N     0.09660 N3   
-   1.0 LYS-N:1H    0.21650 H    
-   1.0 LYS-N:2H    0.21650 H    
-   1.0 LYS-N:3H    0.21650 H    
-   1.0 LYS-N:CA   -0.00150 CT   
-   1.0 LYS-N:HA    0.11800 HP   
-   1.0 LYS-N:CB    0.02120 CT   
-   1.0 LYS-N:1HB   0.02830 HC   
-   1.0 LYS-N:2HB   0.02830 HC   
-   1.0 LYS-N:CG   -0.00480 CT   
-   1.0 LYS-N:1HG   0.01210 HC   
-   1.0 LYS-N:2HG   0.01210 HC   
-   1.0 LYS-N:CD   -0.06080 CT   
-   1.0 LYS-N:1HD   0.06330 HC   
-   1.0 LYS-N:2HD   0.06330 HC   
-   1.0 LYS-N:CE   -0.01810 CT   
-   1.0 LYS-N:1HE   0.11710 HP   
-   1.0 LYS-N:2HE   0.11710 HP   
-   1.0 LYS-N:NZ   -0.37640 N3   
-   1.0 LYS-N:1HZ   0.33820 H    
-   1.0 LYS-N:2HZ   0.33820 H    
-   1.0 LYS-N:3HZ   0.33820 H    
-   1.0 LYS-N:C     0.72140 C    
-   1.0 LYS-N:O    -0.60130 O    
-   1.0 PRO-N:N    -0.20200 N3
-   1.0 PRO-N:1H    0.31200 H    
-   1.0 PRO-N:2H    0.31200 H    
-   1.0 PRO-N:3H    0.31200 H    
-   1.0 PRO-N:CD   -0.01200 CT   
-   1.0 PRO-N:1HD   0.10000 HP   
-   1.0 PRO-N:2HD   0.10000 HP   
-   1.0 PRO-N:CG   -0.12100 CT   
-   1.0 PRO-N:1HG   0.10000 HC   
-   1.0 PRO-N:2HG   0.10000 HC   
-   1.0 PRO-N:CB   -0.11500 CT   
-   1.0 PRO-N:1HB   0.10000 HC   
-   1.0 PRO-N:2HB   0.10000 HC   
-   1.0 PRO-N:CA    0.10000 CT   
-   1.0 PRO-N:HA    0.10000 HP   
-   1.0 PRO-N:C     0.52600 C    
-   1.0 PRO-N:O    -0.50000 O    
-   1.0 CYS-N:N     0.13250 N3   
-   1.0 CYS-N:1H    0.20230 H    
-   1.0 CYS-N:2H    0.20230 H    
-   1.0 CYS-N:3H    0.20230 H    
-   1.0 CYS-N:CA    0.09270 CT   
-   1.0 CYS-N:HA    0.14110 HP   
-   1.0 CYS-N:CB   -0.11950 CT   
-   1.0 CYS-N:1HB   0.11880 H1   
-   1.0 CYS-N:2HB   0.11880 H1   
-   1.0 CYS-N:SG   -0.32980 SH   
-   1.0 CYS-N:HSG   0.19750 HS   
-   1.0 CYS-N:C     0.61230 C    
-   1.0 CYS-N:O    -0.57130 O    
-   1.0 CYS-NS:N    0.20690 N3   
-   1.0 CYS-NS:1H   0.18150 H    
-   1.0 CYS-NS:2H   0.18150 H    
-   1.0 CYS-NS:3H   0.18150 H    
-   1.0 CYS-NS:CA   0.10550 CT   
-   1.0 CYS-NS:HA   0.09220 HP   
-   1.0 CYS-NS:CB  -0.02770 CT   
-   1.0 CYS-NS:1HB  0.06800 H1   
-   1.0 CYS-NS:2HB  0.06800 H1   
-   1.0 CYS-NS:SG  -0.09840 S    
-   1.0 CYS-NS:C    0.61230 C    
-   1.0 CYS-NS:O   -0.57130 O    
-   1.0 MET-N:N     0.15920 N3   
-   1.0 MET-N:1H    0.19840 H    
-   1.0 MET-N:2H    0.19840 H    
-   1.0 MET-N:3H    0.19840 H    
-   1.0 MET-N:CA    0.02210 CT   
-   1.0 MET-N:HA    0.11160 HP   
-   1.0 MET-N:CB    0.08650 CT   
-   1.0 MET-N:1HB   0.01250 HC   
-   1.0 MET-N:2HB   0.01250 HC   
-   1.0 MET-N:CG    0.03340 CT   
-   1.0 MET-N:1HG   0.02920 H1   
-   1.0 MET-N:2HG   0.02920 H1   
-   1.0 MET-N:SD   -0.27740 S    
-   1.0 MET-N:CE   -0.03410 CT   
-   1.0 MET-N:1HE   0.05970 H1   
-   1.0 MET-N:2HE   0.05970 H1   
-   1.0 MET-N:3HE   0.05970 H1   
-   1.0 MET-N:C     0.61230 C    
-   1.0 MET-N:O    -0.57130 O    
-   1.0 ALA-C:N    -0.38210 N    
-   1.0 ALA-C:H     0.26810 H    
-   1.0 ALA-C:CA   -0.17470 CT   
-   1.0 ALA-C:HA    0.10670 H1   
-   1.0 ALA-C:CB   -0.20930 CT   
-   1.0 ALA-C:1HB   0.07640 HC   
-   1.0 ALA-C:2HB   0.07640 HC   
-   1.0 ALA-C:3HB   0.07640 HC   
-   1.0 ALA-C:C     0.77310 C    
-   1.0 ALA-C:O    -0.80550 O2   
-   1.0 ALA-C:OXT  -0.80550 O2   
-   1.0 GLY-C:N    -0.38210 N    
-   1.0 GLY-C:H     0.26810 H    
-   1.0 GLY-C:CA   -0.24930 CT   
-   1.0 GLY-C:1HA   0.10560 H1   
-   1.0 GLY-C:2HA   0.10560 H1   
-   1.0 GLY-C:C     0.72310 C    
-   1.0 GLY-C:O    -0.78550 O2   
-   1.0 GLY-C:OXT  -0.78550 O2   
-   1.0 SER-C:N    -0.38210 N    
-   1.0 SER-C:H     0.26810 H    
-   1.0 SER-C:CA   -0.27220 CT   
-   1.0 SER-C:HA    0.13040 H1   
-   1.0 SER-C:CB    0.11230 CT   
-   1.0 SER-C:1HB   0.08130 H1   
-   1.0 SER-C:2HB   0.08130 H1   
-   1.0 SER-C:OG   -0.65140 OH   
-   1.0 SER-C:HG    0.44740 HO   
-   1.0 SER-C:C     0.81130 C    
-   1.0 SER-C:O    -0.81320 O2   
-   1.0 SER-C:OXT  -0.81320 O2   
-   1.0 THR-C:N    -0.38210 N    
-   1.0 THR-C:H     0.26810 H    
-   1.0 THR-C:CA   -0.24200 CT   
-   1.0 THR-C:HA    0.12070 H1   
-   1.0 THR-C:CB    0.30250 CT   
-   1.0 THR-C:HB    0.00780 H1   
-   1.0 THR-C:CG2  -0.18530 CT   
-   1.0 THR-C:1HG2  0.05860 HC   
-   1.0 THR-C:2HG2  0.05860 HC   
-   1.0 THR-C:3HG2  0.05860 HC   
-   1.0 THR-C:OG1  -0.64960 OH   
-   1.0 THR-C:HG1   0.41190 HO   
-   1.0 THR-C:C     0.78100 C    
-   1.0 THR-C:O    -0.80440 O2   
-   1.0 THR-C:OXT  -0.80440 O2   
-   1.0 LEU-C:N    -0.38210 N    
-   1.0 LEU-C:H     0.26810 H    
-   1.0 LEU-C:CA   -0.28470 CT   
-   1.0 LEU-C:HA    0.13460 H1   
-   1.0 LEU-C:CB   -0.24690 CT   
-   1.0 LEU-C:1HB   0.09740 HC   
-   1.0 LEU-C:2HB   0.09740 HC   
-   1.0 LEU-C:CG    0.37060 CT   
-   1.0 LEU-C:HG   -0.03740 HC   
-   1.0 LEU-C:CD1  -0.41630 CT   
-   1.0 LEU-C:1HD1  0.10380 HC   
-   1.0 LEU-C:2HD1  0.10380 HC   
-   1.0 LEU-C:3HD1  0.10380 HC   
-   1.0 LEU-C:CD2  -0.41630 CT   
-   1.0 LEU-C:1HD2  0.10380 HC   
-   1.0 LEU-C:2HD2  0.10380 HC   
-   1.0 LEU-C:3HD2  0.10380 HC   
-   1.0 LEU-C:C     0.83260 C    
-   1.0 LEU-C:O    -0.81990 O2   
-   1.0 LEU-C:OXT  -0.81990 O2   
-   1.0 ILE-C:N    -0.38210 N    
-   1.0 ILE-C:H     0.26810 H    
-   1.0 ILE-C:CA   -0.31000 CT   
-   1.0 ILE-C:HA    0.13750 H1   
-   1.0 ILE-C:CB    0.03630 CT   
-   1.0 ILE-C:HB    0.07660 HC   
-   1.0 ILE-C:CG2  -0.34980 CT   
-   1.0 ILE-C:1HG2  0.10210 HC   
-   1.0 ILE-C:2HG2  0.10210 HC   
-   1.0 ILE-C:3HG2  0.10210 HC   
-   1.0 ILE-C:CG1  -0.03230 CT   
-   1.0 ILE-C:1HG1  0.03210 HC   
-   1.0 ILE-C:2HG1  0.03210 HC   
-   1.0 ILE-C:CD1  -0.06990 CT   
-   1.0 ILE-C:1HD1  0.01960 HC   
-   1.0 ILE-C:2HD1  0.01960 HC   
-   1.0 ILE-C:3HD1  0.01960 HC   
-   1.0 ILE-C:C     0.83430 C    
-   1.0 ILE-C:O    -0.81900 O2   
-   1.0 ILE-C:OXT  -0.81900 O2   
-   1.0 NME-C:N      -0.41570 N    
-   1.0 NME-C:H       0.27190 H    
-   1.0 NME-C:CH3    -0.14900 CT   
-   1.0 NME-C:1HH3    0.09760 H1   
-   1.0 NME-C:2HH3    0.09760 H1   
-   1.0 NME-C:3HH3    0.09760 H1   
-   1.0 VAL-C:N    -0.38210 N    
-   1.0 VAL-C:H     0.26810 H    
-   1.0 VAL-C:CA   -0.34380 CT   
-   1.0 VAL-C:HA    0.14380 H1   
-   1.0 VAL-C:CB    0.19400 CT   
-   1.0 VAL-C:HB    0.03080 HC   
-   1.0 VAL-C:CG1  -0.30640 CT   
-   1.0 VAL-C:1HG1  0.08360 HC   
-   1.0 VAL-C:2HG1  0.08360 HC   
-   1.0 VAL-C:3HG1  0.08360 HC   
-   1.0 VAL-C:CG2  -0.30640 CT   
-   1.0 VAL-C:1HG2  0.08360 HC   
-   1.0 VAL-C:2HG2  0.08360 HC   
-   1.0 VAL-C:3HG2  0.08360 HC   
-   1.0 VAL-C:C     0.83500 C    
-   1.0 VAL-C:O    -0.81730 O2   
-   1.0 VAL-C:OXT  -0.81730 O2   
-   1.0 ASN-C:N    -0.38210 N    
-   1.0 ASN-C:H     0.26810 H    
-   1.0 ASN-C:CA   -0.20800 CT   
-   1.0 ASN-C:HA    0.13580 H1   
-   1.0 ASN-C:CB   -0.22990 CT   
-   1.0 ASN-C:1HB   0.10230 HC   
-   1.0 ASN-C:2HB   0.10230 HC   
-   1.0 ASN-C:CG    0.71530 C    
-   1.0 ASN-C:OD1  -0.60100 O    
-   1.0 ASN-C:ND2  -0.90840 N    
-   1.0 ASN-C:1HD2  0.41500 H    
-   1.0 ASN-C:2HD2  0.41500 H    
-   1.0 ASN-C:C     0.80500 C    
-   1.0 ASN-C:O    -0.81470 O2   
-   1.0 ASN-C:OXT  -0.81470 O2   
-   1.0 GLN-C:N    -0.38210 N    
-   1.0 GLN-C:H     0.26810 H    
-   1.0 GLN-C:CA   -0.22480 CT   
-   1.0 GLN-C:HA    0.12320 H1   
-   1.0 GLN-C:CB   -0.06640 CT   
-   1.0 GLN-C:1HB   0.04520 HC   
-   1.0 GLN-C:2HB   0.04520 HC   
-   1.0 GLN-C:CG   -0.02100 CT   
-   1.0 GLN-C:1HG   0.02030 HC   
-   1.0 GLN-C:2HG   0.02030 HC   
-   1.0 GLN-C:CD    0.70930 C    
-   1.0 GLN-C:OE1  -0.60980 O    
-   1.0 GLN-C:NE2  -0.95740 N    
-   1.0 GLN-C:1HE2  0.43040 H    
-   1.0 GLN-C:2HE2  0.43040 H    
-   1.0 GLN-C:C     0.77750 C    
-   1.0 GLN-C:O    -0.80420 O2   
-   1.0 GLN-C:OXT  -0.80420 O2   
-   1.0 ARG-C:N    -0.34810 N    
-   1.0 ARG-C:H     0.27640 H    
-   1.0 ARG-C:CA   -0.30680 CT   
-   1.0 ARG-C:HA    0.14470 H1   
-   1.0 ARG-C:CB   -0.03740 CT   
-   1.0 ARG-C:1HB   0.03710 HC   
-   1.0 ARG-C:2HB   0.03710 HC   
-   1.0 ARG-C:CG    0.07440 CT   
-   1.0 ARG-C:1HG   0.01850 HC   
-   1.0 ARG-C:2HG   0.01850 HC   
-   1.0 ARG-C:CD    0.11140 CT   
-   1.0 ARG-C:1HD   0.04680 H1   
-   1.0 ARG-C:2HD   0.04680 H1   
-   1.0 ARG-C:NE   -0.55640 N2   
-   1.0 ARG-C:HE    0.34790 H    
-   1.0 ARG-C:CZ    0.83680 CA   
-   1.0 ARG-C:NH1  -0.87370 N2   
-   1.0 ARG-C:1HH1  0.44930 H    
-   1.0 ARG-C:2HH1  0.44930 H    
-   1.0 ARG-C:NH2  -0.87370 N2   
-   1.0 ARG-C:1HH2  0.44930 H    
-   1.0 ARG-C:2HH2  0.44930 H    
-   1.0 ARG-C:C     0.85570 C    
-   1.0 ARG-C:O    -0.82660 O2   
-   1.0 ARG-C:OXT  -0.82660 O2   
-   1.0 HIS-C:N    -0.34810 N    
-   1.0 HIS-C:H     0.27640 H    
-   1.0 HIS-C:CA   -0.14450 CT   
-   1.0 HIS-C:HA    0.11150 H1   
-   1.0 HIS-C:CB   -0.08000 CT   
-   1.0 HIS-C:1HB   0.08680 HC   
-   1.0 HIS-C:2HB   0.08680 HC   
-   1.0 HIS-C:CG    0.02980 CC   
-   1.0 HIS-C:ND1  -0.15010 NA   
-   1.0 HIS-C:HD1   0.38830 H    
-   1.0 HIS-C:CE1  -0.02510 CR   
-   1.0 HIS-C:HE1   0.26940 H5   
-   1.0 HIS-C:NE2  -0.16830 NA   
-   1.0 HIS-C:CD2  -0.12560 CW   
-   1.0 HIS-C:HD2   0.23360 H4   
-   1.0 HIS-C:C     0.80320 C    
-   1.0 HIS-C:O    -0.81770 O2   
-   1.0 HIS-C:OXT  -0.81770 O2   
-   1.0 HIS-C:N    -0.34810 N    
-   1.0 HIS-C:H     0.27640 H    
-   1.0 HIS-C:CA   -0.14450 CT   
-   1.0 HIS-C:HA    0.11150 H1   
-   1.0 HIS-C:CB   -0.08000 CT   
-   1.0 HIS-C:1HB   0.08680 HC   
-   1.0 HIS-C:2HB   0.08680 HC   
-   1.0 HIS-C:CG    0.02980 CC   
-   1.0 HIS-C:ND1  -0.15010 NA   
-   1.0 HIS-C:CE1  -0.02510 CR   
-   1.0 HIS-C:HE1   0.26940 H5   
-   1.0 HIS-C:NE2  -0.16830 NA   
-   1.0 HIS-C:HE2   0.39130 H    
-   1.0 HIS-C:CD2  -0.12560 CW   
-   1.0 HIS-C:HD2   0.23360 H4   
-   1.0 HIS-C:C     0.80320 C    
-   1.0 HIS-C:O    -0.81770 O2   
-   1.0 HIS-C:OXT  -0.81770 O2   
-   1.0 HIS-C:N    -0.34810 N    
-   1.0 HIS-C:H     0.27640 H    
-   1.0 HIS-C:CA   -0.14450 CT   
-   1.0 HIS-C:HA    0.11150 H1   
-   1.0 HIS-C:CB   -0.08000 CT   
-   1.0 HIS-C:1HB   0.08680 HC   
-   1.0 HIS-C:2HB   0.08680 HC   
-   1.0 HIS-C:CG    0.02980 CC   
-   1.0 HIS-C:ND1  -0.15010 NA   
-   1.0 HIS-C:HD1   0.38830 H    
-   1.0 HIS-C:CE1  -0.02510 CR   
-   1.0 HIS-C:HE1   0.26940 H5   
-   1.0 HIS-C:NE2  -0.16830 NA   
-   1.0 HIS-C:HE2   0.39130 H    
-   1.0 HIS-C:CD2  -0.12560 CW   
-   1.0 HIS-C:HD2   0.23360 H4   
-   1.0 HIS-C:C     0.80320 C    
-   1.0 HIS-C:O    -0.81770 O2   
-   1.0 HIS-C:OXT  -0.81770 O2   
-   1.0 TRP-C:N    -0.38210 N    
-   1.0 TRP-C:H     0.26810 H    
-   1.0 TRP-C:CA   -0.20840 CT   
-   1.0 TRP-C:HA    0.12720 H1   
-   1.0 TRP-C:CB   -0.07420 CT   
-   1.0 TRP-C:1HB   0.04970 HC   
-   1.0 TRP-C:2HB   0.04970 HC   
-   1.0 TRP-C:CG   -0.07960 C*   
-   1.0 TRP-C:CD1  -0.18080 CW   
-   1.0 TRP-C:HD1   0.20430 H4   
-   1.0 TRP-C:NE1  -0.33160 NA   
-   1.0 TRP-C:HE1   0.34130 H    
-   1.0 TRP-C:CE2   0.12220 CN   
-   1.0 TRP-C:CZ2  -0.25940 CA   
-   1.0 TRP-C:HZ2   0.15670 HA   
-   1.0 TRP-C:CH2  -0.10200 CA   
-   1.0 TRP-C:HH2   0.14010 HA   
-   1.0 TRP-C:CZ3  -0.22870 CA   
-   1.0 TRP-C:HZ3   0.15070 HA   
-   1.0 TRP-C:CE3  -0.18370 CA   
-   1.0 TRP-C:HE3   0.14910 HA   
-   1.0 TRP-C:CD2   0.10780 CB   
-   1.0 TRP-C:C     0.76580 C    
-   1.0 TRP-C:O    -0.80110 O2   
-   1.0 TRP-C:OXT  -0.80110 O2   
-   1.0 PHE-C:N    -0.38210 N    
-   1.0 PHE-C:H     0.26810 H    
-   1.0 PHE-C:CA   -0.18250 CT   
-   1.0 PHE-C:HA    0.10980 H1   
-   1.0 PHE-C:CB   -0.09590 CT   
-   1.0 PHE-C:1HB   0.04430 HC   
-   1.0 PHE-C:2HB   0.04430 HC   
-   1.0 PHE-C:CG    0.05520 CA   
-   1.0 PHE-C:CD1  -0.13000 CA   
-   1.0 PHE-C:HD1   0.14080 HA   
-   1.0 PHE-C:CE1  -0.18470 CA   
-   1.0 PHE-C:HE1   0.14610 HA   
-   1.0 PHE-C:CZ   -0.09440 CA   
-   1.0 PHE-C:HZ    0.12800 HA   
-   1.0 PHE-C:CE2  -0.18470 CA   
-   1.0 PHE-C:HE2   0.14610 HA   
-   1.0 PHE-C:CD2  -0.13000 CA   
-   1.0 PHE-C:HD2   0.14080 HA   
-   1.0 PHE-C:C     0.76600 C    
-   1.0 PHE-C:O    -0.80260 O2   
-   1.0 PHE-C:OXT  -0.80260 O2   
-   1.0 TYR-C:N    -0.38210 N    
-   1.0 TYR-C:H     0.26810 H    
-   1.0 TYR-C:CA   -0.20150 CT   
-   1.0 TYR-C:HA    0.10920 H1   
-   1.0 TYR-C:CB   -0.07520 CT   
-   1.0 TYR-C:1HB   0.04900 HC   
-   1.0 TYR-C:2HB   0.04900 HC   
-   1.0 TYR-C:CG    0.02430 CA   
-   1.0 TYR-C:CD1  -0.19220 CA   
-   1.0 TYR-C:HD1   0.17800 HA   
-   1.0 TYR-C:CE1  -0.24580 CA   
-   1.0 TYR-C:HE1   0.16730 HA   
-   1.0 TYR-C:CZ    0.33950 C    
-   1.0 TYR-C:OH   -0.56430 OH   
-   1.0 TYR-C:HH    0.40170 HO   
-   1.0 TYR-C:CE2  -0.24580 CA   
-   1.0 TYR-C:HE2   0.16730 HA   
-   1.0 TYR-C:CD2  -0.19220 CA   
-   1.0 TYR-C:HD2   0.17800 HA   
-   1.0 TYR-C:C     0.78170 C    
-   1.0 TYR-C:O    -0.80700 O2   
-   1.0 TYR-C:OXT  -0.80700 O2   
-   1.0 GLU-C:N    -0.51920 N    
-   1.0 GLU-C:H     0.30550 H    
-   1.0 GLU-C:CA   -0.20590 CT   
-   1.0 GLU-C:HA    0.13990 H1   
-   1.0 GLU-C:CB    0.00710 CT   
-   1.0 GLU-C:1HB  -0.00780 HC   
-   1.0 GLU-C:2HB  -0.00780 HC   
-   1.0 GLU-C:CG    0.06750 CT   
-   1.0 GLU-C:1HG  -0.05480 HC   
-   1.0 GLU-C:2HG  -0.05480 HC   
-   1.0 GLU-C:CD    0.81830 C    
-   1.0 GLU-C:OE1  -0.82200 O2   
-   1.0 GLU-C:OE2  -0.82200 O2   
-   1.0 GLU-C:C     0.74200 C    
-   1.0 GLU-C:O    -0.79300 O2   
-   1.0 GLU-C:OXT  -0.79300 O2   
-   1.0 ASP-C:N    -0.51920 N    
-   1.0 ASP-C:H     0.30550 H    
-   1.0 ASP-C:CA   -0.18170 CT   
-   1.0 ASP-C:HA    0.10460 H1   
-   1.0 ASP-C:CB   -0.06770 CT   
-   1.0 ASP-C:1HB  -0.02120 HC   
-   1.0 ASP-C:2HB  -0.02120 HC   
-   1.0 ASP-C:CG    0.88510 C    
-   1.0 ASP-C:OD1  -0.81620 O2   
-   1.0 ASP-C:OD2  -0.81620 O2   
-   1.0 ASP-C:C     0.72560 C    
-   1.0 ASP-C:O    -0.78870 O2   
-   1.0 ASP-C:OXT  -0.78870 O2   
-   1.0 LYS-C:N    -0.34810 N    
-   1.0 LYS-C:H     0.27640 H    
-   1.0 LYS-C:CA   -0.29030 CT   
-   1.0 LYS-C:HA    0.14380 H1   
-   1.0 LYS-C:CB   -0.05380 CT   
-   1.0 LYS-C:1HB   0.04820 HC   
-   1.0 LYS-C:2HB   0.04820 HC   
-   1.0 LYS-C:CG    0.02270 CT   
-   1.0 LYS-C:1HG   0.01340 HC   
-   1.0 LYS-C:2HG   0.01340 HC   
-   1.0 LYS-C:CD   -0.03920 CT   
-   1.0 LYS-C:1HD   0.06110 HC   
-   1.0 LYS-C:2HD   0.06110 HC   
-   1.0 LYS-C:CE   -0.01760 CT   
-   1.0 LYS-C:1HE   0.11210 HP   
-   1.0 LYS-C:2HE   0.11210 HP   
-   1.0 LYS-C:NZ   -0.37410 N3   
-   1.0 LYS-C:1HZ   0.33740 H    
-   1.0 LYS-C:2HZ   0.33740 H    
-   1.0 LYS-C:3HZ   0.33740 H    
-   1.0 LYS-C:C     0.84880 C    
-   1.0 LYS-C:O    -0.82520 O2   
-   1.0 LYS-C:OXT  -0.82520 O2   
-   1.0 PRO-C:N    -0.28020 N    
-   1.0 PRO-C:CD    0.04340 CT   
-   1.0 PRO-C:1HD   0.03310 H1   
-   1.0 PRO-C:2HD   0.03310 H1   
-   1.0 PRO-C:CG    0.04660 CT   
-   1.0 PRO-C:1HG   0.01720 HC   
-   1.0 PRO-C:2HG   0.01720 HC   
-   1.0 PRO-C:CB   -0.05430 CT   
-   1.0 PRO-C:1HB   0.03810 HC   
-   1.0 PRO-C:2HB   0.03810 HC   
-   1.0 PRO-C:CA   -0.13360 CT   
-   1.0 PRO-C:HA    0.07760 H1   
-   1.0 PRO-C:C     0.66310 C    
-   1.0 PRO-C:O    -0.76970 O2   
-   1.0 PRO-C:OXT  -0.76970 O2   
-   1.0 CYS-C:N    -0.38210 N    
-   1.0 CYS-C:H     0.26810 H    
-   1.0 CYS-C:CA   -0.16350 CT   
-   1.0 CYS-C:HA    0.13960 H1   
-   1.0 CYS-C:CB   -0.19960 CT   
-   1.0 CYS-C:1HB   0.14370 H1   
-   1.0 CYS-C:2HB   0.14370 H1   
-   1.0 CYS-C:SG   -0.31020 SH   
-   1.0 CYS-C:HSG   0.20680 HS   
-   1.0 CYS-C:C     0.74970 C    
-   1.0 CYS-C:O    -0.79810 O2   
-   1.0 CYS-C:OXT  -0.79810 O2   
-   1.0 CYS-CS:N   -0.38210 N    
-   1.0 CYS-CS:H    0.26810 H    
-   1.0 CYS-CS:CA  -0.13180 CT   
-   1.0 CYS-CS:HA   0.09380 H1   
-   1.0 CYS-CS:CB  -0.19430 CT   
-   1.0 CYS-CS:1HB  0.12280 H1   
-   1.0 CYS-CS:2HB  0.12280 H1   
-   1.0 CYS-CS:SG  -0.05290 S    
-   1.0 CYS-CS:C    0.76180 C    
-   1.0 CYS-CS:O   -0.80410 O2   
-   1.0 CYS-CS:OXT -0.80410 O2   
-   1.0 MET-C:N    -0.38210 N    
-   1.0 MET-C:H     0.26810 H    
-   1.0 MET-C:CA   -0.25970 CT   
-   1.0 MET-C:HA    0.12770 H1   
-   1.0 MET-C:CB   -0.02360 CT   
-   1.0 MET-C:1HB   0.04800 HC   
-   1.0 MET-C:2HB   0.04800 HC   
-   1.0 MET-C:CG    0.04920 CT   
-   1.0 MET-C:1HG   0.03170 H1   
-   1.0 MET-C:2HG   0.03170 H1   
-   1.0 MET-C:SD   -0.26920 S    
-   1.0 MET-C:CE   -0.03760 CT   
-   1.0 MET-C:1HE   0.06250 H1   
-   1.0 MET-C:2HE   0.06250 H1   
-   1.0 MET-C:3HE   0.06250 H1   
-   1.0 MET-C:C     0.80130 C    
-   1.0 MET-C:O    -0.81050 O2   
-   1.0 MET-C:OXT  -0.81050 O2   
-   1.0 CA:CA       2.00000 C0
-   1.0 MG:MG       2.00000 MG
-   1.0 CH4-M:C       0.00000 CT
-   1.0 CH4-M:1H      0.00000 H1
-   1.0 CH4-M:2H      0.00000 H1
-   1.0 CH4-M:3H      0.00000 H1
-   1.0 CH4-M:4H      0.00000 H1
-   1.0 PCA:N      -0.720984 N
-   1.0 PCA:H       0.374677 H
-   1.0 PCA:CA     -0.025874 CT
-   1.0 PCA:C       0.865161 C
-   1.0 PCA:O      -0.798202 O
-   1.0 PCA:CB      0.114954 CT
-   1.0 PCA:CG     -0.126748 CT
-   1.0 PCA:CD      0.770356 C
-   1.0 PCA:OE     -0.682912 O
-   1.0 PCA:HA      0.039708 H1
-   1.0 PCA:1HB     0.000266 HC
-   1.0 PCA:2HB    -0.031861 HC
-   1.0 PCA:1HG     0.034072 HC
-   1.0 PCA:2HG     0.025655 HC
-   1.0 PCA:OXT    -0.838268 O
-   1.0 PCA-N:N      -0.720984 N
-   1.0 PCA-N:H       0.374677 H
-   1.0 PCA-N:CA     -0.025874 CT
-   1.0 PCA-N:C       0.865161 C
-   1.0 PCA-N:O      -0.798202 O
-   1.0 PCA-N:CB      0.114954 CT
-   1.0 PCA-N:CG     -0.126748 CT
-   1.0 PCA-N:CD      0.770356 C
-   1.0 PCA-N:OE     -0.682912 O
-   1.0 PCA-N:HA      0.039708 H1
-   1.0 PCA-N:1HB     0.000266 HC
-   1.0 PCA-N:2HB    -0.031861 HC
-   1.0 PCA-N:1HG     0.034072 HC
-   1.0 PCA-N:2HG     0.025655 HC
-   1.0 PCA-M:N      -0.720984 N
-   1.0 PCA-M:H       0.374677 H
-   1.0 PCA-M:CA     -0.025874 CT
-   1.0 PCA-M:C       0.865161 C
-   1.0 PCA-M:O      -0.798202 O
-   1.0 PCA-M:CB      0.114954 CT
-   1.0 PCA-M:CG     -0.126748 CT
-   1.0 PCA-M:CD      0.770356 C
-   1.0 PCA-M:OE     -0.682912 O
-   1.0 PCA-M:HA      0.039708 H1
-   1.0 PCA-M:1HB     0.000266 HC
-   1.0 PCA-M:2HB    -0.031861 HC
-   1.0 PCA-M:1HG     0.034072 HC
-   1.0 PCA-M:2HG     0.025655 HC
-   1.0 PCA-M:OXT    -0.838268 O
--- a/CADDSuite/data/QSAR/atomic_electron_affinities.data	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,88 +0,0 @@
-# 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
--- a/CADDSuite/data/QSAR/atomic_ionization_potentials.data	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,73 +0,0 @@
-# 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
--- a/CADDSuite/data/QSAR/atomic_polarizabilities.data	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,101 +0,0 @@
-# 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
-
--- a/CADDSuite/data/QSAR/dragon_descriptors.txt	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1665 +0,0 @@
-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
--- a/CADDSuite/data/XRAY/spacegroups.dat	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4926 +0,0 @@
-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)
-(1/2+X,1/2+Y,Z)
-(1/2-X,1/2-Y,Z)
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-I M M 2	8
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-I B A 2	8
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-I M A 2	8
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-P M M M	8
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-P N N N	8
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-P B A N	8
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-P M M A	8
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-P N N A	8
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-P N N M	8
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-I M M A	16
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-I M -3	48
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-P A -3	24
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-I A -3	48
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-P 4 3 2	24
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-P 42 3 2	24
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-F 4 3 2	96
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-F 41 3 2	96
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-I 4 3 2	48
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-P 43 3 2	24
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-P 41 3 2	24
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-I 41 3 2	48
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-P -4 3 M	24
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-F 4 -3 M	96
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-I -4 3 M	48
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-P -4 3 N	24
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-F -4 3 C	96
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-I -4 3 D	48
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-P M -3 M	48
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-P N -3 N	48
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-P M -3 N	48
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-P N -3 M	48
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-F M -3 M	192
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-F M -3 C	192
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-F D -3 M	192
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-F D -3 C	192
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-I M -3 M	96
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-I A -3 D	96
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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)
--- a/CADDSuite/data/atomtyping/AMBERTypes.dat	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,61 +0,0 @@
-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	*	*	*						*
--- a/CADDSuite/data/atomtyping/GAFFTypes.dat	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,208 +0,0 @@
-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		*   *		*						* 
--- a/CADDSuite/data/atomtyping/SYBYLTypes.dat	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,66 +0,0 @@
-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	*	*	*	*	*
--- a/CADDSuite/data/bond_lengths/BondOrder.xml	Tue Jun 28 10:39:47 2011 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,366 +0,0 @@
-<?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>
-		<smartstring>SMARTS([#11])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="42">
-		<elementstring>Mg</elementstring>
-		<smartstring>SMARTS([#12])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="43">
-		<elementstring>K</elementstring>
-		<smartstring>SMARTS([#19])</smartstring>