Mercurial > repos > marcel > caddsuite_mac10_6

Binary file CADDSuite-1.6/.DS_Store has changed
Binary file CADDSuite-1.6/._.DS_Store has changed
Binary file CADDSuite-1.6/._changelog.txt has changed
--- a/CADDSuite-1.6/AntitargetRescorer	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/AntitargetRescorer.bin "$@"
--- a/CADDSuite-1.6/AutoModel	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/AutoModel.bin "$@"
--- a/CADDSuite-1.6/BindingDBCleaner	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/BindingDBCleaner.bin "$@"
--- a/CADDSuite-1.6/CADDSuite-description.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,65 +0,0 @@
-This package contains tools belonging to
-CADDSuite: A flexible and open framework for Computer-Aided Drug Design
-
-There are tools for the following tasks:
-
-Get Data:
-	- CombiLibGenerator: generate R-group decorated ligands
-	- DBExporter: fetch (filtered) molecules from DB
-
-Preparation of input:
-	- PDBCutter: separate ligand and receptor
-	- ProteinProtonator: protonate protein structures
-	- BindingDBCleaner: fix data from bindingdb.org
-	- EvenSplit: generate splits w/ equal property range
-	- PropertyModifier: modify property tags
-	- LigandFileSplitter: split molecule files
-	- Ligand3DGenerator: generate 3D coordinates for small molecules
-
-Structure checks and evaluations:
-	- ProteinCheck: evaluate protein quality
-	- LigCheck: chemical sanity check for ligands
-
-QuEasy (QSAR):
-	- InputReader: read molecules and generate features
-	- ModelCreator: create a QSAR model
-	- FeatureSelector: automatically select features of a QSAR model
-	- Validator: evaluate quality of a QSAR model
-	- MolPredictor: predict molecule activities with QSAR model
-	- AutoModel: automatically find best QSAR model
-
-Docking:
-	- WaterFinder: find strongly bound water molecules
-	- SpatialConstraintDefiner: define spatial constraint
-	- InteractionConstraintDefiner: define interaction constraint
-	- ConstraintsFinder: find strongly interacting residues
-	- PocketDetector: detect ligand binding pocket
-	- GridBuilder: precalculate grids for docking
-	- IMGDock: run Iterative Multi-Greedy Docking
-
-Rescoring:
-	- SimpleRescorer: rescore docking results
-	- TaGRes-train: Target-specific Grid-Rescoring, training
-	- TaGRes: Target-specific Grid-Rescoring
-	- AntitargetRescoring: rescore w/ respect to antitarget
-
-Off-target search:
-	- PocketCutter: cut binding pocket surface
-	- SurfaceMatcher: match two protein surfaces onto each other
-
-Analysis:
-	- ScoreAnalyzer: generate ROC or enrichment plots
-	- SimilarityAnalyzer: analyze similarity between two molecule sets
-	- PropertyPlotter: plot molecule properties
-	- RMSDCalculator: calculate RMSD between conformations
-	- VendorFinder: search vendors for compounds
-
-Convert, combine and store:
-	- DockResultMerger: merge docking output files and/or filter them
-	- MolCombine: combine molecular files
-	- DBImporter: import molecules into DB
-	- Converter: interconvert molecular file-formats
-	- MolDepict: generate structure diagrams
-	- VendorFinder: search vendors for compounds
-
-For more information about an individual tool, please call the tool without any parameters (or with '-help').
--- a/CADDSuite-1.6/CombiLibGenerator	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/CombiLibGenerator.bin "$@"
--- a/CADDSuite-1.6/ConstraintsFinder	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ConstraintsFinder.bin "$@"
--- a/CADDSuite-1.6/Converter	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/Converter.bin "$@"
--- a/CADDSuite-1.6/DBExporter	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/DBExporter.bin "$@"
--- a/CADDSuite-1.6/DBImporter	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/DBImporter.bin "$@"
--- a/CADDSuite-1.6/DockResultMerger	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/DockResultMerger.bin "$@"
--- a/CADDSuite-1.6/EvenSplit	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/EvenSplit.bin "$@"
--- a/CADDSuite-1.6/FeatureSelector	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/FeatureSelector.bin "$@"
--- a/CADDSuite-1.6/GalaxyConfigGenerator	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/GalaxyConfigGenerator.bin "$@"
--- a/CADDSuite-1.6/GridBuilder	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/GridBuilder.bin "$@"
--- a/CADDSuite-1.6/IMGDock	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/IMGDock.bin "$@"
--- a/CADDSuite-1.6/InputPartitioner	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/InputPartitioner.bin "$@"
--- a/CADDSuite-1.6/InputReader	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/InputReader.bin "$@"
--- a/CADDSuite-1.6/InteractionConstraintDefiner	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/InteractionConstraintDefiner.bin "$@"
--- a/CADDSuite-1.6/LigCheck	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/LigCheck.bin "$@"
--- a/CADDSuite-1.6/Ligand3DGenerator	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/Ligand3DGenerator.bin "$@"
--- a/CADDSuite-1.6/LigandFileSplitter	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/LigandFileSplitter.bin "$@"
--- a/CADDSuite-1.6/ModelCreator	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ModelCreator.bin "$@"
--- a/CADDSuite-1.6/MolCombine	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/MolCombine.bin "$@"
--- a/CADDSuite-1.6/MolDepict	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/MolDepict.bin "$@"
--- a/CADDSuite-1.6/MolFilter	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/MolFilter.bin "$@"
--- a/CADDSuite-1.6/MolPredictor	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/MolPredictor.bin "$@"
--- a/CADDSuite-1.6/PDBCutter	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PDBCutter.bin "$@"
--- a/CADDSuite-1.6/PDBDownload	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PDBDownload.bin "$@"
--- a/CADDSuite-1.6/PocketCutter	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PocketCutter.bin "$@"
--- a/CADDSuite-1.6/PocketDetector	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PocketDetector.bin "$@"
--- a/CADDSuite-1.6/Predictor	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/Predictor.bin "$@"
--- a/CADDSuite-1.6/PropertyModifier	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PropertyModifier.bin "$@"
--- a/CADDSuite-1.6/PropertyPlotter	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/PropertyPlotter.bin "$@"
--- a/CADDSuite-1.6/ProteinCheck	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ProteinCheck.bin "$@"
--- a/CADDSuite-1.6/ProteinProtonator	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ProteinProtonator.bin "$@"
--- a/CADDSuite-1.6/README	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,41 +0,0 @@
------------------------------------------------------------------------
-   CADDSuite - A flexible and open framework and workflow system
-               for computer-aided drug design
------------------------------------------------------------------------
-
-This package contains all tools belonging to CADDSuite.
-For an overview over the contained tools, please see CADDSuite-description.txt.
-After extraction the package, you can directly start the applications using the startup-scripts in the base-folder.
-
-For more information about an individual tool, please call the tool without any parameters (or with '-help').
-
-
-
---------------------------------------------------------------------
-Instructions for integration of CADDSuite into the workflow-system
-Galaxy (http://getgalaxy.org)
---------------------------------------------------------------------
-
-
-In order to install CADDSuite into your Galaxy installation, please to the following:
-
-Let's assume $galaxybase is the base-folder of your Galaxy installation.
-If you don't have a galaxy-installation yet, download a version from http://getgalaxy.org and follow the installation instructions shown there first.
-
-
--- Extract the CADDSuite archive into a new folder $galaxybase/tools/CADDSuite, or extract it somewhere else and create a link named $galaxybase/tools/CADDSuite that points to this destination.
-
-After this, you need to copy a few files that you find in the galaxyconfig/ subfolder of this archive to the destinations specified below:
-
--- Copy tool_conf.xml and datatypes_conf.xml to $galaxybase if you want to setup your Galaxy instance for exclusive use of CADDSuite, or copy the contents of those files into the files already existing in $galaxybase if you want to keep using tools that came along with the Galaxy installation.
-
--- Copy molFiles.py, confFiles.py and countResidues.sh to $galaxybase/lib/galaxy/datatypes/
-
--- Add "#import molFiles, confFiles.py" to the beginning of the file $galaxybase/lib/galaxy/datatypes/registry.py
-
-
-
-Last but not least, restart Galaxy.
-All CADDSuite tools should now appear in your Galaxy webinterface.
-
-
--- a/CADDSuite-1.6/RMSDCalculator	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/RMSDCalculator.bin "$@"
--- a/CADDSuite-1.6/ScoreAnalyzer	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/ScoreAnalyzer.bin "$@"
--- a/CADDSuite-1.6/SimilarityAnalyzer	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/SimilarityAnalyzer.bin "$@"
--- a/CADDSuite-1.6/SimpleRescorer	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/SimpleRescorer.bin "$@"
--- a/CADDSuite-1.6/SpatialConstraintDefiner	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/SpatialConstraintDefiner.bin "$@"
--- a/CADDSuite-1.6/SurfaceMatcher	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/SurfaceMatcher.bin "$@"
--- a/CADDSuite-1.6/TaGRes	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/TaGRes.bin "$@"
--- a/CADDSuite-1.6/TaGRes-train	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/TaGRes-train.bin "$@"
--- a/CADDSuite-1.6/Validator	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/Validator.bin "$@"
--- a/CADDSuite-1.6/VendorFinder	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/VendorFinder.bin "$@"
--- a/CADDSuite-1.6/WaterFinder	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4 +0,0 @@
-#!/bin/bash
-		export BASE_DIR=`dirname "$0"`
-		. "$BASE_DIR"/setPathes.sh
-		"$BASE_DIR"/bin/WaterFinder.bin "$@"
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--- a/CADDSuite-1.6/changelog.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,104 +0,0 @@
-Version 1.6, 12-15-2012:
-	- Enhanced SurfaceMatcher; included correlation contributions for matching interior of binding pockets onto each other.
-	- Enhanced calculation of topological similarities.
-
-Version 1.5, 07-18-2012:
-	- Changed scoring function to include greatly improved solvation term !!!
-	- Added SurfaceMatcher. It finds the best superposition of two binding pocket surfaces using FFT !!
-	- Added PocketCutter, which allows to cut receptor atoms contributing to the SES of the binding pocket of a receptor. This output can then be used with SurfaceMatcher.
-	- Added k-mean clustering to MolDB
-	- For DBExporter and similarity search, allow to set threshold for max. desired molecules per query mol
-	- Allow to filter compound library by vendor name using DBExporter
-	- Allow to restrict similarity search to molecules with molecular weigth similar to the one of query molecule
-	- Added diversity criteria to DB similarity search and to MolFilter
-	- Optional automatic detection of ref. ligand (using largest heterosystem) added to PDBCutter
-	- PDBCutter can now also download ligand sdf with correct topology from PDB server instead just writing a pdb with unkown bond orders
-	- Adapted default penalty value set by SpatialConstraintDefiner and PocketDetector
-
-Version 1.1, 01-10-2012:
-	- Eradicated use of external tool 'tar'. ScoreGridSets are now compressed using boost's gzip support. Multiple ScoreGridSets are automatically. concatenated and saved as one gzipped file
-	- Added default atom type for grid calculation
-	- Fixed default state of galaxy check-boxes
-	- Some small fixes for g++ 4.6
-	- Changed some default output formats of many tools to mol2.gz. This will only have an effect if _no_ valid file extension is specified.
-	- Gave some more tools the ability to delete their input file after sucessful execution
-	- The last two points together allow to reduce required disk space for common docking pipeline by about 95%.
-
-Version 1.0.1, 11-06-2011:
-	- In WaterFinder, remove existing water hydrogens before protonating and optimizing water molecules
-	- Fixed a parameter-related regression in IMGDock that led to the accidental use of non grid-based scoring functions
-	- Display meaningful error if automatic QSAR model creation is attempted with data not containing any response variables
-
-Version 1.0, 11-04-2011:
-	- Added support for advanced parameters and parameter sections
-	- Added some missing 'supported_formats' and 'tool_category' tags
-	- Fixed tar compression on Mac
-	- Fix for use of libsvm 3.1
-	- Fix for use of created release packages on MacOS 10.7
-	- Added missing flag to MolPredictor.
-
-Version 0.9.6, 08-20-2011:
-	- MolFilter: Use union of SMARTS matches instead of intersection
-	- Support for reading and writing compressed molecule files (*.gz)
-	- Added optional parameter for output log-file to DBImporter
-	- Added flag for disabling uniqueness-check to LigCheck
-	- mol2-files: disabled gaff atom-typing for speed-up
-	- drf-files: automatically add new protein-conformations
-	- Ligand3DGenerator: disable fallback-use of openbabel-UFF force field since it turned out to be unstable
-	- InputReader: made sure to always calculate correct set of features
-	- Fixed a nan problem during centering of QSAR data
-
-Version 0.9.5, 07-12-2011:
-	- Let rescoring search for correct LigCheck molecule property-tags
-	- Indicate optional parameters in galaxy interface
-	- Fixed compilation with disabled QuEasyViz
-	- Added missing gnuplot data file to release archive
-	- Set some default values for flags for use in GUIs
-	- Clarified EvenSplit docu
-
-Version 0.9.4, 06-27-2011:
-	- Fixed tool-startup script for pathes containing whitespaces
-	- New tool SpatialConstraintDefiner
-	- New tool InteractionConstraintDefiner
-	- Removed superficial pathes from startup-script
-	- Slight change in ParamFile format (i.e. the files written with -write_par)
-	- Renamed IMeedyDock to IMGDock
-
-Version 0.9.3, 05-30-2011:
-	- Split Rescorer into 3 tools: SimpleRescorer, TaGRes-train, TaGRes (Target-Specific Grid-Rescoring)
-	- Allow to optionally specify output filenames to LigandFileSplitter
-	- Fixed creation of galaxy-scripts for tools with inputfile-lists
-	- Fixed creation of galaxy-scripts for Converter and DockResultMerger
-	- Automatically create and add all files necessary for integration of CADDSuite into Galaxy to the makeself archive
-	- New tool MolFilter
-	- Fixed some gnuplot issues
-	- Added PDBDownload tool
-	- Slight change of format of ParamFile
-	- Added some missing tool-manuals
-	- Disable B-factor check for hydrogens in ProteinCheck
-	- Added safeguards to several tools
-	- Automatically delete existing hydrogens from BALL-system before protonation is done by ProteinProtonator
-	- Fixed reading of mulitple ScoreGridSets (for cases when no ini-file is used)
-	- Simplified use of VendorFinder by allowing to set all db-parameters on the command-line (instead of using ini-file)
-	- Enhanced several tool manuals
-	- Let tools register their category (e.g. Preparation, Docking, etc.). Write and read information about this category to/from ParamFiles.
-
-Version 0.9.2, 05-17-2011:
-	- Speed-up of ob-mol generation
-	- Support build on Windows
-	- ProteinCheck now generates protein-quality report as pdf
-	- Added info about mandatory parameters and parameter-restrictions to parameter xml-file
-	- Simplified use of DBImporter+DBExporter by allowing to set all db-parameters on the command-line (instead of using ini-file)
-	- Simplified use of some other tools by merging several flags into one string-parameter that has restrictions.
-	- New tool MolDepict. It generates structure diagrams for small molecules by using openbabel's svg-writer and merges them to one pdf-file (3 on 5).
-	- Allow to create makeself-archive containing CADDSuite, all necessary contrib-libs, data-files and install-script
-	- Write information about supported file-formats to parameter xml-file
-	- new tool ProteinProtonator
-	- new tool Ligand3DGenerator
-	- new tool GalaxyConfigGenerator
-	- allow to open file that do not have an extension (by searching for format-specific keywords)
-
-Version 0.9.1, 04-12-2011:
-	- All tools now write a manual text to cout as well as to parameter xml-file (as generated by -write_par)
-
-Version 0.9
--- a/CADDSuite-1.6/data/Amber/amber96-docking.ini	Sat Dec 15 13:16:40 2012 -0500
+++ /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
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Binary file CADDSuite-1.6/data/OpenBabel/._types.h has changed
Binary file CADDSuite-1.6/data/OpenBabel/._types.txt has changed
--- a/CADDSuite-1.6/data/OpenBabel/CMakeLists.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,54 +0,0 @@
-# 2008-03-15
-
-set(to_install
-    aromatic.txt
-    atomtyp.txt
-    babel_povray3.inc
-    bondtyp.txt
-    element.txt
-    fragments.txt
-    gaff.dat
-    gaff.prm
-    ghemical.prm
-    isotope-small.txt
-    isotope.txt
-    logp.txt
-    MACCS.txt
-    mmff94.ff
-    mmff94s.ff
-    mmffang.par
-    mmffbndk.par
-    mmffbond.par
-    mmffchg.par
-    mmffdef.par
-    mmffdfsb.par
-    mmffoop.par
-    mmffpbci.par
-    mmffprop.par
-    mmffstbn.par
-    mmfftor.par
-    mmffvdw.par
-    mmffs_oop.par
-    mmffs_tor.par
-    mr.txt
-    patterns.txt
-    phmodel.txt
-    plugindefines.txt
-    psa.txt
-    qeq.txt
-    resdata.txt
-    ringtyp.txt
-    SMARTS_InteLigand.txt
-    space-groups.txt
-    superatom.txt
-    svgformat.script
-    torlib.txt
-    types.txt
-    UFF.prm
-)
-
-if(NOT MSVC)
-  install(FILES ${to_install} DESTINATION share/openbabel/${BABEL_VERSION})
-else(NOT MSVC)
-  install(FILES ${to_install} DESTINATION bin/data)
-endif(NOT MSVC)
--- a/CADDSuite-1.6/data/OpenBabel/MACCS.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,199 +0,0 @@
-#Comments after SMARTS
-# Extracted from RDKit r1553 Nov 2010 rdkit/Chem/MACCSKeys.py
-#
-# Copyright (C) 2001-2008 greg Landrum and Rational Discovery LLC
-#
-#   @@ All Rights Reserved @@
-#  This file is part of the RDKit.
-#  The contents are covered by the terms of the BSD license
-#  which is included in the file license.txt, found at the root
-#  of the RDKit source tree.
-#
-# SMARTS definitions for the publically available MACCS keys
-
-# I compared the MACCS fingerprints generated here with those from two
-# other packages (not MDL, unfortunately). Of course there are
-# disagreements between the various fingerprints still, but I think
-# these definitions work pretty well. Some notes:
-
-# 1) most of the differences have to do with aromaticity
-# 2) there's a discrepancy sometimes because the current RDKit
-# definitions do not require multiple matches to be distinct. e.g. the
-# SMILES C(=O)CC(=O) can match the (hypothetical) key O=CC twice in my
-# definition. It's not clear to me what the correct behavior is.
-# 3) Some keys are not fully defined in the MDL documentation
-# 4) Two keys, 125 and 166, have to be done outside of SMARTS.
-# 5) Key 1 (ISOTOPE) isn't defined
-
-# these are SMARTS patterns corresponding to the MDL MACCS keys
-  1:('?',0), # ISOTOPE
-  #2:('[#103,#104,#105,#106,#107,#106,#109,#110,#111,#112]',0),  # ISOTOPE Not complete
-  2:('[#103,#104]',0),  # ISOTOPE Not complete
-  3:('[Ge,As,Se,Sn,Sb,Te,Tl,Pb,Bi]',0), # Group IVa,Va,VIa Periods 4-6 (Ge...)  *NOTE* spec wrong
-  4:('[Ac,Th,Pa,U,Np,Pu,Am,Cm,Bk,Cf,Es,Fm,Md,No,Lr]',0), # actinide
-  5:('[Sc,Ti,Y,Zr,Hf]',0), # Group IIIB,IVB (Sc...)  *NOTE* spec wrong
-  6:('[La,Ce,Pr,Nd,Pm,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu]',0), # Lanthanide
-  7:('[V,Cr,Mn,Nb,Mo,Tc,Ta,W,Re]',0), # Group VB,VIB,VIIB (V...) *NOTE* spec wrong
-  8:('[!#6;!#1]1~*~*~*~1',0), # QAAA@1
-  9:('[Fe,Co,Ni,Ru,Rh,Pd,Os,Ir,Pt]',0), # Group VIII (Fe...)
-  10:('[Be,Mg,Ca,Sr,Ba,Ra]',0), # Group IIa (Alkaline earth)
-  11:('*1~*~*~*~1',0), # 4M Ring
-  12:('[Cu,Zn,Ag,Cd,Au,Hg]',0), # Group IB,IIB (Cu..)
-  13:('[#8]~[#7](~[#6])~[#6]',0), # ON(C)C
-  14:('[#16]-[#16]',0), # S-S
-  15:('[#8]~[#6](~[#8])~[#8]',0), # OC(O)O
-  16:('[!#6;!#1]1~*~*~1',0), # QAA@1
-  17:('[#6]#[#6]',0), #CTC
-  18:('[B,Al,Ga,In,Tl]',0), # Group IIIA (B...) *NOTE* spec wrong
-  19:('*1~*~*~*~*~*~*~1',0), # 7M Ring
-  20:('[Si]',0), #Si
-  21:('[#6]=[#6](~[!#6;!#1])~[!#6;!#1]',0), # C=C(Q)Q
-  22:('*1~*~*~1',0), # 3M Ring
-  23:('[#7]~[#6](~[#8])~[#8]',0), # NC(O)O
-  24:('[#7]-[#8]',0), # N-O
-  25:('[#7]~[#6](~[#7])~[#7]',0), # NC(N)N
-  26:('[#6]=;@[#6](@*)@*',0), # C$=C($A)$A
-  27:('[I]',0), # I
-  28:('[!#6;!#1]~[CH2]~[!#6;!#1]',0), # QCH2Q
-  29:('[#15]',0),# P
-  30:('[#6]~[!#6;!#1](~[#6])(~[#6])~*',0), # CQ(C)(C)A
-  31:('[!#6;!#1]~[F,Cl,Br,I]',0), # QX
-  32:('[#6]~[#16]~[#7]',0), # CSN
-  33:('[#7]~[#16]',0), # NS
-  34:('[CH2]=*',0), # CH2=A
-  35:('[Li,Na,K,Rb,Cs,Fr]',0), # Group IA (Alkali Metal)
-  36:('[#16R]',0), # S Heterocycle
-  37:('[#7]~[#6](~[#8])~[#7]',0), # NC(O)N
-  38:('[#7]~[#6](~[#6])~[#7]',0), # NC(C)N
-  39:('[#8]~[#16](~[#8])~[#8]',0), # OS(O)O
-  40:('[#16]-[#8]',0), # S-O
-  41:('[#6]#[#7]',0), # CTN
-  42:('F',0), # F
-  43:('[!C;!c;!#1;!H0]~*~[!C;!c;!#1;!H0]',0), # QHAQH
-  44:('?',0), # OTHER
-  45:('[#6]=[#6]~[#7]',0), # C=CN
-  46:('Br',0), # BR
-  47:('[#16]~*~[#7]',0), # SAN
-  48:('[#8]~[!#6;!#1](~[#8])(~[#8])',0), # OQ(O)O
-  49:('[!+0]',0), # CHARGE
-  50:('[#6]=[#6](~[#6])~[#6]',0), # C=C(C)C
-  51:('[#6]~[#16]~[#8]',0), # CSO
-  52:('[#7]~[#7]',0), # NN
-  53:('[!#6;!#1;!H0]~*~*~*~[!#6;!#1;!H0]',0), # QHAAAQH
-  54:('[!#6;!#1;!H0]~*~*~[!#6;!#1;!H0]',0), # QHAAQH
-  55:('[#8]~[#16]~[#8]',0), #OSO
-  56:('[#8]~[#7](~[#8])~[#6]',0), # ON(O)C
-  57:('[#8R]',0), # O Heterocycle
-  58:('[!#6;!#1]~[#16]~[!#6;!#1]',0), # QSQ
-  59:('[#16]!:*:*',0), # Snot%A%A
-  60:('[#16]=[#8]',0), # S=O
-  61:('*~[#16](~*)~*',0), # AS(A)A
-  62:('*@*!@*@*',0), # A$!A$A
-  63:('[#7]=[#8]',0), # N=O
-  64:('*@*!@[#16]',0), # A$A!S
-  65:('c:n',0), # C%N
-  66:('[#6]~[#6](~[#6])(~[#6])~*',0), # CC(C)(C)A
-  67:('[!#6;!#1]~[#16]',0), # QS
-  68:('[!#6;!#1;!H0]~[!#6;!#1;!H0]',0), # QHQH (&...) FIX: incomplete definition
-  69:('[!#6;!#1]~[!#6;!#1;!H0]',0), # QQH
-  70:('[!#6;!#1]~[#7]~[!#6;!#1]',0), # QNQ
-  71:('[#7]~[#8]',0), # NO
-  72:('[#8]~*~*~[#8]',0), # OAAO
-  73:('[#16]=*',0), # S=A
-  74:('[CH3]~*~[CH3]',0), # CH3ACH3
-  75:('*!@[#7]@*',0), # A!N$A
-  76:('[#6]=[#6](~*)~*',0), # C=C(A)A
-  77:('[#7]~*~[#7]',0), # NAN
-  78:('[#6]=[#7]',0), # C=N
-  79:('[#7]~*~*~[#7]',0), # NAAN
-  80:('[#7]~*~*~*~[#7]',0), # NAAAN
-  81:('[#16]~*(~*)~*',0), # SA(A)A
-  82:('*~[CH2]~[!#6;!#1;!H0]',0), # ACH2QH
-  83:('[!#6;!#1]1~*~*~*~*~1',0), # QAAAA@1
-  84:('[NH2]',0), #NH2
-  85:('[#6]~[#7](~[#6])~[#6]',0), # CN(C)C
-  86:('[C;H2,H3][!#6;!#1][C;H2,H3]',0), # CH2QCH2
-  87:('[F,Cl,Br,I]!@*@*',0), # X!A$A
-  88:('[#16]',0), # S
-  89:('[#8]~*~*~*~[#8]',0), # OAAAO
-  90:('[$([!#6;!#1;!H0]~*~*~[CH2]~*),$([!#6;!#1;!H0;R]1@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~[R]1@[R]@[CH2;R]1)]',0), # QHAACH2A
-  91:('[$([!#6;!#1;!H0]~*~*~*~[CH2]~*),$([!#6;!#1;!H0;R]1@[R]@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~[R]1@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~*~[R]1@[R]@[CH2;R]1)]',0), # QHAAACH2A
-  92:('[#8]~[#6](~[#7])~[#6]',0), # OC(N)C
-  93:('[!#6;!#1]~[CH3]',0), # QCH3
-  94:('[!#6;!#1]~[#7]',0), # QN
-  95:('[#7]~*~*~[#8]',0), # NAAO
-  96:('*1~*~*~*~*~1',0), # 5 M ring
-  97:('[#7]~*~*~*~[#8]',0), # NAAAO
-  98:('[!#6;!#1]1~*~*~*~*~*~1',0), # QAAAAA@1
-  99:('[#6]=[#6]',0), # C=C
-  100:('*~[CH2]~[#7]',0), # ACH2N
-  101:('[$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1)]',0), # 8M Ring or larger. This only handles up to ring sizes of 14
-  102:('[!#6;!#1]~[#8]',0), # QO
-  103:('Cl',0), # CL
-  104:('[!#6;!#1;!H0]~*~[CH2]~*',0), # QHACH2A
-  105:('*@*(@*)@*',0), # A$A($A)$A
-  106:('[!#6;!#1]~*(~[!#6;!#1])~[!#6;!#1]',0), # QA(Q)Q
-  107:('[F,Cl,Br,I]~*(~*)~*',0), # XA(A)A
-  108:('[CH3]~*~*~*~[CH2]~*',0), # CH3AAACH2A
-  109:('*~[CH2]~[#8]',0), # ACH2O
-  110:('[#7]~[#6]~[#8]',0), # NCO
-  111:('[#7]~*~[CH2]~*',0), # NACH2A
-  112:('*~*(~*)(~*)~*',0), # AA(A)(A)A
-  113:('[#8]!:*:*',0), # Onot%A%A
-  114:('[CH3]~[CH2]~*',0), # CH3CH2A
-  115:('[CH3]~*~[CH2]~*',0), # CH3ACH2A
-  116:('[$([CH3]~*~*~[CH2]~*),$([CH3]~*1~*~[CH2]1)]',0), # CH3AACH2A
-  117:('[#7]~*~[#8]',0), # NAO
-  118:('[$(*~[CH2]~[CH2]~*),$(*1~[CH2]~[CH2]1)]',1), # ACH2CH2A > 1
-  119:('[#7]=*',0), # N=A
-  120:('[!#6;R]',1), # Heterocyclic atom > 1 (&...) FIX: incomplete definition
-  121:('[#7;R]',0), # N Heterocycle
-  122:('*~[#7](~*)~*',0), # AN(A)A
-  123:('[#8]~[#6]~[#8]',0), # OCO
-  124:('[!#6;!#1]~[!#6;!#1]',0), # QQ
-  125:('?',0), # Aromatic Ring > 1
-  126:('*!@[#8]!@*',0), # A!O!A
-  127:('*@*!@[#8]',1), # A$A!O > 1 (&...) FIX: incomplete definition
-  128:('[$(*~[CH2]~*~*~*~[CH2]~*),$([R]1@[CH2;R]@[R]@[R]@[R]@[CH2;R]1),$(*~[CH2]~[R]1@[R]@[R]@[CH2;R]1),$(*~[CH2]~*~[R]1@[R]@[CH2;R]1)]',0), # ACH2AAACH2A
-  129:('[$(*~[CH2]~*~*~[CH2]~*),$([R]1@[CH2]@[R]@[R]@[CH2;R]1),$(*~[CH2]~[R]1@[R]@[CH2;R]1)]',0), # ACH2AACH2A
-  130:('[!#6;!#1]~[!#6;!#1]',1), # QQ > 1 (&...)  FIX: incomplete definition
-  131:('[!#6;!#1;!H0]',1), # QH > 1
-  132:('[#8]~*~[CH2]~*',0), # OACH2A
-  133:('*@*!@[#7]',0), # A$A!N
-  134:('[F,Cl,Br,I]',0), # X (HALOGEN)
-  135:('[#7]!:*:*',0), # Nnot%A%A
-  136:('[#8]=*',1), # O=A>1
-  137:('[!C;!c;R]',0), # Heterocycle
-  138:('[!#6;!#1]~[CH2]~*',1), # QCH2A>1 (&...) FIX: incomplete definition
-  139:('[O;!H0]',0), # OH
-  140:('[#8]',3), # O > 3 (&...) FIX: incomplete definition
-  141:('[CH3]',2), # CH3 > 2  (&...) FIX: incomplete definition
-  142:('[#7]',1), # N > 1
-  143:('*@*!@[#8]',0), # A$A!O
-  144:('*!:*:*!:*',0), # Anot%A%Anot%A
-  145:('*1~*~*~*~*~*~1',1), # 6M ring > 1
-  146:('[#8]',2), # O > 2
-  147:('[$(*~[CH2]~[CH2]~*),$([R]1@[CH2;R]@[CH2;R]1)]',0), # ACH2CH2A
-  148:('*~[!#6;!#1](~*)~*',0), # AQ(A)A
-  149:('[C;H3,H4]',1), # CH3 > 1
-  150:('*!@*@*!@*',0), # A!A$A!A
-  151:('[#7;!H0]',0), # NH
-  152:('[#8]~[#6](~[#6])~[#6]',0), # OC(C)C
-  153:('[!#6;!#1]~[CH2]~*',0), # QCH2A
-  154:('[#6]=[#8]',0), # C=O
-  155:('*!@[CH2]!@*',0), # A!CH2!A
-  156:('[#7]~*(~*)~*',0), # NA(A)A
-  157:('[#6]-[#8]',0), # C-O
-  158:('[#6]-[#7]',0), # C-N
-  159:('[#8]',1), # O>1
-  160:('[C;H3,H4]',0), #CH3
-  161:('[#7]',0), # N
-  162:('a',0), # Aromatic
-  163:('*1~*~*~*~*~*~1',0), # 6M Ring
-  164:('[#8]',0), # O
-  165:('[R]',0), # Ring
-  166:('?',0), # Fragments  FIX: this can't be done in SMARTS
-
-# obabel -:"CNO" -oftp -xs
-# 24: N-O	68: QHQH (&...) 	69: QQH	71: NO	93: QCH3	94: QN	102: QO
-# 124: QQ	131: QH > 1	*2  139: OH	151: NH	158: C-N	160: CH3	161: N	164: O
--- a/CADDSuite-1.6/data/OpenBabel/Makefile	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,178 +0,0 @@
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-
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--- a/CADDSuite-1.6/data/OpenBabel/SMARTS_InteLigand.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,983 +0,0 @@
-#
-#              SMARTS Patterns for Functional Group Classification
-#
-#              written by Christian Laggner
-#              Copyright 2005 Inte:Ligand Software-Entwicklungs und Consulting GmbH
-#
-#              Released under the Lesser General Public License (LGPL license)
-#              see http://www.gnu.org/copyleft/lesser.html
-#              Modified from Version 221105
-#####################################################################################################
-
-# General Stuff:
-# These patters were written in an attempt to represent the classification of organic compounds
-# from the viewpoint of an organic chemist.
-# They are often very restrictive. This may be generally a good thing, but it also takes some time
-# for filtering/indexing large compound sets.
-# For filtering undesired groups (in druglike compounds) one will want to have more general patterns
-# (e.g. you don't want *any* halide of *any* acid, *neither* aldehyde *nor* formyl esters and amides, ...).
-#
-
-# Part I: Carbon
-# ==============
-
-
-# I.1: Carbon-Carbon Bonds
-# ------------------------
-
-# I.1.1 Alkanes:
-
-Primary_carbon: [CX4H3][#6]
-
-Secondary_carbon: [CX4H2]([#6])[#6]
-
-Tertiary_carbon: [CX4H1]([#6])([#6])[#6]
-
-Quaternary_carbon: [CX4]([#6])([#6])([#6])[#6]
-
-
-# I.1.2 C-C double and Triple Bonds
-
-Alkene: [CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]
-# sp2 C may be substituted only by C or H -
-# does not hit ketenes and allenes, nor enamines, enols and the like
-
-Alkyne: [CX2]#[CX2]
-# non-carbon substituents (e.g. alkynol ethers) are rather rare, thus no further discrimination
-
-Allene: [CX3]=[CX2]=[CX3]
-
-
-# I.2: One Carbon-Hetero Bond
-# ---------------------------
-
-
-# I.2.1 Alkyl Halogenides
-
-Alkylchloride: [ClX1][CX4]
-# will also hit chloromethylethers and the like, but no chloroalkenes, -alkynes or -aromats
-# a more restrictive version can be obtained by modifying the Alcohol string.
-
-Alkylfluoride: [FX1][CX4]
-
-Alkylbromide: [BrX1][CX4]
-
-Alkyliodide: [IX1][CX4]
-
-
-# I.2.2 Alcohols and Ethers
-
-Alcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])]
-# nonspecific definition, no acetals, aminals, and the like
-
-Primary_alcohol: [OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])]
-
-Secondary_alcohol: [OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])]
-
-Tertiary_alcohol: [OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])]
-
-Dialkylether: [OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]
-# no acetals and the like; no enolethers
-
-Dialkylthioether: [SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]
-# no acetals and the like; no enolethers
-
-Alkylarylether: [OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]
-# no acetals and the like; no enolethers
-
-Diarylether: [c][OX2][c]
-
-Alkylarylthioether: [SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]
-
-Diarylthioether: [c][SX2][c]
-
-Oxonium: [O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])]
-# can't be aromatic, thus O and not #8
-
-# I.2.3 Amines
-
-Amine: [NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])]
-# hits all amines (prim/sec/tert/quart), including ammonium salts, also enamines, but not amides, imides, aminals, ...
-
-# the following amines include also the protonated forms
-
-Primary_aliph_amine: [NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
-
-Secondary_aliph_amine: [NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
-
-Tertiary_aliph_amine: [NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
-
-Quaternary_aliph_ammonium: [NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
-
-Primary_arom_amine: [NX3H2+0,NX4H3+]c
-
-Secondary_arom_amine: [NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
-
-Tertiary_arom_amine: [NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
-
-Quaternary_arom_ammonium: [NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
-
-Secondary_mixed_amine: [NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])]
-
-Tertiary_mixed_amine: [NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])]
-
-Quaternary_mixed_ammonium: [NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])]
-
-Ammonium: [N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])]
-# only C and H substituents allowed. Quaternary or protonated amines
-# NX4+ or Nv4+ is not recognized by Daylight's depictmatch if less than four C are present
-
-
-# I.2.4 Others
-
-Alkylthiol: [SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])]
-
-Dialkylthioether: [SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])]
-
-Alkylarylthioether: [SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])]
-
-Disulfide: [SX2D2][SX2D2]
-
-1,2-Aminoalcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])]
-# does not hit alpha-amino acids, enaminoalcohols, 1,2-aminoacetals, o-aminophenols, etc.
-
-1,2-Diol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H]
-# does not hit alpha-hydroxy acids, enolalcohols, 1,2-hydroxyacetals, 1,2-diphenols, etc.
-
-1,1-Diol: [OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H]
-
-Hydroperoxide: [OX2H][OX2]
-#does not neccessarily have to be connected to a carbon atom, includes also hydrotrioxides
-
-Peroxo: [OX2D2][OX2D2]
-
-Organolithium_compounds: [LiX1][#6,#14]
-
-Organomagnesium_compounds: [MgX2][#6,#14]
-# not restricted to Grignard compounds, also dialkyl Mg
-
-Organometallic_compounds: [!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-]
-# very general, includes all metals covalently bound to carbon
-
-
-# I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
-# ----------------------------
-
-# I.3.1 Double Bond to Hetero
-
-Aldehyde: [$([CX3H][#6]),$([CX3H2])]=[OX1]
-# hits aldehydes including formaldehyde
-
-Ketone: [#6][CX3](=[OX1])[#6]
-# does not include oxo-groups connected to a (hetero-) aromatic ring
-
-Thioaldehyde: [$([CX3H][#6]),$([CX3H2])]=[SX1]
-
-Thioketone: [#6][CX3](=[SX1])[#6]
-# does not include thioxo-groups connected to a (hetero-) aromatic ring
-
-Imine: [NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])]
-# nitrogen is not part of an amidelike strukture, nor of an aromatic ring, but can be part of an aminal or similar
-
-Immonium: [NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])]
-
-Oxime: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H]
-
-Oximether: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])]
-# ether, not ester or amide; does not hit isoxazole
-
-
-# I.3.2. Two Single Bonds to Hetero
-
-Acetal: [OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]
-# does not hit hydroxy-methylesters, ketenacetals, hemiacetals, orthoesters, etc.
-
-Hemiacetal: [OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]
-
-Aminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6]
-# Ns are not part of an amide or similar. v3 ist to exclude nitro and similar groups
-
-Hemiaminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H]
-
-Thioacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])]
-
-Thiohemiacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H]
-
-Halogen_acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]
-# hits chloromethylenethers and other reactive alkylating agents
-
-Acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
-# includes all of the above and other combinations (S-C-N, hydrates, ...), but still no aminomethylenesters and similar
-
-Halogenmethylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]
-# also reactive alkylating agents. Acid does not have to be carboxylic acid, also S- and P-based acids allowed
-
-NOS_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
-# Same as above, but N,O or S instead of halogen. Ester/amide allowed only on one side
-
-Hetero_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
-# Combination of the last two patterns
-
-Cyanhydrine: [NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H]
-
-
-# I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
-
-Chloroalkene: [ClX1][CX3]=[CX3]
-
-Fluoroalkene: [FX1][CX3]=[CX3]
-
-Bromoalkene: [BrX1][CX3]=[CX3]
-
-Iodoalkene: [IX1][CX3]=[CX3]
-
-Enol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3]
-# no phenols
-
-Endiol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H]
-# no 1,2-diphenols, ketenacetals, ...
-
-Enolether: [OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3]
-# finds also endiodiethers, but not enolesters, no aromats
-
-Enolester: [OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])]
-
-
-Enamine: [NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3]
-# does not hit amines attached to aromatic rings, nor may the nitrogen be aromatic
-
-Thioenol: [SX2H][CX3;$([H1]),$(C[#6])]=[CX3]
-
-Thioenolether: [SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3]
-
-
-# I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
-# ------------------------------
-
-Acylchloride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1]
-
-Acylfluoride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1]
-
-Acylbromide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1]
-
-Acyliodide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1]
-
-Acylhalide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1]
-# all of the above
-
-
-# The following contains all simple carboxylic combinations of O, N, S, & Hal -
-# - acids, esters, amides, ... as well as a few extra cases (anhydride, hydrazide...)
-# Cyclic structures (including aromats) like lactones, lactames, ... got their own
-# definitions. Structures where both heteroatoms are part of an aromatic ring
-# (oxazoles, imidazoles, ...) were excluded.
-
-Carboxylic_acid: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])]
-# includes carboxylate anions
-
-Carboxylic_ester:  [CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
-# does not hit anhydrides or lactones
-
-Lactone: [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])]
-# may also be aromatic
-
-Carboxylic_anhydride: [CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1])
-# anhydride formed by two carboxylic acids, no mixed anhydrides (e.g. between carboxylic acid and sulfuric acid); may be part of a ring, even aromatic
-
-Carboxylic_acid_derivative: [$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6]
-# includes most of the structures of I.4 and many more, also 1,3-heteroaromatics such as isoxazole
-
-Carbothioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])]
-# hits both tautomeric forms, as well as anions
-
-Carbothioic_S_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])]
-
-Carbothioic_S_lactone: [#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])]
-# may also be aromatic
-
-Carbothioic_O_ester: [CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])]
-
-Carbothioic_O_lactone: [#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])]
-
-Carbothioic_halide: [CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1]
-
-Carbodithioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])]
-
-Carbodithioic_ester: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])]
-
-Carbodithiolactone: [#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])]
-
-
-Amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-# does not hit lactames
-
-Primary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2]
-
-Secondary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])]
-
-Tertiary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])]
-
-Lactam: [#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-# cyclic amides, may also be aromatic
-
-Alkyl_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])
-# may be part of a ring, even aromatic. only C allowed at central N. May also be triacyl amide
-
-N_hetero_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])
-# everything else than H or C at central N
-
-Imide_acidic: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1])
-# can be deprotonated
-
-Thioamide: [$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-# does not hit thiolactames
-
-Thiolactam: [#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-# cyclic thioamides, may also be aromatic
-
-
-Oximester: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])]
-# may also be part of a ring / aromatic
-
-Amidine: [NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])]
-# only basic amidines, not as part of aromatic ring (e.g. imidazole)
-
-Hydroxamic_acid: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])]
-
-Hydroxamic_acid_ester: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])]
-# does not hit anhydrides of carboxylic acids withs hydroxamic acids
-
-
-Imidoacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]
-# not cyclic
-
-Imidoacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]
-# the enamide-form of lactames. may be aromatic like 2-hydroxypyridine
-
-Imidoester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]
-# esters of the above structures. no anhydrides.
-
-Imidolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]
-# no oxazoles and similar
-
-Imidothioacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])]
-# not cyclic
-
-Imidothioacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])]
-# the enamide-form of thiolactames. may be aromatic like 2-thiopyridine
-
-Imidothioester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]
-# thioesters of the above structures. no anhydrides.
-
-Imidothiolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]
-# no thioxazoles and similar
-
-Amidine: [#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])]
-# only basic amidines, not substituted by carbonyl or thiocarbonyl, not as part of a ring
-
-Imidolactam: [#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])]
-# one of the two C~N bonds is part of a ring (may be aromatic), but not both - thus no imidazole
-
-Imidoylhalide: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]
-# not cyclic
-
-Imidoylhalide_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]
-# may also be aromatic
-
-# may be ring, aromatic, substituted with carbonyls, hetero, ...
-# (everything else would get too complicated)
-
-Amidrazone: [$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])]
-# hits both tautomers. as above, it may be ring, aromatic, substituted with carbonyls, hetero, ...
-
-
-Alpha_aminoacid: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-]
-# N may be alkylated, but not part of an amide (as in peptides), ionic forms are included
-# includes also non-natural aminoacids with double-bonded or two aliph./arom. substituents at alpha-C
-# N may not be aromatic as in 1H-pyrrole-2-carboxylic acid
-
-Alpha_hydroxyacid: [OX2H][C][CX3](=[OX1])[OX2H,OX1-]
-
-Peptide_middle: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]
-# finds peptidic structures which are neither C- nor N-terminal. Both neighbours must be amino-acids/peptides
-
-Peptide_C_term: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-]
-# finds C-terminal amino acids
-
-Peptide_N_term: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]
-# finds N-terminal amino acids. As above, N may be substituted, but not part of an amide-bond.
-
-
-Carboxylic_orthoester: [#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6]
-# hits also anhydride like struktures (e. g. HC(OMe)2-OC=O residues)
-
-Ketene: [CX3]=[CX2]=[OX1]
-
-Ketenacetal: [#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3]
-# includes aminals, silylacetals, ketenesters, etc. C=C DB is not aromatic, everything else may be
-
-Nitrile: [NX1]#[CX2]
-# includes cyanhydrines
-
-Isonitrile: [CX1-]#[NX2+]
-
-
-Vinylogous_carbonyl_or_carboxyl_derivative: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I]
-# may be part of a ring, even aromatic
-
-Vinylogous_acid: [#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])]
-
-Vinylogous_ester: [#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])]
-
-Vinylogous_amide: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Vinylogous_halide: [#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1]
-
-
-
-# I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
-# -----------------------------
-
-Carbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])]
-# may be part of a ring, even aromatic
-
-Carbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1]
-
-Carbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])]
-# unstable
-
-Carbonic_acid_derivatives: [!#6][#6X3](=[!#6])[!#6]
-
-
-Thiocarbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])]
-# may be part of a ring, even aromatic
-
-Thiocarbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1]
-
-Thiocarbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])]
-
-
-Urea:[#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])]
-# no check whether part of imide, biuret, etc. Aromatic structures are only hit if
-# both N share no double bonds, like in the dioxo-form of uracil
-
-Thiourea: [#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])]
-
-Isourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])]
-# O may be substituted. no check whether further amide-like bonds are present. Aromatic
-# structures are only hit if single bonded N shares no additional double bond, like in
-# the 1-hydroxy-3-oxo form of uracil
-
-Isothiourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])]
-
-Guanidine: [N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+]
-# also hits guanidinium salts. v3 and v4 to avoid nitroamidines
-
-Carbaminic_acid: [NX3]C(=[OX1])[O;X2H,X1-]
-# quite unstable, unlikely to be found. Also hits salts
-
-Urethan: [#7X3][#6](=[OX1])[#8X2][#6]
-# also hits when part of a ring, no check whether the last C is part of carbonyl
-
-Biuret: [#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3]
-
-Semicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1]
-
-Carbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1]
-
-Semicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1]
-
-Carbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1]
-
-Thiosemicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1]
-
-Thiocarbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1]
-
-Thiosemicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1]
-
-Thiocarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1]
-
-
-Isocyanate: [NX2]=[CX2]=[OX1]
-
-Cyanate: [OX2][CX2]#[NX1]
-
-Isothiocyanate: [NX2]=[CX2]=[SX1]
-
-Thiocyanate: [SX2][CX2]#[NX1]
-
-Carbodiimide: [NX2]=[CX2]=[NX2]
-
-Orthocarbonic_derivatives: [CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I]
-# halogen allowed just once, to avoid mapping to -OCF3 and similar groups (much more
-# stable as for example C(OCH3)4)
-
-
-# I.6 Aromatics
-# -------------
-
-# I know that this classification is not very logical, arylamines are found under I.2 ...
-
-Phenol: [OX2H][c]
-
-1,2-Diphenol: [OX2H][c][c][OX2H]
-
-Arylchloride: [Cl][c]
-
-Arylfluoride: [F][c]
-
-Arylbromide: [Br][c]
-
-Aryliodide: [I][c]
-
-Arylthiol: [SX2H][c]
-
-Iminoarene: [c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])]
-# N may be substituted with H or C, but not carbonyl or similar
-# aromatic atom is always C, not S or P (these are not planar when substituted)
-
-Oxoarene: [c]=[OX1]
-
-Thioarene: [c]=[SX1]
-
-Hetero_N_basic_H: [nX3H1+0]
-# as in pyrole. uncharged to exclude pyridinium ions
-
-Hetero_N_basic_no_H: [nX3H0+0]
-# as in N-methylpyrole. uncharged to exclude pyridinium ions
-
-Hetero_N_nonbasic: [nX2,nX3+]
-# as in pyridine, pyridinium
-
-Hetero_O: [o]
-
-Hetero_S: [sX2]
-# X2 because Daylight's depictmatch falsely describes C1=CS(=O)C=C1 as aromatic
-# (is not planar because of lonepair at S)
-
-Heteroaromatic: [a;!c]
-
-
-# Part II: N, S, P, Si, B
-# =======================
-
-
-# II.1 Nitrogen
-# -------------
-
-Nitrite: [NX2](=[OX1])[O;$([X2]),$([X1-])]
-# hits nitrous acid, its anion, esters, and other O-substituted derivatives
-
-Thionitrite: [SX2][NX2]=[OX1]
-
-Nitrate: [$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])]
-# hits nitric acid, its anion, esters, and other O-substituted derivatives
-
-Nitro: [$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]
-# hits nitro groups attached to C,N, ... but not nitrates
-
-Nitroso: [NX2](=[OX1])[!#7;!#8]
-# no nitrites, no nitrosamines
-
-Azide: [NX1]~[NX2]~[NX2,NX1]
-# hits both mesomeric forms, also anion
-
-Acylazide: [CX3](=[OX1])[NX2]~[NX2]~[NX1]
-
-Diazo: [$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])]
-
-Diazonium: [#6][NX2+]#[NX1]
-
-Nitrosamine: [#7;!$(N*=O)][NX2]=[OX1]
-
-Nitrosamide: [NX2](=[OX1])N-*=O
-# includes nitrososulfonamides
-
-N-Oxide: [$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])]
-# Hits both forms. Won't hit azoxy, nitro, nitroso, or nitrate.
-
-
-Hydrazine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])]
-# no hydrazides
-
-Hydrazone: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6]
-
-Hydroxylamine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])]
-# no discrimination between O-, N-, and O,N-substitution
-
-
-# II.2 Sulfur
-# -----------
-
-Sulfon: [$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])]
-# can't be aromatic, thus S and not #16
-
-Sulfoxide: [$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])]
-
-Sulfonium: [S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])]
-# can't be aromatic, thus S and not #16
-
-Sulfuric_acid: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
-# includes anions
-
-Sulfuric_monoester: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfuric_diester: [SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfuric_monoamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]
-
-Sulfuric_diamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Sulfuric_esteramide: [SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfuric_derivative: [SX4D4](=[!#6])(=[!#6])([!#6])[!#6]
-# everything else (would not be a "true" derivative of sulfuric acid, if one of the substituents were less electronegative
-# than sulfur, but this should be very very rare, anyway)
-
-
-
-#### sulfurous acid and derivatives missing!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-
-
-
-Sulfonic_acid: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])]
-
-Sulfonamide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Sulfonic_ester: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfonic_halide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1]
-
-Sulfonic_derivative: [SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6]
-# includes all of the above and many more
-# for comparison: this is what "all sulfonic derivatives but not the ones above" would look like:
-# [$([SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6;!O])[!#6]),$([SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[!$([FX1,ClX1,BrX1,IX1]);!$([#6]);!$([OX2H]);!$([OX1-]);!$([OX2][#6;!$(C=[O,N,S])]);!$([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])])]
-
-
-Sulfinic_acid: [SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])]
-
-Sulfinic_amide: [SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Sulfinic_ester: [SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
-
-Sulfinic_halide: [SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1]
-
-Sulfinic_derivative: [SX3;$([H1]),$([H0][#6])](=[!#6])[!#6]
-
-Sulfenic_acid: [SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])]
-
-Sulfenic_amide: [SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Sulfenic_ester: [SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])]
-
-Sulfenic_halide: [SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1]
-
-Sulfenic_derivative: [SX2;$([H1]),$([H0][#6])][!#6]
-
-
-# II.3 Phosphorous
-# ----------------
-
-Phosphine: [PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])]
-# similar to amine, but less restrictive: includes also amide- and aminal-analogues
-
-Phosphine_oxide: [PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])]
-
-Phosphonium: [P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])]
-# similar to Ammonium
-
-Phosphorylen: [PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])]
-
-
-# conventions for the following acids and derivatives:
-# acids find protonated and deprotonated acids
-# esters do not find mixed anhydrides ( ...P-O-C(=O))
-# derivatives: subtituents which go in place of the OH and =O are not H or C (may also be O,
-# thus including acids and esters)
-
-Phosphonic_acid: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
-# includes anions
-
-Phosphonic_monoester: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphonic_diester: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphonic_monoamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonic_diamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonic_esteramide: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonic_acid_derivative: [PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6]
-# all of the above and much more
-
-
-Phosphoric_acid: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
-# includes anions
-
-Phosphoric_monoester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphoric_diester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphoric_triester: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphoric_monoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_diamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_triamide: [PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_monoestermonoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_diestermonoamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_monoesterdiamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphoric_acid_derivative: [PX4D4](=[!#6])([!#6])([!#6])[!#6]
-
-
-Phosphinic_acid: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])]
-
-Phosphinic_ester: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphinic_amide: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphinic_acid_derivative: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6]
-
-
-Phosphonous_acid: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
-
-Phosphonous_monoester: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphonous_diester: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
-
-Phosphonous_monoamide: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonous_diamide: [PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonous_esteramide: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphonous_derivatives: [PX3;$([D2]),$([D3][#6])]([!#6])[!#6]
-
-
-Phosphinous_acid: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])]
-
-Phosphinous_ester: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])]
-
-Phosphinous_amide: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
-
-Phosphinous_derivatives: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6]
-
-
-# II.4 Silicon
-# ------------
-
-Quart_silane: [SiX4]([#6])([#6])([#6])[#6]
-# four C-substituents. non-reactive, non-toxic, in experimental phase for drug development
-
-Non-quart_silane: [SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])]
-# has 1-4 hydride(s), reactive. Daylight's depictmatch does not add hydrogens automatically to
-# the free positions at Si, thus Hs had to be added implicitly
-
-Silylmonohalide: [SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6]
-# reagents for inserting protection groups
-
-Het_trialkylsilane: [SiX4]([!#6])([#6])([#6])[#6]
-# mostly acid-labile protection groups such as trimethylsilyl-ethers
-
-Dihet_dialkylsilane: [SiX4]([!#6])([!#6])([#6])[#6]
-
-Trihet_alkylsilane: [SiX4]([!#6])([!#6])([!#6])[#6]
-
-Silicic_acid_derivative: [SiX4]([!#6])([!#6])([!#6])[!#6]
-# four substituent which are neither C nor H
-
-
-# II.5 Boron
-# ----------
-
-Trialkylborane: [BX3]([#6])([#6])[#6]
-# also carbonyls allowed
-
-Boric_acid_derivatives: [BX3]([!#6])([!#6])[!#6]
-# includes acids, esters, amides, ... H-substituent at B is very rare.
-
-Boronic_acid_derivative: [BX3]([!#6])([!#6])[!#6]
-# # includes acids, esters, amides, ...
-
-Borohydride: [BH1,BH2,BH3,BH4]
-# at least one H attached to B
-
-Quaternary_boron: [BX4]
-# mostly borates (negative charge), in complex with Lewis-base
-
-
-
-# Part III: Some Special Patterns
-# ===============================
-
-
-# III.1 Chains
-# ------------
-
-# some simple chains
-
-
-
-# III.2 Rings
-# -----------
-
-Aromatic: a
-
-Heterocyclic: [!#6;!R0]
-# may be aromatic or not
-
-Epoxide: [OX2r3]1[#6r3][#6r3]1
-# toxic/reactive. may be annelated to aromat, but must not be aromatic itself (oxirane-2,3-dione)
-
-NH_aziridine: [NX3H1r3]1[#6r3][#6r3]1
-# toxic/reactive according to Maybridge's garbage filter
-
-Spiro: [D4R;$(*(@*)(@*)(@*)@*)]
-# at least two different rings can be found which are sharing just one atom.
-# these two rings can be connected by a third ring, so it matches also some
-# bridged systems, like morphine
-
-Annelated_rings: [R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]
-# two different rings sharing exactly two atoms
-
-Bridged_rings: [R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])]
-# part of two or more rings, not spiro, not annelated -> finds bridgehead atoms,
-# but only if they are not annelated at the same time - otherwise impossible (?)
-# to distinguish from non-bridgehead annelated atoms
-
-# some basic ring-patterns (just size, no other information):
-
-
-
-
-
-# III.3 Sugars and Nucleosides/Nucleotides, Steroids
-# --------------------------------------------------
-
-# because of the large variety of sugar derivatives, different patterns can be applied.
-# The choice of patterns and their combinations will depend on the contents of the database
-# e.g. natural products, nucleoside analoges with modified sugars, ... as well as on the
-# desired restriction
-
-
-Sugar_pattern_1: [OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)]
-# 5 or 6-membered ring containing one O and at least one (r5) or two (r6) oxygen-substituents.
-
-Sugar_pattern_2: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
-# 5 or 6-membered ring containing one O and an acetal-like bond at postion 2.
-
-Sugar_pattern_combi: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)]
-# combination of the two above
-
-Sugar_pattern_2_reducing: [OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)]
-# 5 or 6-membered cyclic hemi-acetal
-
-Sugar_pattern_2_alpha: [OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
-# 5 or 6-membered cyclic hemi-acetal
-
-Sugar_pattern_2_beta: [OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
-# 5 or 6-membered cyclic hemi-acetal
-
-##Poly_sugar_1: ([OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)].[OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)])
-# pattern1 occours more than once (in same molecule, but moieties don't have to be adjacent!)
-
-##Poly_sugar_2: ([OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)].[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)])
-# pattern2 occours more than once (in same molecule, but moieties don't have to be adjacent!)
-
-
-# III.4 Everything else...
-# ------------------------
-
-Conjugated_double_bond: *=*[*]=,#,:[*]
-
-Conjugated_tripple_bond: *#*[*]=,#,:[*]
-
-Cis_double_bond: */[D2]=[D2]\*
-# only one single-bonded substituent on each DB-atom. no aromats.
-# only found when character of DB is explicitely stated.
-
-Trans_double_bond: */[D2]=[D2]/*
-# analog
-
-Mixed_anhydrides: [$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))]
-# should hits all combinations of two acids
-
-Halogen_on_hetero: [FX1,ClX1,BrX1,IX1][!#6]
-
-Halogen_multi_subst: [F,Cl,Br,I;!$([X1]);!$([X0-])]
-# Halogen which is not mono-substituted nor an anion, e.g. chlorate.
-# Most of these cases should be also filtered by Halogen_on_hetero.
-
-Trifluoromethyl: [FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1])
-# C with three F attached, connected to anything which is not another halogen
-
-C_ONS_bond: [#6]~[#7,#8,#16]
-# probably all drug-like molecules have at least one O, N, or S connected to a C -> nice filter
-
-## Mixture: (*).(*)
-# two or more seperate parts, may also be salt
-# component-level grouping is not yet supported in Open Babel Version 2.0
-
-
-Charged: [!+0]
-
-Anion: [-1,-2,-3,-4,-5,-6,-7]
-
-Kation: [+1,+2,+3,+4,+5,+6,+7]
-
-Salt: ([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7])
-# two or more seperate components with opposite charges
-
-##Zwitterion: ([-1,-2,-3,-4,-5,-6,-7].[+1,+2,+3,+4,+5,+6,+7])
-# both negative and positive charges somewhere within the same molecule.
-
-1,3-Tautomerizable: [$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)]
-# 1,3 migration of H allowed. Includes keto/enol and amide/enamide.
-# Aromatic rings must stay aromatic - no keto form of phenol
-
-1,5-Tautomerizable: [$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)]
-
-Rotatable_bond: [!$(*#*)&!D1]-!@[!$(*#*)&!D1]
-# taken from http://www.daylight.com/support/contrib/smarts/content.html
-
-Michael_acceptor: [CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])]
-# the classical case: C=C near carbonyl, nitrile, nitro, or similar
-# Oxo-heteroaromats and similar are not included.
-
-Dicarbodiazene: [CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1])
-# Michael-like acceptor, see Mitsunobu reaction
-
-# H-Bond_donor:
-
-# H-Bond_acceptor:
-
-# Pos_ionizable:
-
-# Neg_ionizable:
-
-# Unlikely_ions:
-# O+,N-,C+,C-, ...
-
-CH-acidic: [$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)]
-# C-H alpha to carbony, nitro or similar, C is not double-bonded, only C, H, S,P=O and nitro substituents allowed.
-# pentadiene is included. acids, their salts, prim./sec. amides, and imides are excluded.
-# hits also CH-acidic_strong
-
-CH-acidic_strong: [CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]
-# same as above (without pentadiene), but carbonyl or similar on two or three sides
-
-Chiral_center_specified: [$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)]
-# Hits atoms with tetrahedral chirality, if chiral center is specified in the SMILES string
-# depictmach does not find oxonium, sulfonium, or sulfoxides!
-
-# Chiral_center_unspecified: [$([*@?](~*)(~*)(*)*),$([*@?H](*)(*)*),$([*@?](~*)(*)*),$([*@?H](~*)~*)]
-# Hits atoms with tetrahedral chirality, if chiral center is not specified in the SMILES string
-# "@?" (unspecified chirality) is not yet supported in Open Babel Version 2.0
-
\ No newline at end of file
--- a/CADDSuite-1.6/data/OpenBabel/UFF.prm	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,277 +0,0 @@
-#
-# Open Babel file: UFF.prm
-#
-# Force field parameters for UFF, the Universal Force Field
-# Used by OBForceField and OBUFFForceField
-#
-# J. Am. Chem. Soc. (1992) 114(25) p. 10024-10035.
-# The parameters in this file are taken from the UFF implementation in RDKit
-# http://rdkit.org/
-#
-# Atom typing rules are based on UFF published atom descriptions
-# atom [SMARTS] [atomtype] [description]
-# These must be sorted according to the element and complexity
-#  of the type rule (i.e., generic rules first, more specific rules later)
-#
-# Parameters follow later
-# param Atom	r1	theta0	x1	D1	zeta	Z1	Vi	Uj	Xi	Hard	Radius
-
-#atom [#0]     Du          Dummy atom (e.g., ligand attachment point)
-atom [#1]     H_          Generic hydrogen
-atom [#1D2]   H_b         Bridging hydrogen
-atom [#2]     He4+4       Helium
-atom [#3]     Li          Lithium
-atom [#4]     Be3+2       Generic Be
-atom [#5]     B_2         Trigonal planar boron
-atom [#5D4]   B_3         Tetrahedral boron
-atom [#6]     C_3         Generic sp3 C
-atom [C^2]    C_2         sp2 non-aromatic C
-atom [C^1]    C_1         sp hybridized C
-atom [c]      C_R         aromatic C
-atom [#6H1D3r5] C_R       aromatic C (cyclopentadienyl ring)
-atom [#7]     N_3         Generic sp3 N
-atom [N^2]    N_2         sp2 non-aromatic N
-atom [N^1]    N_1         sp hybridized N
-atom [n]      N_R         aromatic N
-atom [#8]     O_3         generic, sp3 hybridized O
-atom [#8][#14] O_3_z      sp3 hybridized O for zeolites
-atom [O^2]    O_2         sp2 hybridized O
-atom [O^1]    O_1         sp hybridized O
-atom [o]      O_R         aromatic O
-atom [#9]     F_          generic F
-atom [#10]    Ne4+4
-atom [#11]    Na
-atom [#12]    Mg3+2
-atom [#13]    Al3
-atom [#14]    Si3
-#atom [#15]   P_3+q       Organometallic phosphine ligands
-atom [#15]    P_3+3       generic phosphorus
-atom [#15D5]  P_3+5       formal charge +5
-atom [#16]    S_3+2       generic S
-atom [#16+4]  S_3+4       S+4  ( SO2 )
-atom [#16+6]  S_3+6       S+6  ( SO3 / H2SO4 )
-atom [S^2]    S_2         non-aromatic sp2 S
-atom [s]      S_R         aromatic S
-atom [#17]    Cl
-atom [#18]    Ar4+4
-atom [#19]    K_
-atom [#20]    Ca6+2
-atom [#21]    Sc3+3
-atom [#22]    Ti6+4       generic Ti (6-valent)
-atom [#22D3]  Ti3+4
-atom [#23]    V_3+5
-atom [#24]    Cr6+3
-atom [#25]    Mn6+2
-atom [#26]    Fe6+2       generic Fe (6-valent)
-atom [#26D3]  Fe3+2
-atom [#27]    Co6+3
-atom [#28]    Ni4+2
-atom [#29]    Cu3+1
-atom [#30]    Zn3+2
-atom [#31]    Ga3+3
-atom [#32]    Ge3
-atom [#33]    As3+3
-atom [#34]    Se3+2
-atom [#35]    Br
-atom [#36]    Kr4+4
-atom [#37]    Rb
-atom [#38]    Sr6+2
-atom [#39]    Y_3+3
-atom [#40]    Zr3+4
-atom [#41]    Nb3+5
-atom [#42]    Mo6+6       generic Mo (6-valent)
-atom [#42D3]  Mo3+6       trivalent Mo
-atom [#43]    Tc6+5
-atom [#44]    Ru6+2
-atom [#45]    Rh6+3
-atom [#46]    Pd4+2
-atom [#47]    Ag1+1
-atom [#48]    Cd3+2
-atom [#49]    In3+3
-atom [#50]    Sn3
-atom [#51]    Sb3+3
-atom [#52]    Te3+2
-atom [#53]    I_
-atom [#54]    Xe4+4
-atom [#55]     Cs
-atom [#56]     Ba6+2
-atom [#57]     La3+3
-atom [#58]     Ce6+3
-atom [#59]     Pr6+3
-atom [#60]     Nd6+3
-atom [#61]     Pm6+3
-atom [#62]     Sm6+3
-atom [#63]     Eu6+3
-atom [#64]     Gd6+3
-atom [#65]     Tb6+3
-atom [#66]     Dy6+3
-atom [#67]     Ho6+3
-atom [#68]     Er6+3
-atom [#69]     Tm6+3
-atom [#70]     Yb6+3
-atom [#71]     Lu6+3
-atom [#72]     Hf3+4
-atom [#73]     Ta3+5
-atom [#74]     W_6+6       generic W (6-valent)
-atom [#74D3+4] W_3+4
-atom [#74D3+6] W_3+6
-atom [#75]     Re6+5       generic Re (6-valent)
-atom [#75D3]   Re3+7       trivalent Re
-atom [#76]     Os6+6
-atom [#77]     Ir6+3
-atom [#78]     Pt4+2
-atom [#79]     Au4+3
-atom [#80]     Hg1+2
-atom [#81]     Tl3+3
-atom [#82]     Pb3
-atom [#83]     Bi3+3
-atom [#84]     Po3+2
-atom [#85]     At
-atom [#86]     Rn4+4
-atom [#87]     Fr
-atom [#88]     Ra6+2
-atom [#89]     Ac6+3
-atom [#90]     Th6+4
-atom [#91]     Pa6+4
-atom [#92]     U_6+4
-atom [#93]     Np6+4
-atom [#94]     Pu6+4
-atom [#95]     Am6+4
-atom [#96]     Cm6+3
-atom [#97]     Bk6+3
-atom [#98]     Cf6+3
-atom [#99]     Es6+3
-atom [#100]    Fm6+3
-atom [#101]    Md6+3
-atom [#102]    No6+3
-atom [#103]    Lw6+3
-
-# Atom          r1	theta0	x1	D1	zeta	Z1	Vi	Uj	Xi	Hard	Radius
-param Du  0.01   180 0.4 5000 12	10.0	0 0 9.66	14.92	0.7
-param H_	0.354	180	2.886	0.044	12	0.712	0	0	4.528	6.9452	0.371
-param H_b	0.46	83.5	2.886	0.044	12	0.712	0	0	4.528	6.9452	0.371
-param He4+4	0.849	90	2.362	0.056	15.24	0.098	0	0	9.66	14.92	1.3
-param Li	1.336	180	2.451	0.025	12	1.026	0	2	3.006	2.386	1.557
-param Be3+2	1.074	109.47	2.745	0.085	12	1.565	0	2	4.877	4.443	1.24
-param B_3	0.838	109.47	4.083	0.18	12.052	1.755	0	2	5.11	4.75	0.822
-param B_2	0.828	120	4.083	0.18	12.052	1.755	0	2	5.11	4.75	0.822
-param C_3	0.757	109.47	3.851	0.105	12.73	1.912	2.119	2	5.343	5.063	0.759
-param C_R	0.729	120	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
-param C_2	0.732	120	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
-param C_1	0.706	180	3.851	0.105	12.73	1.912	0	2	5.343	5.063	0.759
-param N_3	0.7	106.7	3.66	0.069	13.407	2.544	0.45	2	6.899	5.88	0.715
-param N_R	0.699	120	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
-param N_2	0.685	111.2	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
-param N_1	0.656	180	3.66	0.069	13.407	2.544	0	2	6.899	5.88	0.715
-param O_3	0.658	104.51	3.5	0.06	14.085	2.3	0.018	2	8.741	6.682	0.669
-param O_3_z	0.528	146	3.5	0.06	14.085	2.3	0.018	2	8.741	6.682	0.669
-param O_R	0.68	110	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
-param O_2	0.634	120	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
-param O_1	0.639	180	3.5	0.06	14.085	2.3	0	2	8.741	6.682	0.669
-param F_	0.668	180	3.364	0.05	14.762	1.735	0	2	10.874	7.474	0.706
-param Ne4+4	0.92	90	3.243	0.042	15.44	0.194	0	2	11.04	10.55	1.768
-param Na	1.539	180	2.983	0.03	12	1.081	0	1.25	2.843	2.296	2.085
-param Mg3+2	1.421	109.47	3.021	0.111	12	1.787	0	1.25	3.951	3.693	1.5
-param Al3	1.244	109.47	4.499	0.505	11.278	1.792	0	1.25	4.06	3.59	1.201
-param Si3	1.117	109.47	4.295	0.402	12.175	2.323	1.225	1.25	4.168	3.487	1.176
-param P_3+3	1.101	93.8	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
-param P_3+5	1.056	109.47	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
-param P_3+q	1.056	109.47	4.147	0.305	13.072	2.863	2.4	1.25	5.463	4	1.102
-param S_3+2	1.064	92.1	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
-param S_3+4	1.049	103.2	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
-param S_3+6	1.027	109.47	4.035	0.274	13.969	2.703	0.484	1.25	6.928	4.486	1.047
-param S_R	1.077	92.2	4.035	0.274	13.969	2.703	0	1.25	6.928	4.486	1.047
-param S_2	0.854	120	4.035	0.274	13.969	2.703	0	1.25	6.928	4.486	1.047
-param Cl	1.044	180	3.947	0.227	14.866	2.348	0	1.25	8.564	4.946	0.994
-param Ar4+4	1.032	90	3.868	0.185	15.763	0.3	0	1.25	9.465	6.355	2.108
-param K_	1.953	180	3.812	0.035	12	1.165	0	0.7	2.421	1.92	2.586
-param Ca6+2	1.761	90	3.399	0.238	12	2.141	0	0.7	3.231	2.88	2
-param Sc3+3	1.513	109.47	3.295	0.019	12	2.592	0	0.7	3.395	3.08	1.75
-param Ti3+4	1.412	109.47	3.175	0.017	12	2.659	0	0.7	3.47	3.38	1.607
-param Ti6+4	1.412	90	3.175	0.017	12	2.659	0	0.7	3.47	3.38	1.607
-param V_3+5	1.402	109.47	3.144	0.016	12	2.679	0	0.7	3.65	3.41	1.47
-param Cr6+3	1.345	90	3.023	0.015	12	2.463	0	0.7	3.415	3.865	1.402
-param Mn6+2	1.382	90	2.961	0.013	12	2.43	0	0.7	3.325	4.105	1.533
-param Fe3+2	1.27	109.47	2.912	0.013	12	2.43	0	0.7	3.76	4.14	1.393
-param Fe6+2	1.335	90	2.912	0.013	12	2.43	0	0.7	3.76	4.14	1.393
-param Co6+3	1.241	90	2.872	0.014	12	2.43	0	0.7	4.105	4.175	1.406
-param Ni4+2	1.164	90	2.834	0.015	12	2.43	0	0.7	4.465	4.205	1.398
-param Cu3+1	1.302	109.47	3.495	0.005	12	1.756	0	0.7	4.2	4.22	1.434
-param Zn3+2	1.193	109.47	2.763	0.124	12	1.308	0	0.7	5.106	4.285	1.4
-param Ga3+3	1.26	109.47	4.383	0.415	11	1.821	0	0.7	3.641	3.16	1.211
-param Ge3	1.197	109.47	4.28	0.379	12	2.789	0.701	0.7	4.051	3.438	1.189
-param As3+3	1.211	92.1	4.23	0.309	13	2.864	1.5	0.7	5.188	3.809	1.204
-param Se3+2	1.19	90.6	4.205	0.291	14	2.764	0.335	0.7	6.428	4.131	1.224
-param Br	1.192	180	4.189	0.251	15	2.519	0	0.7	7.79	4.425	1.141
-param Kr4+4	1.147	90	4.141	0.22	16	0.452	0	0.7	8.505	5.715	2.27
-param Rb	2.26	180	4.114	0.04	12	1.592	0	0.2	2.331	1.846	2.77
-param Sr6+2	2.052	90	3.641	0.235	12	2.449	0	0.2	3.024	2.44	2.415
-param Y_3+3	1.698	109.47	3.345	0.072	12	3.257	0	0.2	3.83	2.81	1.998
-param Zr3+4	1.564	109.47	3.124	0.069	12	3.667	0	0.2	3.4	3.55	1.758
-param Nb3+5	1.473	109.47	3.165	0.059	12	3.618	0	0.2	3.55	3.38	1.603
-param Mo6+6	1.467	90	3.052	0.056	12	3.4	0	0.2	3.465	3.755	1.53
-param Mo3+6	1.484	109.47	3.052	0.056	12	3.4	0	0.2	3.465	3.755	1.53
-param Tc6+5	1.322	90	2.998	0.048	12	3.4	0	0.2	3.29	3.99	1.5
-param Ru6+2	1.478	90	2.963	0.056	12	3.4	0	0.2	3.575	4.015	1.5
-param Rh6+3	1.332	90	2.929	0.053	12	3.5	0	0.2	3.975	4.005	1.509
-param Pd4+2	1.338	90	2.899	0.048	12	3.21	0	0.2	4.32	4	1.544
-param Ag1+1	1.386	180	3.148	0.036	12	1.956	0	0.2	4.436	3.134	1.622
-param Cd3+2	1.403	109.47	2.848	0.228	12	1.65	0	0.2	5.034	3.957	1.6
-param In3+3	1.459	109.47	4.463	0.599	11	2.07	0	0.2	3.506	2.896	1.404
-param Sn3	1.398	109.47	4.392	0.567	12	2.961	0.199	0.2	3.987	3.124	1.354
-param Sb3+3	1.407	91.6	4.42	0.449	13	2.704	1.1	0.2	4.899	3.342	1.404
-param Te3+2	1.386	90.25	4.47	0.398	14	2.882	0.3	0.2	5.816	3.526	1.38
-param I_	1.382	180	4.5	0.339	15	2.65	0	0.2	6.822	3.762	1.333
-param Xe4+4	1.267	90	4.404	0.332	12	0.556	0	0.2	7.595	4.975	2.459
-param Cs	2.57	180	4.517	0.045	12	1.573	0	0.1	2.183	1.711	2.984
-param Ba6+2	2.277	90	3.703	0.364	12	2.727	0	0.1	2.814	2.396	2.442
-param La3+3	1.943	109.47	3.522	0.017	12	3.3	0	0.1	2.8355	2.7415	2.071
-param Ce6+3	1.841	90	3.556	0.013	12	3.3	0	0.1	2.774	2.692	1.925
-param Pr6+3	1.823	90	3.606	0.01	12	3.3	0	0.1	2.858	2.564	2.007
-param Nd6+3	1.816	90	3.575	0.01	12	3.3	0	0.1	2.8685	2.6205	2.007
-param Pm6+3	1.801	90	3.547	0.009	12	3.3	0	0.1	2.881	2.673	2
-param Sm6+3	1.78	90	3.52	0.008	12	3.3	0	0.1	2.9115	2.7195	1.978
-param Eu6+3	1.771	90	3.493	0.008	12	3.3	0	0.1	2.8785	2.7875	2.227
-param Gd6+3	1.735	90	3.368	0.009	12	3.3	0	0.1	3.1665	2.9745	1.968
-param Tb6+3	1.732	90	3.451	0.007	12	3.3	0	0.1	3.018	2.834	1.954
-param Dy6+3	1.71	90	3.428	0.007	12	3.3	0	0.1	3.0555	2.8715	1.934
-param Ho6+3	1.696	90	3.409	0.007	12	3.416	0	0.1	3.127	2.891	1.925
-param Er6+3	1.673	90	3.391	0.007	12	3.3	0	0.1	3.1865	2.9145	1.915
-param Tm6+3	1.66	90	3.374	0.006	12	3.3	0	0.1	3.2514	2.9329	2
-param Yb6+3	1.637	90	3.355	0.228	12	2.618	0	0.1	3.2889	2.965	2.158
-param Lu6+3	1.671	90	3.64	0.041	12	3.271	0	0.1	2.9629	2.4629	1.896
-param Hf3+4	1.611	109.47	3.141	0.072	12	3.921	0	0.1	3.7	3.4	1.759
-param Ta3+5	1.511	109.47	3.17	0.081	12	4.075	0	0.1	5.1	2.85	1.605
-param W_6+6	1.392	90	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
-param W_3+4	1.526	109.47	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
-param W_3+6	1.38	109.47	3.069	0.067	12	3.7	0	0.1	4.63	3.31	1.538
-param Re6+5	1.372	90	2.954	0.066	12	3.7	0	0.1	3.96	3.92	1.6
-param Re3+7	1.314	109.47	2.954	0.066	12	3.7	0	0.1	3.96	3.92	1.6
-param Os6+6	1.372	90	3.12	0.037	12	3.7	0	0.1	5.14	3.63	1.7
-param Ir6+3	1.371	90	2.84	0.073	12	3.731	0	0.1	5	4	1.866
-param Pt4+2	1.364	90	2.754	0.08	12	3.382	0	0.1	4.79	4.43	1.557
-param Au4+3	1.262	90	3.293	0.039	12	2.625	0	0.1	4.894	2.586	1.618
-param Hg1+2	1.34	180	2.705	0.385	12	1.75	0	0.1	6.27	4.16	1.6
-param Tl3+3	1.518	120	4.347	0.68	11	2.068	0	0.1	3.2	2.9	1.53
-param Pb3	1.459	109.47	4.297	0.663	12	2.846	0.1	0.1	3.9	3.53	1.444
-param Bi3+3	1.512	90	4.37	0.518	13	2.47	1	0.1	4.69	3.74	1.514
-param Po3+2	1.5	90	4.709	0.325	14	2.33	0.3	0.1	4.21	4.21	1.48
-param At	1.545	180	4.75	0.284	15	2.24	0	0.1	4.75	4.75	1.47
-param Rn4+4	1.42	90	4.765	0.248	16	0.583	0	0.1	5.37	5.37	2.2
-param Fr	2.88	180	4.9	0.05	12	1.847	0	0	2	2	2.3
-param Ra6+2	2.512	90	3.677	0.404	12	2.92	0	0	2.843	2.434	2.2
-param Ac6+3	1.983	90	3.478	0.033	12	3.9	0	0	2.835	2.835	2.108
-param Th6+4	1.721	90	3.396	0.026	12	4.202	0	0	3.175	2.905	2.018
-param Pa6+4	1.711	90	3.424	0.022	12	3.9	0	0	2.985	2.905	1.8
-param U_6+4	1.684	90	3.395	0.022	12	3.9	0	0	3.341	2.853	1.713
-param Np6+4	1.666	90	3.424	0.019	12	3.9	0	0	3.549	2.717	1.8
-param Pu6+4	1.657	90	3.424	0.016	12	3.9	0	0	3.243	2.819	1.84
-param Am6+4	1.66	90	3.381	0.014	12	3.9	0	0	2.9895	3.0035	1.942
-param Cm6+3	1.801	90	3.326	0.013	12	3.9	0	0	2.8315	3.1895	1.9
-param Bk6+3	1.761	90	3.339	0.013	12	3.9	0	0	3.1935	3.0355	1.9
-param Cf6+3	1.75	90	3.313	0.013	12	3.9	0	0	3.197	3.101	1.9
-param Es6+3	1.724	90	3.299	0.012	12	3.9	0	0	3.333	3.089	1.9
-param Fm6+3	1.712	90	3.286	0.012	12	3.9	0	0	3.4	3.1	1.9
-param Md6+3	1.689	90	3.274	0.011	12	3.9	0	0	3.47	3.11	1.9
-param No6+3	1.679	90	3.248	0.011	12	3.9	0	0	3.475	3.175	1.9
-param Lw6+3	1.698	90	3.236	0.011	12	3.9	0	0	3.5	3.2	1.9
--- a/CADDSuite-1.6/data/OpenBabel/aromatic.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,43 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_AROMATIC_H
-#define OB_AROMATIC_H
-
-namespace OpenBabel
-{
-static const char AromaticData[] = {
- 0x5B,0x23,0x36,0x72,0x44,0x32,0x5D,0x09,0x09,0x09,0x31,0x09,0x31,0x0A,0x5B,
- 0x23,0x36,0x72,0x44,0x33,0x5D,0x7E,0x21,0x40,0x5B,0x23,0x38,0x5D,0x09,0x09,
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- 0x44,0x33,0x5D,0x3D,0x21,0x40,0x4F,0x09,0x09,0x32,0x09,0x32,0x0A,0x5B,0x23,
- 0x31,0x35,0x72,0x44,0x33,0x5D,0x09,0x09,0x32,0x09,0x32,0x0A,0x5B,0x23,0x33,
- 0x34,0x72,0x44,0x32,0x5D,0x09,0x09,0x32,0x09,0x32,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_AROMATIC_H
-
--- a/CADDSuite-1.6/data/OpenBabel/aromatic.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,59 +0,0 @@
-##############################################################################
-#                                                                            #
-#	                Open Babel file: aromatic.txt                            # #                                                                            #
-#                                                                            #
-#  Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc.              #
-#  Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison               #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-# SMARTS patterns with minimum and maximum pi-electrons contributed to an    #
-#   aromatic system (used by typer.cpp:OBAromaticTyper)                      #
-# The LAST PATTERN MATCHED is used to assign values, so that patterns should #
-#   be ordered from more general to more specific                            #
-#                                                                            #
-##############################################################################
-
-#PATTERN		MIN	MAX
-
-#carbon patterns
-[#6rD2]			1	1
-# exo ketone or alcohol -- don't know which
-[#6rD3]~!@[#8]		0	1
-[#6rD2+,#6rD3+]		1	1
-[#6r]=@*		1	1
-[#6rD3]=!@*		1	1
-# external double bonds to hetero atoms contribute no electrons to the
-# aromatic systems -- quinoid systems are non-aromatic, e.g. 1,4-benzoquinone
-[#6rD3]=!@[!#6]		0	0
-[#6rD3-]		2	2
-
-#nitrogen patterns
-[#7rD2]			1	2
-[#7rD3]                 1       2
-[#7r](-@*)-@*  		1	2
-[#7rD2]=@*		1	1
-[#7rD3+]		1	1
-[#7rD3]=O		1	1
-[#7rD2-]		2	2
-
-#oxygen patterns
-[#8r]			2	2
-[#8r+]			1	1
-
-#sulfur patterns
-[#16rD2]		2	2
-[#16rD2+]		1	1
-[#16rD3]=!@O		2	2
-
-#other misc patterns
-# Accounts Chem Res 1978 11 p. 153
-# phosphole, phosphabenzene (not v. aromatic)
-[#15rD3]		2	2
-# selenophene
-[#34rD2]		2	2
-# arsabenzene, etc. (*really* not v. aromatic)
-#[#33rD3]		2	2
-# tellurophene, etc. (*really* not v. aromatic)
-#[#52rD2]		2	2
-# stilbabenzene, etc. (very little aromatic character)
-#[#51rD3]		2	2
--- a/CADDSuite-1.6/data/OpenBabel/atomtyp.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,316 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_ATOMTYP_H
-#define OB_ATOMTYP_H
-
-namespace OpenBabel
-{
-static const char AtomTypeData[] = {
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- 0x29,0x29,0x5D,0x20,0x30,0x20,0x23,0x20,0x52,0x2D,0x50,0x2B,0x4F,0x32,0x0A,
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- 0x5D,0x20,0x34,0x20,0x23,0x65,0x2E,0x67,0x2E,0x20,0x4F,0x5B,0x53,0x5D,0x28,
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- 0x2D,0x5D,0x0A,0x49,0x4D,0x50,0x56,0x41,0x4C,0x20,0x5B,0x23,0x33,0x31,0x5D,
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- 0x32,0x0A,0x49,0x4D,0x50,0x56,0x41,0x4C,0x20,0x5B,0x23,0x33,0x35,0x44,0x30,
- 0x5D,0x20,0x31,0x0A,0x49,0x4D,0x50,0x56,0x41,0x4C,0x20,0x5B,0x23,0x33,0x35,
- 0x44,0x30,0x2D,0x5D,0x20,0x30,0x20,0x23,0x5B,0x42,0x72,0x2D,0x5D,0x0A,0x49,
- 0x4D,0x50,0x56,0x41,0x4C,0x20,0x5B,0x23,0x35,0x32,0x5D,0x20,0x32,0x0A,0x49,
- 0x4D,0x50,0x56,0x41,0x4C,0x20,0x5B,0x23,0x35,0x33,0x44,0x30,0x5D,0x20,0x31,
- 0x0A,0x49,0x4D,0x50,0x56,0x41,0x4C,0x20,0x5B,0x23,0x35,0x33,0x44,0x30,0x2D,
- 0x5D,0x20,0x30,0x20,0x23,0x5B,0x49,0x2D,0x5D,0x0A,0x45,0x58,0x54,0x54,0x59,
- 0x50,0x20,0x5B,0x23,0x31,0x5D,0x5B,0x23,0x38,0x5D,0x20,0x48,0x4F,0x0A,0x45,
- 0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x37,0x5E,0x33,0x5D,0x20,0x4E,0x33,
- 0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x37,0x58,0x34,0x5D,0x20,
- 0x4E,0x33,0x2B,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x37,0x5E,
- 0x32,0x5D,0x20,0x4E,0x70,0x6C,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,
- 0x23,0x37,0x5E,0x31,0x5D,0x20,0x4E,0x31,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,
- 0x20,0x5B,0x24,0x28,0x4E,0x3D,0x2A,0x29,0x5D,0x20,0x4E,0x32,0x0A,0x45,0x58,
- 0x54,0x54,0x59,0x50,0x20,0x5B,0x24,0x28,0x5B,0x4E,0x72,0x30,0x5D,0x43,0x28,
- 0x3D,0x5B,0x4E,0x72,0x30,0x5D,0x29,0x5B,0x4E,0x72,0x30,0x5D,0x29,0x5D,0x20,
- 0x4E,0x67,0x2B,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x24,0x28,0x5B,
- 0x4E,0x72,0x30,0x5D,0x3D,0x43,0x28,0x5B,0x4E,0x72,0x30,0x5D,0x29,0x5B,0x4E,
- 0x72,0x30,0x5D,0x29,0x5D,0x20,0x4E,0x67,0x2B,0x0A,0x45,0x58,0x54,0x54,0x59,
- 0x50,0x20,0x5B,0x24,0x28,0x5B,0x4E,0x44,0x31,0x5D,0x3D,0x43,0x5B,0x4E,0x44,
- 0x31,0x5D,0x29,0x5D,0x20,0x4E,0x67,0x2B,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,
- 0x20,0x5B,0x24,0x28,0x5B,0x4E,0x44,0x31,0x5D,0x43,0x3D,0x5B,0x4E,0x44,0x31,
- 0x5D,0x29,0x5D,0x20,0x4E,0x67,0x2B,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,
- 0x5B,0x24,0x28,0x4E,0x28,0x4F,0x29,0x2A,0x29,0x5D,0x20,0x4E,0x6F,0x78,0x0A,
- 0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x24,0x28,0x4E,0x43,0x3D,0x5B,0x4F,
- 0x2C,0x53,0x5D,0x29,0x5D,0x20,0x4E,0x61,0x6D,0x0A,0x45,0x58,0x54,0x54,0x59,
- 0x50,0x20,0x5B,0x24,0x28,0x4E,0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x7E,
- 0x5B,0x4F,0x44,0x31,0x5D,0x29,0x5D,0x20,0x4E,0x74,0x72,0x0A,0x45,0x58,0x54,
- 0x54,0x59,0x50,0x20,0x5B,0x6E,0x5D,0x20,0x4E,0x61,0x72,0x0A,0x45,0x58,0x54,
- 0x54,0x59,0x50,0x20,0x5B,0x23,0x36,0x5E,0x33,0x5D,0x20,0x43,0x33,0x0A,0x45,
- 0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x36,0x5E,0x32,0x5D,0x20,0x43,0x32,
- 0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x24,0x28,0x43,0x28,0x3D,0x4F,
- 0x29,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x5D,0x20,0x43,0x61,0x63,0x0A,0x45,0x58,
- 0x54,0x54,0x59,0x50,0x20,0x5B,0x63,0x5D,0x20,0x43,0x61,0x72,0x0A,0x45,0x58,
- 0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x36,0x5E,0x31,0x5D,0x20,0x43,0x31,0x0A,
- 0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x36,0x2B,0x5D,0x20,0x43,0x2B,
- 0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x36,0x2D,0x5D,0x20,0x43,
- 0x2D,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x38,0x5E,0x33,0x5D,
- 0x20,0x4F,0x33,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x38,0x5E,
- 0x32,0x5D,0x20,0x4F,0x32,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x24,
- 0x28,0x4F,0x61,0x29,0x5D,0x20,0x4F,0x32,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,
- 0x20,0x5B,0x24,0x28,0x5B,0x4F,0x44,0x32,0x5D,0x43,0x3D,0x5B,0x4F,0x2C,0x53,
- 0x5D,0x29,0x5D,0x20,0x4F,0x33,0x20,0x23,0x65,0x73,0x74,0x65,0x72,0x20,0x6F,
- 0x78,0x79,0x67,0x65,0x6E,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x24,
- 0x28,0x4F,0x61,0x29,0x5D,0x20,0x4F,0x33,0x20,0x23,0x61,0x72,0x6F,0x6D,0x61,
- 0x74,0x69,0x63,0x20,0x65,0x74,0x68,0x65,0x72,0x0A,0x45,0x58,0x54,0x54,0x59,
- 0x50,0x20,0x5B,0x23,0x38,0x2D,0x5D,0x20,0x4F,0x2D,0x0A,0x45,0x58,0x54,0x54,
- 0x59,0x50,0x20,0x5B,0x24,0x28,0x5B,0x23,0x38,0x44,0x31,0x5D,0x7E,0x5B,0x23,
- 0x36,0x5E,0x32,0x5D,0x7E,0x5B,0x23,0x38,0x44,0x31,0x5D,0x29,0x5D,0x20,0x4F,
- 0x2E,0x63,0x6F,0x32,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x31,
- 0x35,0x5D,0x20,0x50,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x31,
- 0x35,0x58,0x34,0x2B,0x5D,0x20,0x50,0x33,0x2B,0x0A,0x45,0x58,0x54,0x54,0x59,
- 0x50,0x20,0x5B,0x23,0x31,0x35,0x3B,0x24,0x28,0x5B,0x23,0x31,0x35,0x44,0x34,
- 0x5D,0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x28,0x7E,0x5B,0x4F,0x44,0x31,
- 0x5D,0x29,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x5D,0x20,0x50,0x61,0x63,0x0A,
- 0x45,0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x31,0x35,0x3B,0x24,0x28,0x5B,
- 0x23,0x31,0x35,0x44,0x33,0x5D,0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x7E,
- 0x5B,0x4F,0x44,0x31,0x5D,0x29,0x5D,0x20,0x50,0x61,0x63,0x0A,0x45,0x58,0x54,
- 0x54,0x59,0x50,0x20,0x5B,0x23,0x31,0x36,0x5D,0x20,0x53,0x33,0x0A,0x45,0x58,
- 0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x31,0x36,0x44,0x33,0x2B,0x2C,0x23,0x31,
- 0x36,0x58,0x33,0x2B,0x5D,0x20,0x53,0x33,0x2B,0x0A,0x45,0x58,0x54,0x54,0x59,
- 0x50,0x20,0x5B,0x23,0x31,0x36,0x3B,0x73,0x2C,0x24,0x28,0x5B,0x53,0x44,0x31,
- 0x5D,0x3D,0x2A,0x29,0x5D,0x20,0x53,0x32,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,
- 0x20,0x5B,0x23,0x31,0x36,0x44,0x34,0x3B,0x24,0x28,0x53,0x28,0x3D,0x4F,0x29,
- 0x28,0x3D,0x4F,0x29,0x29,0x5D,0x20,0x53,0x6F,0x32,0x0A,0x45,0x58,0x54,0x54,
- 0x59,0x50,0x20,0x5B,0x23,0x31,0x36,0x44,0x33,0x3B,0x24,0x28,0x53,0x28,0x3D,
- 0x4F,0x29,0x29,0x5D,0x20,0x53,0x6F,0x78,0x0A,0x45,0x58,0x54,0x54,0x59,0x50,
- 0x20,0x5B,0x23,0x31,0x36,0x3B,0x24,0x28,0x5B,0x23,0x31,0x36,0x44,0x34,0x5D,
- 0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,
- 0x29,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x5D,0x20,0x53,0x61,0x63,0x0A,0x45,
- 0x58,0x54,0x54,0x59,0x50,0x20,0x5B,0x23,0x31,0x36,0x3B,0x24,0x28,0x5B,0x23,
- 0x31,0x36,0x44,0x33,0x5D,0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x7E,0x5B,
- 0x4F,0x44,0x31,0x5D,0x29,0x5D,0x20,0x53,0x61,0x63,0x0A,0x45,0x58,0x54,0x54,
- 0x59,0x50,0x20,0x5B,0x23,0x35,0x5D,0x20,0x42,0x32,0x0A,0x45,0x58,0x54,0x54,
- 0x59,0x50,0x20,0x5B,0x23,0x35,0x44,0x34,0x5D,0x20,0x42,0x33,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_ATOMTYP_H
-
--- a/CADDSuite-1.6/data/OpenBabel/atomtyp.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,259 +0,0 @@
-##############################################################################
-#                                                                            #
-#                   Open Babel file: atomtyp.txt                             #
-#                                                                            #
-#                                                                            #
-#  Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc.              #
-#  Some portions Copyright (c) 2001-2008 Geoffrey R. Hutchison               #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-# SMARTS patterns for atom typing (used by typer.cpp:OBAtomTyper)            #
-#                                                                            #
-# INTHYB: used to assign the internal hybridization values for atoms         #
-# IMPVAL: used to assign the implicit valence of an atom                     #
-# EXTTYP: used to assign the external type of an atom for translation to     #
-#         package specific types (i.e. Sybyl Mol2)                           #
-#        (these should correspond to INT type names in types.txt too.)       #
-#                                                                            #
-# The LAST PATTERN MATCHED is used to assign values with the corresponding   #
-# INTHYB, IMPVAL, and EXTTYP values. Additions to this file should be placed #
-# in the EXTRA DEFINITIONS section (to separate from original patterns.)     #
-#                                                                            #
-##############################################################################
-
-INTHYB  [D4]                      3       #any 4-valent atom -- tetrahedral
-INTHYB  [D5]                      5       #any 5-valent atom -- trigbipy
-INTHYB  [D6]                      6       #any 6-valent atom -- oct
-INTHYB  [C]                       3       #sp3 carbon
-INTHYB  [c,$(C=*)]                2       #sp2 carbon
-# INTHYB  [$([#6]([#8D1])[#8D1])]   2     # Commented out after PR#3089597
-INTHYB  [$(C#*),$(C(=*)=*)]       1       #sp  carbon
-
-INTHYB  [N]                       3       #sp3 nitrogen
-INTHYB  [n,$(N=*),$(N[#6,#7,#8]=,:,#*)] 2 #sp2 nitrogen
-INTHYB  [ND1,ND2,ND3]a            2       #sp2 nitrogen
-INTHYB  [$(N#*),$([ND2](=*)=*)]   1       #sp  nitrogen
-
-INTHYB  [O]                       3       #sp3 oxygen
-INTHYB  [o,$(O=*),$(O[#6,#7,#8]=,:*)] 2   #sp2 oxygen
-INTHYB  [$([#8D1][#6][#8D1])]     2       #sp2 oxygen
-INTHYB  [$(O#*)]                  1       #sp  oxygen
-
-INTHYB  [P]                       3       #sp3 phosphorus
-INTHYB  [#15;$([PD1]=*)]          2       #sp2 phosphorus
-INTHYB  [PD5]			  5	  #sp3d phosphorus, as in PF5
-INTHYB  [Pv5]			  5	  #sp3d phosphorus, as in H3PO4
-INTHYB  [S]                       3       #sp3 sulfur
-INTHYB  [#16;s,$([SD1]=*)]        2       #sp2 sulfur
-INTHYB  [SD6]			  6	  #sp3d2 sulfur, as in SF6
-INTHYB  [B]                       2       #sp2 boron
-INTHYB  [BD4]                     3       #sp3 boron
-
-INTHYB  [Al]                      2       # typical sp2 Al (and family)
-INTHYB  [Ga]                      2
-INTHYB  [In]                      2
-INTHYB  [Tl]                      2
-INTHYB  [AlD4]                    3       # sp3 Al
-INTHYB  [Si]                      3       # sp3 Si (and family)
-INTHYB  [Pb]                      3
-INTHYB  [Ge;!D5]                  3
-INTHYB  [Sn;!D5]                  3
-INTHYB  [AsD3]                    3       # AsCl3 (AsCl5 handled by D5 above)
-INTHYB  [SbD3]                    3       #
-# SbD5, AsD5 are all trigbpy so are handled by D5 above
-INTHYB  [BiD3]                    3       #
-INTHYB  [BiD5]                    6       # BiF5 is square-pyr, not trigbpy
-
-INTHYB  [se]                      2       # aromatic sp2 Se
-INTHYB  [Se]                      3       # sp3 hybridization Se (and family)
-INTHYB  [Te]                      3
-INTHYB  [Po]                      3
-
-INTHYB  [Be]                      1       # Alkaline earth, like sp hybrids
-INTHYB  [Mg]                      1
-INTHYB  [Ca]                      1
-INTHYB  [Sr]                      1
-INTHYB  [Ba]                      1
-INTHYB  [Ra]                      1
-
-#INTHYB  [Pt]                      4 # normally square planar
-#INTHYB  [Pd]                      4
-#INTHYB  [Cu]                      4
-#INTHYB  [Ag]                      4
-#INTHYB  [Au]                      4
-
-#
-#IMPLICIT VALENCE RULES
-#
-#IMPVAL  [#3,#11,#19,#37,#55,#87]  1 # Alkali metals
-#IMPVAL  [#4,#12,#20,#38,#56,#88]  2 # Alkaline earth
-
-IMPVAL  [#5+]                     2
-IMPVAL  [#5-]                     4
-IMPVAL  [#5]                      3 # Generic boron
-IMPVAL [$([#6+]=*)]		          2
-IMPVAL [$([#6+]#*)]		          1 # just for InChI C2
-
-IMPVAL  [#6^3]                    4
-IMPVAL  [#6^2]                    3
-IMPVAL  [#6^1]                    2
-IMPVAL  [#6^3+]                   3
-IMPVAL  [#6^2+]                   2
-IMPVAL  [#6^1+]                   1
-
-IMPVAL  [#6^3-]                   3
-IMPVAL  [#6^2-]                   2
-IMPVAL  [#6^1-]                   1 # isocyanides, CO (valence=1, bond order=3)
-IMPVAL  [c+]                      2
-
-IMPVAL  [N^3]                     3
-IMPVAL  [N^3+]                    4
-IMPVAL  [N^2]                     3
-#IMPVAL  [N^2-,N^3-]              2
-IMPVAL  [ND1^1]                   1
-IMPVAL  [ND2^1]                   2
-IMPVAL  [$(N([OD1])*)]            3
-IMPVAL  [$(NC=O)]                 3
-#IMPVAL  [$(n(c=O)c=O)]           3 # aromatic diimide
-IMPVAL  [$(N(~[OD1])~[OD1])]      3
-IMPVAL  [$([Nr0]C=[Nr0])]         3
-IMPVAL  [$(N=*)]                  2
-#IMPVAL [$([Nr0]=C[Nr0])]         3
-IMPVAL  [$([Nr0]=C[Nr0])]         2
-IMPVAL  [$([N+r0]=C[Nr0])]        3 # patch from Steve Constable
-IMPVAL  [$([#7D1-]=*)]            1
-IMPVAL  [N^1-]                    1 # N2O [N-]=[N+]=O (valence=1, bondorder=2)
-IMPVAL  [N-]                      2
-IMPVAL  [n]                       2
-IMPVAL  [n-]                      2
-IMPVAL  [n+]                      3
-IMPVAL  [$([#7-]=*)]              1
-IMPVAL  [$([#7+]#*)]              2
-IMPVAL  [$([#7+]=*)]              3
-IMPVAL  [$([#7+](=*)=*)]          2
-
-IMPVAL [$([#8+]#*)] 1
-
-IMPVAL [#8]                       2 # Generic O
-IMPVAL [#8-]                      1
-IMPVAL [#8-2]                     0
-IMPVAL [#8+]                      3
-IMPVAL [$([#8]=*)]                1
-IMPVAL [#8^1+]                    1 # carbon monoxide
-
-IMPVAL  [#9D0]                    1
-IMPVAL  [#9D0-]                   0 #[F-]
-
-IMPVAL  [#13]                     3 # generic Al
-
-IMPVAL  [#14]                     4 # regular sp3 Si
-IMPVAL  [#14^2]                   2 # silylenes
-IMPVAL  [$([#14]=*)]              3 # e.g., Si=O
-IMPVAL  [$([#14](=*)=*)]          0 # e.g., Si(=O)=O
-IMPVAL  [$([#14+]#*)]		          1 # just for InChI Si2
-IMPVAL  [$([#14-]#*)]		          1 # just for InChI Si2
-
-IMPVAL  [#15D4]                   4
-IMPVAL  [#15D3]                   3
-IMPVAL  [#15D2]                   3
-IMPVAL  [#15D1^3]                 3
-IMPVAL  [#15D1^2]                 3
-IMPVAL  [#15D0]                   3
-IMPVAL  [$([#15]=[#6])]           2
-IMPVAL  [pD2]                     2
-IMPVAL  [$([#15]=[#8])]           4 # phosphinate (double bond = one valence)
-IMPVAL  [$([#15](=[#8])=[#8])]    3 # metaphosphate (double bond = one valence)
-IMPVAL  [$([#15+](=[#8])([#8]))]  0 # R-P+O2
-
-IMPVAL  [#16]                     2 #revised CM April 2008
-IMPVAL  [$([#16D1]=*)]            1
-IMPVAL  [$([#16D3](=O)(=O)-O)]    4 #e.g. O[S](=O)=O
-IMPVAL  [$([#16D2](=O)-O)]        3 # e.g. O[S]=O
-IMPVAL  [#16D1-]                  1
-
-IMPVAL  [#17D0]                   1
-IMPVAL  [#17D0-]                  0 #[Cl-]
-
-IMPVAL  [#31]                     3
-IMPVAL  [#32]                     4
-
-IMPVAL  [#33]                     3
-IMPVAL  [as]                      3
-
-IMPVAL  [#34]                     2
-
-IMPVAL  [#35D0]                   1
-IMPVAL  [#35D0-]                  0 #[Br-]
-
-#IMPVAL  [#49,#81]                 3 # In, Tl, like Ga
-#IMPVAL  [#50,#82]                 4 # Sn, Pb, like Ge
-#IMPVAL  [#51,#83]                 3 # Sb, Bi, like As
-
-IMPVAL  [#52]                     2
-IMPVAL  [#53D0]                   1
-IMPVAL  [#53D0-]                  0 #[I-]
-
-#
-#EXTERNAL TYPE RULES
-#
-
-# Tinker OH hydrogens for MM2
-# Fixes PR# 1839274
-EXTTYP  [#1][#8]        HO
-
-EXTTYP  [#7^3]          N3
-EXTTYP  [#7X4]          N3+
-EXTTYP  [#7^2]          Npl
-EXTTYP  [#7^1]          N1
-EXTTYP  [$(N=*)]        N2
-EXTTYP  [$([Nr0]C(=[Nr0])[Nr0])]    Ng+
-EXTTYP  [$([Nr0]=C([Nr0])[Nr0])]    Ng+
-EXTTYP  [$([ND1]=C[ND1])]     Ng+
-EXTTYP  [$([ND1]C=[ND1])]     Ng+
-EXTTYP  [$(N(O)*)]        Nox
-EXTTYP  [$(NC=[O,S])]       Nam
-EXTTYP  [$(N(~[OD1])~[OD1])]      Ntr
-EXTTYP  [n]         Nar
-
-EXTTYP  [#6^3]          C3
-EXTTYP  [#6^2]          C2
-EXTTYP  [$(C(=O)[OD1])]       Cac
-EXTTYP  [c]         Car
-EXTTYP  [#6^1]          C1
-EXTTYP  [#6+]         C+
-EXTTYP  [#6-]         C-
-
-EXTTYP  [#8^3]          O3
-EXTTYP  [#8^2]          O2
-EXTTYP  [$(Oa)]         O2
-#The following 2 lines used for correct Sybyl atom typing
-EXTTYP  [$([OD2]C=[O,S])]     O3  #ester oxygen
-EXTTYP  [$(Oa)]         O3      #aromatic ether
-EXTTYP  [#8-]         O-
-EXTTYP  [$([#8D1]~[#6^2]~[#8D1])]     O.co2
-
-EXTTYP  [#15]         P
-EXTTYP  [#15X4+]        P3+
-EXTTYP  [#15;$([#15D4](~[OD1])(~[OD1])~[OD1])]  Pac
-EXTTYP  [#15;$([#15D3](~[OD1])~[OD1])]    Pac
-
-EXTTYP  [#16]         S3
-EXTTYP  [#16D3+,#16X3+]       S3+
-EXTTYP  [#16;s,$([SD1]=*)]      S2
-EXTTYP  [#16D4;$(S(=O)(=O))]      So2
-EXTTYP  [#16D3;$(S(=O))]      Sox
-EXTTYP  [#16;$([#16D4](~[OD1])(~[OD1])~[OD1])]  Sac
-EXTTYP  [#16;$([#16D3](~[OD1])~[OD1])]    Sac
-
-EXTTYP  [#5]          B2
-EXTTYP  [#5D4]          B3
-
-######################## Add Extra Definitions Here ##########################
-
-#INTHYB  [U]                      3
-#INTHYB  [W]                      3
-#INTHYB  [Mo]			  6 # for development
-#INTHYB  [Cr]			  5 # for development
-
-############################# End Extra Definitions ##########################
-
--- a/CADDSuite-1.6/data/OpenBabel/babel_povray3.inc	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1229 +0,0 @@
-//Include for Babel
-//Copyright (c) by Steffen Reith and Oliver Weichold 1996-2002
-//  This program is free software; you can redistribute it and/or modify
-//  it under the terms of the GNU General Public License as published by
-//  the Free Software Foundation version 2 of the License.
-//EMail: streit@streit.cc
-//For chemical questions send mail to
-//weichold@sas.upenn.edu
-
-//$Id: babel_povray3.inc 3895 2010-07-22 10:36:05Z baoilleach $
-
-#include "colors.inc"
-#include "metals.inc"
-
-//Do a ball and sticks model as default (nothing defined)
-#ifndef (BAS)
- #ifndef (SPF)
-  #ifndef (CST)
-   #declare BAS = true;
-   #declare SPF = false;
-   #declare CST = false;
-  #end
- #end
-#end
-
-//Default: No Ball and Sticks-model (if undefined)
-#ifndef (BAS)
- #declare BAS = false;
-#end
-
-//Default: No Spacefill-model (if undefined)
-#ifndef (SPF)
- #declare SPF = false;
-#end
-
-//Default: No capped sticks-model (if undefined)
-#ifndef (CST)
- #declare CST = false;
-#end
-
-//Is a model (BAS, SPF or CST) selected ?
-#if (!((BAS | SPF) | CST))
-
- //Terminate parsing
- #error "You have to select BAS (default), SPF or CST"
-
-#end
-
-//Select only one model
-#if ((BAS & SPF) | ((BAS & CST) | (SPF & CST)))
-
- //Terminate parsing
- #error "You have to select only one model-type"
-
-#end
-
-//Display copyright
-#render "\n\n"
-#render "\nbabel31.inc (C) 1996-2002 by\n"
-#render "Oliver Weichold (weichold@sas.upenn.edu)\n"
-#render "and Steffen Reith (streit@streit.cc)\n"
-#render "\n\n"
-
-//TRANS mode off by default (only needed for transparent textures)
-#ifndef (TRANS)
-#declare TRANS = false;
-#end
-
-#if (TRANS)
-#include "glass.inc"
-#end
-
-//Finishs for atoms (Nonmetals, Transmetals, Halfmetals and Metals)
-#if (TRANS)
-
- #declare TransFinish = finish {
-                                ambient 0.1
-                                diffuse 0.1
-                                specular 0.8
-                                reflection 0.1
-                                roughness 0.0003
-                                phong 1 phong_size 400
-                               }
-
- //Transparent finishs
- #declare MetalFinish      = finish {TransFinish}
- #declare HalfMetalFinish  = finish {TransFinish}
- #declare NonMetalFinish   = finish {TransFinish}
- #declare TransMetalFinish = finish {TransFinish}
- #declare Bond_0_Finish    = finish {TransFinish}
- #declare Bond_1_Finish    = finish {TransFinish}
- #declare Bond_2_Finish    = finish {TransFinish}
- #declare Bond_3_Finish    = finish {TransFinish}
- #declare Bond_4_Finish    = finish {TransFinish}
- #declare Bond_5_Finish    = finish {TransFinish}
-
- //Filter values for transparent finishs
- #declare MetalFilter       = 1.00;
- #declare HalfMetalFilter   = 0.95;
- #declare NonMetalFilter    = 1.00;
- #declare TransMetalFilter  = 0.95;
- #declare Bond_0_Filter     = 0.00;
- #declare Bond_1_Filter     = 0.90;
- #declare Bond_2_Filter     = 0.90;
- #declare Bond_3_Filter     = 0.90;
- #declare Bond_4_Filter     = 0.90;
- #declare Bond_5_Filter     = 0.90;
-
-#else
-
- //Solid finishs
- #declare MetalFinish      = finish {F_MetalA}
- #declare HalfMetalFinish  = finish {F_MetalD}
- #declare NonMetalFinish   = finish {
-
-                            ambient 0.2
-                            diffuse 0.8
-                            brilliance 1.0
-                            phong 1.0
-                            phong_size 80
-                            reflection 0.25
-
-                           }
- #declare TransMetalFinish = finish {F_MetalD}
- #declare Bond_0_Finish    = finish {F_MetalC}
- #declare Bond_1_Finish    = finish {F_MetalC}
- #declare Bond_2_Finish    = finish {F_MetalC}
- #declare Bond_3_Finish    = finish {F_MetalC}
- #declare Bond_4_Finish    = finish {F_MetalC}
- #declare Bond_5_Finish    = finish {F_MetalC}
-
- //No additional filter (texture is not transparent)
- #declare MetalFilter       = 0.0;
- #declare HalfMetalFilter   = 0.0;
- #declare NonMetalFilter    = 0.0;
- #declare TransMetalFilter  = 0.0;
- #declare Bond_0_Filter     = 0.0;
- #declare Bond_1_Filter     = 0.0;
- #declare Bond_2_Filter     = 0.0;
- #declare Bond_3_Filter     = 0.0;
- #declare Bond_4_Filter     = 0.0;
- #declare Bond_5_Filter     = 0.0;
-
-#end
-
-//Thickness of Bonds (see Makro Bond_order)
-#if (CST)
-
- // For capped-stick models you must use _one_ Bond_Thick !
- #declare Bond_Thick_0 = 0.1;
- #declare Bond_Thick_1 = Bond_Thick_0;
- #declare Bond_Thick_2 = Bond_Thick_0;
- #declare Bond_Thick_3 = Bond_Thick_0;
- #declare Bond_Thick_4 = Bond_Thick_0;
- #declare Bond_Thick_5 = Bond_Thick_0;
-
-#else
-
- #declare Bond_Thick_0 = 0.1;
- #declare Bond_Thick_1 = 0.1;
- #declare Bond_Thick_2 = 0.1;
- #declare Bond_Thick_3 = 0.1;
- #declare Bond_Thick_4 = 0.1;
- #declare Bond_Thick_5 = 0.1;
-
-#end
-
-//Colors for Bonds (see Makro Bond_order)
-#declare Bond_0_Color = rgbf <1.00,0.725,0.275,Bond_0_Filter>;
-#declare Bond_1_Color = rgbf <1.00,0.725,0.275,Bond_1_Filter>;
-#declare Bond_2_Color = rgbf <1.00,0.725,0.275,Bond_2_Filter>;
-#declare Bond_3_Color = rgbf <1.00,0.725,0.275,Bond_3_Filter>;
-#declare Bond_4_Color = rgbf <1.00,0.725,0.275,Bond_4_Filter>;
-#declare Bond_5_Color = rgbf <1.00,0.725,0.275,Bond_5_Filter>;
-
-#declare Bond_0_Color = rgbf <0.95,0.95,0.1,Bond_0_Filter>;
-#declare Bond_1_Color = rgbf <0.95,0.95,0.1,Bond_1_Filter>;
-#declare Bond_2_Color = rgbf <0.95,0.95,0.1,Bond_2_Filter>;
-#declare Bond_3_Color = rgbf <0.95,0.95,0.1,Bond_3_Filter>;
-#declare Bond_4_Color = rgbf <0.95,0.95,0.1,Bond_4_Filter>;
-#declare Bond_5_Color = rgbf <0.95,0.95,0.1,Bond_5_Filter>;
-
-//The bond declarations
-#declare bond_0 = cylinder {
-                            <0,0,0>
-                            <1,0,0>
-                            Bond_Thick_0
-                            texture {
-
-                             pigment {color Bond_0_Color}
-                             finish {Bond_0_Finish}
-
-                            }
-#if (TRANS)
-			    interior{ I_Glass}
-#end
-                           }
-#declare bond_1 = cylinder {
-                            <0,0,0>
-                            <1,0,0>
-                            Bond_Thick_1
-                            texture {
-
-                             pigment {color Bond_1_Color}
-                             finish {Bond_1_Finish}
-
-                            }
-#if (TRANS)
-			    interior{ I_Glass}
-#end
-                           }
-#declare bond_2 = cylinder {
-                            <0,0,0>
-                            <1,0,0>
-                            Bond_Thick_2
-                            texture {
-
-                             pigment {color Bond_2_Color}
-                             finish {Bond_2_Finish}
-
-                            }
-#if (TRANS)
-			    interior{ I_Glass}
-#end
-                           }
-#declare bond_3 = cylinder {
-                            <0,0,0>
-                            <1,0,0>
-                            Bond_Thick_3
-                            texture {
-
-                             pigment {color Bond_3_Color}
-                             finish {Bond_3_Finish}
-
-                            }
-#if (TRANS)
-			    interior{ I_Glass}
-#end
-                           }
-#declare bond_4 = cylinder {
-                            <0,0,0>
-                            <1,0,0>
-                            Bond_Thick_4
-                            texture {
-
-                             pigment {color Bond_4_Color}
-                             finish {Bond_4_Finish}
-
-                            }
-#if (TRANS)
-			    interior{ I_Glass}
-#end
-                           }
-#declare bond_5 = cylinder {
-                            <0,0,0>
-                            <1,0,0>
-                            Bond_Thick_5
-                            texture {
-
-                             pigment {color Bond_5_Color}
-                             finish {Bond_5_Finish}
-
-                            }
-#if (TRANS)
-			    interior{ I_Glass}
-#end
-                           }
-
-//Generic definition of an atom
-#if (BAS)
-#render "\n\nCalculate a ball and sticks model of :"
-#declare atom = sphere {<0,0,0>,0.6}
-#end
-#if (SPF)
-#render "\n\nCalculate a spacefill model of :"
-#declare atom = sphere {<0,0,0>,1.66}
-#end
-#if (CST)
-#render "\n\nCalculate a capped sticks model of :"
-#declare atom = sphere {<0,0,0>,1.0}
-#end
-
-//For Povray 3.1 only
-#version 3.1;
-
-//For capped sticks models we use Bond_Thick_0 for all atom radii
-#if (CST)
-
- #declare Radius_C1 = Bond_Thick_0;
- #declare Radius_C2 = Bond_Thick_0;
- #declare Radius_C3 = Bond_Thick_0;
- #declare Radius_H  = Bond_Thick_0;
- #declare Radius_D =  Bond_Thick_0;
- #declare Radius_O  = Bond_Thick_0;
- #declare Radius_N  = Bond_Thick_0;
- #declare Radius_S  = Bond_Thick_0;
- #declare Radius_P  = Bond_Thick_0;
- #declare Radius_F  = Bond_Thick_0;
- #declare Radius_Cl = Bond_Thick_0;
- #declare Radius_Br = Bond_Thick_0;
- #declare Radius_I  = Bond_Thick_0;
-
- #declare Radius_Si = Bond_Thick_0;
- #declare Radius_B  = Bond_Thick_0;
- #declare Radius_Ge = Bond_Thick_0;
- #declare Radius_Se = Bond_Thick_0;
-
- #declare Radius_Ca  = Bond_Thick_0;
- #declare Radius_Ca2 = Bond_Thick_0;
- #declare Radius_Sn  = Bond_Thick_0;
- #declare Radius_Sn2 = Bond_Thick_0;
- #declare Radius_Sn4 = Bond_Thick_0;
- #declare Radius_Pb  = Bond_Thick_0;
- #declare Radius_Pb2 = Bond_Thick_0;
- #declare Radius_Pb4 = Bond_Thick_0;
- #declare Radius_Te  = Bond_Thick_0;
- #declare Radius_Te4 = Bond_Thick_0;
- #declare Radius_Te6 = Bond_Thick_0;
- #declare Radius_Na  = Bond_Thick_0;
- #declare Radius_Na1 = Bond_Thick_0;
- #declare Radius_K   = Bond_Thick_0;
- #declare Radius_K1  = Bond_Thick_0;
- #declare Radius_Li  = Bond_Thick_0;
- #declare Radius_Li1 = Bond_Thick_0;
- #declare Radius_Al  = Bond_Thick_0;
- #declare Radius_Al3 = Bond_Thick_0;
-
- #declare Radius_Mn  = Bond_Thick_0;
- #declare Radius_Mn2 = Bond_Thick_0;
- #declare Radius_Mn3 = Bond_Thick_0;
- #declare Radius_Mn4 = Bond_Thick_0;
- #declare Radius_W   = Bond_Thick_0;
- #declare Radius_W4  = Bond_Thick_0;
- #declare Radius_W6  = Bond_Thick_0;
- #declare Radius_Fe  = Bond_Thick_0;
- #declare Radius_Fe2 = Bond_Thick_0;
- #declare Radius_Fe3 = Bond_Thick_0;
- #declare Radius_Pd  = Bond_Thick_0;
- #declare Radius_Pd2 = Bond_Thick_0;
- #declare Radius_Pd4 = Bond_Thick_0;
- #declare Radius_Ni  = Bond_Thick_0;
- #declare Radius_Ni2 = Bond_Thick_0;
- #declare Radius_Ni3 = Bond_Thick_0;
- #declare Radius_Cu  = Bond_Thick_0;
- #declare Radius_Cu1 = Bond_Thick_0;
- #declare Radius_Cu2 = Bond_Thick_0;
- #declare Radius_V   = Bond_Thick_0;
- #declare Radius_V2  = Bond_Thick_0;
- #declare Radius_V3  = Bond_Thick_0;
- #declare Radius_V4  = Bond_Thick_0;
- #declare Radius_V5  = Bond_Thick_0;
- #declare Radius_Zn  = Bond_Thick_0;
- #declare Radius_Zn2 = Bond_Thick_0;
-
-#else
-
- //Atom radii in A as published in J. Emsley, The Elements,
- //Clarender Press, Oxford 1991
-
- //All uncharged radii are kovalent. The values for Na and V are calculated
- //from the atomic radius (10% less).
- //We use the kovalent radii for the description of metal atoms. If you want to
- //use ion radii, just replace the radius in the atom description.
- //E.g., replace
- //
- //scale Radius_Zn
- //
- //by
- //
- //scale Radius_Zn2
- //
- //for creating a sphere with the ion radius of Zn2+.
-
- #declare Radius_C1 = 0.770;
- #declare Radius_C2 = 0.670;
- #declare Radius_C3 = 0.600;
-
- #declare Radius_H  = 0.370;
- #declare Radius_D  = 0.370;
- #declare Radius_O  = 0.660;
- #declare Radius_N  = 0.700;
- #declare Radius_S  = 1.040;
- #declare Radius_P  = 1.100;
- #declare Radius_F  = 0.580;
- #declare Radius_Cl = 0.990;
- #declare Radius_Br = 1.142;
- #declare Radius_I  = 1.330;
-
- #declare Radius_Si = 1.170;
- #declare Radius_B  = 0.880;
- #declare Radius_Ge = 1.220;
- #declare Radius_Se = 1.170;
-
- #declare Radius_Ca  = 1.740;
- #declare Radius_Ca2 = 1.060;
- #declare Radius_Sn  = 1.400;
- #declare Radius_Sn2 = 0.930;
- #declare Radius_Sn4 = 0.740;
- #declare Radius_Pb  = 1.540;
- #declare Radius_Pb2 = 1.320;
- #declare Radius_Pb4 = 0.890;
- #declare Radius_Te  = 1.370;
- #declare Radius_Te4 = 0.970;
- #declare Radius_Te6 = 0.560;
- #declare Radius_Na  = 1.380;
- #declare Radius_Na1 = 0.980;
- #declare Radius_K   = 2.030;
- #declare Radius_K1  = 1.330;
- #declare Radius_Li  = 1.230;
- #declare Radius_Li1 = 0.780;
- #declare Radius_Al  = 1.250;
- #declare Radius_Al3 = 0.570;
-
- #declare Radius_Mn  = 1.170;
- #declare Radius_Mn2 = 0.910;
- #declare Radius_Mn3 = 0.700;
- #declare Radius_Mn4 = 0.520;
- #declare Radius_W   = 1.300;
- #declare Radius_W4  = 0.680;
- #declare Radius_W6  = 0.620;
- #declare Radius_Fe  = 1.165;
- #declare Radius_Fe2 = 0.820;
- #declare Radius_Fe3 = 0.670;
- #declare Radius_Pd  = 1.280;
- #declare Radius_Pd2 = 0.860;
- #declare Radius_Pd4 = 0.640;
- #declare Radius_Ni  = 1.150;
- #declare Radius_Ni2 = 0.780;
- #declare Radius_Ni3 = 0.620;
- #declare Radius_Cu  = 1.170;
- #declare Radius_Cu1 = 0.960;
- #declare Radius_Cu2 = 0.720;
- #declare Radius_V   = 1.188;
- #declare Radius_V2  = 0.720;
- #declare Radius_V3  = 0.650;
- #declare Radius_V4  = 0.610;
- #declare Radius_V5  = 0.590;
- #declare Radius_Zn  = 1.250;
- #declare Radius_Zn2 = 0.830;
-
-#end
-
-//Atom descriptions
-
-//Section: Nonmetals
-#declare Color_C1 = rgbf <0.00,0.00,0.00,NonMetalFilter>;
-#declare Atom_C1 = object {
-
-                    atom
-                    scale Radius_C1
-                    texture {
-
-                     pigment {color Color_C1}
-                     finish {NonMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-
-                   }
-#declare Atom_C	   = Atom_C1
-#declare Atom_Cac  = Atom_C1
-#declare Atom_Cbl  = Atom_C1
-#declare Atom_Cmi  = Atom_C1
-#declare Atom_Crad = Atom_C1
-#declare Atom_Cx   = Atom_C1
-#declare Atom_Nr   = Atom_C1
-
-#declare Radius_Cac  = Radius_C1;
-#declare Radius_Cbl  = Radius_C1;
-#declare Radius_Cmi  = Radius_C1;
-#declare Radius_Crad = Radius_C1;
-#declare Radius_Cx   = Radius_C1;
-#declare Radius_Nr   = Radius_C1;
-
-#declare Color_C   = Color_C1;
-#declare Color_Cac  = Color_C1;
-#declare Color_Cbl  = Color_C1;
-#declare Color_Cmi  = Color_C1;
-#declare Color_Crad = Color_C1;
-#declare Color_Cx   = Color_C1;
-#declare Color_Nr   = Color_C1;
-
-#declare Color_C2 = rgbf <0.00,0.00,0.00,NonMetalFilter>;
-#declare Atom_C2  = object {
-
-                     atom
-                     scale Radius_C2
-                     texture {
-
-                      pigment {color Color_C2}
-                      finish {NonMetalFinish}
-
-                     }
-#if (TRANS)
-	             interior{ I_Glass}
-#end
-                    }
-
-#declare Color_C3 = rgbf <0.00,0.00,0.00,NonMetalFilter>;
-#declare Atom_C3 = object {
-
-                    atom
-                    scale Radius_C3
-                    texture {
-
-                     pigment {color Color_C3}
-                     finish {NonMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-#declare Atom_Car = Atom_C3
-#declare Atom_Cpl = Atom_C3
-#declare Atom_Cx  = Atom_C3
-
-#declare Radius_Car = Radius_C3;
-#declare Radius_Cpl = Radius_C3;
-#declare Radius_Cx  = Radius_C3;
-
-#declare Color_Car = Color_C3;
-#declare Color_Cpl = Color_C3;
-#declare Color_Cx  = Color_C3;
-
-#declare Color_H = rgbf <1.00,1.00,1.00,NonMetalFilter>;
-#declare Atom_H = object {
-
-                   atom
-                   scale Radius_H
-                   texture {
-
-                    pigment {color Color_H}
-                    finish {NonMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-#declare Atom_HC  = Atom_H
-#declare Atom_HO  = Atom_H
-#declare Atom_HN  = Atom_H
-#declare Atom_Hpl = Atom_H
-
-#declare Radius_HC  = Radius_H;
-#declare Radius_HO  = Radius_H;
-#declare Radius_HN  = Radius_H;
-#declare Radius_Hpl = Radius_H;
-
-#declare Color_HC  = Color_H;
-#declare Color_HO  = Color_H;
-#declare Color_HN  = Color_H;
-#declare Color_Hpl = Color_H;
-
-#declare Color_D = rgbf <0.85,0.85,0.95,NonMetalFilter>;
-#declare Atom_D = object {
-
-                   atom
-                   scale Radius_D
-                   texture {
-
-                    pigment {color Color_D}
-                    finish {NonMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-#declare Atom_DC = Atom_D
-
-#declare Radius_DC = Radius_D;
-
-#declare Color_DC = Color_D;
-
-#declare Color_O = rgbf <1.00,0.00,0.00,NonMetalFilter>;
-#declare Atom_O = object {
-
-                   atom
-                   scale Radius_O
-                   texture {
-
-                    pigment {color Color_O}
-                    finish {NonMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-#declare Atom_O3   = Atom_O
-#declare Atom_O2   = Atom_O
-#declare Atom_Omi  = Atom_O
-#declare Atom_OCO2 = Atom_O
-#declare Atom_Oany = Atom_O
-#declare Atom_Oco2 = Atom_O
-
-#declare Radius_O3   = Radius_O;
-#declare Radius_O2   = Radius_O;
-#declare Radius_Omi  = Radius_O;
-#declare Radius_OCO2 = Radius_O;
-#declare Radius_Oany = Radius_O;
-#declare Radius_Oco2 = Radius_O;
-
-#declare Color_O3   = Color_O;
-#declare Color_O2   = Color_O;
-#declare Color_Omi  = Color_O;
-#declare Color_OCO2 = Color_O;
-#declare Color_Oany = Color_O;
-#declare Color_Oco2 = Color_O;
-
-#declare Color_N = rgbf <0.14,0.42,0.56,NonMetalFilter>;
-#declare Atom_N = object {
-
-                   atom
-                   scale Radius_N
-                   texture {
-
-                    pigment {color Color_N}
-                    finish {NonMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-#declare Atom_NPL3 = Atom_N
-#declare Atom_N2   = Atom_N
-#declare Atom_N4   = Atom_N
-#declare Atom_N3   = Atom_N
-#declare Atom_Npl  = Atom_N
-#declare Atom_N2pl = Atom_N
-#declare Atom_Naz  = Atom_N
-#declare Atom_N1   = Atom_N
-#declare Atom_Nox  = Atom_N
-#declare Atom_Ntr  = Atom_N
-#declare Atom_NC   = Atom_N
-#declare Atom_Nar  = Atom_N
-#declare Atom_Nam  = Atom_N
-#declare Atom_Ngpl = Atom_N
-#declare Atom_N3pl = Atom_N
-#declare Atom_Nany = Atom_N
-
-#declare Radius_NPL3 = Radius_N;
-#declare Radius_N2   = Radius_N;
-#declare Radius_N4   = Radius_N;
-#declare Radius_N3   = Radius_N;
-#declare Radius_Npl  = Radius_N;
-#declare Radius_N2pl = Radius_N;
-#declare Radius_Naz  = Radius_N;
-#declare Radius_N1   = Radius_N;
-#declare Radius_Nox  = Radius_N;
-#declare Radius_Ntr  = Radius_N;
-#declare Radius_NC   = Radius_N;
-#declare Radius_Nar  = Radius_N;
-#declare Radius_Nam  = Radius_N;
-#declare Radius_Ngpl = Radius_N;
-#declare Radius_N3pl = Radius_N;
-#declare Radius_Nany = Radius_N;
-
-#declare Color_NPL3 = Color_N;
-#declare Color_N2   = Color_N;
-#declare Color_N4   = Color_N;
-#declare Color_N3   = Color_N;
-#declare Color_Npl  = Color_N;
-#declare Color_N2pl = Color_N;
-#declare Color_Naz  = Color_N;
-#declare Color_N1   = Color_N;
-#declare Color_Nox  = Color_N;
-#declare Color_Ntr  = Color_N;
-#declare Color_NC   = Color_N;
-#declare Color_Nar  = Color_N;
-#declare Color_Nam  = Color_N;
-#declare Color_Ngpl = Color_N;
-#declare Color_N3pl = Color_N;
-#declare Color_Nany = Color_N;
-
-#declare Color_F = rgbf<1.00,1.00,0.88,NonMetalFilter>;
-#declare Atom_F = object {
-
-                   atom
-                   scale Radius_F
-                   texture {
-
-                    pigment {color Color_F}
-                    finish {NonMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-
-#declare Color_Cl = rgbf <0.20,0.80,0.20,NonMetalFilter>;
-#declare Atom_Cl = object {
-
-                    atom
-                    scale Radius_Cl
-                    texture {
-
-                     pigment {color Color_Cl}
-                     finish {NonMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Br = rgbf <0.65,0.16,0.16,NonMetalFilter>;
-#declare Atom_Br = object {
-
-                    atom
-                    scale Radius_Br
-                    texture {
-
-                     pigment {color Color_Br}
-                     finish {NonMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_I = rgbf<0.58,0.44,0.86,NonMetalFilter>;
-#declare Atom_I = object {
-
-                   atom
-                   scale Radius_I
-                   texture {
-
-                    pigment {color Color_I}
-                    finish {NonMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-
-#declare Color_P = rgbf <1.00,0.50,0.00,NonMetalFilter>;
-#declare Atom_P = object {
-
-                   atom
-                   scale Radius_P
-                   texture {
-
-                    pigment {color Color_P}
-                    finish{NonMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-#declare Atom_Pac  = Atom_P
-#declare Atom_P3   = Atom_P
-#declare Atom_Pox  = Atom_P
-#declare Atom_P3pl = Atom_P
-
-#declare Radius_Pac  = Radius_P;
-#declare Radius_P3   = Radius_P;
-#declare Radius_Pox  = Radius_P;
-#declare Radius_P3pl = Radius_P;
-
-#declare Color_Pac  = Color_P;
-#declare Color_P3   = Color_P;
-#declare Color_Pox  = Color_P;
-#declare Color_P3pl = Color_P;
-
-#declare Color_S = rgbf <1.00,1.00,0.00,NonMetalFilter>;
-#declare Atom_S = object {
-
-                   atom
-                   scale Radius_S
-                   texture {
-
-                    pigment {color Color_S}
-                    finish {NonMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-#declare Atom_S3pl = Atom_S
-#declare Atom_S3   = Atom_S
-#declare Atom_S2   = Atom_S
-#declare Atom_Sac  = Atom_S
-#declare Atom_Sox  = Atom_S
-#declare Atom_Sany = Atom_S
-#declare Atom_So   = Atom_S
-
-#declare Radius_S3pl = Radius_S;
-#declare Radius_S3   = Radius_S;
-#declare Radius_S2   = Radius_S;
-#declare Radius_Sac  = Radius_S;
-#declare Radius_Sox  = Radius_S;
-#declare Radius_Sany = Radius_S;
-#declare Radius_So   = Radius_S;
-
-#declare Color_S3pl = Color_S;
-#declare Color_S3   = Color_S;
-#declare Color_S2   = Color_S;
-#declare Color_Sac  = Color_S;
-#declare Color_Sox  = Color_S;
-#declare Color_Sany = Color_S;
-#declare Color_So   = Color_S;
-
-//A special color for halfmetals
-#declare HalfMetalColor = rgbf <0.6,0.6,0.85,HalfMetalFilter>;
-
-//Section: HalfMetals
-#declare Color_B = rgbf <0,1.0,0,HalfMetalFilter>;
-#declare Atom_B = object {
-
-                   atom
-                   scale Radius_B
-                   texture {
-
-                    pigment {color Color_B}
-                    finish {HalfMetalFinish}
-
-                   }
-#if (TRANS)
-                   interior{ I_Glass}
-#end
-                  }
-#declare Atom_Bac = Atom_B
-#declare Atom_Box = Atom_B
-
-#declare Radius_Bac = Radius_B;
-#declare Radius_Box = Radius_B;
-
-#declare Color_Bac = Color_B;
-#declare Color_Box = Color_B;
-
-#declare Color_Si = HalfMetalColor;
-#declare Atom_Si = object {
-
-                    atom
-                    scale Radius_Si
-                    texture {
-
-                     pigment {color Color_Si}
-                     finish {HalfMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-
-#declare Color_Ge = HalfMetalColor;
-#declare Atom_Ge = object {
-
-                    atom
-                    scale Radius_Ge
-                    texture {
-
-                     pigment {color Color_Ge}
-                     finish {HalfMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-#declare Color_Se = HalfMetalColor;
-#declare Atom_Se = object {
-
-                    atom
-                    scale Radius_Se
-                    texture {
-
-                     pigment {color Color_Se}
-                     finish {HalfMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-//Metals
-#declare Color_Metal = rgbf <0.94,0.93,0.90,MetalFilter>;
-
-#declare Color_Te = rgbf <0.6,0.6,0.6,MetalFilter>;
-#declare Atom_Te = object {
-
-                    atom
-                    scale Radius_Te
-                    texture {
-
-                     pigment {color Color_Te}
-                     finish {MetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Li = Color_Metal;
-#declare Atom_Li = object {
-
-                    atom
-                    scale Radius_Li
-                    texture {
-
-                     pigment {color Color_Li}
-                     finish {MetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Na = Color_Metal;
-#declare Atom_Na = object {
-
-                    atom
-                    scale Radius_Na
-                    texture {
-
-                     pigment {color Color_Na}
-                     finish {MetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_K = Color_Metal;
-#declare Atom_K = object {
-
-                   atom
-                   scale Radius_K
-                   texture {
-
-                    pigment {color Color_K}
-                    finish {MetalFinish}
-
-                   }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                  }
-
-#declare Color_Ca = Color_Metal;
-#declare Atom_Ca = object {
-
-                    atom
-                    scale Radius_Ca
-                    texture {
-
-                     pigment {color Color_Ca}
-                     finish {MetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Al = Color_Metal;
-#declare Atom_Al = object {
-
-                    atom
-                    scale Radius_Al
-                    texture {
-
-                     pigment {color Color_Al}
-                     finish {MetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Sn = Color_Metal;
-#declare Atom_Sn = object {
-
-                    atom
-                    scale Radius_Sn
-                    texture {
-
-                     pigment {color Color_Sn}
-                     finish {MetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Pb = Color_Metal;
-#declare Atom_Pb = object {
-
-                    atom
-                    scale Radius_Pb
-                    texture {
-
-                     pigment {color Color_Pb}
-                     finish {MetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-//TransMetals
-#declare Color_TransMetal = rgbf <0.94,0.93,0.90,TransMetalFilter>;
-
-#declare Color_W = Color_TransMetal;
-#declare Atom_W = object {
-
-                   atom
-                   scale Radius_W
-                   texture {
-
-                    pigment {color Color_W}
-                    finish {TransMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-
-#declare Color_Pd = Color_TransMetal;
-#declare Atom_Pd = object {
-
-                    atom
-                    scale Radius_Pd
-                    texture {
-
-                     pigment {color Color_Pd}
-                     finish {TransMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Ni = Color_TransMetal;
-#declare Atom_Ni = object {
-
-                    atom
-                    scale Radius_Ni
-                    texture {
-
-                     pigment {color Color_Ni}
-                     finish {TransMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Cu = rgbf <0.50,0.25,0.15,TransMetalFilter>;
-#declare Atom_Cu = object {
-
-                    atom
-                    scale Radius_Cu
-
-                    texture {
-
-                     pigment {color Color_Cu}
-                     finish {TransMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Mn = Color_TransMetal;
-#declare Atom_Mn = object {
-
-                    atom
-                    scale Radius_Mn
-                    texture {
-
-                     pigment {color Color_Mn}
-                     finish {TransMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Color_Fe = Color_TransMetal;
-#declare Atom_Fe = object {
-
-                    atom
-                    scale Radius_Fe
-
-                    texture {
-
-                     pigment {color Color_Fe}
-                     finish {TransMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-
-#declare Color_V = Color_TransMetal;
-#declare Atom_V = object {
-
-                   atom
-                   scale Radius_V
-                   texture {
-
-                    pigment {color Color_V}
-                    finish {TransMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-
-#declare Atom_V2 = object {
-
-                   atom
-                   scale Radius_V2
-                   texture {
-
-                    pigment {color Color_V}
-                    finish {TransMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-
-#declare Atom_V3 = object {
-
-                   atom
-                   scale Radius_V3
-                   texture {
-
-                    pigment {color Color_V}
-                    finish {TransMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-
-#declare Atom_V4 = object {
-
-                   atom
-                   scale Radius_V4
-                   texture {
-
-                    pigment {color Color_V}
-                    finish {TransMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-
-#declare Atom_V5 = object {
-
-                   atom
-                   scale Radius_V5
-                   texture {
-
-                    pigment {color Color_V}
-                    finish {TransMetalFinish}
-
-                   }
-#if (TRANS)
-	           interior{ I_Glass}
-#end
-                  }
-
-
-#declare Color_Zn = Color_TransMetal;
-#declare Atom_Zn = object {
-
-                    atom
-                    scale Radius_Zn
-                    texture {
-
-                     pigment {color Color_Zn}
-                     finish {TransMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
-
-#declare Atom_Zn2 = object {
-
-                    atom
-                    scale Radius_Zn2
-                    texture {
-
-                     pigment {color Color_Zn}
-                     finish {TransMetalFinish}
-
-                    }
-#if (TRANS)
-	            interior{ I_Glass}
-#end
-                   }
--- a/CADDSuite-1.6/data/OpenBabel/bin2hex.pl	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,144 +0,0 @@
-#!/usr/bin/env perl
-# bin2hex.pl
-
-########################################################################
-# Copyright (C) 2001 by OpenEye Scientific Software, Inc.
-# Some portions Copyright (c) 2002 by Geoffrey R. Hutchison
-#
-# This file is part of the Open Babel project.
-# For more information, see <http://openbabel.org/>
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-########################################################################
-
-
-# Autoflush STDOUT
-#STDOUT->autoflush(1);
-$| = 1;
-
-$argc = @ARGV;
-if( $argc == 2 ) {
-    $filename = @ARGV[0];
-    $arrayname = @ARGV[1];
-
-    $pos = index($filename,".");
-    if( $pos > 0 ) {
-        $guard = uc(substr($filename,0,$pos));
-    } else {
-        $guard = uc($filename);
-    }
-} elsif( $argc == 3 ) {
-    $filename = @ARGV[0];
-    $arrayname = @ARGV[1];
-    $guard = @ARGV[2];
-} else {
-    print "usage:  bin2hex.pl <binaryfile> <arrayname>\n\n";
-    exit;
-}
-
-$debug = 0;
-
-open(F,$filename) || die "Error: Unable to open binary file!\n";
-
-if( !$debug ) {
-    print "/***************************************************************\n";
-    print "This file is part of the Open Babel project.\n";
-    print "This is copyright under the GNU General Public License (GPL)\n";
-    print "For more information, see <http://openbabel.org/>\n\n";
-    print "This file contains a binary representation of data tables\n";
-    print " used by Open Babel. It is used as a fallback if the textual\n";
-    print " data table is not found at runtime. It is not a normal header.\n";
-    print "***************************************************************/\n";
-    print "\n\n";
-
-    print "#ifndef OB_" . $guard . "_H\n";
-    print "#define OB_" . $guard . "_H\n\n";
-    print "namespace OpenBabel\n{\n";
-    print "static const char " . $arrayname . "[] = {\n ";
-}
-
-binmode(F);
-
-$col = 0;
-$init = 0;
-$ignore = 0;
-$newline = 1;
-$spacerun = 0; # collapse runs of spaces
-
-while( !eof(F) ) {
-    $ch = ord(getc(F));
-    if( $ch == 13 ) { # ignore \r characters
-        $ch = 0;
-    }
-
-    if ( $spacerun ) {
-        if ( $ch == 32 ) {
-            $ch = 0;
-        } else {
-            $spacerun = 0;
-        }
-    } elsif ( $ch == 32) {
-        $spacerun = 1;
-    }
-
-    if( $ignore ) {
-        if( $ch == 10 ) { # found the \n after an '#' ignore comment
-            $ignore = 0;
-        }
-        $ch = 0;
-    } elsif( $newline ) { # just saw a \n -- do we see real text
-        if( $ch == 10 ) {
-            $ch = 0;
-        } elsif ( $ch == 35 ) { # ignore anything after a '#' until a \n
-            $ignore = 1;
-            $ch = 0;
-        } elsif( $ch == 32 ) { # space
-            $ch = 0;
-        } elsif( $ch == 9 ) { # tab
-            $ch = 0;
-        } elsif( $ch ) { # something else, so clear the blank-line boolean
-            $newline = 0;
-        }
-    } elsif( $ch == 10 ) { # set the blank-line detector
-        $newline = 1;
-    }
-
-    if( $ch ) {
-        if( $debug ) {
-            print chr($ch);
-        } else {
-            if( $init ) {
-                print ",";
-            } else {
-                $init = 1;
-            }
-            if( $col >= 15 ) {
-                print "\n ";
-                $col = 0;
-            }
-            print sprintf("0x%02X",$ch);
-            $col++;
-        }
-    }
-}
-
-if( !$debug ) {
-    if( $col >= 15 ) {
-        print ",\n0x00};\n\n";
-    } else {
-        print ",0x00};\n\n";
-    }
-    print "} // namespace OpenBabel\n";
-    print "#endif // OB_" . $guard . "_H\n\n";
-}
-
-close(F);
-exit;
-
--- a/CADDSuite-1.6/data/OpenBabel/bondtyp.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,132 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_BONDTYP_H
-#define OB_BONDTYP_H
-
-namespace OpenBabel
-{
-static const char BondTypeData[] = {
- 0x2A,0x31,0x5B,0x23,0x36,0x5D,0x28,0x5B,0x23,0x37,0x44,0x33,0x5D,0x32,0x29,
- 0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x32,0x2A,0x5B,
- 0x23,0x36,0x5D,0x28,0x5B,0x23,0x37,0x44,0x33,0x5D,0x33,0x29,0x5B,0x23,0x36,
- 0x5D,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x33,0x2A,0x5B,0x23,0x36,0x5D,
- 0x28,0x5B,0x23,0x37,0x44,0x33,0x5D,0x34,0x29,0x5B,0x23,0x36,0x5D,0x5B,0x23,
- 0x36,0x5D,0x5B,0x23,0x36,0x5D,0x34,0x2A,0x5B,0x23,0x36,0x5D,0x28,0x5B,0x23,
- 0x37,0x44,0x33,0x5D,0x35,0x29,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x5B,
- 0x23,0x36,0x5D,0x35,0x31,0x09,0x30,0x20,0x31,0x20,0x32,0x20,0x31,0x20,0x32,
- 0x20,0x31,0x20,0x31,0x20,0x33,0x20,0x31,0x20,0x33,0x20,0x34,0x20,0x32,0x20,
- 0x34,0x20,0x35,0x20,0x31,0x20,0x35,0x20,0x32,0x20,0x31,0x20,0x35,0x20,0x36,
- 0x20,0x32,0x20,0x36,0x20,0x37,0x20,0x31,0x20,0x37,0x20,0x38,0x20,0x32,0x20,
- 0x37,0x20,0x39,0x20,0x31,0x20,0x39,0x20,0x31,0x30,0x20,0x32,0x20,0x31,0x30,
- 0x20,0x31,0x31,0x20,0x31,0x20,0x31,0x31,0x20,0x38,0x20,0x31,0x20,0x31,0x31,
- 0x20,0x31,0x32,0x20,0x32,0x20,0x31,0x32,0x20,0x31,0x33,0x20,0x31,0x20,0x31,
- 0x33,0x20,0x31,0x34,0x20,0x31,0x20,0x31,0x33,0x20,0x31,0x35,0x20,0x32,0x20,
- 0x31,0x35,0x20,0x31,0x36,0x20,0x31,0x20,0x31,0x36,0x20,0x31,0x37,0x20,0x32,
- 0x20,0x31,0x37,0x20,0x31,0x34,0x20,0x31,0x20,0x31,0x37,0x20,0x31,0x38,0x20,
- 0x31,0x20,0x31,0x38,0x20,0x31,0x39,0x20,0x32,0x20,0x31,0x39,0x20,0x32,0x30,
- 0x20,0x31,0x20,0x31,0x39,0x20,0x32,0x31,0x20,0x31,0x20,0x32,0x31,0x20,0x32,
- 0x32,0x20,0x32,0x20,0x32,0x32,0x20,0x32,0x33,0x20,0x31,0x20,0x32,0x33,0x20,
- 0x32,0x30,0x20,0x32,0x0A,0x2A,0x31,0x5B,0x23,0x36,0x5D,0x28,0x5B,0x23,0x37,
- 0x44,0x33,0x5D,0x32,0x29,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x5B,0x23,
- 0x36,0x5D,0x32,0x2A,0x5B,0x23,0x36,0x5D,0x28,0x5B,0x23,0x37,0x5D,0x33,0x29,
- 0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x33,0x2A,0x5B,
- 0x23,0x36,0x5D,0x28,0x5B,0x23,0x37,0x44,0x33,0x5D,0x34,0x29,0x5B,0x23,0x36,
- 0x5D,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x34,0x2A,0x5B,0x23,0x36,0x5D,
- 0x28,0x5B,0x23,0x37,0x5D,0x35,0x29,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,
- 0x5B,0x23,0x36,0x5D,0x35,0x31,0x09,0x30,0x20,0x31,0x20,0x32,0x20,0x31,0x20,
- 0x32,0x20,0x31,0x20,0x31,0x20,0x33,0x20,0x31,0x20,0x33,0x20,0x34,0x20,0x32,
- 0x20,0x34,0x20,0x35,0x20,0x31,0x20,0x35,0x20,0x32,0x20,0x31,0x20,0x35,0x20,
- 0x36,0x20,0x32,0x20,0x36,0x20,0x37,0x20,0x31,0x20,0x37,0x20,0x38,0x20,0x32,
- 0x20,0x37,0x20,0x39,0x20,0x31,0x20,0x39,0x20,0x31,0x30,0x20,0x32,0x20,0x31,
- 0x30,0x20,0x31,0x31,0x20,0x31,0x20,0x31,0x31,0x20,0x38,0x20,0x31,0x20,0x31,
- 0x31,0x20,0x31,0x32,0x20,0x32,0x20,0x31,0x32,0x20,0x31,0x33,0x20,0x31,0x20,
- 0x31,0x33,0x20,0x31,0x34,0x20,0x31,0x20,0x31,0x33,0x20,0x31,0x35,0x20,0x32,
- 0x20,0x31,0x35,0x20,0x31,0x36,0x20,0x31,0x20,0x31,0x36,0x20,0x31,0x37,0x20,
- 0x32,0x20,0x31,0x37,0x20,0x31,0x34,0x20,0x31,0x20,0x31,0x37,0x20,0x31,0x38,
- 0x20,0x31,0x20,0x31,0x38,0x20,0x31,0x39,0x20,0x32,0x20,0x31,0x39,0x20,0x32,
- 0x30,0x20,0x31,0x20,0x31,0x39,0x20,0x32,0x31,0x20,0x31,0x20,0x32,0x31,0x20,
- 0x32,0x32,0x20,0x32,0x20,0x32,0x32,0x20,0x32,0x33,0x20,0x31,0x20,0x32,0x33,
- 0x20,0x32,0x30,0x20,0x32,0x0A,0x2A,0x31,0x5B,0x23,0x36,0x5D,0x28,0x5B,0x23,
- 0x37,0x5D,0x32,0x29,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,
- 0x5D,0x32,0x2A,0x5B,0x23,0x36,0x5D,0x28,0x5B,0x23,0x37,0x5D,0x33,0x29,0x5B,
- 0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x33,0x2A,0x5B,0x23,
- 0x36,0x5D,0x28,0x5B,0x23,0x37,0x5D,0x34,0x29,0x5B,0x23,0x36,0x5D,0x5B,0x23,
- 0x36,0x5D,0x5B,0x23,0x36,0x5D,0x34,0x2A,0x5B,0x23,0x36,0x5D,0x28,0x5B,0x23,
- 0x37,0x5D,0x35,0x29,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,0x5D,0x5B,0x23,0x36,
- 0x5D,0x35,0x31,0x09,0x30,0x20,0x31,0x20,0x32,0x20,0x31,0x20,0x32,0x20,0x31,
- 0x20,0x31,0x20,0x33,0x20,0x31,0x20,0x33,0x20,0x34,0x20,0x32,0x20,0x34,0x20,
- 0x35,0x20,0x31,0x20,0x35,0x20,0x32,0x20,0x31,0x20,0x35,0x20,0x36,0x20,0x32,
- 0x20,0x36,0x20,0x37,0x20,0x31,0x20,0x37,0x20,0x38,0x20,0x32,0x20,0x37,0x20,
- 0x39,0x20,0x31,0x20,0x39,0x20,0x31,0x30,0x20,0x32,0x20,0x31,0x30,0x20,0x31,
- 0x31,0x20,0x31,0x20,0x31,0x31,0x20,0x38,0x20,0x31,0x20,0x31,0x31,0x20,0x31,
- 0x32,0x20,0x32,0x20,0x31,0x32,0x20,0x31,0x33,0x20,0x31,0x20,0x31,0x33,0x20,
- 0x31,0x34,0x20,0x31,0x20,0x31,0x33,0x20,0x31,0x35,0x20,0x32,0x20,0x31,0x35,
- 0x20,0x31,0x36,0x20,0x31,0x20,0x31,0x36,0x20,0x31,0x37,0x20,0x32,0x20,0x31,
- 0x37,0x20,0x31,0x34,0x20,0x31,0x20,0x31,0x37,0x20,0x31,0x38,0x20,0x31,0x20,
- 0x31,0x38,0x20,0x31,0x39,0x20,0x32,0x20,0x31,0x39,0x20,0x32,0x30,0x20,0x31,
- 0x20,0x31,0x39,0x20,0x32,0x31,0x20,0x31,0x20,0x32,0x31,0x20,0x32,0x32,0x20,
- 0x32,0x20,0x32,0x32,0x20,0x32,0x33,0x20,0x31,0x20,0x32,0x33,0x20,0x32,0x30,
- 0x20,0x32,0x0A,0x5B,0x23,0x37,0x44,0x32,0x5D,0x5B,0x23,0x37,0x44,0x32,0x5E,
- 0x31,0x5D,0x5B,0x23,0x37,0x44,0x31,0x5D,0x09,0x09,0x30,0x20,0x31,0x20,0x32,
- 0x20,0x31,0x20,0x32,0x20,0x32,0x0A,0x5B,0x23,0x38,0x44,0x31,0x5D,0x5B,0x23,
- 0x37,0x44,0x33,0x5E,0x32,0x5D,0x28,0x5B,0x23,0x38,0x44,0x31,0x5D,0x29,0x2A,
- 0x09,0x09,0x30,0x20,0x31,0x20,0x32,0x20,0x31,0x20,0x32,0x20,0x32,0x20,0x31,
- 0x20,0x33,0x20,0x31,0x0A,0x5B,0x23,0x31,0x36,0x44,0x34,0x5D,0x28,0x5B,0x23,
- 0x38,0x44,0x31,0x5D,0x29,0x28,0x5B,0x23,0x38,0x44,0x31,0x5D,0x29,0x28,0x2A,
- 0x29,0x28,0x2A,0x29,0x09,0x30,0x20,0x31,0x20,0x32,0x20,0x30,0x20,0x32,0x20,
- 0x32,0x20,0x30,0x20,0x33,0x20,0x31,0x20,0x30,0x20,0x34,0x20,0x31,0x0A,0x5B,
- 0x23,0x31,0x35,0x44,0x34,0x5D,0x28,0x5B,0x23,0x38,0x44,0x31,0x5D,0x29,0x28,
- 0x2A,0x29,0x28,0x2A,0x29,0x28,0x2A,0x29,0x09,0x30,0x20,0x31,0x20,0x32,0x20,
- 0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,0x20,0x31,0x20,0x30,0x20,0x34,
- 0x20,0x31,0x0A,0x5B,0x23,0x36,0x44,0x33,0x5E,0x32,0x5D,0x28,0x5B,0x23,0x38,
- 0x44,0x31,0x5D,0x29,0x28,0x5B,0x23,0x38,0x5D,0x29,0x2A,0x09,0x09,0x30,0x20,
- 0x31,0x20,0x32,0x20,0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,0x20,0x31,
- 0x0A,0x5B,0x23,0x38,0x44,0x31,0x5D,0x5B,0x23,0x36,0x44,0x32,0x5E,0x31,0x5D,
- 0x5B,0x23,0x38,0x44,0x31,0x5D,0x09,0x09,0x30,0x20,0x31,0x20,0x32,0x20,0x31,
- 0x20,0x32,0x20,0x32,0x0A,0x5B,0x23,0x36,0x44,0x33,0x5E,0x32,0x5D,0x28,0x5B,
- 0x23,0x38,0x44,0x31,0x5D,0x29,0x28,0x5B,0x23,0x37,0x5D,0x29,0x2A,0x09,0x09,
- 0x30,0x20,0x31,0x20,0x32,0x20,0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,
- 0x20,0x31,0x0A,0x5B,0x23,0x33,0x34,0x44,0x33,0x5E,0x32,0x5D,0x28,0x5B,0x23,
- 0x38,0x44,0x31,0x5D,0x29,0x28,0x5B,0x23,0x38,0x5D,0x29,0x2A,0x09,0x09,0x30,
- 0x20,0x31,0x20,0x32,0x20,0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,0x20,
- 0x31,0x0A,0x5B,0x23,0x36,0x44,0x33,0x5E,0x32,0x5D,0x28,0x5B,0x23,0x38,0x44,
- 0x31,0x5D,0x29,0x28,0x5B,0x23,0x31,0x36,0x5D,0x29,0x2A,0x09,0x09,0x30,0x20,
- 0x31,0x20,0x32,0x20,0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,0x20,0x31,
- 0x0A,0x5B,0x23,0x36,0x44,0x33,0x5E,0x32,0x5D,0x28,0x5B,0x23,0x31,0x36,0x44,
- 0x31,0x5D,0x29,0x28,0x5B,0x23,0x31,0x36,0x5D,0x29,0x2A,0x09,0x09,0x30,0x20,
- 0x31,0x20,0x32,0x20,0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,0x20,0x31,
- 0x0A,0x5B,0x23,0x36,0x44,0x33,0x5E,0x32,0x5D,0x28,0x5B,0x23,0x31,0x36,0x44,
- 0x31,0x5D,0x29,0x28,0x5B,0x23,0x37,0x5D,0x29,0x2A,0x09,0x09,0x30,0x20,0x31,
- 0x20,0x32,0x20,0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,0x20,0x31,0x0A,
- 0x5B,0x23,0x36,0x5E,0x32,0x5D,0x5B,0x23,0x36,0x44,0x32,0x5E,0x31,0x5D,0x5B,
- 0x23,0x36,0x5E,0x32,0x5D,0x09,0x09,0x30,0x20,0x31,0x20,0x32,0x20,0x31,0x20,
- 0x32,0x20,0x32,0x0A,0x5B,0x23,0x36,0x44,0x33,0x5E,0x32,0x3B,0x21,0x52,0x5D,
- 0x28,0x5B,0x23,0x37,0x44,0x31,0x48,0x30,0x3B,0x21,0x52,0x5D,0x29,0x28,0x5B,
- 0x23,0x37,0x3B,0x21,0x52,0x5D,0x29,0x2A,0x09,0x30,0x20,0x31,0x20,0x32,0x20,
- 0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,0x20,0x31,0x0A,0x5B,0x23,0x36,
- 0x44,0x33,0x5E,0x32,0x3B,0x21,0x52,0x5D,0x28,0x5B,0x23,0x37,0x44,0x32,0x48,
- 0x31,0x3B,0x21,0x52,0x5D,0x29,0x28,0x5B,0x23,0x37,0x3B,0x21,0x52,0x5D,0x29,
- 0x2A,0x09,0x30,0x20,0x31,0x20,0x32,0x20,0x30,0x20,0x32,0x20,0x31,0x20,0x30,
- 0x20,0x33,0x20,0x31,0x0A,0x5B,0x23,0x36,0x44,0x33,0x5E,0x32,0x3B,0x21,0x52,
- 0x5D,0x28,0x5B,0x23,0x37,0x44,0x33,0x48,0x32,0x3B,0x21,0x52,0x5D,0x29,0x28,
- 0x5B,0x23,0x37,0x3B,0x21,0x52,0x5D,0x29,0x2A,0x09,0x30,0x20,0x31,0x20,0x32,
- 0x20,0x30,0x20,0x32,0x20,0x31,0x20,0x30,0x20,0x33,0x20,0x31,0x0A,0x5B,0x23,
- 0x36,0x44,0x33,0x5E,0x32,0x3B,0x21,0x52,0x5D,0x28,0x5B,0x23,0x31,0x2C,0x23,
- 0x36,0x5D,0x29,0x28,0x5B,0x23,0x31,0x2C,0x23,0x36,0x5D,0x29,0x5B,0x23,0x37,
- 0x44,0x33,0x5E,0x32,0x3B,0x21,0x52,0x5D,0x28,0x5B,0x23,0x31,0x5D,0x29,0x5B,
- 0x23,0x36,0x5D,0x09,0x30,0x20,0x31,0x20,0x31,0x20,0x30,0x20,0x32,0x20,0x31,
- 0x20,0x30,0x20,0x33,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x31,0x20,0x33,0x20,
- 0x35,0x20,0x31,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_BONDTYP_H
-
--- a/CADDSuite-1.6/data/OpenBabel/bondtyp.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,76 +0,0 @@
-##############################################################################
-#                                                                            #
-#    Open Babel file: bondtyp.txt                                            #
-#                                                                            #
-#  Copyright (c) 2002-2005 by Geoffrey R Hutchison                           #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-# Used by bondtyper.cpp::OBBondTyper (and thus OBMol::PerceiveBondOrders()   #
-#                                                                            #
-# List of functional groups with double, triple (etc.) bond orders           #
-# Pattern       Atom1 Atom2 Bond Order (repeat as needed)                    #
-# * = Any atom (for setting non-multiple bonds)                              #
-#                                                                            #
-# NOTE: These are applied in order, first to last.                           #
-#     So it's generally better to have a long (specifc) SMARTS first.        #
-#     (all bonds must be single bonds to match)                              #
-#                                                                            #
-##############################################################################
-
-# Porphyrin / phthalocyanine (3 patterns for three separate bonding motifs)
-# this one has explicit bonds to all four nitrogens (e.g., metal bond or hydrogens)
-#0  1    2       3   4   5  6  7     8      9  10  11  12 13   14     15 16   17  18 19  20       21 22  23
-*1[#6]([#7D3]2)[#6][#6][#6]2*[#6]([#7D3]3)[#6][#6][#6]3*[#6]([#7D3]4)[#6][#6][#6]4*[#6]([#7D3]5)[#6][#6][#6]51	0 1 2 1 2 1 1 3 1 3 4 2 4 5 1 5 2 1 5 6 2 6 7 1 7 8 2 7 9 1 9 10 2 10 11 1 11 8 1 11 12 2 12 13 1 13 14 1 13 15 2 15 16 1 16 17 2 17 14 1 17 18 1 18 19 2 19 20 1 19 21 1 21 22 2 22 23 1 23 20 2
-
-# this one has explicit bonds to two nitrogens (12 and 14)
-#0  1    2       3   4   5  6  7    8     9  10  11  12 13   14     15 16   17  18 19  20    21 22  23
-*1[#6]([#7D3]2)[#6][#6][#6]2*[#6]([#7]3)[#6][#6][#6]3*[#6]([#7D3]4)[#6][#6][#6]4*[#6]([#7]5)[#6][#6][#6]51	0 1 2 1 2 1 1 3 1 3 4 2 4 5 1 5 2 1 5 6 2 6 7 1 7 8 2 7 9 1 9 10 2 10 11 1 11 8 1 11 12 2 12 13 1 13 14 1 13 15 2 15 16 1 16 17 2 17 14 1 17 18 1 18 19 2 19 20 1 19 21 1 21 22 2 22 23 1 23 20 2
-
-# and this one doesn't have any explicit bonds to the nitrogens
-#0  1    2     3   4   5  6  7    8     9  10  11  12 13   14   15  16  17 18 19   20    21 22  23
-*1[#6]([#7]2)[#6][#6][#6]2*[#6]([#7]3)[#6][#6][#6]3*[#6]([#7]4)[#6][#6][#6]4*[#6]([#7]5)[#6][#6][#6]51	0 1 2 1 2 1 1 3 1 3 4 2 4 5 1 5 2 1 5 6 2 6 7 1 7 8 2 7 9 1 9 10 2 10 11 1 11 8 1 11 12 2 12 13 1 13 14 1 13 15 2 15 16 1 16 17 2 17 14 1 17 18 1 18 19 2 19 20 1 19 21 1 21 22 2 22 23 1 23 20 2
-
-# Azide
-[#7D2][#7D2^1][#7D1]		0 1 2 1 2 2
-# Nitro
-[#8D1][#7D3^2]([#8D1])*		0 1 2 1 2 2 1 3 1
-# Sulphone
-[#16D4]([#8D1])([#8D1])(*)(*)	0 1 2 0 2 2 0 3 1 0 4 1
-# Phosphone
-[#15D4]([#8D1])(*)(*)(*)	0 1 2 0 2 1 0 3 1 0 4 1
-
-# Carboxylic Acid, ester, etc.
-[#6D3^2]([#8D1])([#8])*		0 1 2 0 2 1 0 3 1
-# Carbon dioxide
-[#8D1][#6D2^1][#8D1]		0 1 2 1 2 2
-# Amide C(=O)N
-[#6D3^2]([#8D1])([#7])*		0 1 2 0 2 1 0 3 1
-# Seleninic acid Se(=O)OH
-[#34D3^2]([#8D1])([#8])*		0 1 2 0 2 1 0 3 1
-# Thioacid / Thioester C(=O)S
-[#6D3^2]([#8D1])([#16])*		0 1 2 0 2 1 0 3 1
-# dithioacid / dithioester C(=S)S
-[#6D3^2]([#16D1])([#16])*		0 1 2 0 2 1 0 3 1
-# thioamide C(=S)N
-[#6D3^2]([#16D1])([#7])*		0 1 2 0 2 1 0 3 1
-
-# allene C=C=C
-# (this is problematic -- need to make sure the center carbon is sp)
-[#6^2][#6D2^1][#6^2]		0 1 2 1 2 2
-
-# guanidinium and amidine -C(=NH)NH2 without hydrogens
-[#6D3^2;!R]([#7D1H0;!R])([#7;!R])*	0 1 2 0 2 1 0 3 1
-# and also with hydrogens
-# (this can normally be figured out, but is needed to avoid matching the next SMARTS)
-[#6D3^2;!R]([#7D2H1;!R])([#7;!R])*	0 1 2 0 2 1 0 3 1
-# and also with more hydrogens than normal (protonated)
-[#6D3^2;!R]([#7D3H2;!R])([#7;!R])*	0 1 2 0 2 1 0 3 1
-
-# Schiff base, protonated
-[#6D3^2;!R]([#1,#6])([#1,#6])[#7D3^2;!R]([#1])[#6]	0 1 1 0 2 1 0 3 2 3 4 1 3 5 1
-
-### other potential functional groups that may (or may not) be useful to add
-# imidines ( N=C/N\C=N
-# sulfoxides
-# heme / porphyrin
-# phthalocyanine
--- a/CADDSuite-1.6/data/OpenBabel/cmake_install.cmake	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,78 +0,0 @@
-# Install script for directory: /Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data
-
-# Set the install prefix
-IF(NOT DEFINED CMAKE_INSTALL_PREFIX)
-  SET(CMAKE_INSTALL_PREFIX "/usr/local")
-ENDIF(NOT DEFINED CMAKE_INSTALL_PREFIX)
-STRING(REGEX REPLACE "/$" "" CMAKE_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}")
-
-# Set the install configuration name.
-IF(NOT DEFINED CMAKE_INSTALL_CONFIG_NAME)
-  IF(BUILD_TYPE)
-    STRING(REGEX REPLACE "^[^A-Za-z0-9_]+" ""
-           CMAKE_INSTALL_CONFIG_NAME "${BUILD_TYPE}")
-  ELSE(BUILD_TYPE)
-    SET(CMAKE_INSTALL_CONFIG_NAME "Release")
-  ENDIF(BUILD_TYPE)
-  MESSAGE(STATUS "Install configuration: \"${CMAKE_INSTALL_CONFIG_NAME}\"")
-ENDIF(NOT DEFINED CMAKE_INSTALL_CONFIG_NAME)
-
-# Set the component getting installed.
-IF(NOT CMAKE_INSTALL_COMPONENT)
-  IF(COMPONENT)
-    MESSAGE(STATUS "Install component: \"${COMPONENT}\"")
-    SET(CMAKE_INSTALL_COMPONENT "${COMPONENT}")
-  ELSE(COMPONENT)
-    SET(CMAKE_INSTALL_COMPONENT)
-  ENDIF(COMPONENT)
-ENDIF(NOT CMAKE_INSTALL_COMPONENT)
-
-IF(NOT CMAKE_INSTALL_COMPONENT OR "${CMAKE_INSTALL_COMPONENT}" STREQUAL "Unspecified")
-  FILE(INSTALL DESTINATION "${CMAKE_INSTALL_PREFIX}/share/openbabel/2.3.1" TYPE FILE FILES
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/aromatic.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/atomtyp.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/babel_povray3.inc"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/bondtyp.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/element.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/fragments.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/gaff.dat"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/gaff.prm"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/ghemical.prm"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/isotope-small.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/isotope.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/logp.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/MACCS.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmff94.ff"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmff94s.ff"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffang.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffbndk.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffbond.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffchg.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffdef.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffdfsb.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffoop.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffpbci.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffprop.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffstbn.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmfftor.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffvdw.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffs_oop.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mmffs_tor.par"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/mr.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/patterns.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/phmodel.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/plugindefines.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/psa.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/qeq.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/resdata.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/ringtyp.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/SMARTS_InteLigand.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/space-groups.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/superatom.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/svgformat.script"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/torlib.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/types.txt"
-    "/Volumes/Work/CADDSuite-git/contrib/openbabel-2.3.1/data/UFF.prm"
-    )
-ENDIF(NOT CMAKE_INSTALL_COMPONENT OR "${CMAKE_INSTALL_COMPONENT}" STREQUAL "Unspecified")
-
--- a/CADDSuite-1.6/data/OpenBabel/element.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,616 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_ELEMENT_H
-#define OB_ELEMENT_H
-
-namespace OpenBabel
-{
-static const char ElementData[] = {
- 0x30,0x09,0x58,0x78,0x09,0x30,0x2E,0x30,0x30,0x09,0x30,0x2E,0x30,0x30,0x09,
- 0x30,0x2E,0x30,0x30,0x09,0x30,0x2E,0x30,0x30,0x09,0x30,0x09,0x30,0x09,0x30,
- 0x2E,0x30,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x2E,0x30,0x37,0x09,0x30,0x2E,
- 0x35,0x30,0x09,0x30,0x2E,0x37,0x30,0x09,0x44,0x75,0x6D,0x6D,0x79,0x0A,0x31,
- 0x09,0x48,0x09,0x32,0x2E,0x32,0x30,0x09,0x30,0x2E,0x33,0x31,0x09,0x30,0x2E,
- 0x33,0x31,0x09,0x31,0x2E,0x31,0x30,0x09,0x31,0x09,0x31,0x2E,0x30,0x30,0x37,
- 0x39,0x34,0x09,0x32,0x2E,0x32,0x30,0x09,0x31,0x33,0x2E,0x35,0x39,0x38,0x34,
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-0x00};
-
-} // namespace OpenBabel
-#endif // OB_ELEMENT_H
-
--- a/CADDSuite-1.6/data/OpenBabel/element.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,153 +0,0 @@
-##############################################################################
-#                                                                            #
-#	                Open Babel file: element.txt                         #
-#                                                                            #
-#  Some portions Copyright (c) 2001-2009 Geoffrey R. Hutchison               #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-#  Created from the Blue Obelisk Cheminformatics Data Repository             #
-#  Direct Source: http://www.blueobelisk.org/                                #
-#       http://www.blueobelisk.org/repos/blueobelisk/elements.xml            #
-#  (includes furhter bibliographic citation information)                     #
-#                                                                            #
-#  Allred and Rochow Electronegativity from:                                 #
-#  http://www.hull.ac.uk/chemistry/electroneg.php?type=Allred-Rochow         #
-#                                                                            #
-#  Columns represent:  (used by data.cpp:OBElementTable and OBElement)       #
-#   - atomic number (used as an index to the vector as well)                 #
-#   - elemental symbol							     #
-#   - Allred and Rochow electronegativity  0.0 if unknown		     #
-#   - covalent radii (in Angstrom)         1.6 if unknown		     #
-#       from http://dx.doi.org/10.1039/b801115j                              #
-#   - "bond order" radii -- ignored, but included for compatibility          #
-#   - van der Waals radii (in Angstrom)	   2.0 if unknown		     #
-#       from http://dx.doi.org/10.1021/jp8111556                             #
-#   - maximum bond valence		   6 if unknown			     #
-#   - IUPAC recommended atomic masses (in amu)				     #
-#   - Pauling electronegativity		   0.0 if unknown		     #
-#   - ionization potential (in eV)         0.0 if unknown                    #
-#   - electron affinity (in eV)            0.0 if unknown                    #
-#   - RGB values (defaults for visualization)				     #
-#   - element name (in English)						     #
-#                                                                            #
-##############################################################################
-#Num	Symb	ARENeg	RCov	RBO	RVdW	MaxBnd	Mass	ElNeg.	Ionization	ElAffinity	Red	Green	Blue	Name
-0	Xx	0.00	0.00	0.00	0.00	0	0	0.00	0	0	0.07	0.50	0.70	Dummy
-1	H	2.20	0.31	0.31	1.10	1	1.00794	2.20	13.5984	0.75420375	0.75	0.75	0.75	Hydrogen
-2	He	0.00	0.28	0.28	1.40	0	4.002602	0.00	24.5874	0	0.85	1.00	1.00	Helium
-3	Li	0.97	1.28	1.28	1.81	1	6.941	0.98	5.3917	0.618049	0.80	0.50	1.00	Lithium
-4	Be	1.47	0.96	0.96	1.53	2	9.012182	1.57	9.3227	0	0.76	1.00	0.00	Beryllium
-5	B	2.01	0.84	0.84	1.92	4	10.811	2.04	8.298	0.279723	1.00	0.71	0.71	Boron
-6	C	2.50	0.76	0.76	1.70	4	12.0107	2.55	11.2603	1.262118	0.40	0.40	0.40	Carbon
-7	N	3.07	0.71	0.71	1.55	4	14.0067	3.04	14.5341	-0.07	0.05	0.05	1.00	Nitrogen
-8	O	3.50	0.66	0.66	1.52	2	15.9994	3.44	13.6181	1.461112	1.00	0.05	0.05	Oxygen
-9	F	4.10	0.57	0.57	1.47	1	18.9984032	3.98	17.4228	3.4011887	0.50	0.70	1.00	Fluorine
-10	Ne	0.00	0.58	0.58	1.54	0	20.1797	0.00	21.5645	0	0.70	0.89	0.96	Neon
-11	Na	1.01	1.66	1.66	2.27	1	22.98977	0.93	5.1391	0.547926	0.67	0.36	0.95	Sodium
-12	Mg	1.23	1.41	1.41	1.73	2	24.3050	1.31	7.6462	0	0.54	1.00	0.00	Magnesium
-13	Al	1.47	1.21	1.21	1.84	6	26.981538	1.61	5.9858	0.43283	0.75	0.65	0.65	Aluminium
-14	Si	1.74	1.11	1.11	2.10	6	28.0855	1.90	8.1517	1.389521	0.50	0.60	0.60	Silicon
-15	P	2.06	1.07	1.07	1.80	6	30.973761	2.19	10.4867	0.7465	1.00	0.50	0.00	Phosphorus
-16	S	2.44	1.05	1.05	1.80	6	32.065	2.58	10.36	2.0771029	0.70	0.70	0.00	Sulfur
-17	Cl	2.83	1.02	1.02	1.75	1	35.453	3.16	12.9676	3.612724	0.12	0.94	0.12	Chlorine
-18	Ar	0.00	1.06	1.06	1.88	0	39.948	0.00	15.7596	0	0.50	0.82	0.89	Argon
-19	K	0.91	2.03	2.03	2.75	1	39.0983	0.82	4.3407	0.501459	0.56	0.25	0.83	Potassium
-20	Ca	1.04	1.76	1.76	2.31	2	40.078	1.00	6.1132	0.02455	0.24	1.00	0.00	Calcium
-21	Sc	1.20	1.70	1.70	2.30	6	44.95591	1.36	6.5615	0.188	0.90	0.90	0.90	Scandium
-22	Ti	1.32	1.60	1.60	2.15	6	47.867	1.54	6.8281	0.084	0.75	0.76	0.78	Titanium
-23	V	1.45	1.53	1.53	2.05	6	50.9415	1.63	6.7462	0.525	0.65	0.65	0.67	Vanadium
-24	Cr	1.56	1.39	1.39	2.05	6	51.9961	1.66	6.7665	0.67584	0.54	0.60	0.78	Chromium
-25	Mn	1.60	1.39	1.39	2.05	8	54.938049	1.55	7.434	0	0.61	0.48	0.78	Manganese
-26	Fe	1.64	1.32	1.32	2.05	6	55.845	1.83	7.9024	0.151	0.88	0.40	0.20	Iron
-27	Co	1.70	1.26	1.26	2.00	6	58.9332	1.88	7.881	0.6633	0.94	0.56	0.63	Cobalt
-28	Ni	1.75	1.24	1.24	2.00	6	58.6934	1.91	7.6398	1.15716	0.31	0.82	0.31	Nickel
-29	Cu	1.75	1.32	1.32	2.00	6	63.546	1.90	7.7264	1.23578	0.78	0.50	0.20	Copper
-30	Zn	1.66	1.22	1.22	2.10	6	65.38	1.65	9.3942	0	0.49	0.50	0.69	Zinc
-31	Ga	1.82	1.22	1.22	1.87	3	69.723	1.81	5.9993	0.41	0.76	0.56	0.56	Gallium
-32	Ge	2.02	1.20	1.20	2.11	4	72.64	2.01	7.8994	1.232712	0.40	0.56	0.56	Germanium
-33	As	2.20	1.19	1.19	1.85	3	74.92160	2.18	9.7886	0.814	0.74	0.50	0.89	Arsenic
-34	Se	2.48	1.20	1.20	1.90	2	78.96	2.55	9.7524	2.02067	1.00	0.63	0.00	Selenium
-35	Br	2.74	1.20	1.20	1.83	1	79.904	2.96	11.8138	3.363588	0.65	0.16	0.16	Bromine
-36	Kr	0.00	1.16	1.16	2.02	0	83.798	3.00	13.9996	0	0.36	0.72	0.82	Krypton
-37	Rb	0.89	2.20	2.20	3.03	1	85.4678	0.82	4.1771	0.485916	0.44	0.18	0.69	Rubidium
-38	Sr	0.99	1.95	1.95	2.49	2	87.62	0.95	5.6949	0.05206	0.00	1.00	0.00	Strontium
-39	Y	1.11	1.90	1.90	2.40	6	88.90585	1.22	6.2173	0.307	0.58	1.00	1.00	Yttrium
-40	Zr	1.22	1.75	1.75	2.30	6	91.224	1.33	6.6339	0.426	0.58	0.88	0.88	Zirconium
-41	Nb	1.23	1.64	1.64	2.15	6	92.90638	1.60	6.7589	0.893	0.45	0.76	0.79	Niobium
-42	Mo	1.30	1.54	1.54	2.10	6	95.96	2.16	7.0924	0.7472	0.33	0.71	0.71	Molybdenum
-43	Tc	1.36	1.47	1.47	2.05	6	98	1.90	7.28	0.55	0.23	0.62	0.62	Technetium
-44	Ru	1.42	1.46	1.46	2.05	6	101.07	2.20	7.3605	1.04638	0.14	0.56	0.56	Ruthenium
-45	Rh	1.45	1.42	1.42	2.00	6	102.90550	2.28	7.4589	1.14289	0.04	0.49	0.55	Rhodium
-46	Pd	1.35	1.39	1.39	2.05	6	106.42	2.20	8.3369	0.56214	0.00	0.41	0.52	Palladium
-47	Ag	1.42	1.45	1.45	2.10	6	107.8682	1.93	7.5762	1.30447	0.88	0.88	1.00	Silver
-48	Cd	1.46	1.44	1.44	2.20	6	112.411	1.69	8.9938	0	1.00	0.85	0.56	Cadmium
-49	In	1.49	1.42	1.42	2.20	3	114.818	1.78	5.7864	0.404	0.65	0.46	0.45	Indium
-50	Sn	1.72	1.39	1.39	1.93	4	118.701	1.96	7.3439	1.112066	0.40	0.50	0.50	Tin
-51	Sb	1.82	1.39	1.39	2.17	3	121.760	2.05	8.6084	1.047401	0.62	0.39	0.71	Antimony
-52	Te	2.01	1.38	1.38	2.06	2	127.60	2.10	9.0096	1.970875	0.83	0.48	0.00	Tellurium
-53	I	2.21	1.39	1.39	1.98	1	126.90447	2.66	10.4513	3.059038	0.58	0.00	0.58	Iodine
-54	Xe	0.00	1.40	1.40	2.16	0	131.293	2.60	12.1298	0	0.26	0.62	0.69	Xenon
-55	Cs	0.86	2.44	2.44	3.43	1	132.90545	0.79	3.8939	0.471626	0.34	0.09	0.56	Caesium
-56	Ba	0.97	2.15	2.15	2.68	2	137.327	0.89	5.2117	0.14462	0.00	0.79	0.00	Barium
-57	La	1.08	2.07	2.07	2.50	12	138.9055	1.10	5.5769	0.47	0.44	0.83	1.00	Lanthanum
-58	Ce	0.00	2.04	2.04	2.48	6	140.116	1.12	5.5387	0.5	1.00	1.00	0.78	Cerium
-59	Pr	0.00	2.03	2.03	2.47	6	140.90765	1.13	5.473	0.5	0.85	1.00	0.78	Praseodymium
-60	Nd	0.00	2.01	2.01	2.45	6	144.24	1.14	5.525	0.5	0.78	1.00	0.78	Neodymium
-61	Pm	0.00	1.99	1.99	2.43	6	145	0.00	5.582	0.5	0.64	1.00	0.78	Promethium
-62	Sm	0.00	1.98	1.98	2.42	6	150.36	1.17	5.6437	0.5	0.56	1.00	0.78	Samarium
-63	Eu	0.00	1.98	1.98	2.40	6	151.964	0.00	5.6704	0.5	0.38	1.00	0.78	Europium
-64	Gd	0.00	1.96	1.96	2.38	6	157.25	1.20	6.1498	0.5	0.27	1.00	0.78	Gadolinium
-65	Tb	0.00	1.94	1.94	2.37	6	158.92534	0.00	5.8638	0.5	0.19	1.00	0.78	Terbium
-66	Dy	0.00	1.92	1.92	2.35	6	162.500	1.22	5.9389	0.5	0.12	1.00	0.78	Dysprosium
-67	Ho	0.00	1.92	1.92	2.33	6	164.93032	1.23	6.0215	0.5	0.00	1.00	0.61	Holmium
-68	Er	0.00	1.89	1.89	2.32	6	167.259	1.24	6.1077	0.5	0.00	0.90	0.46	Erbium
-69	Tm	0.00	1.90	1.90	2.30	6	168.93421	1.25	6.1843	0.5	0.00	0.83	0.32	Thulium
-70	Yb	0.00	1.87	1.87	2.28	6	173.054	0.00	6.2542	0.5	0.00	0.75	0.22	Ytterbium
-71	Lu	0.00	1.87	1.87	2.27	6	174.9668	1.27	5.4259	0.5	0.00	0.67	0.14	Lutetium
-72	Hf	1.23	1.75	1.75	2.25	6	178.49	1.30	6.8251	0	0.30	0.76	1.00	Hafnium
-73	Ta	1.33	1.70	1.70	2.20	6	180.9479	1.50	7.5496	0.322	0.30	0.65	1.00	Tantalum
-74	W	1.40	1.62	1.62	2.10	6	183.84	2.36	7.864	0.815	0.13	0.58	0.84	Tungsten
-75	Re	1.46	1.51	1.51	2.05	6	186.207	1.90	7.8335	0.15	0.15	0.49	0.67	Rhenium
-76	Os	1.52	1.44	1.44	2.00	6	190.23	2.20	8.4382	1.0778	0.15	0.40	0.59	Osmium
-77	Ir	1.55	1.41	1.41	2.00	6	192.217	2.20	8.967	1.56436	0.09	0.33	0.53	Iridium
-78	Pt	1.44	1.36	1.36	2.05	6	195.078	2.28	8.9588	2.1251	0.96	0.93	0.82	Platinum
-79	Au	1.42	1.36	1.36	2.10	6	196.96655	2.54	9.2255	2.30861	0.80	0.82	0.12	Gold
-80	Hg	1.44	1.32	1.32	2.05	6	200.59	2.00	10.4375	0	0.71	0.71	0.76	Mercury
-81	Tl	1.44	1.45	1.45	1.96	3	204.3833	1.62	6.1082	0.377	0.65	0.33	0.30	Thallium
-82	Pb	1.55	1.46	1.46	2.02	4	207.2	2.33	7.4167	0.364	0.34	0.35	0.38	Lead
-83	Bi	1.67	1.48	1.48	2.07	3	208.98040	2.02	7.2855	0.942363	0.62	0.31	0.71	Bismuth
-84	Po	1.76	1.40	1.40	1.97	2	209	2.00	8.414	1.9	0.67	0.36	0.00	Polonium
-85	At	1.90	1.50	1.50	2.02	1	210	2.20	0	2.8	0.46	0.31	0.27	Astatine
-86	Rn	0.00	1.50	1.50	2.20	0	222	0.00	10.7485	0	0.26	0.51	0.59	Radon
-87	Fr	0.00	2.60	2.60	3.48	1	223	0.70	4.0727	0	0.26	0.00	0.40	Francium
-88	Ra	0.00	2.21	2.21	2.83	2	226	0.90	5.2784	0	0.00	0.49	0.00	Radium
-89	Ac	0.00	2.15	2.15	2.00	6	227	1.10	5.17	0	0.44	0.67	0.98	Actinium
-90	Th	0.00	2.06	2.06	2.40	6	232.0381	1.30	6.3067	0	0.00	0.73	1.00	Thorium
-91	Pa	0.00	2.00	2.00	2.00	6	231.03588	1.50	5.89	0	0.00	0.63	1.00	Protactinium
-92	U	0.00	1.96	1.96	2.30	6	238.02891	1.38	6.1941	0	0.00	0.56	1.00	Uranium
-93	Np	0.00	1.90	1.90	2.00	6	237	1.36	6.2657	0	0.00	0.50	1.00	Neptunium
-94	Pu	0.00	1.87	1.87	2.00	6	244	1.28	6.026	0	0.00	0.42	1.00	Plutonium
-95	Am	0.00	1.80	1.80	2.00	6	243	1.30	5.9738	0	0.33	0.36	0.95	Americium
-96	Cm	0.00	1.69	1.69	2.00	6	247	1.30	5.9914	0	0.47	0.36	0.89	Curium
-97	Bk	0.00	1.60	1.60	2.00	6	247	1.30	6.1979	0	0.54	0.31	0.89	Berkelium
-98	Cf	0.00	1.60	1.60	2.00	6	251	1.30	6.2817	0	0.63	0.21	0.83	Californium
-99	Es	0.00	1.60	1.60	2.00	6	252	1.30	6.42	0	0.70	0.12	0.83	Einsteinium
-100	Fm	0.00	1.60	1.60	2.00	6	257	1.30	6.5	0	0.70	0.12	0.73	Fermium
-101	Md	0.00	1.60	1.60	2.00	6	258	1.30	6.58	0	0.70	0.05	0.65	Mendelevium
-102	No	0.00	1.60	1.60	2.00	6	259	1.30	6.65	0	0.74	0.05	0.53	Nobelium
-103	Lr	0.00	1.60	1.60	2.00	6	262	0.00	4.9	0	0.78	0.00	0.40	Lawrencium
-104	Rf	0.00	1.60	1.60	2.00	6	267	0.00	6	0	0.80	0.00	0.35	Rutherfordium
-105	Db	0.00	1.60	1.60	2.00	6	268	0.00	0	0	0.82	0.00	0.31	Dubnium
-106	Sg	0.00	1.60	1.60	2.00	6	271	0.00	0	0	0.85	0.00	0.27	Seaborgium
-107	Bh	0.00	1.60	1.60	2.00	6	272	0.00	0	0	0.88	0.00	0.22	Bohrium
-108	Hs	0.00	1.60	1.60	2.00	6	270	0.00	0	0	0.90	0.00	0.18	Hassium
-109	Mt	0.00	1.60	1.60	2.00	6	268	0.00	0	0	0.92	0.00	0.15	Meitnerium
-110	Ds	0.00	1.60	1.60	2.00	6	281	0.00	0	0	0.93	0.00	0.14	Darmstadtium
-111	Rg	0.00	1.60	1.60	2.00	6	280	0.00	0	0	0.94	0.00	0.13	Roentgenium
-112	Cn	0.00	1.60	1.60	2.00	6	285	0.00	0	0	0.95	0.00	0.12	Copernicium
-113	Uut	0.00	1.60	1.60	2.00	6	284	0.00	0	0	0.96	0.00	0.11	Ununtrium
-114	Uuq	0.00	1.60	1.60	2.00	6	289	0.00	0	0	0.97	0.00	0.10	Ununquadium
-115	Uup	0.00	1.60	1.60	2.00	6	288	0.00	0	0	0.98	0.00	0.09	Ununpentium
-116	Uuh	0.00	1.60	1.60	2.00	6	293	0.00	0	0	0.99	0.00	0.08	Ununhexium
-117	Uuh	0.00	1.60	1.60	2.00	6	294	0.00	0	0	0.99	0.00	0.07	Ununseptium
-118	Uuh	0.00	1.60	1.60	2.00	6	294	0.00	0	0	0.99	0.00	0.06	Ununoctium
--- a/CADDSuite-1.6/data/OpenBabel/fragments.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,33785 +0,0 @@
-#
-#    Open Babel file: fragments.txt
-#
-#  Copyright (c) 2007-2008 by Geoffrey R Hutchison
-#  Part of the Open Babel package, under the GNU General Public License (GPL)
-#
-# Fragments for OBBuilder coordinate generation
-# These consist of a generic SMARTS pattern
-# followed by the 3D coordinates of all heavy atoms
-#
-# Fragments are ordered by length of SMARTS pattern
-#  (i.e., most complicated will match first)
-#
-# This file contains ~1000 of the most common ring fragments
-# from analysis over the NCI database and ZINC
-#
-# NCI: http://cactus.nci.nih.gov/ncidb2/download.html
-# ZINC: http://zinc.docking.org/
-#
-A1AA[A@@]2(AA1)A[A@H]1[A@H](A[A@@H]3[A@@H]1AA[A@H]1[A@@H]3AA[A@H]3AAAA[A@H]13)A2
- -6.211 -1.460 -0.030
- -5.943 -0.593  1.206
- -5.091  0.648  0.864
- -3.994  0.300 -0.169
- -4.538 -0.250 -1.367
- -5.898 -0.674 -1.321
- -3.111  1.535 -0.461
- -1.792  1.261  0.318
- -2.126  0.038  1.158
- -0.839 -0.820  1.272
-  0.215  0.187  0.788
- -0.505  0.862 -0.397
-  0.361  2.038 -0.842
-  1.787  1.544 -1.206
-  2.492  0.838 -0.023
-  1.643 -0.352  0.504
-  1.731 -1.601 -0.389
-  3.140 -1.884 -0.874
-  4.220 -1.079 -0.124
-  5.652 -1.521 -0.524
-  6.711 -0.431 -0.189
-  6.283  0.453  0.974
-  4.934  1.171  0.717
-  3.983  0.435 -0.283
- -3.106 -0.636  0.409
-A1A=A2AA3AA[A@@]45[A@@H]3A[A@@H]2[A@H]2[A@@H](A1)AAA(a1aaaaa51)[A@H]42
- -3.888  0.914  0.115
- -3.459 -0.469  0.519
- -2.450 -1.056 -0.087
- -1.962 -2.361  0.428
- -0.673 -2.830 -0.062
-  0.191 -3.047  1.144
-  0.602 -1.615  1.554
-  0.598 -0.812  0.219
-  0.084 -1.793 -0.806
- -0.800 -1.233 -1.901
- -1.848 -0.330 -1.263
- -1.065  0.868 -0.767
- -1.865  2.101 -0.431
- -2.873  1.838  0.542
- -0.974  3.251  0.020
-  0.403  2.844  0.453
-  0.828  1.570  0.379
-  2.076  1.022  0.182
-  3.313  1.677  0.144
-  4.435  0.913 -0.126
-  4.355 -0.449 -0.358
-  3.133 -1.117 -0.307
-  2.013 -0.363 -0.016
- -0.183  0.472  0.416
-A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2[A@H]1AA[A@@H]1AAA[A@@H]21
- -3.053  1.785  1.205
- -3.252  1.888 -0.289
- -3.572  0.529 -0.878
- -2.734 -0.643 -0.356
- -2.599 -0.629  1.153
- -2.102  0.714  1.691
- -1.649 -1.724  1.640
- -0.276 -1.515  1.004
- -0.364 -1.639 -0.513
- -1.409 -0.720 -1.105
- -0.879  0.699 -1.318
-  0.352  0.642 -2.224
-  1.470 -0.096 -1.492
-  1.030 -1.511 -1.133
-  2.052 -2.232 -0.252
-  2.597 -1.407  0.910
-  3.123 -0.085  0.382
-  3.542  0.917  1.473
-  3.414  2.288  0.758
-  2.384  2.093 -0.385
-  1.927  0.647 -0.270
-A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2[A@H]1AA[A@H]1AAA[A@@H]21
-  3.192  1.390 -1.579
-  3.326  1.929 -0.176
-  3.606  0.809  0.807
-  2.782 -0.467  0.617
-  2.739 -0.906 -0.833
-  2.271  0.207 -1.774
-  1.821 -2.114 -1.014
-  0.409 -1.749 -0.560
-  0.383 -1.369  0.915
-  1.409 -0.313  1.261
-  0.898  1.103  1.000
- -0.408  1.331  1.764
- -1.489  0.408  1.193
- -1.036 -1.032  1.362
- -2.064 -1.979  0.744
- -2.348 -1.673 -0.709
- -2.655 -0.233 -0.998
- -4.130  0.114 -0.711
- -4.114  1.655 -0.837
- -2.743  2.073 -0.254
- -1.849  0.815 -0.219
-A1AA[A@@H]2AA[A@@H]3[A@@H]4AA[A@@H]5AAAA[A@H]5[A@H]4AA[A@H]3[A@H]2A1
- -4.909  1.704  0.237
- -5.602  0.484 -0.347
- -4.965 -0.840  0.089
- -3.459 -0.788 -0.071
- -2.722 -2.033  0.391
- -1.349 -2.083 -0.288
- -0.780 -0.715 -0.608
-  0.775 -0.747 -0.577
-  1.278 -2.064 -0.018
-  2.758 -2.058  0.366
-  3.462 -0.795 -0.085
-  4.973 -0.838  0.090
-  5.614  0.482 -0.346
-  4.916  1.704  0.231
-  3.424  1.697 -0.102
-  2.786  0.438  0.476
-  1.277  0.412  0.258
-  0.759  1.750 -0.252
- -0.771  1.761 -0.165
- -1.271  0.391  0.297
- -2.784  0.440  0.505
- -3.412  1.699 -0.083
-A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2[A@H]1AA[A@H]1AAA[A@H]21
-  5.502  0.333  0.526
-  4.863  1.616  0.014
-  3.371  1.639  0.334
-  2.674  0.469 -0.391
-  3.298 -0.826  0.113
-  4.802 -0.921  0.003
-  2.574 -2.029 -0.485
-  1.135 -2.027  0.055
-  0.416 -0.753 -0.389
-  1.198  0.486  0.015
-  0.496  1.755 -0.457
- -0.920  1.813  0.128
- -1.706  0.560 -0.258
- -0.984 -0.695  0.249
- -1.764 -1.968 -0.064
- -3.223 -1.892  0.410
- -3.870 -0.667 -0.197
- -5.292 -0.350  0.299
- -5.448  1.140 -0.118
- -4.016  1.738 -0.098
- -3.105  0.582  0.309
-A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA=A2[A@H]1AA[A@H]1AAAA[A@@H]21
-  5.645 -0.390 -0.794
-  5.115 -1.554  0.033
-  3.600 -1.656 -0.115
-  2.939 -0.380  0.436
-  3.480  0.820 -0.332
-  4.983  0.935 -0.414
-  2.809  2.093  0.179
-  1.325  2.024 -0.215
-  0.652  0.802  0.394
-  1.435 -0.480  0.166
-  0.807 -1.626  0.955
- -0.683 -1.631  0.780
- -1.380 -0.638  0.291
- -0.760  0.634 -0.188
- -1.604  1.865  0.021
- -3.097  1.660  0.069
- -3.552  0.423  0.806
- -5.072  0.275  0.757
- -5.544 -0.006 -0.665
- -4.866 -1.247 -1.241
- -3.347 -1.092 -1.175
- -2.884 -0.829  0.253
-A1AA[A@@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA=A2[A@H]1AA[A@H]1AAAA[A@H]21
- -5.398 -0.429  1.255
- -5.113 -1.652  0.383
- -3.630 -1.819  0.016
- -2.806 -0.490  0.112
- -3.761  0.649 -0.363
- -4.959  0.921  0.594
- -3.018  1.920 -0.851
- -1.604  2.032 -0.312
- -0.688  0.829 -0.721
- -1.534 -0.493 -0.779
- -0.657 -1.725 -0.700
-  0.777 -1.612 -0.423
-  1.401 -0.501  0.017
-  0.564  0.771  0.239
-  1.386  2.083  0.074
-  2.809  2.010  0.601
-  3.584  0.843 -0.046
-  5.035  0.868  0.469
-  5.838 -0.343 -0.048
-  5.182 -1.682  0.293
-  3.707 -1.696 -0.163
-  2.885 -0.484  0.352
-a1aa2A[A@H]3a4[aH]a5aaaaa5a4A[A@H]4[A@@H]5[AH2+]AA[A@]34a2a(a1)A5
-  2.429 -2.657  1.644
-  1.722 -2.948  0.480
-  1.365 -1.867 -0.334
-  0.635 -1.800 -1.468
-  0.223 -0.426 -1.699
- -1.117 -0.217 -1.044
- -2.313 -0.750 -1.456
- -3.314 -0.342 -0.623
- -4.684 -0.600 -0.611
- -5.425 -0.010  0.400
- -4.846  0.800  1.363
- -3.500  1.071  1.376
- -2.728  0.488  0.366
- -1.315  0.538  0.056
- -0.217  1.272  0.782
-  0.884  1.622 -0.228
-  2.111  2.119  0.551
-  3.179  2.471 -0.409
-  3.632  1.267 -1.141
-  2.457  0.707 -1.950
-  1.311  0.379 -0.997
-  1.773 -0.600  0.053
-  2.387 -0.289  1.247
-  2.750 -1.367  2.035
-  2.604  1.144  1.608
-A1A=A[A@H]2A(=A1)AA[A@@H]1[A@@H]2AA[A@H]2[A@H]1A[A@H]1AAA[A@@H]21
-  4.864  0.126  0.956
-  4.343  1.450  0.573
-  3.208  1.543 -0.101
-  2.391  0.370 -0.524
-  2.938 -0.948 -0.064
-  4.072 -1.065  0.612
-  2.136 -2.199 -0.374
-  0.698 -1.974  0.106
-  0.136 -0.701 -0.530
-  0.944  0.518 -0.042
-  0.367  1.822 -0.587
- -1.125  1.965 -0.243
- -1.836  0.759 -0.828
- -1.301 -0.495 -0.086
- -2.292 -1.581 -0.519
- -3.661 -0.851 -0.467
- -4.185 -0.982  0.870
- -4.669  0.333  1.213
- -3.689  1.238  0.660
- -3.348  0.668 -0.618
-A1A=A[A@H]2A[A@@H]3AAA[A@@H]4[A@@H]5AA[A@@H]([A@H]2A1)[A@]34AA5
-  3.233 -0.887  0.765
-  3.194 -0.711 -0.698
-  2.523  0.300 -1.274
-  1.766  1.338 -0.446
-  0.596  2.047 -1.182
- -0.823  1.511 -0.849
- -1.400  2.348  0.174
- -2.462  1.888  0.882
- -2.960  0.472  0.794
- -2.221 -0.360 -0.258
- -2.025 -1.881 -0.207
- -1.208 -2.368  1.009
-  0.165 -1.653  1.185
-  0.059 -0.119  0.897
-  1.349  0.816  0.947
-  2.592  0.192  1.608
- -0.753  0.057 -0.424
- -0.393 -0.939 -1.552
- -1.226 -2.050 -1.368
-a1aaa2a(a1)[A+]1[A@@H]3AAA[A@@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34
- -5.252 -0.515 -0.258
- -5.185  0.860 -0.118
- -3.974  1.527 -0.036
- -2.820  0.746 -0.102
- -2.886 -0.658 -0.244
- -4.118 -1.306 -0.324
- -1.613 -1.137  0.073
- -1.234 -2.569 -0.417
- -1.257 -3.262  0.940
- -0.016 -2.854  1.741
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-  0.539 -1.634 -0.136
- -0.826 -1.408  0.492
- -1.697 -0.080 -0.367
- -0.948  1.318  0.430
-  0.290  1.574  0.200
-  1.109  0.744 -0.692
-A1A[A-]AA1
-  0.570  1.100  0.002
- -0.917  0.805 -0.002
- -1.022 -0.539  0.001
-  0.179 -1.128  0.001
-  1.188 -0.238 -0.002
-[A-]1AAAA1
- -1.179 -0.279 -0.052
- -0.722  0.985 -0.054
-  0.779  0.995  0.133
-  1.209 -0.459 -0.168
- -0.087 -1.241  0.140
-A1AA2AA1A2
- -1.213  0.790  0.037
- -1.230 -0.768  0.057
-  0.313 -1.035  0.009
-  0.993  0.015  0.975
-  0.335  1.022 -0.017
-  0.802 -0.025 -1.060
-a1aaa[a]a1
- -0.679  1.193  0.001
- -1.389  0.001 -0.002
- -0.681 -1.192  0.001
-  0.700 -1.155  0.001
-  1.346 -0.001 -0.002
-  0.701  1.155  0.001
-[At]1AAAA1
-  1.635 -0.001 -0.014
-  0.191 -1.568 -0.036
- -1.028 -0.712  0.201
- -0.986  0.726 -0.320
-  0.187  1.555  0.171
-a1aaa[aH]1
- -0.108  1.131  0.003
- -1.094  0.277 -0.002
- -0.599 -0.970  0.001
-  0.745 -0.884  0.001
-  1.057  0.448 -0.002
-A1AAA=AA1
-  0.368  1.292  0.000
-  1.330  0.353  0.001
-  1.004 -0.957  0.000
- -0.418 -1.329 -0.002
- -1.349 -0.330  0.003
- -0.936  0.972 -0.002
-A1AAAAAA1
- -1.502  0.713  0.149
- -0.279  1.437 -0.451
-  0.904  1.202  0.450
-  1.756 -0.000  0.000
-  0.903 -1.202 -0.450
- -0.280 -1.437  0.450
- -1.502 -0.712 -0.148
-A1=AA=AA1
-  1.105  0.356  0.001
-  0.743 -0.916  0.001
- -0.743 -0.916 -0.002
- -1.105  0.356  0.002
-  0.000  1.119 -0.002
-A1AA=AAA1
- -0.501 -1.306  0.067
-  0.972 -1.099 -0.133
-  1.352  0.339  0.069
-  0.450  1.315  0.065
- -0.906  1.031 -0.124
- -1.369 -0.279  0.056
-A1AAAA=A1
- -0.796 -1.155 -0.085
-  0.528 -1.381 -0.153
-  1.659 -0.075  0.201
-  0.671  1.332 -0.380
- -0.729  1.203  0.152
- -1.334  0.077  0.264
-A1=AAA=A1
- -0.218 -1.305  0.001
-  0.921 -0.631 -0.000
-  0.930  0.633 -0.002
- -0.244  1.311  0.003
- -1.387 -0.009 -0.001
-A1AA21AA2
- -1.325 -0.708 -0.290
- -1.325  0.708  0.290
-  0.000  0.000  0.000
-  1.325  0.290 -0.708
-  1.325 -0.290  0.708
-A1AA=AA1
- -1.305  0.000 -0.163
- -0.372  1.197  0.136
-  1.025  0.652 -0.055
-  1.024 -0.653 -0.055
- -0.372 -1.197  0.136
-A1A=AAA1
- -0.028  1.145  0.002
-  1.132  0.340 -0.001
-  0.653 -0.934 -0.001
- -0.688 -0.851  0.002
- -1.068  0.298 -0.002
-A1AAA=A1
-  0.590 -1.000 -0.001
-  1.227  0.192  0.001
-  0.124  1.233 -0.001
- -1.148  0.410  0.000
- -0.792 -0.834  0.000
-A1AAAAA1
-  0.703  1.247 -0.255
-  1.446 -0.001  0.233
-  0.702 -1.248 -0.255
- -0.743 -1.199  0.247
- -1.367  0.000 -0.216
- -0.742  1.199  0.247
-a1aaaaa1
-  1.200 -0.692  0.003
- -0.000 -1.381 -0.002
- -1.200 -0.691 -0.000
- -1.207  0.688  0.001
-  0.000  1.389 -0.000
-  1.207  0.687 -0.002
-A1AA=A1
-  0.294  0.987  0.001
-  1.011 -0.311 -0.001
- -0.312 -0.951  0.002
- -0.992  0.275 -0.002
-A1AAAA1
- -0.783 -1.009 -0.200
-  0.734 -1.068  0.074
-  1.238  0.386  0.074
-  0.009  1.278 -0.200
- -1.198  0.413  0.251
-a1aaaa1
- -0.188 -1.354 -0.002
-  1.002 -0.639  0.003
-  0.908  0.730 -0.002
- -0.322  1.311  0.000
- -1.401 -0.046  0.000
-A1AAA1
-  0.334  1.006 -0.173
- -1.007  0.333  0.173
- -0.333 -1.005 -0.173
-  1.006 -0.334  0.173
-A1AA1
- -0.029  0.883  0.000
-  0.779 -0.417  0.000
- -0.751 -0.466  0.000
--- a/CADDSuite-1.6/data/OpenBabel/gaff.dat	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,5839 +0,0 @@
-AMBER General Force Field for organic molecules (Version 1.4, March 2010) add. info. at the end
-c  12.01         0.616               Sp2 C carbonyl group
-c1 12.01         0.360               Sp C
-c2 12.01         0.360               Sp2 C
-c3 12.01         0.878               Sp3 C
-ca 12.01         0.360               Sp2 C in pure aromatic systems
-cp 12.01         0.360               Head Sp2 C that connect two rings in biphenyl sys.
-cq 12.01         0.360               Head Sp2 C that connect two rings in biphenyl sys. identical to cp
-cc 12.01         0.360               Sp2 carbons in non-pure aromatic systems
-cd 12.01         0.360               Sp2 carbons in non-pure aromatic systems, identical to cc
-ce 12.01         0.360               Inner Sp2 carbons in conjugated systems
-cf 12.01         0.360               Inner Sp2 carbons in conjugated systems, identical to ce
-cg 12.01         0.360               Inner Sp carbons in conjugated systems
-ch 12.01         0.360               Inner Sp carbons in conjugated systems, identical to cg
-cx 12.01         0.360               Sp3 carbons in triangle systems
-cy 12.01         0.360               Sp3 carbons in square systems
-cu 12.01         0.360               Sp2 carbons in triangle systems
-cv 12.01         0.360               Sp2 carbons in square systems
-cz 12.01         0.360               Sp2 carbon in guanidine group
-h1 1.008         0.135               H bonded to aliphatic carbon with 1 electrwd. group
-h2 1.008         0.135               H bonded to aliphatic carbon with 2 electrwd. group
-h3 1.008         0.135               H bonded to aliphatic carbon with 3 electrwd. group
-h4 1.008         0.135               H bonded to non-sp3 carbon with 1 electrwd. group
-h5 1.008         0.135               H bonded to non-sp3 carbon with 2 electrwd. group
-ha 1.008         0.135               H bonded to aromatic carbon
-hc 1.008         0.135               H bonded to aliphatic carbon without electrwd. group
-hn 1.008         0.161               H bonded to nitrogen atoms
-ho 1.008         0.135               Hydroxyl group
-hp 1.008         0.135               H bonded to phosphate
-hs 1.008         0.135               Hydrogen bonded to sulphur
-hw 1.008         0.135               Hydrogen in water
-hx 1.008         0.135               H bonded to C next to positively charged group
-f  19.00         0.320               Fluorine
-cl 35.45         1.910               Chlorine
-br 79.90         2.880               Bromine
-i  126.9         4.690               Iodine
-n  14.01         0.530               Sp2 nitrogen in amide groups
-n1 14.01         0.530               Sp N
-n2 14.01         0.530               aliphatic Sp2 N with two connected atoms
-n3 14.01         0.530               Sp3 N with three connected atoms
-n4 14.01         0.530               Sp3 N with four connected atoms
-na 14.01         0.530               Sp2 N with three connected atoms
-nb 14.01         0.530               Sp2 N in pure aromatic systems
-nc 14.01         0.530               Sp2 N in non-pure aromatic systems
-nd 14.01         0.530               Sp2 N in non-pure aromatic systems, identical to nc
-ne 14.01         0.530               Inner Sp2 N in conjugated systems
-nf 14.01         0.530               Inner Sp2 N in conjugated systems, identical to ne
-nh 14.01         0.530               Amine N connected one or more aromatic rings
-no 14.01         0.530               Nitro N
-o  16.00         0.434               Oxygen with one connected atom
-oh 16.00         0.465               Oxygen in hydroxyl group
-os 16.00         0.465               Ether and ester oxygen
-ow 16.00         0.465               Oxygen in water
-p2 30.97         1.538               Phosphate with two connected atoms
-p3 30.97         1.538               Phosphate with three connected atoms, such as PH3
-p4 30.97         1.538               Phosphate with three connected atoms, such as O=P(CH3)2
-p5 30.97         1.538               Phosphate with four connected atoms, such as O=P(OH)3
-pb 30.97         1.538               Sp2 P in pure aromatic systems
-pc 30.97         1.538               Sp2 P in non-pure aromatic systems
-pd 30.97         1.538               Sp2 P in non-pure aromatic systems, identical to pc
-pe 30.97         1.538               Inner Sp2 P in conjugated systems
-pf 30.97         1.538               Inner Sp2 P in conjugated systems, identical to pe
-px 30.97         1.538               Special p4 in conjugated systems
-py 30.97         1.538               Special p5 in conjugated systems
-s  32.06         2.900               S with one connected atom
-s2 32.06         2.900               S with two connected atom, involved at least one double bond
-s4 32.06         2.900               S with three connected atoms
-s6 32.06         2.900               S with four connected atoms
-sh 32.06         2.900               Sp3 S connected with hydrogen
-ss 32.06         2.900               Sp3 S in thio-ester and thio-ether
-sx 32.06         2.900               Special s4 in conjugated systems
-sy 32.06         2.900               Special s6 in conjugated systems
-
-hn  ho  hs  n   na  nc  nd  ne  nf  n2  n3  n4  o   oh  os  ow  sh  ss
-ow-hw  553.0    0.9572       TIP3P_Water   1
-br-br  123.2    2.5420       SOURCE1       4	0.0000
-br-c1  352.7    1.7870       SOURCE2       4	0.0024
-br-c2  278.7    1.8830       SOURCE1      31	0.0000
-br-c   240.3    1.9460       SOURCE2       2	0.0285
-br-c3  229.5    1.9660       SOURCE1     100	0.0000
-br-ca  269.6    1.8970       SOURCE1     127	0.0058
-br-cc  277.6    1.8847       SOURCE4      39	0.0068
-br-cx  261.4    1.9100       SOURCE1       8	0.0000
-br-i   142.4    2.6710       SOURCE1       2	0.0245
-br-n1  330.4    1.8600       SOUECE3       1
-br-n2  219.0    2.0380       SOURCE3       5	0.1082
-br-n   320.2    1.8730       SOURCE3       4	0.0046
-br-n3  265.9    1.9520       SOURCE3       2	0.0000
-br-n4  282.4    1.9260       SOURCE3       3	0.0013
-br-na  237.3    2.0020       SOURCE3       7	0.2156
-br-nh  270.9    1.9440       SOURCE3       1	0.0000
-br-no  191.0    2.1010       SOURCE3       1	0.0000
-br-o   278.9    1.8000       SOUECE3       1
-br-oh  237.2    1.8660       SOURCE3       1	0.0000
-br-os  225.6    1.8870       SOURCE3       2	0.0000
-br-p2  174.3    2.2100       SOURCE3       9	0.0510
-br-p3  167.0    2.2310       SOURCE3       3	0.0101
-br-p4  188.8    2.1710       SOUECE3       1
-br-p5  179.3    2.1960       SOURCE3       3	0.0099
-br-s   170.6    2.2200       SOUECE3       1
-br-s4  134.3    2.3410       SOURCE3       1	0.0000
-br-s6  172.7    2.2140       SOURCE3       3	0.0443
-br-sh  174.4    2.2090       SOURCE3       1	0.0000
-br-ss  176.6    2.2030       SOURCE3       3	0.0035
-c1-c1  986.2    1.1810       SOURCE1     265	0.0031
-c1-c2  625.0    1.3070       SOURCE1      18	0.0000
-c1-c3  368.3    1.4700       SOURCE1     215	0.0017
-c1-ca  404.1    1.4400       SOUECE3       1
-c1-ce  607.4    1.3153       SOURCE4       6	0.0086
-c1-cg  845.8    1.2220       SOURCE3      22	0.0101
-c1-ch  845.8    1.2220       SOURCE3      22	same_as_c1-cg
-c1-cl  419.7    1.6310       SOURCE2       6	0.0050
-c1-cx  399.1    1.4440       SOURCE1      38	0.0000
-c1-f   469.4    1.2700       SOURCE2       2	0.0085
-c1-ha  375.9    1.0660       SOURCE3      63	0.0035
-c1-hc  385.6    1.0600       SOUECE3       1
-c1-i   318.8    1.9890       SOURCE2       4	0.0032
-c1-n1 1014.5    1.1380       SOURCE1     170	0.0055
-c1-n2  769.8    1.2100       SOURCE3       5	0.0115
-c1-n3  409.8    1.3920       SOURCE2       1	0.0000
-c1-n4  378.2    1.4170       SOURCE3       3	0.0032
-c1-n   503.0    1.3300       SOUECE3       1
-c1-na  452.0    1.3620       SOURCE3       8	0.0034
-c1-ne  803.3    1.1986       SOURCE4      10	0.0088
-c1-nf  803.3    1.1986       SOURCE4      10	same_as_c1-ne
-c1-nh  485.0    1.3408       SOURCE4      11	0.0037
-c1-no  393.0    1.4050       SOURCE3       3	0.0005
-c1-o   777.0    1.1660       SOURCE2       9	0.0052
-c1-oh  435.6    1.3260       SOURCE3       1	0.0000
-c1-os  437.1    1.3250       SOURCE3       3	0.0148
-c1-p2  289.3    1.7700       SOUECE3       1
-c1-p3  275.1    1.7900       SOUECE3       1
-c1-p4  275.1    1.7900       SOUECE3       1
-c1-p5  302.2    1.7530       SOURCE3       2	0.0000
-c1-s2  410.0    1.5950       SOURCE3       1	0.0000
-c1-s   371.8    1.6300       SOURCE1      14	0.0000
-c1-s4  272.9    1.7460       SOURCE3       2	0.0000
-c1-s6  290.4    1.7220       SOURCE3       2	0.0000
-c1-sh  324.5    1.6800       SOUECE3       1
-c1-ss  325.4    1.6790       SOURCE1      10	0.0000
-c2-c2  589.7    1.3240       SOURCE1     974	0.0096
-c2-c3  328.3    1.5080       SOURCE1    2536	0.0021
-c2-ca  357.2    1.4800       SOUECE3       1
-c2-cc  522.6    1.3600       SOURCE1     771	0.0185
-c2-cd  522.6    1.3600       SOURCE1     771	0.0185
-c2-ce  560.5    1.3390       SOURCE3      62	0.0128
-c2-cf  560.5    1.3390       SOURCE3      62	same_as_c2-ce
-c2-cl  328.8    1.7220       SOURCE1     163	0.0098
-c2-cu  573.9    1.3320       SOURCE2       1	0.0000
-c2-cx  353.3    1.4836       SOURCE4      26	0.0064
-c2-cy  331.7    1.5046       SOURCE4       9	0.0053
-c2-f   368.7    1.3400       SOURCE1      34	0.0000
-c2-h4  348.6    1.0840       SOURCE3      40	0.0058
-c2-h5  338.0    1.0915       SOURCE4      42	0.0017
-c2-ha  344.3    1.0870       SOURCE3     797	0.0046
-c2-hc  344.3    1.0870       SOURCE3     789	0.0046
-c2-hx  350.1    1.0830       SOURCE3       3	0.0008
-c2-i   223.2    2.1530       SOURCE3       2	0.0000
-c2-n1  546.0    1.3060       SOURCE3       4	0.0161
-c2-n2  581.1    1.2880       SOURCE1     103	0.0100
-c2-n3  486.3    1.3400       SOUECE3       1
-c2-n   390.5    1.4070       SOURCE3       9	0.0124
-c2-n4  309.1    1.4820       SOURCE3       5	0.0064
-c2-na  411.1    1.3910       SOURCE3      31	0.0289
-c2-nc  533.0    1.3130       SOURCE1      99	0.0095
-c2-nd  533.0    1.3130       SOURCE1      99	same_as_c2-nc
-c2-ne  597.7    1.2800       SOURCE3      37	0.0110
-c2-nf  597.7    1.2800       SOURCE3      37	same_as_c2-ne
-c2-nh  462.6    1.3550       SOURCE3      38	0.0413
-c2-no  345.6    1.4457       SOURCE4       7	0.0087
-c2-o   623.6    1.2244       SOURCE4      15	0.0036
-c2-oh  425.4    1.3330       SOURCE1      53	0.0000
-c2-os  392.6    1.3570       SOURCE1     315	0.0097
-c2-p2  375.9    1.6700       SOURCE3      62	0.0147
-c2-p3  246.6    1.8340       SOURCE3       5	0.0042
-c2-p4  254.0    1.8220       SOUECE3       1
-c2-p5  228.2    1.8658       SOURCE4       5	0.0025
-c2-pe  355.3    1.6910       SOURCE3      52	0.0542
-c2-pf  355.3    1.6910       SOURCE3      52	same_as_c2-pe
-c2-s2  393.1    1.6100       SOURCE2       1	0.0000
-c2-s   281.5    1.7340       SOURCE3       4	0.0034
-c2-s4  263.2    1.7600       SOUECE3       1
-c2-s6  263.2    1.7600       SOUECE3       1
-c2-sh  252.0    1.7771       SOURCE4       5	0.0037
-c2-ss  280.0    1.7360       SOURCE1     209	0.0155
-c3-c3  303.1    1.5350       SOURCE1   14664	0.0048
-c3-ca  323.5    1.5130       SOURCE1    1813	0.0000
-c3-cc  337.3    1.4990       SOURCE3      50	0.0096
-c3-cd  337.3    1.4990       SOURCE3      50	0.0096
-c3-ce  331.3    1.5050       SOURCE3       9	0.0024
-c3-cf  331.3    1.5050       SOURCE3       9	same_as_c3-ce
-c3-cl  279.0    1.7860       SOURCE1     267	0.0194
-c3-cu  359.4    1.4780       SOURCE1       7	0.0000
-c3-cv  347.6    1.4890       SOURCE1      11	0.0000
-c3-cx  322.5    1.5140       SOURCE1     712	0.0045
-c3-cy  308.5    1.5290       SOURCE1     376	0.0000
-c3-f   363.8    1.3440       SOURCE1     617	0.0281
-c3-h1  335.9    1.0930       SOURCE3    2175	0.0082
-c3-h2  326.4    1.1000       SOURCE3      66	0.0280
-c3-h3  333.4    1.0948       SOURCE4      25	0.0026
-c3-hc  337.3    1.0920       SOURCE3    2815	0.0059
-c3-hx  338.7    1.0910       SOURCE3     146	0.0066
-c3-i   219.1    2.1620       SOURCE1      15	0.0000
-c3-n1  325.1    1.4700       SOURCE3       0
-c3-n2  313.8    1.4770       SOURCE1     129	0.0138
-c3-n   330.6    1.4600       SOURCE1     187	0.0079
-c3-n3  320.6    1.4700       SOURCE1    1678	0.0017
-c3-n4  293.6    1.4990       SOURCE1    1370	0.0000
-c3-na  334.7    1.4560       SOURCE3      23	0.0119
-c3-nc  334.7    1.4560       SOURCE3       9	0.0109
-c3-nd  334.7    1.4560       SOURCE3       9	same_as_c3-nc
-c3-nh  332.7    1.4580       SOURCE3      27	0.0085
-c3-no  265.4    1.5330       SOURCE1      83	0.0212
-c3-o   449.9    1.3165       SOURCE4       8	0.0193
-c3-oh  314.1    1.4260       SOURCE1     914	0.0129
-c3-os  301.5    1.4390       SOURCE1    3123	0.0126
-c3-p2  234.3    1.8550       SOURCE3       9	0.0125
-c3-p3  240.6    1.8440       SOURCE3     109	0.0107
-c3-p4  247.2    1.8330       SOURCE3      29	0.0138
-c3-p5  259.7    1.8130       SOURCE1      84	0.0000
-c3-px  252.7    1.8240       SOURCE3      28	0.0098
-c3-py  259.7    1.8130       SOURCE3      13	0.0163
-c3-s   212.9    1.8450       SOURCE3       4	0.0185
-c3-s4  233.8    1.8070       SOURCE1     139	0.0023
-c3-s6  254.0    1.7740       SOURCE1     118	0.0103
-c3-sh  225.3    1.8220       SOURCE3      12	0.0051
-c3-ss  225.8    1.8210       SOURCE1     358	0.0075
-c3-sx  232.6    1.8090       SOURCE3      30	0.0067
-c3-sy  248.9    1.7820       SOURCE3      31	0.0039
-ca-ca  478.4    1.3870       SOURCE1    6228	0.0147
-ca-cc  411.7    1.4340       SOURCE1      80	0.0000
-ca-cd  411.7    1.4340       SOURCE1      80	0.0000
-ca-ce  366.0    1.4720       SOURCE1      71	0.0030
-ca-cf  366.0    1.4720       SOURCE1      71	0.0030
-ca-cg  406.6    1.4380       SOURCE1      71	0.0045
-ca-ch  406.6    1.4380       SOURCE1      71	0.0045
-ca-cl  322.8    1.7290       SOURCE1     704	0.0095
-ca-cp  466.1    1.3950       SOURCE3      14	0.0110
-ca-cq  457.4    1.4009       SOURCE4      14	0.0058
-ca-cx  350.8    1.4860       SOURCE1      98	0.0118
-ca-cy  323.0    1.5135       SOURCE4       8	0.0043
-ca-f   363.8    1.3440       SOURCE1     205	0.0089
-ca-h4  342.9    1.0880       SOURCE3      57	0.0026
-ca-h5  347.2    1.0850       SOURCE3      15	0.0048
-ca-ha  344.3    1.0870       SOURCE3    1496	0.0045
-ca-i   252.4    2.0950       SOURCE1      51	0.0000
-ca-n1  398.1    1.4000       SOURCE3       0
-ca-n2  551.6    1.3030       SOURCE4       7	0.0058
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-
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-c1-c1-p3   52.470     169.630	SOURCE3            2	0.0000
-c1-c1-p4   50.940     180.000	SOURCE3            1
-c1-c1-p5   52.560     176.170	SOURCE3            2	0.0000
-c1-c1-s4   68.490     167.470	SOURCE3            2	0.0000
-c1-c1-s6   68.020     174.380	SOURCE3            2	0.0000
-c1-c1-s    70.430     179.970	SOURCE3            1	0.0000
-c1-c1-sh   68.520     180.000	SOURCE3            1
-c1-c1-ss   69.890     173.220	SOURCE3            2	0.0000
-c2-c1-c2   58.200     180.000	SOURCE3            1	0.0000
-c2-c1-ce   58.180     179.010	SOURCE4            6	0.4656
-c2-c1-n1   63.140     180.000	HF/6-31G*          1
-c2-c1-o    63.070     179.500	SOURCE2            1	0.0000
-c2-c1-s2   71.800     172.980	SOURCE3            1	0.0000
-c3-c1-c3   51.750     180.000	Guess              0
-c3-c1-cg   55.790     178.520	SOURCE4           39	0.5063
-c3-c1-n1   58.100     178.500	SOURCE4           77	0.5443
-ca-c1-ca   52.830     180.000	Guess              0
-c -c1-c1   56.330     180.000	SOURCE3            1
-cg-c1-ha   43.980     177.410	SOURCE3           22	2.4947
-ch-c1-ha   43.980     177.410	SOURCE3           22	same_as_cg-c1-ha
-cl-c1-cl   53.920     180.000	Guess              0
-f -c1-f    58.190     180.000	Guess              0
-i -c1-i    53.410     180.000	Guess              0
-n1-c1-n1   93.200     102.010	SOURCE3            1
-n1-c1-n3   63.710     169.700	SOURCE2            1	0.0000
-n1-c1-nh   64.020     177.430	SOURCE4            7	0.7877
-n1-c1-os   64.720     178.590	SOURCE3            1	0.0000
-n1-c1-p3   53.480     171.200	SOURCE2            1	0.0000
-n1-c1-ss   70.640     178.680	SOURCE3            1	0.0000
-n2-c1-n2   65.990     180.000	Guess              0
-n2-c1-o    69.150     171.790	SOURCE3            2	0.3594
-n2-c1-s    72.750     176.010	SOURCE4            9	0.1123
-n3-c1-n3   57.360     180.000	Guess              0
-n4-c1-n4   56.350     180.000	Guess              0
-na-c1-na   58.620     180.000	Guess              0
-ne-c1-o    69.390     172.330	SOURCE3            1	0.0000
-ne-c1-s    72.880     175.810	SOURCE4            8	0.2356
-nf-c1-o    69.390     172.330	SOURCE3            1	same_as_ne-c1-o
-nh-c1-nh   59.550     180.000	Guess              0
-n -c1-n    60.030     180.000	Guess              0
-no-c1-no   56.830     180.000	Guess              0
-oh-c1-oh   60.910     180.000	Guess              0
-o -c1-o    69.270     180.000	Guess              0
-os-c1-os   60.960     180.000	Guess              0
-p2-c1-p2   50.310     180.000	Guess              0
-p3-c1-p3   49.750     180.000	Guess              0
-p4-c1-p4   49.750     180.000	Guess              0
-p5-c1-p5   50.800     180.000	Guess              0
-s2-c1-s2   89.430     180.000	Guess              0
-s4-c1-s4   81.700     180.000	Guess              0
-s6-c1-s6   82.840     180.000	Guess              0
-sh-c1-sh   84.910     180.000	Guess              0
-s -c1-s    87.510     180.000	Guess              0
-ss-c1-ss   84.960     180.000	Guess              0
-br-c2-br   68.560     115.060	SOURCE3            1	0.0000
-br-c2-c2   63.970     118.960	SOURCE4            6	0.4902
-br-c2-c3   63.710     115.330	SOURCE4            6	0.5872
-br-c2-ce   63.210     121.590	SOURCE4            7	0.7078
-br-c2-h4   43.040     113.940	SOURCE4            6	0.4017
-br-c2-ha   43.180     113.280	SOURCE3            1	0.0000
-c1-c2-c1   72.260     116.770	SOURCE3            1
-c1-c2-c2   70.340     121.620	SOURCE3            1
-c1-c2-c3   64.220     124.920	SOURCE4           17	0.7576
-c1-c2-f    67.990     124.900	SOURCE2            1	0.0000
-c1-c2-ha   50.430     121.370	SOURCE3            8	0.0055
-c2-c2-c2   69.840     121.810	SOURCE3           10	0.3843
-c2-c2-c3   64.330     123.420	SOURCE3           41	2.6057
-c2-c2-ca   66.880     117.000	SOURCE3            1
-c2-c2-cc   70.220     117.210	SOURCE3            2	0.3418
-c2-c2-cd   70.220     117.210	SOURCE3            2	same_as_c2-c2-cc
-c2-c2-cl   62.820     122.850	SOURCE4           23	0.6711
-c2-c2-cx   64.500     125.400	SOURCE4           12	1.8494
-c2-c2-cy   70.420     103.300	SOURCE2            1	0.0000
-c2-c2-f    68.110     122.920	SOURCE4           12	0.5301
-c2-c2-h4   49.750     122.540	SOURCE4           69	1.1900
-c2-c2-ha   50.040     120.940	SOURCE3          254	1.3150
-c2-c2-hc   50.300     119.700	SOURCE3            1
-c2-c2-hx   48.980     126.450	SOURCE3            3	0.0219
-c2-c2-i    56.280     121.030	SOURCE3            2	0.0000
-c2-c2-n1   71.690     122.980	HF/6-31G*          1
-c2-c2-n2   71.290     126.010	SOURCE3            1	0.0000
-c2-c2-n3   70.330     124.550	SOURCE3            1
-c2-c2-n4   67.180     121.520	SOURCE3            5	1.2656
-c2-c2-n    68.860     123.200	SOURCE4           15	1.8657
-c2-c2-na   69.830     121.380	SOURCE3           26	6.9463
-c2-c2-nh   69.800     124.990	SOURCE3            7	0.9929
-c2-c2-no   67.520     124.090	SOURCE4            6	1.2772
-c2-c2-o    71.920     130.890	SOURCE3            2	0.0201
-c2-c2-oh   71.640     122.070	SOURCE4            6	1.0883
-c2-c2-os   71.040     121.890	SOURCE4           33	1.3457
-c2-c2-p2   66.940     115.100	SOURCE3            1
-c2-c2-p3   59.410     124.830	SOURCE3            5	2.1222
-c2-c2-p4   61.010     119.760	SOURCE3            1
-c2-c2-p5   58.230     125.970	SOURCE3            1
-c2-c2-s4   79.550     119.840	SOURCE3            1
-c2-c2-s6   79.490     120.010	SOURCE3            1
-c2-c2-s    77.520     129.370	SOURCE3            2	0.0000
-c2-c2-sh   77.030     125.700	SOURCE3            3	1.3390
-c2-c2-ss   79.470     122.860	SOURCE4           13	1.7467
-c3-c2-c3   62.700     116.520	SOURCE3           15	3.1001
-c3-c2-cc   63.220     125.380	SOURCE4           26	1.8978
-c3-c2-cd   63.160     125.640	SOURCE3            1	same_as_c3-c2-cc
-c3-c2-ce   64.190     123.020	SOURCE4         1189	1.9006
-c3-c2-cf   63.960     123.870	SOURCE4           99	1.2875
-c3-c2-h4   45.300     119.250	SOURCE4           22	2.1707
-c3-c2-ha   45.660     117.300	SOURCE3           33	1.7453
-c3-c2-hc   45.150     120.000	SOURCE3            1
-c3-c2-n2   66.470     123.520	SOURCE4          141	2.2935
-c3-c2-n    66.790     114.800	SOURCE4           12	1.8112
-c3-c2-na   64.950     122.540	SOURCE3            1	0.0000
-c3-c2-ne   66.960     122.150	SOURCE3            4	0.2197
-c3-c2-nf   66.960     122.150	SOURCE3            4	same_as_c3-c2-ne
-c3-c2-nh   66.690     118.590	SOURCE3            6	2.2622
-c3-c2-o    67.880     123.180	SOURCE4            5	0.9226
-c3-c2-oh   68.500     115.040	SOURCE4           36	2.0110
-c3-c2-os   68.770     112.690	SOURCE4           50	2.4254
-c3-c2-p2   62.400     122.740	SOURCE3            2	0.0000
-c3-c2-s    79.470     115.440	SOURCE3            2	0.0115
-c3-c2-ss   77.990     119.660	SOURCE4           45	1.9732
-ca-c2-ca   63.510     117.880	SOURCE3            1
-ca-c2-hc   45.280     123.300	SOURCE3            1
-c -c2-c2   67.930     120.700	SOURCE3            1
-c -c2-c3   63.870     119.700	SOURCE3            1
-c -c2-c    66.570     118.880	SOURCE3            1
-cc-c2-h4   49.190     120.330	SOURCE4            7	0.0865
-cc-c2-ha   49.070     120.760	SOURCE3           11	1.4155
-cc-c2-nh   69.460     122.960	SOURCE4           10	0.7347
-cc-c2-o    72.800     123.590	SOURCE4            6	0.0560
-cd-c2-ha   49.070     120.760	SOURCE3           11	1.4155
-ce-c2-cl   62.430     123.900	SOURCE4           11	0.3570
-ce-c2-h4   49.380     122.290	SOURCE4           75	1.4008
-ce-c2-ha   49.570     121.190	SOURCE3          122	0.5318
-ce-c2-na   68.820     123.710	SOURCE4            6	2.0109
-ce-c2-nh   70.640     120.720	SOURCE4           93	2.2537
-ce-c2-no   68.450     119.650	SOURCE4            5	0.9817
-ce-c2-o    73.660     123.080	SOURCE4            5	0.2391
-ce-c2-oh   70.900     123.270	SOURCE4           42	1.8111
-ce-c2-os   70.470     122.520	SOURCE4           51	2.4680
-cf-c2-ha   49.570     121.190	SOURCE3          122	same_as_ce-c2-ha
-c -c2-ha   47.670     121.330	SOURCE3            4	0.2462
-c -c2-hc   48.000     119.700	SOURCE3            1
-cl-c2-cl   64.100     114.270	SOURCE4           10	0.5850
-cl-c2-h4   43.820     113.770	SOURCE4            9	0.6228
-cl-c2-ha   43.940     113.200	SOURCE3            1	0.0000
-cx-c2-ha   46.610     115.890	SOURCE4           15	0.3682
-f -c2-f    70.670     109.600	SOURCE2            2	0.6000
-f -c2-ha   51.250     110.000	SOURCE2            1	0.0000
-h4-c2-n2   52.400     120.690	SOURCE4           13	1.3105
-h4-c2-n    50.480     113.570	SOURCE4           26	1.0283
-h4-c2-na   51.030     113.220	SOURCE4            9	0.6345
-h4-c2-ne   52.870     119.630	SOURCE4           10	1.6786
-h4-c2-nh   51.550     115.640	SOURCE4           31	1.0081
-h4-c2-no   49.390     113.380	SOURCE4            6	0.1240
-h4-c2-os   52.230     113.700	SOURCE3           13	2.0464
-h4-c2-ss   54.230     118.470	SOURCE3            9	2.5335
-h5-c2-n2   52.410     120.160	SOURCE4           27	1.8999
-h5-c2-na   48.230     126.390	SOURCE3            4	0.3299
-h5-c2-ne   52.760     119.620	SOURCE4           17	1.3235
-h5-c2-nh   51.850     113.930	SOURCE4           50	0.8394
-ha-c2-ha   38.020     117.650	SOURCE3          349	1.3426
-ha-c2-n1   51.830     120.760	SOURCE3            8	0.6632
-ha-c2-n2   52.390     120.540	SOURCE3           92	1.4571
-ha-c2-n3   52.440     113.540	SOURCE3            1
-ha-c2-n    50.490     113.400	SOURCE3            4	1.2182
-ha-c2-na   51.180     112.420	SOURCE3            8	0.6507
-ha-c2-ne   52.480     121.180	SOURCE3           68	0.6824
-ha-c2-nf   52.480     121.180	SOURCE3           68	same_as_ha-c2-ne
-ha-c2-nh   51.290     116.680	SOURCE3           13	2.5734
-ha-c2-no   49.640     112.140	SOURCE3            2	0.0264
-ha-c2-o    55.300     117.230	SOURCE3            2	0.0201
-ha-c2-oh   52.340     116.180	SOURCE3            2	0.0000
-ha-c2-os   52.430     112.690	SOURCE3           13	2.5851
-ha-c2-p2   44.050     121.480	SOURCE3          122	0.4329
-ha-c2-p3   41.120     114.310	SOURCE3            3	0.0000
-ha-c2-p4   40.790     117.860	SOURCE3            1
-ha-c2-p5   39.360     120.100	SOURCE3            2	0.0000
-ha-c2-pe   43.490     121.460	SOURCE3          104	0.7821
-ha-c2-pf   43.490     121.460	SOURCE3          104	same_as_ha-c2-pe
-ha-c2-s2   58.460     118.740	SOURCE3            2	0.0000
-ha-c2-s4   54.190     115.300	SOURCE3            2	0.0000
-ha-c2-s    54.950     115.700	SOURCE3            2	0.0000
-ha-c2-s6   53.880     116.600	SOURCE3            2	0.0000
-ha-c2-sh   54.480     111.740	SOURCE3            1	0.0000
-ha-c2-ss   54.640     116.720	SOURCE3            7	2.7543
-hc-c2-hc   37.810     118.920	SOURCE3            1
-hc-c2-n2   52.420     120.400	SOURCE3            1
-hc-c2-n    50.350     114.040	SOURCE3            1
-hc-c2-na   49.730     119.100	SOURCE3            1
-hc-c2-nh   52.030     113.360	SOURCE3            1
-hc-c2-no   49.640     112.120	SOURCE3            1
-hc-c2-oh   52.330     116.220	SOURCE3            1
-hc-c2-os   51.650     116.110	SOURCE3            1
-hc-c2-p3   40.610     117.190	SOURCE3            1
-hc-c2-p5   39.440     119.580	SOURCE3            1
-hc-c2-s4   54.000     116.120	SOURCE3            1
-hc-c2-s6   54.150     115.450	SOURCE3            1
-hc-c2-sh   53.550     115.630	SOURCE3            1
-hc-c2-ss   54.900     115.620	SOURCE3            1
-hx-c2-n4   48.420     113.030	SOURCE3            3	0.3873
-i -c2-i    60.960     117.940	SOURCE3            1	0.0000
-n1-c2-n1   73.610     124.150	HF/6-31G*          1
-n2-c2-n2   77.960     113.820	SOURCE3            1	0.0000
-n2-c2-n4   72.030     113.050	SOURCE4            6	0.3318
-n2-c2-na   71.710     123.620	SOURCE3            1	0.0000
-n2-c2-nh   72.620     124.270	SOURCE3           12	2.4114
-n2-c2-oh   74.360     122.080	SOURCE3            1	0.0000
-n2-c2-os   74.320     119.820	SOURCE4           20	1.2664
-n2-c2-ss   79.560     129.770	SOURCE3            1	0.0000
-n3-c2-n3   73.450     118.470	SOURCE3            1
-n4-c2-n4   67.720     113.930	SOURCE3            1	0.0000
-n4-c2-ss   81.510     116.260	SOURCE4            7	2.4226
-na-c2-na   73.650     109.330	SOURCE3            3	3.0187
-ne-c2-nh   73.020     123.570	SOURCE4          126	2.4468
-ne-c2-os   74.860     118.760	SOURCE4            5	0.3382
-ne-c2-ss   82.780     120.060	SOURCE4            9	1.3423
-nf-c2-nh   73.280     122.720	SOURCE3            2	same_as_ne-c2-nh
-nh-c2-nh   74.460     112.720	SOURCE4          257	1.8176
-nh-c2-oh   74.050     117.160	SOURCE4            7	0.8698
-nh-c2-os   74.320     114.290	SOURCE4           18	1.0900
-nh-c2-ss   85.090     111.550	SOURCE4           37	1.1778
-n -c2-n2   70.560     125.950	SOURCE3            2	5.0202
-n -c2-n    71.550     113.230	SOURCE3            1	0.0000
-n -c2-na   74.570     105.420	SOURCE3            1	0.0000
-n -c2-ne   70.890     125.380	SOURCE4           10	1.6819
-n -c2-nh   74.200     109.140	SOURCE4           22	1.5634
-no-c2-no   69.430     113.900	SOURCE3            1	0.0000
-n -c2-ss   84.580     111.060	SOURCE4            9	0.5522
-oh-c2-oh   76.030     114.330	SOURCE3            1	0.0000
-o -c2-o    80.230     121.690	SOURCE3            1
-o -c2-oh   76.690     121.230	SOURCE4            6	0.0958
-o -c2-s    81.200     127.680	SOURCE3            2	0.0547
-os-c2-os   74.210     115.800	SOURCE3            1	0.0000
-p2-c2-p2   62.800     129.800	SOURCE3            1
-p3-c2-p3   60.610     115.540	SOURCE3            1	0.0000
-p5-c2-p5   58.010     121.850	SOURCE3            1
-s4-c2-s4   99.130     120.320	SOURCE3            1
-s4-c2-s6   99.290     119.950	SOURCE3            1
-s6-c2-s6   99.280     119.970	SOURCE3            1
-sh-c2-sh  102.460     110.480	SOURCE3            1	0.0000
-sh-c2-ss  100.350     117.820	SOURCE3            1
-s -c2-s   100.060     121.670	SOURCE3            1
-ss-c2-ss  100.540     120.240	SOURCE3            1	0.0000
-br-c3-br   67.460     109.030	SOURCE4            6	0.5435
-br-c3-c1   62.770     111.800	SOURCE2            3	0.2160
-br-c3-c3   63.030     109.250	SOURCE3           10	0.5685
-br-c3-c    62.920     110.370	SOURCE4           13	2.4747
-br-c3-h1   43.120     103.040	SOURCE3            5	0.3092
-br-c3-h2   42.340     107.100	SOURCE4            7	0.2378
-br-c3-hc   42.400     106.500	SOURCE3            1
-c1-c3-c1   66.500     109.000	SOURCE2            1	0.0000
-c1-c3-c2   65.000     111.110	SOURCE4           12	0.7366
-c1-c3-c3   64.290     111.420	SOURCE4          197	1.2106
-c1-c3-ca   64.930     110.950	SOURCE4           28	1.1203
-c1-c3-cc   64.290     114.290	SOURCE4            8	0.1535
-c1-c3-cd   64.360     114.060	SOURCE4            5	0.0462
-c1-c3-cl   62.890     110.630	SOURCE2            3	1.2257
-c1-c3-h1   48.350     109.290	SOURCE4          133	0.5701
-c1-c3-hc   48.250     109.750	SOURCE3           12	0.8436
-c1-c3-hx   47.760     112.050	SOURCE4           17	0.2587
-c1-c3-n3   67.030     112.590	SOURCE4           28	0.9555
-c1-c3-n4   66.530     112.040	SOURCE4           11	0.5701
-c1-c3-n    67.410     112.080	SOURCE4           18	0.9568
-c1-c3-nh   67.250     112.790	SOURCE4            8	0.9453
-c1-c3-oh   69.490     109.140	SOURCE4           39	0.6500
-c1-c3-os   69.270     108.880	SOURCE4           31	0.9597
-c2-c3-c2   63.930     112.080	SOURCE4          153	0.7742
-c2-c3-c3   63.530     111.440	SOURCE4         2891	1.7167
-c2-c3-ca   63.710     112.450	SOURCE4          141	1.6755
-c2-c3-cc   64.000     112.490	SOURCE4           15	1.7250
-c2-c3-cd   64.460     110.890	SOURCE4           17	2.1339
-c2-c3-ce   64.080     111.750	SOURCE4           28	1.5646
-c2-c3-cf   63.960     112.190	SOURCE4           10	2.4554
-c2-c3-cl   62.050     112.070	SOURCE4            6	0.9936
-c2-c3-cx   63.650     112.620	SOURCE4           17	1.3287
-c2-c3-cy   66.760     101.330	SOURCE4           58	0.9262
-c2-c3-f    66.520     110.960	SOURCE4           25	0.2829
-c2-c3-h1   47.030     110.460	SOURCE3           17	1.1525
-c2-c3-h2   46.840     111.190	SOURCE4           17	0.8311
-c2-c3-hc   47.030     110.490	SOURCE3          159	0.7479
-c2-c3-hx   46.830     111.450	SOURCE4           20	0.9004
-c2-c3-n2   67.090     108.990	SOURCE4           10	1.2025
-c2-c3-n3   66.470     111.520	SOURCE4          158	1.4012
-c2-c3-n    66.730     111.380	SOURCE4           67	1.7559
-c2-c3-na   66.240     113.300	SOURCE4           27	1.2945
-c2-c3-nh   67.100     110.270	SOURCE4           56	1.8018
-c2-c3-oh   68.180     110.210	SOURCE4          220	1.4197
-c2-c3-os   68.450     108.480	SOURCE4          204	1.6082
-c2-c3-s4   79.190     109.730	SOURCE4            6	0.1722
-c2-c3-ss   80.520     104.970	SOURCE3            2	2.2248
-c3-c3-c3   63.210     110.630	SOURCE3          507	2.7845
-c3-c3-ca   63.250     112.090	SOURCE4         3859	1.5523
-c3-c3-cc   63.570     111.920	SOURCE4          695	1.6368
-c3-c3-cd   64.690     108.100	SOURCE3            5	same_as_c3-c3-cc
-c3-c3-ce   63.650     111.220	SOURCE4          395	1.7751
-c3-c3-cf   63.900     110.370	SOURCE4           95	1.5467
-c3-c3-cl   62.200     110.330	SOURCE3           20	1.1495
-c3-c3-cx   63.300     111.820	SOURCE4          179	2.4814
-c3-c3-cy   63.630     109.620	SOURCE3            5	2.0747
-c3-c3-f    66.220     109.410	SOURCE3           18	1.1878
-c3-c3-h1   46.360     110.070	SOURCE3          457	1.1542
-c3-c3-h2   46.020     111.590	SOURCE3            8	1.1217
-c3-c3-hc   46.370     110.050	SOURCE3         2092	0.6991
-c3-c3-hx   46.020     111.740	SOURCE3           15	1.2365
-c3-c3-i    58.480     110.960	SOURCE3            2	0.0000
-c3-c3-n1   66.640     108.860	SOURCE4            9	0.8093
-c3-c3-n2   66.400     109.160	SOURCE3            8	1.4079
-c3-c3-n3   66.180     110.380	SOURCE3           69	2.9054
-c3-c3-n4   64.450     114.320	SOURCE4          567	2.4412
-c3-c3-n    65.850     112.130	SOURCE3           31	2.0700
-c3-c3-na   65.730     112.810	SOURCE4          595	1.5050
-c3-c3-nh   66.390     110.450	SOURCE4         1514	1.3881
-c3-c3-no   65.210     109.270	SOURCE4           25	1.1817
-c3-c3-o    68.590     112.970	SOURCE4           14	1.0277
-c3-c3-oh   67.720     109.430	SOURCE3           48	1.5023
-c3-c3-os   67.780     108.420	SOURCE3          122	1.6759
-c3-c3-p3   60.410     113.190	SOURCE4           15	0.2974
-c3-c3-p5   61.390     112.320	SOURCE4          106	1.1753
-c3-c3-s4   78.670     110.070	SOURCE4           38	0.8510
-c3-c3-s6   79.700     110.000	SOURCE4          152	1.4278
-c3-c3-sh   77.180     113.020	SOURCE4           80	1.3442
-c3-c3-ss   77.330     112.690	SOURCE3           24	2.1842
-c3-c3-sy   79.490     109.910	SOURCE4           22	0.9248
-ca-c3-ca   63.660     112.260	SOURCE4          385	1.7047
-ca-c3-cc   63.760     112.940	SOURCE4           61	1.2579
-ca-c3-cd   65.180     108.080	SOURCE3            8	same_as_ca-c3-cc
-ca-c3-ce   63.810     112.330	SOURCE4           51	1.1929
-ca-c3-cl   62.200     111.310	SOURCE4           16	0.8077
-ca-c3-cx   63.690     112.100	SOURCE4            5	2.1117
-ca-c3-f    66.140     111.760	SOURCE4          449	0.3492
-ca-c3-h1   46.780     110.950	SOURCE3           12	1.1170
-ca-c3-h2   47.030     109.660	SOURCE4           29	1.2184
-ca-c3-hc   46.960     110.150	SOURCE3           47	1.2602
-ca-c3-hx   46.690     111.440	SOURCE4           33	0.4691
-ca-c3-n2   65.920     112.490	SOURCE4           22	1.1043
-ca-c3-n3   66.180     112.130	SOURCE4          387	1.2309
-ca-c3-n4   64.870     114.540	SOURCE4           22	2.3986
-ca-c3-n    66.290     112.430	SOURCE4          201	1.5133
-ca-c3-na   66.270     112.810	SOURCE4          104	1.5807
-ca-c3-nc   68.200     106.510	SOURCE3            1	0.0000
-ca-c3-nd   68.200     106.510	SOURCE3            1	same_as_ca-c3-nc
-ca-c3-nh   66.640     111.410	SOURCE4          147	1.0074
-ca-c3-oh   67.940     110.550	SOURCE4          348	1.2310
-ca-c3-os   68.190     108.890	SOURCE4          411	1.0102
-ca-c3-p5   61.350     113.410	SOURCE4           19	1.4444
-ca-c3-s6   79.570     111.360	SOURCE4           15	1.4775
-ca-c3-ss   78.350     110.660	SOURCE4           78	1.4797
-ca-c3-sx   78.680     110.800	SOURCE4           16	0.5396
-c -c3-c1   64.560     112.640	SOURCE4           11	1.0678
-c -c3-c2   64.140     111.320	SOURCE4           92	1.8522
-c -c3-c3   63.790     110.530	SOURCE3           62	1.9636
-c -c3-c    64.060     111.610	SOURCE4          151	2.1872
-c -c3-ca   64.130     110.990	SOURCE4          481	1.7257
-c -c3-cc   63.940     112.690	SOURCE4           61	1.4162
-cc-c3-cc   63.640     114.440	SOURCE4            9	0.7894
-cc-c3-cd   67.300     102.350	SOURCE3            1	0.0000
-cc-c3-cx   63.850     112.550	SOURCE4            5	1.4317
-c -c3-cd   63.810     113.170	SOURCE4           43	1.3583
-c -c3-ce   64.020     111.980	SOURCE4           16	2.1388
-cc-c3-f    66.730     111.130	SOURCE4           60	0.4791
-cc-c3-h1   47.030     111.620	SOURCE3           20	1.0215
-cc-c3-hc   47.200     110.860	SOURCE3           85	1.0276
-cc-c3-hx   47.170     111.020	SOURCE4            9	0.7503
-c -c3-cl   62.300     111.160	SOURCE4           41	1.2257
-cc-c3-n2   66.850     110.470	SOURCE4           11	0.5153
-cc-c3-n3   66.670     111.570	SOURCE4           66	1.2287
-cc-c3-n4   64.880     115.580	SOURCE4            6	1.1723
-cc-c3-n    66.740     112.050	SOURCE4           23	1.5593
-cc-c3-na   66.430     113.390	SOURCE4            8	0.8010
-cc-c3-nc   68.370     107.040	SOURCE3            2	0.0000
-cc-c3-nh   66.500     113.020	SOURCE4           14	1.6083
-cc-c3-oh   68.010     111.510	SOURCE4           61	1.4663
-cc-c3-os   68.570     108.820	SOURCE4           84	1.2451
-cc-c3-p5   60.750     116.230	SOURCE4            6	0.7766
-cc-c3-sh   77.340     114.020	SOURCE3            1	same_as_cd-c3-sh
-cc-c3-ss   78.390     111.090	SOURCE4           35	0.8623
-c -c3-cx   64.080     111.090	SOURCE4            9	1.2357
-cd-c3-cd   65.520     107.990	SOURCE3           10	5.1937
-cd-c3-f    66.530     111.800	SOURCE4            9	0.4528
-cd-c3-h1   47.030     111.620	SOURCE3           20	1.0215
-cd-c3-hc   47.200     110.860	SOURCE3           85	1.0276
-cd-c3-n3   66.960     110.590	SOURCE4           45	1.4707
-cd-c3-n    67.110     110.830	SOURCE4            9	1.3462
-cd-c3-nd   68.370     107.040	SOURCE3            2	same_as_cc-c3-nc
-cd-c3-nh   67.060     111.110	SOURCE4            7	2.0959
-cd-c3-oh   68.280     110.640	SOURCE4           55	1.5008
-cd-c3-os   67.810     111.280	SOURCE3            7	same_as_cc-c3-os
-cd-c3-sh   77.340     114.020	SOURCE3            1	0.0000
-cd-c3-ss   78.450     110.910	SOURCE4            8	0.8705
-ce-c3-ce   64.240     111.440	SOURCE4           18	0.3695
-ce-c3-cy   66.340     102.820	SOURCE4            6	0.1191
-ce-c3-h1   47.280     109.650	SOURCE4           98	0.9337
-ce-c3-hc   47.000     110.980	SOURCE3           27	0.1559
-ce-c3-n3   66.430     111.900	SOURCE4           20	0.5035
-ce-c3-n    67.090     110.410	SOURCE4            6	1.1405
-ce-c3-oh   68.000     111.050	SOURCE4           17	1.5159
-ce-c3-os   68.640     108.100	SOURCE4           16	1.9583
-ce-c3-ss   78.300     111.100	SOURCE4            7	2.0156
-c -c3-f    66.820     109.980	SOURCE4           38	0.9895
-cf-c3-cy   66.330     102.850	SOURCE4           49	0.2818
-cf-c3-h1   47.350     109.340	SOURCE4           21	0.7788
-cf-c3-hc   47.000     110.980	SOURCE3           27	same_as_ce-c3-hc
-cf-c3-n3   66.510     111.640	SOURCE4            8	1.1575
-c -c3-h1   47.630     107.660	SOURCE3           66	1.4015
-c -c3-h2   47.160     109.690	SOURCE4           38	1.0614
-c -c3-hc   47.200     109.680	SOURCE3          614	0.6426
-c -c3-hx   47.230     109.540	SOURCE4           47	0.6627
-cl-c3-cl   62.700     111.030	SOURCE2            6	1.1324
-cl-c3-f    63.600     109.020	SOURCE4           15	0.3609
-cl-c3-h1   43.710     105.930	SOURCE3           19	1.1883
-cl-c3-h2   43.490     107.140	SOURCE4           50	0.5973
-cl-c3-hc   43.360     107.650	SOURCE2            2	2.2500
-cl-c3-os   64.920     111.400	SOURCE4            8	0.8275
-cl-c3-ss   78.390     112.940	SOURCE4           10	1.4625
-c -c3-n2   66.920     109.550	SOURCE4           55	1.4579
-c -c3-n3   66.590     111.140	SOURCE4          629	1.6673
-c -c3-n4   65.070     114.210	SOURCE4           27	1.5388
-c -c3-n    66.670     111.560	SOURCE3           28	1.7981
-c -c3-na   66.810     111.370	SOURCE4           31	1.6229
-c -c3-nh   67.360     109.430	SOURCE4           42	1.7022
-c -c3-oh   68.650     108.700	SOURCE4          299	1.3415
-c -c3-os   68.030     109.820	SOURCE3           10	2.0612
-c -c3-p5   62.230     110.410	SOURCE4           15	2.2683
-c -c3-s6   80.060     110.220	SOURCE4            5	2.0076
-c -c3-sh   79.050     108.820	SOURCE4           12	0.8354
-c -c3-ss   78.090     111.580	SOURCE3            5	1.9506
-cx-c3-cx   63.530     112.580	SOURCE4            7	1.2211
-cx-c3-h1   47.040     109.640	SOURCE4          175	0.8822
-cx-c3-hc   46.920     110.200	SOURCE4          356	0.8798
-cx-c3-hx   46.380     112.810	SOURCE4           12	0.0977
-cx-c3-n3   65.830     113.220	SOURCE4           33	1.3978
-cx-c3-n4   68.880     101.510	SOURCE4           12	0.0760
-cx-c3-n    66.220     112.590	SOURCE4           22	0.8034
-cx-c3-oh   68.100     109.970	SOURCE4           25	1.3176
-cx-c3-os   68.400     108.160	SOURCE4           26	1.0162
-cy-c3-h1   47.000     107.880	SOURCE4          162	0.9624
-cy-c3-hc   46.510     110.170	SOURCE3           16	0.5693
-cy-c3-n3   65.630     112.720	SOURCE4            7	1.0639
-cy-c3-oh   67.220     111.560	SOURCE4          138	0.5051
-cy-c3-os   68.450     106.790	SOURCE4            5	1.0955
-f -c3-f    71.260     107.160	SOURCE2           10	1.1324
-f -c3-h1   51.570     107.850	SOURCE3           14	0.9537
-f -c3-h2   51.360     108.410	SOURCE3            6	0.5081
-f -c3-h3   51.050     110.010	SOURCE4           19	0.6811
-f -c3-hc   51.330     108.920	SOURCE2            5	3.0534
-f -c3-n2   69.230     110.400	SOURCE2            3	2.6470
-f -c3-os   70.660     110.610	SOURCE4           45	1.1755
-f -c3-p5   63.700     107.250	SOURCE4           11	1.1735
-f -c3-s6   81.220     109.670	SOURCE4           24	0.4116
-f -c3-ss   78.640     111.890	SOURCE4           11	0.9479
-h1-c3-h1   39.180     109.550	SOURCE3         1888	1.1205
-h1-c3-n1   49.990     107.310	HF/6-31G*          1
-h1-c3-n2   49.260     109.610	SOURCE3           63	1.0452
-h1-c3-n3   49.390     109.920	SOURCE3          313	1.1810
-h1-c3-n    49.820     109.320	SOURCE3           91	1.0325
-h1-c3-na   49.900     109.450	SOURCE3           53	0.9555
-h1-c3-nc   50.110     108.570	SOURCE3            6	0.0764
-h1-c3-nd   50.110     108.570	SOURCE3            6	same_as_h1-c3-nc
-h1-c3-nh   49.730     109.960	SOURCE3           70	0.7000
-h1-c3-no   48.660     105.150	SOURCE4           16	0.4950
-h1-c3-o    52.530     117.190	SOURCE3            6	0.0003
-h1-c3-oh   50.970     109.880	SOURCE3           63	1.3172
-h1-c3-os   50.840     108.820	SOURCE3          541	0.8042
-h1-c3-p5   42.870     107.990	SOURCE4           72	1.1862
-h1-c3-s4   54.280     108.660	SOURCE3          201	0.3834
-h1-c3-s    52.120     112.600	SOURCE3            6	0.0026
-h1-c3-s6   55.510     108.110	SOURCE3          160	0.5518
-h1-c3-sh   53.660     109.210	SOURCE3           22	1.2028
-h1-c3-ss   53.660     109.340	SOURCE3          356	0.6573
-h1-c3-sx   54.210     108.690	SOURCE3           90	0.2749
-h1-c3-sy   55.250     108.090	SOURCE3           93	0.2556
-h2-c3-h2   39.000     109.190	SOURCE3           29	3.1352
-h2-c3-i    38.690     104.990	SOURCE3            2	0.0000
-h2-c3-n2   49.080     110.220	SOURCE3            6	0.2133
-h2-c3-n3   49.370     109.800	SOURCE4          189	1.2893
-h2-c3-n    50.220     107.380	SOURCE4          258	1.3140
-h2-c3-na   50.270     107.660	SOURCE3            6	1.4096
-h2-c3-nc   49.850     109.470	SOURCE3           10	0.3133
-h2-c3-nd   49.850     109.470	SOURCE3           10	same_as_h2-c3-nc
-h2-c3-nh   49.600     110.330	SOURCE4          102	1.0596
-h2-c3-no   47.830     108.690	SOURCE3            4	0.0000
-h2-c3-o    54.380     108.970	SOURCE3            4	0.0000
-h2-c3-oh   51.290     108.300	SOURCE3            6	0.5715
-h2-c3-os   50.840     108.580	SOURCE3           44	1.2773
-h2-c3-s4   54.330     108.580	SOURCE3            8	0.2408
-h2-c3-s    53.560     106.750	SOURCE3            4	0.0000
-h2-c3-s6   55.940     106.540	SOURCE4           27	0.9934
-h2-c3-sh   54.020     107.870	SOURCE3            6	0.4376
-h2-c3-ss   53.590     109.750	SOURCE3           10	0.3442
-h3-c3-n3   49.730     108.390	SOURCE4           12	1.7932
-h3-c3-nc   49.910     109.370	SOURCE3            1	0.0000
-h3-c3-nd   49.910     109.370	SOURCE3            1	same_as_h3-c3-nc
-h3-c3-nh   49.530     110.780	SOURCE4            5	1.5993
-h3-c3-os   50.090     112.030	SOURCE4           17	1.0957
-h3-c3-ss   53.680     109.270	SOURCE4            8	0.8367
-hc-c3-hc   39.430     108.350	SOURCE3         2380	0.9006
-hc-c3-i    38.620     104.990	SOURCE3            1
-hc-c3-n2   49.290     109.500	SOURCE3            1
-hc-c3-n3   49.420     109.800	SOURCE2            5	2.0070
-hc-c3-n4   49.010     107.900	SOURCE3            1
-hc-c3-n    49.780     109.500	SOURCE3            1
-hc-c3-na   49.900     109.500	SOURCE3            1
-hc-c3-nh   49.380     111.540	SOURCE3            1
-hc-c3-no   48.190     107.200	SOURCE2            1	0.0000
-hc-c3-oh   51.070     109.500	SOURCE3            1
-hc-c3-os   50.870     108.700	SOURCE2           13	2.3739
-hc-c3-p2   41.380     110.180	SOURCE3           25	0.4057
-hc-c3-p3   41.660     110.140	SOURCE3          325	0.5126
-hc-c3-p4   42.040     109.590	SOURCE3           87	0.3196
-hc-c3-p5   42.540     109.640	SOURCE3           69	0.8112
-hc-c3-px   42.240     109.740	SOURCE3           84	0.3474
-hc-c3-py   42.560     109.540	SOURCE3           39	0.1999
-hc-c3-s4   54.570     107.500	SOURCE2            1	0.0000
-hc-c3-s6   55.480     108.200	SOURCE3            1
-hc-c3-sh   53.990     107.870	SOURCE2            3	2.0981
-hc-c3-ss   53.800     108.760	SOURCE2            3	1.6891
-hx-c3-hx   39.040     110.740	SOURCE3          137	0.5531
-hx-c3-n4   49.020     107.910	SOURCE3          148	0.5899
-i -c3-i    61.980     113.120	SOURCE3            1	0.0000
-n1-c3-n1   71.090     105.070	HF/6-31G*          1
-n2-c3-n2   69.890     107.700	SOURCE3            1	0.0000
-n2-c3-nh   69.260     111.060	SOURCE4            5	0.7868
-n2-c3-oh   70.150     111.820	SOURCE4           10	0.3451
-n2-c3-os   70.040     111.230	SOURCE4            6	1.0463
-n3-c3-n3   69.610     109.590	SOURCE4           27	1.8125
-n3-c3-nc   68.790     113.290	SOURCE3            1	0.0000
-n3-c3-nd   68.790     113.290	SOURCE3            1	same_as_n3-c3-nc
-n3-c3-nh   69.740     110.080	SOURCE4           21	1.0686
-n3-c3-oh   70.710     110.630	SOURCE4           20	1.0177
-n3-c3-os   71.150     108.330	SOURCE4           17	1.9545
-n3-c3-p5   64.440     109.510	SOURCE4           10	1.5002
-n3-c3-ss   81.950     107.730	SOURCE4           18	1.7621
-n4-c3-n4   67.130     113.320	SOURCE3            1	0.0000
-na-c3-na   69.060     113.490	SOURCE3            1	0.0000
-na-c3-os   71.270     109.060	SOURCE4          170	0.5450
-nc-c3-nc   69.960     110.610	SOURCE3            1	0.0000
-nc-c3-nh   69.340     112.430	SOURCE3            1	0.0000
-nc-c3-os   69.280     115.410	SOURCE3            3	1.0288
-nd-c3-nd   69.960     110.610	SOURCE3            1	same_as_nc-c3-nc
-nd-c3-nh   69.340     112.430	SOURCE3            1	same_as_nc-c3-nh
-nd-c3-os   69.280     115.410	SOURCE3            3	same_as_nc-c3-os
-nh-c3-nh   71.410     105.870	SOURCE3            1	0.0000
-nh-c3-oh   70.470     112.360	SOURCE4           12	0.7775
-nh-c3-os   71.260     108.930	SOURCE4           17	1.3775
-nh-c3-p5   63.700     112.500	SOURCE4            5	1.7371
-nh-c3-ss   81.670     108.880	SOURCE4            8	2.1521
-n -c3-n2   68.820     112.340	SOURCE4            5	1.1443
-n -c3-n3   69.390     111.030	SOURCE4           15	1.8216
-n -c3-n    68.780     113.810	SOURCE3            1	0.0000
-n -c3-nh   70.540     108.340	SOURCE4           11	2.1727
-n -c3-oh   70.360     112.540	SOURCE4           31	1.1295
-no-c3-no   68.370     104.470	SOURCE4            5	0.9726
-n -c3-os   71.140     109.160	SOURCE4          153	0.8778
-n -c3-p5   64.380     110.050	SOURCE4            5	1.2965
-oh-c3-oh   72.710     109.230	SOURCE4            8	1.4978
-oh-c3-os   72.380     109.210	SOURCE4           85	1.1964
-oh-c3-p5   65.440     108.860	SOURCE4           33	1.2025
-oh-c3-sh   80.110     115.460	SOURCE3            1	0.0000
-o -c3-o    74.430     122.300	SOURCE3            1	0.0000
-os-c3-os   71.720     110.240	SOURCE3           17	2.1340
-os-c3-p5   65.470     108.360	SOURCE4           22	2.1937
-os-c3-ss   82.720     107.980	SOURCE4           20	1.7464
-p2-c3-p2   61.280     110.480	SOURCE3            1	0.0000
-p3-c3-p3   61.730     110.160	SOURCE3            1	0.0000
-p5-c3-p5   62.800     110.130	SOURCE4           33	2.4116
-p5-c3-ss   78.880     111.300	SOURCE4            5	2.0560
-s4-c3-s4   99.950     112.290	SOURCE3            2	1.2724
-s4-c3-s6  100.300     113.520	SOURCE3            1
-s6-c3-s6  102.050     111.750	SOURCE3            1	0.0000
-sh-c3-sh   97.420     116.260	SOURCE3            1	0.0000
-sh-c3-ss   99.850     110.730	SOURCE3            1
-s -c3-s    93.400     123.350	SOURCE3            1	0.0000
-ss-c3-ss   99.950     110.570	SOURCE4           15	1.4311
-br-ca-br   67.310     117.600	SOURCE3            1
-br-ca-ca   63.480     118.130	SOURCE3            8	0.6041
-c1-ca-c1   64.700     120.000	SOURCE3            1
-c1-ca-ca   65.860     120.000	SOURCE3            1
-c2-ca-c2   62.950     120.000	SOURCE3            1
-c2-ca-ca   64.690     120.600	SOURCE3            1
-c3-ca-c2   62.240     120.000	SOURCE3            1
-c3-ca-c3   62.410     116.800	SOURCE3            1
-c3-ca-ca   63.840     120.630	SOURCE3           60	0.7175
-c3-ca-cp   63.700     120.630	SOURCE3           60	0.7175
-c3-ca-cq   63.590     120.630	SOURCE3           60	0.7175
-c3-ca-na   66.590     118.780	SOURCE4           59	1.1184
-c3-ca-nb   67.330     116.660	SOURCE4          408	0.9380
-ca-ca-ca   67.180     119.970	SOURCE3         1969	0.3480
-ca-ca-cc   65.990     120.100	SOURCE3          103	0.3451
-ca-ca-cd   65.990     120.100	SOURCE3          103	0.3451
-ca-ca-ce   64.880     120.660	SOURCE3           14	0.1564
-ca-ca-cf   64.880     120.660	SOURCE3           14	same_as_ca-ca-ce
-ca-ca-cg   65.900     120.050	SOURCE3            6	0.2397
-ca-ca-ch   65.900     120.050	SOURCE3            6	same_as_ca-ca-cg
-ca-ca-cl   62.920     119.400	SOURCE4         2459	0.5283
-ca-ca-cp   67.240     119.070	SOURCE3           14	2.3077
-ca-ca-cq   67.090     119.070	SOURCE3           14	2.3077
-ca-ca-cx   64.480     120.830	SOURCE4           71	1.3062
-ca-ca-cy   63.770     120.860	SOURCE4           17	2.0287
-ca-ca-f    67.510     118.950	SOURCE4          967	0.3369
-ca-ca-h4   48.240     121.090	SOURCE3           57	1.4696
-ca-ca-ha   48.460     120.010	SOURCE3         2980	0.2511
-ca-ca-i    58.590     118.470	SOURCE3           10	0.6181
-ca-ca-n1   68.920     118.500	HF/6-31G*          1
-ca-ca-n2   70.950     119.570	SOURCE3            1
-ca-ca-n4   67.280     118.410	SOURCE3            6	0.1691
-ca-ca-n    67.970     119.890	SOURCE3           18	0.2095
-ca-ca-na   70.210     118.340	SOURCE3           54	3.6168
-ca-ca-nb   69.160     122.630	SOURCE3           83	1.1249
-ca-ca-nc   70.140     119.720	SOURCE3           22	3.3994
-ca-ca-nd   70.140     119.720	SOURCE3           22	3.3994
-ca-ca-ne   67.740     119.880	SOURCE3           24	0.3637
-ca-ca-nf   67.740     119.880	SOURCE3           24	0.3637
-ca-ca-nh   69.340     120.130	SOURCE3          193	0.6341
-ca-ca-no   66.880     119.540	SOURCE3           10	1.3187
-ca-ca-o    71.850     123.290	SOURCE4           11	1.2526
-ca-ca-oh   69.850     119.940	SOURCE3           14	0.1627
-ca-ca-os   69.790     119.200	SOURCE3           52	0.5240
-ca-ca-p2   61.520     114.360	SOURCE3            1
-ca-ca-p3   60.320     120.730	SOURCE3            6	0.1273
-ca-ca-p4   60.930     120.300	SOURCE3            1
-ca-ca-p5   61.240     120.280	SOURCE4            5	0.0177
-ca-ca-pe   60.250     120.450	SOURCE3           20	0.2719
-ca-ca-pf   60.250     120.450	SOURCE3           20	0.2719
-ca-ca-px   60.340     120.530	SOURCE3           10	0.4509
-ca-ca-py   61.180     119.980	SOURCE3            6	0.0670
-ca-ca-s4   78.120     119.150	SOURCE3            1
-ca-ca-s6   78.690     120.540	SOURCE4           36	1.2154
-ca-ca-s    78.750     122.550	SOURCE3            4	0.0000
-ca-ca-sh   77.610     121.780	SOURCE4           17	1.2849
-ca-ca-ss   78.500     119.930	SOURCE3           16	0.3901
-ca-ca-sx   76.800     119.180	SOURCE3            6	0.0434
-ca-ca-sy   78.020     119.890	SOURCE3           24	1.8813
-c -ca-c3   62.610     118.060	SOURCE3            1
-c -ca-c    62.650     120.000	SOURCE3            1
-c -ca-ca   64.640     120.140	SOURCE3           40	0.4788
-cc-ca-cp   64.690     124.300	SOURCE4           10	0.6423
-cc-ca-nb   69.060     118.450	SOURCE4           35	1.6594
-cd-ca-nb   69.340     117.500	SOURCE4           29	1.8623
-ce-ca-na   67.440     119.850	SOURCE4            9	0.7001
-ce-ca-nb   68.300     117.380	SOURCE4           32	0.6890
-cf-ca-nb   68.080     118.140	SOURCE4           12	1.1775
-cg-ca-cp   65.330     121.530	SOURCE4           12	0.1831
-c -ca-ha   46.510     115.900	SOURCE3            1
-cl-ca-cl   62.630     118.720	SOURCE3            1
-cl-ca-cp   62.600     120.310	SOURCE4           18	0.5607
-cl-ca-nb   65.810     116.150	SOURCE4           50	0.6047
-c -ca-nb   67.710     117.940	SOURCE4           91	1.0536
-c -ca-nc   64.400     130.800	SOURCE3            1
-c -ca-nd   64.400     130.800	SOURCE3            1	same_as_c-ca-nc
-cp-ca-f    67.180     119.390	SOURCE4           16	0.1724
-cp-ca-h4   48.230     120.030	SOURCE4           27	0.4431
-cp-ca-ha   48.030     121.080	SOURCE3           12	1.7484
-cp-ca-na   73.000     108.790	SOURCE4          165	0.5166
-cp-ca-nb   68.640     123.720	SOURCE4           50	0.8176
-cp-ca-nh   68.740     121.520	SOURCE4           11	0.5438
-cp-ca-oh   69.340     120.960	SOURCE4           12	1.1400
-cp-ca-ss   80.870     112.750	SOURCE4            8	0.6216
-cp-ca-sy   80.930     111.180	SOURCE3            2	0.0000
-cq-ca-ha   47.860     121.080	SOURCE3           12	1.7484
-cq-ca-sy   80.860     111.180	SOURCE3            2	0.0000
-f -ca-f    68.050     117.500	SOURCE3            1
-f -ca-nb   71.690     114.580	SOURCE4           19	0.2987
-h4-ca-n    49.480     116.020	SOURCE3            1
-h4-ca-na   51.880     114.650	SOURCE3            5	1.5484
-h4-ca-nb   51.820     115.940	SOURCE3           52	0.7370
-h4-ca-nc   51.460     118.360	SOURCE3            1
-h4-ca-nd   51.460     118.360	SOURCE3            1	same_as_h4-ca-nc
-h4-ca-os   52.300     111.150	SOURCE3            1
-h4-ca-ss   53.660     116.190	SOURCE3            1
-h5-ca-nb   51.760     116.350	SOURCE3           30	0.5545
-h5-ca-nc   50.700     122.110	SOURCE3            1
-h5-ca-nd   50.700     122.110	SOURCE3            1	same_as_h5-ca-nc
-ha-ca-n2   52.970     116.000	SOURCE2            1	0.0000
-ha-ca-p2   39.570     122.560	SOURCE3            1
-i -ca-i    62.290     119.280	SOURCE3            1
-n1-ca-n1   70.730     117.030	HF/6-31G*          1
-n2-ca-n2   75.050     120.000	SOURCE3            1
-n2-ca-na   73.800     119.600	SOURCE3            1
-n4-ca-n4   67.650     116.820	SOURCE3            1
-na-ca-na   76.480     107.650	SOURCE4            5	0.8751
-na-ca-nb   70.600     127.070	SOURCE4          237	1.9392
-na-ca-nh   72.480     118.620	SOURCE4           29	0.9759
-nb-ca-nb   70.780     127.190	SOURCE4          585	1.1793
-nb-ca-nc   70.900     127.320	SOURCE4            8	0.8052
-nb-ca-nd   71.250     126.080	SOURCE4           14	0.9814
-nb-ca-nh   73.200     116.950	SOURCE4          765	0.8040
-nb-ca-oh   73.570     117.300	SOURCE4           64	0.9290
-nb-ca-os   72.540     119.660	SOURCE4           76	0.6493
-nb-ca-sh   81.390     117.590	SOURCE4           15	1.4616
-nb-ca-ss   81.120     119.300	SOURCE4           41	1.3420
-nc-ca-nc   70.670     128.740	SOURCE3            1
-nc-ca-nh   72.770     118.860	SOURCE3            1
-nd-ca-nd   70.670     128.740	SOURCE3            1	same_as_nc-ca-nc
-nd-ca-nh   72.770     118.860	SOURCE3            1	same_as_nc-ca-nh
-nh-ca-nh   71.400     120.980	SOURCE3            1
-n -ca-nc   69.660     123.860	SOURCE3            1
-n -ca-nd   69.660     123.860	SOURCE3            1	same_as_n-ca-nc
-n -ca-nh   71.290     116.160	SOURCE3            1
-no-ca-no   67.420     117.140	SOURCE3            1
-oh-ca-oh   72.630     120.000	SOURCE3            1
-o -ca-o    78.210     126.820	SOURCE3            1
-os-ca-os   74.010     113.730	SOURCE3            1
-p2-ca-p2   58.980     121.200	SOURCE3            1
-p3-ca-p3   59.440     121.460	SOURCE3            1
-p5-ca-p5   60.760     120.000	SOURCE3            1
-s4-ca-s4  104.060     105.810	SOURCE3            1
-s6-ca-s6  105.770     105.810	SOURCE3            1
-sh-ca-sh   98.150     120.240	SOURCE3            1
-s -ca-s    98.380     125.140	SOURCE3            1
-ss-ca-ss  100.760     115.150	SOURCE3            1
-br-c -br   66.910     113.100	SOURCE3            1
-br-c -c3   63.340     110.740	SOURCE3            1	0.0000
-br-c -o    63.190     121.460	SOURCE3            5	1.6264
-c1-c -c1   65.090     115.320	SOURCE3            1
-c1-c -o    69.920     122.340	SOURCE3            1
-c2-c -c2   67.170     116.780	SOURCE3            1
-c2-c -ha   48.650     115.950	SOURCE3            1
-c2-c -o    72.770     119.120	SOURCE3            2	0.0000
-c2-c -s    81.850     119.160	SOURCE3            2	0.0000
-c3-c -c3   62.820     116.050	SOURCE3           11	1.0986
-c3-c -ca   62.590     118.540	SOURCE4          240	1.3614
-c3-c -cc   63.240     118.000	SOURCE4           21	0.9834
-c3-c -cd   63.500     117.020	SOURCE4           25	1.4755
-c3-c -ce   63.470     116.250	SOURCE4          188	1.1613
-c3-c -cf   63.300     116.860	SOURCE4           45	1.5859
-c3-c -cg   64.260     115.000	SOURCE2            1	0.0000
-c3-c -ch   64.260     115.000	SOURCE2            1	same_as_c3-c-cg
-c3-c -cl   62.560     111.990	SOURCE3            2	0.0125
-c3-c -f    66.930     110.700	SOURCE2            1	0.0000
-c3-c -h4   46.110     114.400	SOURCE4           57	0.4032
-c3-c -ha   46.010     115.220	SOURCE3           15	0.3181
-c3-c -i    56.870     112.940	SOURCE3            1	0.0000
-c3-c -n2   66.620     114.530	SOURCE3            1
-c3-c -n4   64.610     112.260	SOURCE3            2	0.0000
-c3-c -n    67.860     115.150	SOURCE3          153	2.7443
-c3-c -ne   68.090     111.390	SOURCE4           11	2.1430
-c3-c -nf   67.430     113.380	SOURCE3            1	same_as_c3-c-ne
-c3-c -o    68.030     123.110	SOURCE3          267	3.0977
-c3-c -oh   69.840     112.200	SOURCE3           14	1.8324
-c3-c -os   69.260     111.960	SOURCE3           15	2.3072
-c3-c -p3   58.900     116.420	SOURCE3            3	0.1291
-c3-c -p5   58.320     118.900	SOURCE3            1
-c3-c -pe   58.620     114.850	SOURCE3            1	0.0000
-c3-c -pf   58.620     114.850	SOURCE3            1	same_as_c3-c-pe
-c3-c -px   58.600     115.600	SOURCE3            1	0.0000
-c3-c -py   58.850     118.160	SOURCE3            3	1.0735
-c3-c -s4   75.480     114.790	SOURCE3            1
-c3-c -s6   75.500     114.720	SOURCE3            1
-c3-c -s    78.510     123.730	SOURCE3            9	1.4528
-c3-c -sh   78.430     114.210	SOURCE3            3	2.3916
-c3-c -ss   78.990     114.320	SOURCE3            5	2.7478
-c3-c -sx   75.280     113.970	SOURCE3            3	0.0610
-c3-c -sy   75.800     114.280	SOURCE3            3	0.7341
-ca-c -ca   63.030     118.580	SOURCE4          144	2.1146
-ca-c -cc   64.370     115.570	SOURCE4          175	1.7981
-ca-c -cd   63.940     117.130	SOURCE4           82	1.7238
-ca-c -ce   63.290     118.610	SOURCE4           30	1.3375
-ca-c -cf   62.800     120.470	SOURCE4            6	1.3008
-ca-c -h4   46.520     115.140	SOURCE4           30	0.7320
-ca-c -ha   46.800     114.120	SOURCE3            1	0.0000
-ca-c -n    68.470     115.140	SOURCE4          571	1.4648
-ca-c -ne   67.750     114.390	SOURCE4            5	0.2958
-ca-c -o    68.670     123.440	SOURCE3           18	2.5574
-ca-c -oh   70.110     113.440	SOURCE4          222	0.8421
-ca-c -os   68.780     115.540	SOURCE3            5	2.6708
-ca-c -s    79.130     123.040	SOURCE4           12	0.7935
-ca-c -sh   77.270     118.630	SOURCE3            1	0.0000
-ca-c -ss   79.040     115.130	SOURCE4           12	1.0069
-br-cc-c    63.980     115.680	SOURCE4            8	0.4970
-br-cc-cc   61.820     124.890	SOURCE4            8	1.9479
-br-cc-cd   62.260     124.560	SOURCE4           32	2.4696
-br-cc-na   64.600     121.420	SOURCE4            6	0.5507
-c2-cc-c3   63.270     126.110	SOURCE3            2	0.0000
-c2-cc-ca   65.400     124.420	SOURCE4           15	1.7107
-c2-cc-cc   66.340     121.390	SOURCE4           29	2.2566
-c2-cc-cd   69.090     117.020	SOURCE3            2	0.0703
-c2-cc-ha   48.690     122.720	SOURCE3            2	0.0092
-c2-cc-n    67.740     126.900	SOURCE3            1	0.0000
-c2-cc-os   70.020     121.060	SOURCE4           11	0.8179
-c -c -c3   61.720     116.860	SOURCE3            5	0.1653
-c3-cc-ca   61.830     126.430	SOURCE4          119	1.7751
-c3-cc-cc   64.660     115.970	SOURCE3            4	3.0507
-c3-cc-cd   64.810     119.450	SOURCE3           35	8.2040
-c3-cc-cf   65.450     117.840	SOURCE3            1	0.0000
-c3-cc-ha   45.110     121.520	SOURCE3           32	3.2091
-c3-cc-n2   65.940     126.280	SOURCE4            8	2.1234
-c3-cc-n    66.540     118.360	SOURCE4           53	2.1705
-c3-cc-na   65.440     122.990	SOURCE4          477	1.5214
-c3-cc-nc   65.880     121.000	SOURCE4           66	0.8247
-c3-cc-nd   65.890     123.750	SOURCE4          275	1.8941
-c3-cc-os   67.480     117.090	SOURCE4          127	0.9464
-c3-cc-ss   77.460     121.680	SOURCE4          145	0.8647
-c -c -c    62.300     111.680	SOURCE3            2	6.1226
-c -c -ca   61.730     118.340	SOURCE4           26	1.0692
-ca-cc-cc   67.660     111.040	SOURCE3            9	7.9455
-ca-cc-cd   68.230     113.510	SOURCE3           26	7.4229
-ca-cc-ce   62.580     127.870	SOURCE4           11	1.7579
-ca-cc-h4   45.570     128.660	SOURCE3           10	3.1167
-ca-cc-ha   46.400     124.040	SOURCE3           34	3.6691
-ca-cc-n    68.240     118.420	SOURCE4           17	2.2100
-ca-cc-nc   67.790     120.310	SOURCE4           46	0.6711
-ca-cc-nd   67.840     123.280	SOURCE4          182	2.3863
-ca-cc-nh   67.460     122.450	SOURCE4            9	1.4092
-ca-cc-oh   70.020     116.510	SOURCE4           12	1.7855
-ca-cc-os   69.540     116.090	SOURCE4           58	2.0472
-ca-cc-ss   78.690     120.980	SOURCE4           28	1.8865
-c -cc-c2   65.620     120.880	SOURCE4           21	1.5157
-c -cc-c3   64.900     112.750	SOURCE3            4	0.2063
-c -cc-c    63.420     121.160	SOURCE4           48	0.7193
-c -c -cc   64.020     111.670	SOURCE3            4	5.5146
-c -cc-ca   63.550     122.950	SOURCE3            1	0.0000
-c -cc-cc   63.720     122.690	SOURCE3            2	0.0000
-cc-c -cc   64.820     115.970	SOURCE4           37	1.4486
-cc-cc-cc   67.880     110.700	SOURCE3           54	3.4091
-cc-cc-cd   68.160     114.190	SOURCE3          517	6.5960
-cc-cc-ce   63.140     126.050	SOURCE4           10	2.3332
-cc-cc-cf   65.650     123.920	SOURCE3            1	0.0000
-cc-cc-cg   64.740     121.850	SOURCE4            6	0.8146
-c -cc-cd   65.230     121.510	SOURCE4          919	2.2603
-cc-c -cd   65.730     112.790	SOURCE3            1	0.0000
-c -cc-ce   63.360     122.370	SOURCE4            5	0.0254
-cc-c -ce   64.640     115.680	SOURCE4            6	1.2033
-cc-cc-f    66.350     119.410	SOURCE4            7	0.4917
-c -cc-cg   64.980     118.140	SOURCE4            7	0.7745
-cc-cc-h4   45.560     129.470	SOURCE3          171	2.2734
-cc-cc-ha   47.460     119.260	SOURCE4          506	1.6808
-c -cc-cl   62.790     116.010	SOURCE4           19	0.9295
-cc-cc-n2   69.460     121.150	SOURCE3            6	0.4642
-cc-cc-n    67.950     119.890	SOURCE3           36	0.2095
-cc-cc-na   72.210     106.800	SOURCE3           33	0.6297
-cc-cc-nc   69.950     113.420	SOURCE3            4	1.3957
-cc-cc-nd   71.150     112.560	SOURCE3          141	4.2871
-cc-cc-nh   68.510     119.190	SOURCE4          142	2.2114
-cc-cc-oh   69.230     119.670	SOURCE4           10	2.3619
-cc-cc-os   69.380     117.090	SOURCE4           99	2.4776
-cc-cc-pd   63.840     115.360	SOURCE3           84	same_as_cd-cd-pc
-cc-cc-ss   80.780     115.020	SOURCE3            2	0.0000
-cc-cc-sy   74.830     128.360	SOURCE4            8	0.9813
-c -c -cd   64.020     111.670	SOURCE3            4	5.5146
-cd-cc-cd   67.630     121.160	SOURCE4           42	2.0764
-cd-cc-ce   63.480     129.500	SOURCE4          139	2.1675
-cd-cc-cl   61.780     123.720	SOURCE4           48	1.9010
-cd-cc-f    67.420     121.080	SOURCE4           28	0.8788
-cd-cc-h4   47.190     129.110	SOURCE3          418	3.1355
-cd-cc-ha   48.350     122.890	SOURCE3          584	2.9334
-cd-cc-n    70.720     115.520	SOURCE3           52	1.3322
-cd-cc-na   72.910     109.420	SOURCE3          265	2.6051
-cd-cc-nc   70.990     114.980	SOURCE3           23	5.3935
-cd-cc-nh   68.380     125.040	SOURCE3            1	0.0000
-cd-cc-no   65.780     128.950	SOURCE4          117	1.4740
-cd-cc-oh   69.580     124.030	SOURCE4           59	1.2544
-cd-cc-os   69.960     120.300	SOURCE3           64	5.4354
-cd-cc-ss   82.940     111.220	SOURCE4          692	1.2683
-cd-cc-sy   76.410     125.160	SOURCE4           19	1.1014
-ce-cc-na   66.420     124.140	SOURCE4           40	1.5665
-ce-cc-nc   66.980     121.700	SOURCE4            8	1.6500
-ce-cc-nd   67.220     123.910	SOURCE4           11	1.1451
-ce-cc-os   68.210     119.170	SOURCE4           59	0.7385
-ce-cc-ss   78.460     120.940	SOURCE4           31	1.2422
-c -cc-f    66.160     116.870	SOURCE4           16	0.5322
-cg-cc-na   67.510     122.350	SOURCE4            5	0.8112
-cg-cc-ss   78.880     120.700	SOURCE4           12	0.9090
-cc-c -h4   47.130     115.450	SOURCE4            5	0.8021
-c -cc-ha   46.990     117.020	SOURCE3           56	1.9713
-cl-cc-na   63.840     121.610	SOURCE4           12	0.3436
-cl-cc-nd   63.930     122.510	SOURCE4            5	1.6568
-cl-cc-ss   79.050     119.850	SOURCE4           11	1.0626
-c -cc-n2   68.530     120.890	SOURCE3            1	0.0000
-c -cc-n    68.110     116.330	SOURCE4           20	1.9278
-cc-c -n    70.190     111.860	SOURCE3           36	2.3407
-c -cc-nc   66.280     123.150	SOURCE4           23	2.1612
-cc-c -nd   67.520     116.400	SOURCE4           23	1.1407
-c -cc-nd   70.070     112.910	SOURCE3            1	0.0000
-c -cc-ne   67.110     119.880	SOURCE4            6	0.3139
-cc-c -o    68.910     125.710	SOURCE3           66	2.4784
-c -cc-oh   70.150     113.450	SOURCE4           35	1.3440
-cc-c -oh   71.160     112.580	SOURCE4           50	0.7342
-c -cc-os   67.710     119.810	SOURCE4           52	1.7157
-cc-c -os   70.500     112.300	SOURCE3            6	2.7842
-cc-c -s    78.050     127.940	SOURCE4           12	0.9342
-cc-c -ss   80.330     112.520	SOURCE4           10	0.6933
-cx-cc-nd   65.680     127.750	SOURCE4           12	1.7156
-cx-cc-os   68.010     118.080	SOURCE4           10	0.0955
-cd-c -cd   64.770     116.170	SOURCE4           19	1.1663
-cd-c -cx   63.880     117.460	SOURCE4           13	0.1625
-cd-c -n    70.190     111.860	SOURCE3           36	2.3407
-cd-c -nc   68.310     115.760	SOURCE4           10	0.7131
-cd-c -nd   68.300     113.750	SOURCE4           14	0.0860
-cd-c -o    68.910     125.710	SOURCE3           66	2.4784
-cd-c -oh   70.770     113.840	SOURCE4           35	1.1033
-cd-c -os   70.500     112.300	SOURCE3            6	2.7842
-ce-c -ce   64.340     115.790	SOURCE4           73	0.4467
-ce-c -cf   64.040     116.890	SOURCE4           11	1.6021
-ce-c -cx   63.950     116.250	SOURCE4            6	0.6351
-ce-c -h4   46.930     114.880	SOURCE4           19	0.3355
-ce-c -ha   46.930     115.220	SOURCE3            7	2.4188
-ce-c -n    68.880     115.010	SOURCE3            2	0.5478
-ce-c -o    69.270     122.920	SOURCE3           17	3.5085
-ce-c -oh   70.250     114.300	SOURCE4           94	1.5074
-ce-c -os   70.050     112.620	SOURCE4          125	2.0061
-ce-c -s    81.120     117.800	SOURCE3            1	0.0000
-ce-c -ss   80.920     110.390	SOURCE4            5	0.6050
-cf-c -cf   64.070     116.780	SOURCE3            1	same_as_ce-c-ce
-cf-c -ha   46.930     115.220	SOURCE3            7	same_as_ce-c-ha
-cf-c -n    68.800     115.290	SOURCE4           30	1.1758
-cf-c -o    69.270     122.920	SOURCE3           17	3.5085
-cf-c -oh   70.490     113.530	SOURCE4           34	2.1382
-cf-c -os   70.720     110.510	SOURCE4           24	0.9128
-cf-c -s    81.120     117.800	SOURCE3            1	same_as_ce-c-s
-cg-c -cg   65.440     115.380	SOURCE3            1	0.0000
-cg-c -ha   47.800     113.900	SOURCE2            1	0.0000
-cg-c -o    70.210     122.310	SOURCE3            2	0.0000
-c -c -h4   44.620     116.360	SOURCE4            5	0.5586
-h4-cc-n    50.390     117.620	SOURCE3           53	0.9721
-h4-cc-na   50.220     119.660	SOURCE3          294	2.4702
-h4-cc-nc   50.000     120.030	SOURCE3           16	2.3863
-h4-cc-nd   51.390     119.110	SOURCE3          135	1.6946
-h4-cc-os   52.270     111.890	SOURCE3           61	2.3500
-h4-cc-ss   54.360     117.750	SOURCE3           40	3.1156
-h5-cc-n    50.870     115.610	SOURCE4           10	0.8505
-h5-cc-na   49.760     122.100	SOURCE3           16	1.4626
-h5-cc-nc   49.290     123.700	SOURCE3            6	0.3547
-h5-cc-nd   50.130     125.380	SOURCE3           40	2.2157
-h5-cc-os   51.300     116.330	SOURCE3           12	3.2919
-h5-cc-ss   53.390     122.000	SOURCE3            6	0.7237
-c -c -ha   44.850     115.430	SOURCE2            3	0.6549
-ha-cc-na   49.820     121.500	SOURCE2            1	0.0000
-ha-cc-nc   50.730     116.540	SOURCE3            5	1.4482
-ha-cc-nd   51.410     118.880	SOURCE3           20	2.8923
-ha-cc-os   52.490     110.860	SOURCE3            7	1.3846
-ha-cc-pd   42.350     121.760	SOURCE3           84	same_as_ha-cd-pc
-ha-cc-ss   53.490     121.640	SOURCE2            5	1.3276
-ch-c -ch   65.440     115.380	SOURCE3            1	same_as_cg-c-cg
-ch-c -ha   47.800     113.900	SOURCE2            1	same_as_cg-c-ha
-ch-c -o    70.210     122.310	SOURCE3            2	same_as_cg-c-o
-cl-c -cl   63.330     111.300	SOURCE2            1	0.0000
-cl-c -f    63.490     112.000	SOURCE2            1	0.0000
-cl-c -ha   43.460     109.900	SOURCE2            1	0.0000
-cl-c -o    64.280     121.510	SOURCE3            6	1.6987
-cl-c -s    77.210     127.600	SOURCE2            1	0.0000
-c -c -n    67.530     112.140	SOURCE4           53	2.1247
-na-cc-nc   70.660     121.830	SOURCE4          169	1.0340
-na-cc-nd   74.780     112.020	SOURCE3           17	2.2434
-na-cc-no   68.480     124.900	SOURCE4           48	0.7933
-na-cc-oh   73.310     117.260	SOURCE4           16	0.9090
-na-cc-sx   80.050     117.040	SOURCE4           13	0.4187
-na-cc-sy   79.760     120.550	SOURCE4            7	1.7547
-n -cc-c    68.190     116.060	SOURCE3            1	0.0000
-nc-cc-nd   72.510     118.690	SOURCE3            9	6.6642
-nc-cc-nh   72.700     115.660	SOURCE4           12	1.0083
-nc-cc-no   69.310     121.540	SOURCE4            7	0.9221
-nc-cc-ss   81.790     119.860	SOURCE3            2	0.0000
-nd-cc-nd   70.880     128.170	SOURCE4            7	0.0269
-nd-cc-ne   69.290     129.660	SOURCE4            7	0.4306
-nd-cc-nh   72.410     120.110	SOURCE3            5	0.9313
-nd-cc-no   69.900     122.680	SOURCE4           16	0.3393
-nd-cc-oh   72.800     122.190	SOURCE4           11	0.7091
-nd-cc-os   74.240     115.060	SOURCE4          109	2.3512
-nd-cc-sh   79.410     124.920	SOURCE4            5	0.9563
-nd-cc-ss   84.180     114.510	SOURCE3            8	0.3449
-nd-cc-sx   76.960     127.600	SOURCE4           14	1.1650
-nd-cc-sy   79.280     123.080	SOURCE4           13	1.0531
-ne-cc-ss   82.750     116.990	SOURCE4            7	0.1657
-nh-cc-nh   72.930     115.960	SOURCE3            1	0.0000
-nh-cc-os   72.780     117.270	SOURCE4           13	0.7995
-nh-cc-ss   81.210     122.040	SOURCE4           80	1.2781
-n -cc-n2   74.770     114.480	SOURCE4           15	2.3208
-n -cc-na   70.450     122.180	SOURCE4           46	2.2856
-n -cc-nc   70.960     120.010	SOURCE4           10	1.5583
-n -cc-nd   71.200     122.710	SOURCE4          141	1.6659
-n -cc-nh   72.220     116.850	SOURCE4           32	0.7619
-no-cc-os   71.010     117.590	SOURCE4           62	0.2199
-no-cc-ss   80.690     121.100	SOURCE4           10	0.0957
-n -cc-ss   80.680     123.050	SOURCE4           38	1.0101
-c -c -o    67.160     120.990	SOURCE4          233	2.0333
-c -c -oh   68.200     113.230	SOURCE3            5	0.5615
-c -c -os   68.180     111.390	SOURCE4           14	0.4038
-os-cc-ss   78.460     132.010	SOURCE3            1	0.0000
-ss-cc-ss  100.050     121.280	SOURCE4           20	2.4461
-ss-cc-sy   98.380     121.770	SOURCE4           20	0.4970
-cx-c -cx   85.450      64.600	SOURCE2            1	0.0000
-cx-c -n    68.690     114.490	SOURCE4           23	1.4914
-cx-c -o    68.880     122.820	SOURCE4           97	2.2075
-cx-c -oh   70.490     112.320	SOURCE4           10	0.6413
-cx-c -os   70.060     111.480	SOURCE4           16	1.3998
-cy-c -cy   70.140      90.550	SOURCE2            2	2.4500
-cy-c -n    75.430      91.540	SOURCE4          249	0.5104
-cy-c -o    64.270     135.040	SOURCE4          253	1.3450
-cy-c -oh   69.090     112.480	SOURCE4            5	1.0793
-cy-c -os   74.550      94.890	SOURCE4            8	0.6016
-c2-cd-c3   63.270     126.110	SOURCE3            2	0.0000
-c2-cd-ca   64.430     128.220	SOURCE3            1	same_as_c2-cc-ca
-c2-cd-cc   69.090     117.020	SOURCE3            2	same_as_c2-cc-cd
-c2-cd-cd   65.270     125.410	SOURCE3            3	2.0867
-c2-cd-ha   48.690     122.720	SOURCE3            2	same_as_c2-cc-ha
-c2-cd-n    67.740     126.900	SOURCE3            1	same_as_c2-cc-n
-c2-cd-os   70.530     119.310	SOURCE3            2	same_as_c2-cc-os
-c3-cd-ca   64.050     117.810	SOURCE3            8	same_as_c3-cc-ca
-c3-cd-cc   64.810     119.450	SOURCE3           35	8.2040
-c3-cd-cd   64.660     115.970	SOURCE3            4	3.0507
-c3-cd-ce   65.260     117.840	SOURCE3            1	same_as_c3-cc-cf
-c3-cd-ha   45.110     121.520	SOURCE3           32	3.2091
-c3-cd-n2   64.650     131.550	SOURCE3            1	same_as_c3-cc-n2
-c3-cd-n    65.600     121.760	SOURCE4           15	1.7884
-c3-cd-na   65.670     122.140	SOURCE4          155	1.5600
-c3-cd-nc   66.940     119.910	SOURCE4          200	1.6430
-c3-cd-nd   65.900     120.920	SOURCE4          243	0.8832
-c3-cd-os   67.630     116.540	SOURCE4           76	0.6353
-c3-cd-ss   77.510     121.530	SOURCE4           26	1.4478
-ca-cd-cc   68.230     113.510	SOURCE3           26	7.4229
-ca-cd-cd   67.660     111.040	SOURCE3            9	7.9455
-ca-cd-ce   65.000     125.100	SOURCE4            9	1.9265
-ca-cd-h4   45.570     128.660	SOURCE3           10	3.1167
-ca-cd-ha   46.400     124.040	SOURCE3           34	3.6691
-ca-cd-n    72.510     104.870	SOURCE3            1	same_as_ca-cc-n
-ca-cd-na   67.030     123.450	SOURCE4           39	1.9138
-ca-cd-nc   70.230     115.050	SOURCE3            6	4.3938
-ca-cd-nd   67.650     120.810	SOURCE4          116	1.2165
-ca-cd-oh   69.080     119.320	SOURCE4            9	1.2731
-ca-cd-os   70.040     114.450	SOURCE4           76	2.2248
-ca-cd-ss   79.130     119.640	SOURCE4           15	1.8842
-c -cd-c2   65.380     121.760	SOURCE3            1	same_as_c-cc-c2
-c -cd-c3   63.560     117.570	SOURCE4          122	1.4868
-c -cd-c    63.410     121.180	SOURCE4           16	1.9017
-c -cd-ca   63.550     122.950	SOURCE3            1	same_as_c-cc-ca
-c -cd-cc   65.280     121.320	SOURCE4          789	2.4126
-cc-cd-cc   68.010     119.800	SOURCE4           91	1.1370
-cc-cd-cd   68.160     114.190	SOURCE3          517	6.5960
-cc-cd-cf   64.080     126.280	SOURCE4           71	2.2936
-cc-cd-ch   64.920     126.050	SOURCE4           30	1.4695
-cc-cd-cl   61.810     123.620	SOURCE4           14	1.9282
-cc-cd-cy   63.930     122.130	SOURCE4           10	0.8509
-c -cd-cd   63.720     122.690	SOURCE3            2	0.0000
-c -cd-cf   63.000     123.100	SOURCE4            5	2.3108
-cc-cd-h4   47.190     129.110	SOURCE3          418	3.1355
-cc-cd-ha   48.350     122.890	SOURCE3          584	2.9334
-c -cd-cl   62.750     116.190	SOURCE4            5	1.0839
-cc-cd-n    70.720     115.520	SOURCE3           52	1.3322
-cc-cd-na   72.910     109.420	SOURCE3          265	2.6051
-cc-cd-nc   69.420     123.820	SOURCE4           14	0.3678
-cc-cd-nd   72.030     111.680	SOURCE4         1078	1.9168
-cc-cd-nh   68.700     123.880	SOURCE4          105	2.2114
-cc-cd-oh   69.540     123.710	SOURCE4           47	1.3029
-cc-cd-os   69.960     120.300	SOURCE3           64	5.4354
-cc-cd-ss   82.380     112.740	SOURCE4          192	2.2341
-cc-cd-sy   76.890     124.690	SOURCE4           22	0.6891
-cd-cd-cd   67.880     110.700	SOURCE3           54	3.4091
-cd-cd-ce   65.800     122.560	SOURCE4           38	1.7758
-cd-cd-cf   62.580     127.560	SOURCE4           32	2.4879
-cd-cd-ch   63.320     127.380	SOURCE4           21	0.9462
-cd-cd-cy   63.170     120.930	SOURCE4            6	1.2205
-cd-cd-h4   45.560     129.470	SOURCE3          171	2.2734
-cd-cd-ha   47.020     121.510	SOURCE4         1245	2.1421
-cd-cd-n2   69.520     121.150	SOURCE3            6	0.4642
-cd-cd-n    67.950     119.890	SOURCE3           36	0.2095
-cd-cd-na   72.210     106.800	SOURCE3           33	same_as_cc-cc-na
-cd-cd-nc   71.150     112.560	SOURCE3          141	4.2871
-cd-cd-nd   67.440     122.020	SOURCE4          101	2.1232
-cd-cd-nh   68.260     120.050	SOURCE4           86	1.2878
-cd-cd-oh   68.090     123.300	SOURCE4           17	2.3237
-cd-cd-os   69.300     117.360	SOURCE4          112	1.9292
-cd-cd-pc   63.840     115.360	SOURCE3           84	3.2889
-cd-cd-ss   78.930     120.470	SOURCE4           29	1.6911
-ce-cd-nd   68.130     124.900	SOURCE4            5	2.3975
-cf-cd-na   66.090     124.600	SOURCE4            8	1.6033
-cf-cd-nc   67.940     120.490	SOURCE4           26	1.3524
-cf-cd-nd   66.910     121.180	SOURCE4           29	1.3143
-cf-cd-os   68.380     117.800	SOURCE4            7	1.1308
-cf-cd-ss   77.470     123.670	SOURCE4            7	1.5823
-c -cd-h4   46.770     118.190	SOURCE4            8	0.2226
-c -cd-ha   46.990     117.020	SOURCE3           56	1.9713
-cl-cd-nc   63.230     125.300	SOURCE3            1	same_as_cl-cc-nd
-c -cd-n2   68.580     120.890	SOURCE3            1	same_as_c-cc-n2
-c -cd-n    68.190     116.060	SOURCE3            1	same_as_n-cc-c
-c -cd-nc   67.450     121.860	SOURCE4           46	2.4699
-c -cd-nd   64.310     130.800	SOURCE3            1	0.0000
-c -cd-oh   69.870     114.020	SOURCE4           18	0.9546
-c -cd-os   68.070     118.550	SOURCE4           26	2.1350
-h4-cd-n    50.390     117.620	SOURCE3           53	0.9721
-h4-cd-na   50.220     119.660	SOURCE3          294	2.4702
-h4-cd-nc   51.390     119.110	SOURCE3          135	1.6946
-h4-cd-nd   50.000     120.030	SOURCE3           16	2.3863
-h4-cd-os   52.270     111.890	SOURCE3           61	2.3500
-h4-cd-ss   54.360     117.750	SOURCE3           40	3.1156
-h5-cd-n    50.820     115.830	SOURCE4           10	0.2888
-h5-cd-na   49.760     122.100	SOURCE3           16	1.4626
-h5-cd-nc   50.130     125.380	SOURCE3           40	2.2157
-h5-cd-nd   49.290     123.700	SOURCE3            6	0.3547
-h5-cd-os   51.300     116.330	SOURCE3           12	3.2919
-h5-cd-ss   53.390     122.000	SOURCE3            6	0.7237
-ha-cd-na   49.820     121.500	SOURCE2            1	same_as_ha-cc-na
-ha-cd-nc   51.410     118.880	SOURCE3           20	2.8923
-ha-cd-nd   50.730     116.540	SOURCE3            5	1.4482
-ha-cd-os   52.490     110.860	SOURCE3            7	1.3846
-ha-cd-pc   42.350     121.760	SOURCE3           84	2.2216
-ha-cd-ss   53.490     121.640	SOURCE2            5	same_as_ha-cc-ss
-na-cd-nc   74.780     112.020	SOURCE3           17	2.2434
-na-cd-nd   70.890     121.040	SOURCE4           62	1.4580
-na-cd-nh   72.430     116.980	SOURCE4           46	1.4937
-na-cd-ss   84.890     111.460	SOURCE4           20	0.8600
-nc-cd-nd   73.390     115.840	SOURCE4          213	1.4060
-nc-cd-nh   72.410     120.110	SOURCE3            5	0.9313
-nc-cd-oh   73.040     120.890	SOURCE4           11	1.5340
-nc-cd-os   73.420     117.640	SOURCE4          100	1.8409
-nc-cd-ss   84.180     114.510	SOURCE3            8	0.3449
-nd-cd-nd   69.470     125.580	SOURCE4           13	0.4672
-nd-cd-nh   72.140     117.470	SOURCE4           23	1.5450
-nd-cd-ss   81.790     119.860	SOURCE3            2	same_as_nc-cc-ss
-nh-cd-nh   72.930     115.960	SOURCE3            1	same_as_nh-cc-nh
-nh-cd-os   73.160     116.070	SOURCE4           12	0.5342
-nh-cd-ss   81.480     121.220	SOURCE4           11	1.1514
-n -cd-na   70.500     122.010	SOURCE4           13	1.2061
-n -cd-nc   70.990     123.410	SOURCE4           88	0.9565
-n -cd-nd   69.060     126.700	SOURCE4           54	0.3231
-n -cd-nh   72.210     116.880	SOURCE4           47	0.3458
-n -cd-ss   80.730     122.890	SOURCE4            7	1.1978
-oh-cd-os   75.470     111.610	SOURCE4            6	1.1909
-os-cd-ss   78.460     132.010	SOURCE3            1	same_as_os-cc-ss
-ss-cd-ss   99.630     122.300	SOURCE3            2	same_as_ss-cc-ss
-ss-cd-sy   98.720     121.620	SOURCE4           19	0.4931
-c2-ce-c3   64.300     122.890	SOURCE3            7	1.0449
-c2-ce-ca   65.160     123.080	SOURCE3            6	2.1589
-c2-ce-cc   65.550     123.840	SOURCE4           49	2.1264
-c2-ce-ce   65.730     123.080	SOURCE3           12	0.6518
-c2-ce-cg   66.680     121.580	SOURCE4           18	1.3663
-c2-ce-cl   62.220     119.510	SOURCE4           24	1.4963
-c2-ce-h4   48.640     125.580	SOURCE4           11	0.9381
-c2-ce-ha   49.560     121.100	SOURCE3           46	2.4054
-c2-ce-n1   72.730     117.850	SOURCE4            7	0.3180
-c2-ce-n2   70.340     128.700	SOURCE3            1	0.0000
-c2-ce-na   69.290     119.190	SOURCE4            5	0.8452
-c2-ce-ne   69.730     118.320	SOURCE3            7	1.0468
-c2-ce-oh   70.180     123.780	SOURCE4           10	1.8182
-c2-ce-p2   61.560     118.240	SOURCE3            1
-c2-ce-pe   61.300     118.760	SOURCE3            8	2.3984
-c2-ce-px   60.970     119.720	SOURCE3            6	0.5213
-c2-ce-py   61.150     122.130	SOURCE3            5	3.1367
-c2-ce-sx   78.010     119.870	SOURCE3            5	0.8557
-c2-ce-sy   78.410     120.350	SOURCE3            5	0.5401
-c3-ce-ca   62.810     119.110	SOURCE4          127	1.8824
-c3-ce-cc   63.490     118.180	SOURCE4           22	1.7743
-c3-ce-ce   63.910     116.590	SOURCE4          175	1.6539
-c3-ce-cf   64.510     122.180	SOURCE4          119	2.0632
-c3-ce-cg   63.790     118.480	SOURCE4            8	1.4756
-c3-ce-n2   66.940     122.640	SOURCE4           76	2.0781
-c3-ce-nf   67.240     120.750	SOURCE4            6	2.1938
-c3-ce-nh   65.740     119.900	SOURCE4            5	0.9634
-ca-ce-ca   63.870     117.820	SOURCE4          100	0.9790
-ca-ce-cc   64.120     118.640	SOURCE4           12	0.8455
-ca-ce-ce   63.840     119.620	SOURCE4           14	1.9171
-ca-ce-cf   64.090     127.310	SOURCE4          132	1.9691
-ca-ce-cl   62.350     114.220	SOURCE4            6	1.3164
-ca-ce-h4   46.710     116.860	SOURCE4           74	0.9179
-ca-ce-ha   47.080     115.120	SOURCE4          210	1.0763
-ca-ce-n2   68.510     120.720	SOURCE3            1	0.0000
-ca-ce-nf   67.770     122.500	SOURCE4           11	2.3863
-ca-ce-nh   67.850     115.510	SOURCE4           93	0.9284
-ca-ce-oh   68.500     117.180	SOURCE4            5	0.5951
-ca-ce-os   68.570     115.580	SOURCE4            8	1.0735
-ca-ce-ss   77.470     117.730	SOURCE4            5	1.1596
-c -ce-c2   65.820     120.420	SOURCE3           13	1.8877
-c -ce-c3   63.430     116.630	SOURCE4          169	2.4309
-c -ce-c    62.550     122.540	SOURCE4           22	1.3987
-c -ce-ca   63.790     117.980	SOURCE4            8	1.5129
-cc-ce-cd   63.280     130.360	SOURCE4            5	2.3402
-cc-ce-cf   65.060     125.790	SOURCE4           39	1.5227
-c -ce-cd   63.740     126.070	SOURCE3            1	same_as_c-cf-cc
-c -ce-ce   63.460     120.890	SOURCE4           16	1.8719
-c -ce-cf   64.260     126.410	SOURCE3            2	5.7847
-c -ce-cg   64.570     118.320	SOURCE4           15	1.0595
-cc-ce-h4   47.610     115.400	SOURCE4           29	0.8744
-cc-ce-ha   47.630     115.360	SOURCE4           66	0.9385
-c -ce-cl   62.010     115.400	SOURCE4            6	1.0958
-cc-ce-n2   68.910     121.690	SOURCE4           52	2.2459
-cc-ce-nh   67.360     119.170	SOURCE4            8	2.1378
-c -ce-cy   72.720      88.220	SOURCE4           19	0.3234
-cd-ce-ce   65.140     122.940	SOURCE4            6	0.3490
-cd-ce-ha   49.760     115.940	SOURCE4           23	1.6379
-ce-ce-ce   64.550     118.740	SOURCE3            1	0.0000
-ce-ce-cf   65.490     124.050	SOURCE4          166	1.7004
-ce-ce-cl   61.600     117.930	SOURCE4           12	0.2639
-ce-ce-h4   47.060     118.000	SOURCE4           10	0.8551
-ce-ce-ha   47.500     115.900	SOURCE3           12	0.4670
-ce-ce-n1   66.840     127.150	SOURCE3            2	same_as_cf-cf-n1
-ce-ce-n2   68.520     123.000	SOURCE3            2	0.0000
-ce-ce-oh   69.180     116.890	SOURCE4           11	2.0380
-cf-ce-cg   66.060     123.940	SOURCE4           21	1.4852
-cf-ce-cy   60.530     137.740	SOURCE4           13	0.3952
-cf-ce-h4   49.030     123.760	SOURCE4            5	1.0909
-cf-ce-ha   50.180     118.290	SOURCE4          299	1.3038
-cf-ce-n1   72.090     120.030	SOURCE4            6	1.9451
-cf-ce-n    72.630     108.180	SOURCE4           54	0.5772
-cf-ce-nh   69.450     121.520	SOURCE4           12	2.0106
-cf-ce-oh   70.830     121.620	SOURCE4           12	0.5995
-cg-ce-cg   65.510     118.510	SOURCE4            6	0.9614
-cg-ce-ha   47.910     116.610	SOURCE4           12	0.3943
-cg-ce-n1   69.540     119.500	SOURCE2            1	0.0000
-cg-ce-n2   69.590     121.430	SOURCE4            6	0.8382
-c -ce-ha   46.590     117.260	SOURCE3           11	2.7158
-c -ce-n    66.170     118.730	SOURCE4          129	1.5548
-c -ce-nh   67.880     115.220	SOURCE4           18	2.4886
-c -ce-oh   68.230     117.920	SOURCE4            5	1.4580
-c -ce-os   69.050     113.780	SOURCE4           21	1.8258
-h4-ce-n1   52.650     116.360	SOURCE4            7	0.2182
-h4-ce-n2   52.370     121.520	SOURCE4          105	1.2900
-h4-ce-ne   49.720     115.810	SOURCE4            7	1.9836
-ha-ce-n1   52.770     115.960	SOURCE3            2	same_as_ha-cf-n1
-ha-ce-n2   52.850     119.510	SOURCE3            2	0.4623
-ha-ce-ne   49.160     118.590	SOURCE3            5	1.1113
-ha-ce-nh   50.580     114.990	SOURCE3            1	0.0000
-ha-ce-p2   40.610     120.110	SOURCE3            1
-ha-ce-pe   40.640     119.330	SOURCE3            6	0.8966
-ha-ce-px   40.810     117.900	SOURCE3            6	0.1809
-ha-ce-py   41.340     118.720	SOURCE3            3	0.3064
-ha-ce-sx   52.960     115.450	SOURCE3            3	0.6640
-ha-ce-sy   53.580     114.860	SOURCE3            3	0.4717
-n2-ce-nh   71.550     124.860	SOURCE4           83	2.0415
-n2-ce-os   74.520     118.130	SOURCE4            6	0.1367
-n2-ce-ss   81.510     117.230	SOURCE4            6	2.0518
-ne-ce-ne   68.070     123.870	SOURCE3            1	0.0000
-ne-ce-nh   71.870     112.910	SOURCE4           12	1.1263
-nf-ce-nh   73.250     118.130	SOURCE4            6	0.5842
-pe-ce-pe   57.690     129.790	SOURCE3            1	0.0000
-py-ce-py   64.070     108.060	SOURCE3            1	0.0000
-sx-ce-sx   97.090     120.320	SOURCE3            1	0.0000
-sy-ce-sy   98.050     119.970	SOURCE3            1	0.0000
-c2-cf-c3   64.300     122.890	SOURCE3            7	same_as_c2-ce-c3
-c2-cf-ca   65.160     123.080	SOURCE3            6	same_as_c2-ce-ca
-c2-cf-cd   65.810     122.050	SOURCE4           23	1.7894
-c2-cf-cf   65.730     123.080	SOURCE3           12	same_as_c2-ce-ce
-c2-cf-ch   66.510     122.220	SOURCE3            3	same_as_c2-ce-cg
-c2-cf-ha   49.560     121.100	SOURCE3           46	same_as_c2-ce-ha
-c2-cf-n2   70.340     128.700	SOURCE3            1	same_as_c2-ce-n2
-c2-cf-nf   69.730     118.320	SOURCE3            7	same_as_c2-ce-ne
-c2-cf-p2   61.560     118.240	SOURCE3            1	same_as_c2-ce-p2
-c2-cf-pf   61.300     118.760	SOURCE3            8	same_as_c2-ce-pe
-c2-cf-px   60.970     119.720	SOURCE3            6	same_as_c2-ce-px
-c2-cf-py   61.150     122.130	SOURCE3            5	same_as_c2-ce-py
-c2-cf-sx   78.010     119.870	SOURCE3            5	same_as_c2-ce-sx
-c2-cf-sy   78.410     120.350	SOURCE3            5	same_as_c2-ce-sy
-c3-cf-ca   62.650     119.700	SOURCE4           51	1.2029
-c3-cf-cd   63.300     118.280	SOURCE4           17	0.8680
-c3-cf-ce   64.550     122.030	SOURCE4          102	1.9728
-c3-cf-cf   63.520     118.010	SOURCE4           69	0.9443
-c3-cf-n2   66.670     123.650	SOURCE4            5	1.9155
-ca-cf-ca   64.500     115.530	SOURCE4           12	0.5692
-ca-cf-cc   62.810     130.800	SOURCE4           12	1.2696
-ca-cf-cd   64.490     116.650	SOURCE4            5	0.8685
-ca-cf-ce   64.050     127.440	SOURCE4          186	1.8735
-ca-cf-ha   47.060     115.210	SOURCE4          135	0.9402
-ca-cf-n2   68.510     120.720	SOURCE3            1	same_as_ca-ce-n2
-ca-cf-ne   67.710     122.810	SOURCE4           11	2.3913
-ca-cf-oh   69.220     115.690	SOURCE4            6	0.8381
-c -cf-c2   65.820     120.420	SOURCE3           13	same_as_c-ce-c2
-c -cf-c3   62.670     119.470	SOURCE4           19	1.2665
-c -cf-c    63.510     118.850	SOURCE3            1	same_as_c-ce-c
-c -cf-cc   63.930     126.070	SOURCE3            1	0.0000
-cc-cf-cf   64.530     126.040	SOURCE4            6	1.0648
-c -cf-cd   64.140     117.760	SOURCE4           10	1.2451
-c -cf-ce   64.260     126.410	SOURCE3            2	same_as_c-ce-cf
-cc-cf-ha   50.290     114.810	SOURCE4           16	0.9788
-cd-cf-ce   64.650     126.530	SOURCE4           49	2.0998
-cd-cf-ha   47.360     115.570	SOURCE4           47	0.8973
-cd-cf-n2   69.140     120.020	SOURCE4           17	2.4566
-ce-cf-cf   65.420     124.330	SOURCE4          175	1.6942
-ce-cf-ch   66.150     123.630	SOURCE4           20	1.3910
-ce-cf-ha   50.240     117.980	SOURCE4          356	1.4772
-ce-cf-n    72.320     108.630	SOURCE4           10	1.2271
-ce-cf-oh   71.100     121.930	SOURCE4           12	1.6250
-cf-cf-cf   64.550     118.740	SOURCE3            1	same_as_ce-ce-ce
-cf-cf-h4   47.050     117.940	SOURCE4            9	0.8559
-cf-cf-ha   47.500     115.900	SOURCE3           12	0.4670
-cf-cf-n1   66.650     127.150	SOURCE3            2	2.1936
-cf-cf-n2   69.760     118.660	SOURCE4           11	1.2238
-c -cf-ha   46.590     117.260	SOURCE3           11	2.7158
-ch-cf-ch   66.000     116.750	SOURCE3            1	same_as_cg-ce-cg
-ch-cf-ha   47.950     116.400	SOURCE4            6	0.3381
-ch-cf-n1   69.330     119.500	SOURCE2            1	same_as_cg-ce-n1
-c -cf-n2   70.160     114.880	SOURCE4            5	1.3647
-c -cf-n    66.600     116.790	SOURCE4            8	0.8255
-c -cf-nh   65.940     122.760	SOURCE3            1	same_as_c-ce-nh
-f -c -f    72.220     107.350	SOURCE2            2	0.2500
-h4-cf-n2   52.210     122.140	SOURCE4           11	0.9297
-h4-cf-ne   52.280     120.210	SOURCE4            6	0.8104
-ha-cf-n1   52.480     115.960	SOURCE3            2	3.5425
-ha-cf-n2   52.850     119.510	SOURCE3            2	same_as_ha-ce-n2
-ha-cf-nf   49.160     118.590	SOURCE3            5	same_as_ha-ce-ne
-ha-cf-nh   50.850     114.990	SOURCE3            1	same_as_ha-ce-nh
-ha-cf-p2   40.610     120.110	SOURCE3            1	same_as_ha-ce-p2
-ha-cf-pf   40.640     119.330	SOURCE3            6	same_as_ha-ce-pe
-ha-cf-px   40.810     117.900	SOURCE3            6	same_as_ha-ce-px
-ha-cf-py   41.340     118.720	SOURCE3            3	same_as_ha-ce-py
-ha-cf-sx   52.960     115.450	SOURCE3            3	same_as_ha-ce-sx
-ha-cf-sy   53.580     114.860	SOURCE3            3	same_as_ha-ce-sy
-n2-cf-nh   71.540     125.890	SOURCE4            9	1.5587
-nf-cf-nf   68.070     123.870	SOURCE3            1	same_as_ne-ce-ne
-f -c -o    73.210     123.440	SOURCE3            1
-pf-cf-pf   57.690     129.790	SOURCE3            1	same_as_pe-ce-pe
-py-cf-py   64.070     108.060	SOURCE3            1	same_as_py-ce-py
-f -c -s    80.250     124.000	SOURCE2            1	0.0000
-sx-cf-sx   97.090     120.320	SOURCE3            1	same_as_sx-ce-sx
-sy-cf-sy   98.050     119.970	SOURCE3            1	same_as_sy-ce-sy
-c1-cg-ca   56.530     179.460	SOURCE4           17	0.3461
-c1-cg-cc   56.970     178.600	SOURCE4            6	0.3822
-c1-cg-ce   56.960     178.000	SOURCE4            6	0.4324
-c1-cg-cg   58.180     179.660	SOURCE4           16	0.1241
-c1-cg-ne   62.730     170.020	SOURCE3            4	1.1724
-c1-cg-pe   56.730     173.290	SOURCE3           11	4.9305
-ca-cg-ch   56.940     179.490	SOURCE4            5	0.3022
-ca-cg-n1   58.930     179.420	SOURCE4          102	0.6923
-c -cg-c1   56.190     179.140	SOURCE3            2	0.0000
-cc-cg-n1   59.440     178.460	SOURCE4           24	0.7137
-ce-cg-ch   57.380     177.980	SOURCE4            9	0.4223
-ce-cg-n1   59.410     177.890	SOURCE4           45	1.1337
-n1-cg-ne   65.040     174.070	SOURCE4           14	1.2208
-h4-c -o    54.280     120.930	SOURCE4          129	0.5769
-h5-c -n    52.390     112.190	SOURCE4           33	0.4220
-h5-c -o    53.890     123.260	SOURCE4           38	0.4806
-ha-c -ha   37.860     115.610	SOURCE3            4	0.0458
-ha-c -i    36.710     110.580	SOURCE3            1	0.0000
-ha-c -n    52.400     112.370	SOURCE3            4	0.6424
-ha-c -o    54.270     121.940	SOURCE3           51	2.3235
-ha-c -oh   53.970     111.820	SOURCE3            4	1.9375
-ha-c -os   53.240     110.340	SOURCE3            8	1.9344
-ha-c -s    56.030     119.560	SOURCE3            3	0.7586
-c1-ch-ca   56.450     180.000	SOURCE3            2	same_as_c1-cg-ca
-c1-ch-cf   56.900     178.320	SOURCE3            1	same_as_c1-cg-ce
-c1-ch-ch   58.120     180.000	SOURCE3            2	same_as_c1-cg-cg
-c1-ch-nf   62.730     170.020	SOURCE3            4	same_as_c1-cg-ne
-c1-ch-pf   56.730     173.290	SOURCE3           11	same_as_c1-cg-pe
-ca-ch-cg   56.900     179.740	SOURCE4            8	0.2890
-ca-ch-n1   58.830     180.000	SOURCE3            1	same_as_ca-cg-n1
-c -ch-c1   56.190     179.140	SOURCE3            2	same_as_c-cg-c1
-cd-ch-n1   59.410     178.620	SOURCE4           26	0.2919
-cf-ch-cg   57.400     177.900	SOURCE4            8	0.4883
-cf-ch-n1   59.370     178.120	SOURCE4           22	1.5200
-cg-ch-ch   58.680     179.670	SOURCE4            7	0.1439
-n1-ch-nf   64.660     176.170	SOURCE2            3	same_as_n1-cg-ne
-i -c -i    59.790     116.450	SOURCE3            1	0.0000
-i -c -o    55.510     122.020	SOURCE3            4	1.2961
-f -cl-f    50.000      87.500	SOURCE2            1	estimated_force_constant
-n2-c -n2   71.830     110.310	SOURCE3            1
-n2-c -o    73.020     122.500	SOURCE3            1
-n4-c -n4   64.710     114.640	SOURCE3            1	0.0000
-n4-c -o    69.580     118.830	SOURCE3            4	3.8516
-nc-c -o    74.050     123.980	SOURCE4           66	0.9502
-nd-c -o    73.720     121.760	SOURCE4           55	1.1138
-ne-c -ne   73.220     110.310	SOURCE3            1	0.0000
-ne-c -o    72.940     126.030	SOURCE4           39	0.9885
-nf-c -nf   73.070     110.310	SOURCE3            1	same_as_ne-c-ne
-nf-c -o    73.320     124.390	SOURCE3            3	same_as_ne-c-o
-n -c -n    74.800     113.380	SOURCE4          635	1.4358
-n -c -nc   72.690     117.050	SOURCE4           54	0.7020
-n -c -nd   71.900     117.060	SOURCE4           23	0.9856
-n -c -ne   74.440     110.370	SOURCE4           10	1.7492
-n -c -o    75.830     122.030	SOURCE3          221	2.3565
-n -c -oh   76.220     113.630	SOURCE4            5	1.1209
-no-c -no   66.540     109.280	SOURCE3            1
-no-c -o    67.950     125.360	SOURCE3            1
-n -c -os   76.680     109.280	SOURCE4          318	0.8749
-n -c -s    83.180     123.880	SOURCE3            5	1.2935
-n -c -sh   83.030     112.610	SOURCE4            8	1.2601
-n -c -ss   84.610     110.420	SOURCE4           59	1.5507
-oh-c -oh   78.910     110.560	SOURCE3            2	0.5498
-oh-c -s    84.340     123.440	SOURCE3            1	0.0000
-o -c -o    78.170     130.380	SOURCE4          429	1.0315
-o -c -oh   77.380     122.880	SOURCE3           33	2.1896
-o -c -os   75.930     123.330	SOURCE4         1708	1.0632
-o -c -p2   59.770     123.100	SOURCE3            1
-o -c -p3   60.900     120.790	SOURCE3            1
-o -c -p5   60.850     121.200	SOURCE4            8	1.2117
-o -c -pe   59.440     123.020	SOURCE3            3	0.1404
-o -c -pf   59.440     123.020	SOURCE3            3	same_as_o-c-pe
-o -c -px   60.640     119.100	SOURCE3            1	0.0000
-o -c -py   61.200     121.710	SOURCE4            5	0.3133
-o -c -s4   77.510     121.150	SOURCE3            1
-o -c -s6   78.060     119.450	SOURCE3            1
-o -c -s    86.330     120.440	SOURCE3            2	0.0000
-o -c -sh   81.240     121.410	SOURCE3            4	1.4052
-os-c -os   76.450     111.380	SOURCE4           12	0.8309
-o -c -ss   81.780     122.290	SOURCE3            7	1.9240
-os-c -s    83.310     125.030	SOURCE4           18	0.9978
-os-c -ss   83.910     113.630	SOURCE4            5	0.7367
-o -c -sx   76.880     121.150	SOURCE3            5	3.6452
-o -c -sy   78.310     119.320	SOURCE3            5	2.4495
-p2-c -p2   58.960     113.750	SOURCE3            1
-p3-c -p3   58.400     118.040	SOURCE3            1	0.0000
-p3-c -py   67.140      90.080	SOURCE3            1	0.0000
-p5-c -p5   57.080     123.760	SOURCE3            1
-ca-cp-ca   67.250     118.330	SOURCE4          521	0.6228
-ca-cp-cp   64.140     121.140	SOURCE4          979	1.4462
-ca-cp-na   68.850     119.430	SOURCE4           21	0.6591
-ca-cp-nb   69.270     121.650	SOURCE4           63	0.6564
-cp-cp-cp   72.200      90.000	SOURCE3            4	0.0000
-cp-cp-cq   62.640     124.480	SOURCE4            5	1.9038
-cp-cp-nb   68.050     116.600	SOURCE4           88	1.1887
-pe-c -pe   58.620     113.770	SOURCE3            1	0.0000
-pf-c -pf   58.620     113.770	SOURCE3            1	same_as_pe-c-pe
-nb-cp-nb   71.310     125.720	SOURCE4            5	0.6674
-py-c -py   57.520     123.800	SOURCE3            1	0.0000
-ca-cq-ca   67.000     118.240	SOURCE4            5	0.2181
-ca-cq-cq   64.220     120.410	SOURCE4           12	1.4029
-ca-cq-nb   69.270     121.650	SOURCE4           63	same as ca-cp-nb
-cp-cq-cq   62.640     124.470	SOURCE4            5	1.0864
-cq-cq-cq   72.200      90.000	SOURCE3            4	0.0000
-cq-cq-nb   68.050     116.600	SOURCE4           88	same as cp-cp-nb
-s4-c -s4   98.110     108.810	SOURCE3            1
-s6-c -s6   95.130     115.750	SOURCE3            1
-sh-c -sh  100.060     115.330	SOURCE3            1	0.0000
-s -c -s   104.130     120.400	SOURCE3            2	1.2766
-s -c -sh   99.770     122.760	SOURCE4           11	1.5734
-s -c -ss   99.130     125.900	SOURCE3            1	0.0000
-ss-c -ss  102.180     113.000	SOURCE3            1	0.0000
-sx-c -sx   97.340     108.800	SOURCE3            1	0.0000
-sy-c -sy   95.370     115.780	SOURCE3            1	0.0000
-c2-cu-cx   58.560     148.210	SOURCE4            6	1.8305
-c -cu-cu   94.970      62.600	SOURCE2            1	0.0000
-cu-cu-cx  100.970      50.800	SOURCE2            1	0.0000
-cu-cu-ha   46.110     147.730	SOURCE2            3	2.0950
-cv-cv-cy   73.280      94.170	SOURCE3            2	0.0000
-cv-cv-ha   47.300     133.700	SOURCE3            2	0.0000
-cx-cv-cx   84.660      63.900	SOURCE2            1	0.0000
-cy-cv-ha   42.890     132.140	SOURCE3            2	0.0000
-c1-cx-cx   63.100     120.660	SOURCE4            9	0.9067
-c2-cx-cx   62.330     120.540	SOURCE4           51	2.2377
-c2-cx-h1   46.630     115.780	SOURCE4            8	0.2332
-c2-cx-hc   46.770     115.100	SOURCE4           12	0.7463
-c2-cx-os   67.140     116.170	SOURCE4           14	1.2782
-c3-cx-c3   63.000     114.480	SOURCE4           46	1.9627
-c3-cx-cx   61.820     120.060	SOURCE4          448	2.1467
-c3-cx-h1   45.870     115.420	SOURCE4           89	1.1096
-c3-cx-hc   46.120     114.160	SOURCE4           85	1.1118
-c3-cx-n3   64.310     118.500	SOURCE4           17	2.4897
-c3-cx-os   66.570     115.500	SOURCE4          161	1.3016
-ca-cx-cx   61.860     122.180	SOURCE4           65	1.6898
-ca-cx-h1   46.810     114.570	SOURCE4            7	0.6498
-ca-cx-hc   47.050     113.410	SOURCE4           18	0.7843
-ca-cx-oh   69.250     112.930	SOURCE3            1	0.0000
-ca-cx-os   66.420     118.500	SOURCE4            6	0.7514
-c -cx-c3   62.910     116.930	SOURCE4           18	1.8253
-cc-cx-cx   63.040     118.970	SOURCE4           30	0.7725
-cc-cx-hc   47.440     113.840	SOURCE4           15	0.6682
-c -cx-cx   62.960     117.960	SOURCE4          147	1.8483
-cd-cx-cx   62.450     120.460	SOURCE4            9	0.8796
-c -cx-h1   46.270     117.250	SOURCE4           24	0.7935
-c -cx-hc   46.420     116.530	SOURCE4           36	1.2830
-cl-cx-cl   62.910     114.200	SOURCE2            1	0.0000
-cl-cx-cx   60.790     120.100	SOURCE4           15	0.5917
-cl-cx-h1   43.410     111.430	SOURCE3            1	0.0000
-cl-cx-hc   42.580     115.800	SOURCE2            1	0.0000
-c -cx-os   67.250     115.590	SOURCE4           36	0.8227
-cu-cx-cu   91.530      54.600	SOURCE2            1	0.0000
-cu-cx-cx   88.720      58.500	SOURCE4            7	0.1333
-cu-cx-hc   45.490     118.090	SOURCE4            7	1.0126
-cx-cx-cx   87.900      60.000	SOURCE4          681	0.6259
-cx-cx-cy   67.540     100.530	SOURCE3            4	0.0000
-cx-cx-f    64.530     117.930	SOURCE4            7	1.1613
-cx-cx-h1   45.450     119.660	SOURCE3           12	0.4529
-cx-cx-hc   45.790     117.920	SOURCE3           92	1.1927
-cx-cx-hx   45.470     119.620	SOURCE4            9	0.1118
-cx-cx-n3   91.170      59.590	SOURCE4          154	0.3104
-cx-cx-na   62.940     125.850	SOURCE4           16	2.0385
-cx-cx-nh   92.030      59.150	SOURCE4          116	0.6758
-cx-cx-os   93.610      59.070	SOURCE4          306	0.5253
-cy-cx-hc   43.980     125.430	SOURCE3            2	0.0000
-f -cx-f    70.610     106.900	SOURCE2            2	1.4000
-f -cx-h1   50.350     111.680	SOURCE3            1	0.0000
-f -cx-hc   50.220     112.300	SOURCE2            1	0.0000
-h1-cx-h1   38.380     115.450	SOURCE4          230	0.3302
-h1-cx-n3   47.970     116.430	SOURCE4          173	1.4531
-h1-cx-n    49.060     115.420	SOURCE4           12	1.0443
-h1-cx-na   49.960     108.670	SOURCE4            8	1.6134
-h1-cx-nh   48.500     116.320	SOURCE4          151	1.0310
-h1-cx-os   50.010     115.170	SOURCE3            8	0.0226
-h2-cx-h2   37.870     119.430	SOURCE3            1	0.0000
-h2-cx-n2   47.550     117.180	SOURCE3            4	0.0000
-hc-cx-hc   38.580     114.470	SOURCE3           19	0.3295
-hc-cx-os   50.250     114.100	SOURCE2            1	0.0000
-hx-cx-n4   47.620     114.470	SOURCE4            8	0.1059
-n2-cx-n2  102.060      50.160	SOURCE3            1	0.0000
-n -cx-oh   70.160     119.750	SOURCE3            2	0.0000
-n -cx-os   92.710      65.980	SOURCE3            1	0.0000
-oh-cx-oh   76.670     107.850	SOURCE3            1	0.0000
-oh-cx-os   71.640     118.120	SOURCE3            4	1.3581
-os-cx-os   70.900     115.840	SOURCE4            7	2.0760
-c2-cy-cy   66.570     100.400	SOURCE2            1	0.0000
-c3-cy-c3   63.190     111.580	SOURCE4           15	1.0060
-c3-cy-cy   60.760     118.700	SOURCE4          293	1.8510
-c3-cy-h1   46.160     111.770	SOURCE4          119	0.4412
-c3-cy-hc   46.210     111.550	SOURCE3            5	0.6276
-c3-cy-n3   65.280     112.920	SOURCE3            2	0.0000
-c3-cy-n    68.320     104.050	SOURCE4          122	0.5745
-c3-cy-os   66.990     111.960	SOURCE4           11	1.0668
-c -cy-c3   61.780     116.720	SOURCE4          129	0.5236
-cc-cy-cy   60.440     121.790	SOURCE4            6	0.2155
-c -cy-cy   71.810      84.990	SOURCE4          263	0.6952
-cd-cy-cy   60.650     120.880	SOURCE4           13	0.5333
-ce-cy-h2   45.500     117.250	SOURCE4           17	0.5351
-ce-cy-n    74.690      88.020	SOURCE4           14	0.1416
-ce-cy-ss   74.010     121.330	SOURCE4           13	0.1599
-c -cy-h1   45.890     113.100	SOURCE4           71	0.7655
-c -cy-hc   45.750     113.850	SOURCE3            8	0.2067
-cl-cy-cy   61.910     112.000	SOURCE3            2	0.0000
-cl-cy-h1   44.060     106.590	SOURCE3            1	0.0000
-cl-cy-hc   42.600     114.000	SOURCE2            1	0.0000
-c -cy-n    64.320     117.390	SOURCE4           70	1.0742
-c -cy-os   66.270     114.420	SOURCE4            6	1.2052
-cv-cy-cy   71.460      86.670	SOURCE4            6	1.1600
-cv-cy-hc   46.060     114.470	SOURCE4            7	0.4307
-cx-cy-cy   66.080     101.230	SOURCE3            4	0.0000
-cx-cy-hc   45.250     118.300	SOURCE2            3	5.7799
-cy-cy-cy   70.160      87.610	SOURCE3           32	1.5407
-cy-cy-f    64.550     112.870	SOURCE4           13	1.6772
-cy-cy-h1   44.870     114.840	SOURCE3           20	2.5651
-cy-cy-h2   44.510     116.770	SOURCE4           83	0.8683
-cy-cy-hc   44.820     115.140	SOURCE3          114	0.8364
-cy-cy-n3   73.470      87.580	SOURCE3            4	0.6135
-cy-cy-n    65.220     112.130	SOURCE3           31	2.0700
-cy-cy-na   63.370     119.700	SOURCE4            9	0.3333
-cy-cy-oh   66.000     114.190	SOURCE3            4	0.0000
-cy-cy-os   66.410     111.770	SOURCE4           18	2.1334
-cy-cy-s6   74.590     117.460	SOURCE4            7	1.2423
-cy-cy-ss   74.450     118.180	SOURCE4           55	0.9860
-h1-cy-h1   39.010     109.720	SOURCE3            6	0.8087
-h1-cy-n3   48.210     113.360	SOURCE3            6	1.4509
-h1-cy-n    49.100     111.180	SOURCE4          141	0.5848
-h1-cy-oh   50.890     111.490	SOURCE3            2	0.0000
-h1-cy-os   50.530     110.940	SOURCE3            8	0.6522
-h1-cy-s6   51.950     112.570	SOURCE4            5	1.2943
-h2-cy-n    48.420     114.440	SOURCE4           88	0.7114
-h2-cy-os   50.970     109.190	SOURCE4            6	0.4162
-h2-cy-s6   53.300     106.850	SOURCE4            6	0.3975
-h2-cy-ss   52.700     109.730	SOURCE4           92	0.7424
-hc-cy-hc   39.240     109.040	SOURCE3           28	0.5962
-n -cy-os   71.620     107.500	SOURCE4            9	2.3773
-n -cy-s6   82.570     103.450	SOURCE4            6	0.7197
-n -cy-ss   82.030     105.120	SOURCE4           69	0.3987
-nh-cz-nh   72.970     120.170	SOURCE4           26	0.3964
-br-n1-c1   51.100     180.000	HF/6-31G*          1
-c1-n1-c1   64.910     179.920	HF/6-31G*          1
-c1-n1-c2   60.250     177.730	HF/6-31G*          1
-c1-n1-c3   54.830     180.000	HF/6-31G*          1
-c1-n1-ca   56.970     179.990	HF/6-31G*          1
-c1-n1-cl   53.870     179.950	HF/6-31G*          1
-c1-n1-f    55.860     179.960	HF/6-31G*          1
-c1-n1-hn   45.620     179.980	HF/6-31G*          1
-c1-n1-i    46.230     179.950	HF/6-31G*          1
-c1-n1-n1   66.890     180.000	HF/6-31G*          1
-c1-n1-n2   65.700     171.560	HF/6-31G*          1
-c1-n1-n3   60.690     175.590	HF/6-31G*          1
-c1-n1-n4   59.680     179.690	HF/6-31G*          1
-c1-n1-na   59.950     180.000	HF/6-31G*          1
-c1-n1-nh   60.880     176.350	HF/6-31G*          1
-c1-n1-o    62.620     179.950	HF/6-31G*          1
-c1-n1-oh   62.880     174.310	HF/6-31G*          1
-c1-n1-os   62.150     176.610	HF/6-31G*          1
-c1-n1-p2   53.810     172.830	HF/6-31G*          1
-c1-n1-p3   54.260     173.510	HF/6-31G*          1
-c1-n1-p4   53.620     173.640	HF/6-31G*          1
-c1-n1-p5   56.480     177.280	HF/6-31G*          1
-c1-n1-s2   76.360     178.110	HF/6-31G*          1
-c1-n1-s4   69.870     169.600	HF/6-31G*          1
-c1-n1-s    67.470     179.990	HF/6-31G*          1
-c1-n1-s6   78.230     175.920	HF/6-31G*          1
-c1-n1-sh   70.520     174.250	HF/6-31G*          1
-c1-n1-ss   70.160     176.060	HF/6-31G*          1
-c2-n1-n1   61.580     180.000	HF/6-31G*          1
-c2-n1-o    73.090     116.940	SOURCE3            2	0.0060
-c2-n1-s    81.900     118.000	SOURCE3            2	0.0121
-c3-n1-n1   56.300     180.000	HF/6-31G*          1
-ca-n1-n1   58.540     180.000	HF/6-31G*          1
-ce-n1-o    71.350     122.400	SOURCE3            1	same_as_cf-n1-o
-ce-n1-s    82.090     117.340	SOURCE3            1	same_as_cf-n1-s
-cf-n1-o    71.060     122.400	SOURCE3            1	0.0000
-cf-n1-s    81.960     117.340	SOURCE3            1	0.0000
-cl-n1-n1   55.230     179.940	HF/6-31G*          1
-f -n1-n1   57.390     179.930	HF/6-31G*          1
-hn-n1-n1   47.140     179.910	HF/6-31G*          1
-i -n1-n1   47.260     179.940	HF/6-31G*          1
-n1-n1-n1   68.970     179.970	HF/6-31G*          1
-n1-n1-n2   67.650     171.570	HF/6-31G*          1
-n1-n1-n3   62.490     175.090	HF/6-31G*          1
-n1-n1-n4   61.310     179.910	HF/6-31G*          1
-n1-n1-na   61.630     179.970	HF/6-31G*          1
-n1-n1-nh   62.660     176.000	HF/6-31G*          1
-n1-n1-o    64.430     179.940	HF/6-31G*          1
-n1-n1-oh   64.780     173.770	HF/6-31G*          1
-n1-n1-os   64.010     176.120	HF/6-31G*          1
-n1-n1-p2   54.850     174.710	HF/6-31G*          1
-n1-n1-p3   55.500     174.270	HF/6-31G*          1
-n1-n1-s    69.160     180.000	SOURCE3            1	0.0000
-n1-n1-sh   72.150     175.070	HF/6-31G*          1
-n1-n1-ss   72.040     175.610	HF/6-31G*          1
-o -n1-p2   66.900     116.050	SOURCE3            1	0.0000
-p2-n1-s    80.340     119.930	SOURCE3            1	0.0000
-br-n2-br   63.890     106.600	SOURCE3            1
-br-n2-c2   59.130     112.400	SOURCE3            1	0.0000
-br-n2-n2   61.080     110.420	SOURCE3            1	0.0000
-br-n2-o    60.100     114.470	SOURCE3            1	0.0000
-br-n2-p2   63.250     111.030	SOURCE3            1	0.0000
-br-n2-s    78.980     115.780	SOURCE3            1	0.0000
-c1-n2-c1   74.410     121.100	SOURCE3            1
-c1-n2-c3   58.670     151.880	SOURCE3            4	15.8282
-c1-n2-cl   59.530     118.800	SOURCE2            1	0.0000
-c1-n2-hn   51.470     126.500	SOURCE2            3	7.6267
-c1-n2-n2   76.750     113.400	SOURCE3            1
-c1-n2-o    79.200     113.590	SOURCE3            1
-c1-n2-p2   66.970     119.570	SOURCE3            1
-c1-n2-s    88.340     117.670	SOURCE3            1
-c2-n2-c2   70.760     118.180	SOURCE3            1
-c2-n2-c3   66.130     115.300	SOURCE3            8	4.2940
-c2-n2-ca   69.830     119.940	SOURCE3            1
-c2-n2-cl   60.950     112.640	SOURCE3            1	0.0000
-c2-n2-f    68.300     108.140	SOURCE3            1	0.0000
-c2-n2-hn   52.630     110.330	SOURCE3            9	0.6498
-c2-n2-i    51.860     114.740	SOURCE3            2	0.0139
-c2-n2-n1   75.450     115.090	HF/6-31G*          1
-c2-n2-n2   77.940     103.590	SOURCE3            2	0.0000
-c2-n2-n3   71.340     118.140	SOURCE3            1
-c2-n2-n4   62.390     112.220	SOURCE3            3	0.0406
-c2-n2-n    70.160     117.980	SOURCE4           11	0.9019
-c2-n2-na   70.350     117.580	SOURCE3            8	1.6671
-c2-n2-nh   70.710     117.610	SOURCE3            6	3.2642
-c2-n2-no   64.220     111.540	SOURCE3            1	0.0000
-c2-n2-o    75.470     116.940	SOURCE3            1
-c2-n2-oh   72.080     110.890	SOURCE4           22	1.2709
-c2-n2-os   71.830     110.510	SOURCE4           13	0.7888
-c2-n2-p2   67.180     116.000	SOURCE3            1
-c2-n2-p3   61.270     119.300	SOURCE3            3	2.8489
-c2-n2-p4   62.640     118.770	SOURCE3            1
-c2-n2-s4   86.210     112.290	SOURCE3            1
-c2-n2-s6   87.140     116.240	SOURCE3            1
-c2-n2-s    86.900     118.000	SOURCE3            1
-c2-n2-sh   79.840     115.480	SOURCE3            1	0.0000
-c2-n2-ss   82.230     118.040	SOURCE3            4	2.2804
-c3-n2-c3   63.760     110.700	SOURCE3            1
-c3-n2-ca   65.970     114.950	SOURCE4            5	0.9744
-c3-n2-ce   65.370     118.520	SOURCE4          113	1.6475
-c3-n2-cf   65.320     118.690	SOURCE4           10	1.2155
-c3-n2-hn   45.180     118.400	SOURCE3            1
-c3-n2-n1   68.640     116.200	SOURCE4           12	0.5407
-c3-n2-n2   69.290     111.180	SOURCE3            7	0.4349
-c3-n2-nh   68.080     109.990	SOURCE3            1	0.0000
-c3-n2-o    70.290     112.400	SOURCE2            1	0.0000
-c3-n2-p2   64.870     114.210	SOURCE3            2	2.2772
-c3-n2-s6   83.890     113.840	SOURCE3            1	0.0000
-c3-n2-s    83.150     116.720	SOURCE3            1	0.0000
-ca-n2-ca   71.790     112.200	SOURCE3            1
-ca-n2-hn   50.010     120.000	SOURCE3            1
-ca-n2-n2   74.000     113.530	SOURCE3            1
-ca-n2-o    75.260     116.000	SOURCE2            1	0.0000
-ca-n2-p2   66.400     118.110	SOURCE3            1
-ca-n2-s    85.850     120.110	SOURCE3            1
-c -n2-c2   66.220     120.970	SOURCE3            1
-c -n2-c    62.710     123.800	SOURCE3            1
-c -n2-ca   66.050     120.500	SOURCE3            1
-cc-n2-cl   60.100     115.790	SOURCE3            1	same_as_cd-n2-cl
-cc-n2-hn   52.300     111.140	SOURCE4           12	0.8109
-cc-n2-na   72.990     108.920	SOURCE4            9	1.6245
-cc-n2-nh   70.350     118.470	SOURCE4            6	1.7995
-cd-n2-cl   60.110     115.790	SOURCE3            1	0.0000
-cd-n2-hn   52.630     110.090	SOURCE4            8	0.6980
-ce-n2-hn   52.730     111.120	SOURCE4           68	0.2440
-ce-n2-n    70.330     118.090	SOURCE4           92	1.1048
-ce-n2-nh   70.640     118.550	SOURCE4           52	1.1425
-ce-n2-o    77.370     112.160	SOURCE3            1
-ce-n2-oh   71.450     113.480	SOURCE4           36	1.7049
-ce-n2-os   71.290     112.780	SOURCE4           33	0.8683
-ce-n2-s    87.710     116.280	SOURCE3            1
-cf-n2-hn   53.860     106.500	SOURCE3            1	same_as_ce-n2-hn
-cf-n2-n    70.490     117.550	SOURCE4            9	0.7822
-cf-n2-nh   70.490     119.080	SOURCE3            2	same_as_ce-n2-nh
-cf-n2-o    77.370     112.160	SOURCE3            1	same_as_ce-n2-o
-cf-n2-oh   72.610     109.870	SOURCE3            1	same_as_ce-n2-oh
-cf-n2-os   70.950     113.870	SOURCE4            7	0.6449
-cf-n2-s    87.710     116.280	SOURCE3            1	same_as_ce-n2-s
-cl-n2-n1   63.750     108.700	SOURCE2            1	0.0000
-cl-n2-n2   63.120     110.470	SOURCE3            1	0.0000
-cl-n2-o    62.610     114.030	SOURCE3            1
-cl-n2-p2   62.850     112.980	SOURCE3            1	0.0000
-cl-n2-s    79.610     115.770	SOURCE3            1	0.0000
-cx-n2-n2   90.460      64.920	SOURCE3            2	0.0000
-f -n2-n2   68.290     114.600	SOURCE2            1	0.0000
-f -n2-o    71.170     110.100	SOURCE2            1	0.0000
-f -n2-p2   66.600     107.100	SOURCE3            1	0.0000
-f -n2-s    84.970     110.730	SOURCE3            1	0.0000
-hn-n2-hn   38.610     120.000	SOURCE3            1
-hn-n2-n1   55.330     114.100	SOURCE2            1	0.0000
-hn-n2-n2   55.840     105.010	SOURCE3           19	1.5183
-hn-n2-ne   54.690     108.560	SOURCE3           29	5.5708
-hn-n2-nf   54.690     108.560	SOURCE3           29	same_as_hn-n2-ne
-hn-n2-o    57.610     107.370	SOURCE3            1	0.0000
-hn-n2-p2   46.310     112.090	SOURCE3           18	4.0663
-hn-n2-p4   43.060     111.330	SOURCE3            1	0.0000
-hn-n2-p5   44.500     122.340	SOURCE3            1	0.0000
-hn-n2-pe   48.420     111.410	SOURCE3           20	4.9895
-hn-n2-pf   48.420     111.410	SOURCE3           20	same_as_hn-n2-pe
-hn-n2-s2   61.190     115.800	SOURCE2            1	0.0000
-hn-n2-s4   58.650     111.210	SOURCE3            1	0.0000
-hn-n2-s    62.150     108.170	SOURCE3            1	0.0000
-hn-n2-s6   60.520     112.590	SOURCE3            2	0.0000
-i -n2-n2   53.710     111.790	SOURCE3            1	0.0000
-i -n2-o    52.330     116.820	SOURCE3            1	0.0000
-i -n2-p2   57.140     113.260	SOURCE3            1	0.0000
-i -n2-s    71.310     116.850	SOURCE3            1	0.0000
-n1-n2-n1   80.820     112.000	HF/6-31G*          1
-n2-n2-n1   62.280     180.000	dac_for_azides     0
-n2-n2-n2   78.200     109.490	SOURCE3            2	0.0000
-n2-n2-n3   76.590     108.880	SOURCE3            1
-n2-n2-n4   65.780     106.450	SOURCE3            1	0.0000
-n2-n2-na   74.180     112.230	SOURCE3            1
-n2-n2-nh   74.760     111.700	SOURCE3            5	0.3475
-n2-n2-no   67.680     105.970	SOURCE3            1	0.0000
-n2-n2-o    80.170     110.430	SOURCE3            1
-n2-n2-oh   74.020     111.510	SOURCE3            1	0.0000
-n2-n2-os   74.690     108.380	SOURCE3            1	0.0000
-n2-n2-p2   71.160     109.150	SOURCE3            1
-n2-n2-p3   64.580     113.050	SOURCE3            1	0.0000
-n2-n2-p4   64.290     118.770	SOURCE3            1
-n2-n2-p5   70.950     110.460	SOURCE3            1
-n2-n2-s4   90.620     107.300	SOURCE3            1
-n2-n2-s6   91.570     111.250	SOURCE3            1
-n2-n2-s    90.160     115.910	SOURCE3            1
-n2-n2-sh   83.540     111.100	SOURCE3            1	0.0000
-n2-n2-ss   86.650     112.140	SOURCE3            1	0.0000
-n3-n2-n3   72.950     115.070	SOURCE3            1
-n3-n2-o    76.860     114.000	SOURCE2            1	0.0000
-n3-n2-p2   68.490     115.340	SOURCE3            1
-n3-n2-s    88.540     117.130	SOURCE3            1
-n4-n2-n4   59.970     106.700	SOURCE3            1
-n4-n2-o    64.860     112.200	SOURCE3            1	0.0000
-n4-n2-p2   62.840     113.070	SOURCE3            1	0.0000
-n4-n2-s    79.030     118.500	SOURCE3            1	0.0000
-na-n2-na   73.470     107.000	SOURCE3            1
-na-n2-o    75.740     113.090	SOURCE3            1	0.0000
-na-n2-p2   66.830     119.160	SOURCE3            1	0.0000
-na-n2-s    87.260     118.260	SOURCE3            1	0.0000
-ne-n2-nh   74.080     113.250	SOURCE4           11	0.7711
-ne-n2-o    79.970     110.310	SOURCE3            1
-ne-n2-s    89.910     116.220	SOURCE3            1
-nf-n2-nh   74.690     111.380	SOURCE3            1	same_as_ne-n2-nh
-nf-n2-o    79.970     110.310	SOURCE3            1	same_as_ne-n2-o
-nf-n2-s    89.910     116.220	SOURCE3            1	same_as_ne-n2-s
-nh-n2-nh   69.670     121.200	SOURCE3            1
-nh-n2-o    76.020     113.600	SOURCE4           13	1.0945
-nh-n2-p2   67.100     118.830	SOURCE3            2	0.1024
-nh-n2-s    88.040     116.900	SOURCE3            2	0.2276
-n -n2-n2   75.480     108.180	SOURCE4            8	0.3496
-n -n2-o    74.990     115.100	SOURCE4           31	0.2796
-no-n2-no   62.810     103.700	SOURCE3            1
-no-n2-o    70.400     100.760	SOURCE3            1	0.0000
-no-n2-p2   64.250     111.950	SOURCE3            1	0.0000
-n -n2-p2   67.320     117.300	SOURCE3            1	0.0000
-n -n2-s    88.140     115.740	SOURCE3            1	0.0000
-oh-n2-oh   74.840     101.700	SOURCE3            1
-oh-n2-p2   67.990     115.110	SOURCE3            1	0.0000
-oh-n2-s    87.990     116.080	SOURCE3            1	0.0000
-o -n2-o    81.020     115.370	SOURCE3            1
-o -n2-oh   75.560     112.150	SOURCE2            2	1.4500
-o -n2-os   75.730     110.350	SOURCE3            2	0.0042
-o -n2-p2   70.040     116.080	SOURCE3            1
-o -n2-p3   65.080     113.430	SOURCE3            1	0.0000
-o -n2-p4   67.340     110.610	SOURCE3            1
-o -n2-p5   72.480     109.110	SOURCE3            1
-o -n2-pe   67.310     134.560	SOURCE3            1
-o -n2-pf   67.310     134.560	SOURCE3            1	same_as_o-n2-pe
-o -n2-s4   91.280     108.910	SOURCE3            1
-o -n2-s6   93.100     111.340	SOURCE3            1
-o -n2-s    91.240     117.180	SOURCE3            1
-o -n2-sh   82.970     114.980	SOURCE3            1	0.0000
-os-n2-os   71.250     110.290	SOURCE3            1
-os-n2-p2   69.290     110.200	SOURCE3            1	0.0000
-o -n2-ss   86.560     115.340	SOURCE3            1	0.0000
-os-n2-s    89.190     112.230	SOURCE3            1	0.0000
-p2-n2-p2   66.870     116.800	SOURCE3            1
-p2-n2-p3   61.450     124.480	SOURCE3            1	0.0000
-p2-n2-p4   61.350     128.370	SOURCE3            1
-p2-n2-p5   65.160     123.470	SOURCE3            1
-p2-n2-s4   86.260     112.100	SOURCE3            1
-p2-n2-s6   86.440     115.700	SOURCE3            1
-p2-n2-s    85.910     117.840	SOURCE3            1
-p2-n2-sh   80.450     118.450	SOURCE3            1	0.0000
-p2-n2-ss   82.010     120.430	SOURCE3            1	0.0000
-p3-n2-p3   59.930     120.400	SOURCE3            1
-p3-n2-s    80.080     120.860	SOURCE3            1	0.0000
-p4-n2-s    77.830     131.840	SOURCE3            1
-p5-n2-p5   66.060     120.600	SOURCE3            1
-p5-n2-s    85.340     119.890	SOURCE3            1
-pe-n2-s    88.590     115.730	SOURCE3            1
-pf-n2-s    88.590     115.730	SOURCE3            1	same_as_pe-n2-s
-s4-n2-s4  105.720     119.180	SOURCE3            1
-s4-n2-s6  107.600     119.180	SOURCE3            1
-s6-n2-s6  109.720     119.180	SOURCE3            1
-sh-n2-sh   96.030     123.930	SOURCE3            1
-sh-n2-ss   98.240     123.930	SOURCE3            1
-s -n2-s   109.670     120.880	SOURCE3            1
-s -n2-s4  110.840     113.000	SOURCE3            1
-s -n2-s6  109.880     119.610	SOURCE3            1
-s -n2-sh  101.850     122.050	SOURCE3            1	0.0000
-s -n2-ss  106.640     118.190	SOURCE3            1	0.0000
-ss-n2-ss  100.790     123.930	SOURCE3            1
-br-n3-br   66.540     107.150	SOURCE3            1	0.0000
-br-n3-c3   62.700     106.930	SOURCE3            2	0.0000
-c1-n3-c1   64.090     123.340	SOURCE3            1
-c1-n3-f    68.220     104.700	SOURCE2            1	0.0000
-c1-n3-hn   47.740     118.310	SOURCE3            1
-c1-n3-o    70.010     116.630	SOURCE3            1
-c2-n3-c2   66.220     124.680	SOURCE3            1
-c2-n3-hn   49.110     119.380	SOURCE3            1
-c3-n3-c3   64.010     110.900	SOURCE3           40	2.3048
-c3-n3-cl   62.170     107.230	SOURCE3            3	0.3673
-c3-n3-cx   62.450     116.320	SOURCE4           24	0.5119
-c3-n3-cy   61.690     118.260	SOURCE4           14	0.8788
-c3-n3-f    66.810     103.130	SOURCE3            2	0.0000
-c3-n3-hn   47.130     109.920	SOURCE3          120	2.2590
-c3-n3-i    56.980     108.480	SOURCE3            2	0.0000
-c3-n3-n2   66.230     118.750	SOURCE2            2	2.6500
-c3-n3-n3   66.760     108.150	SOURCE3           15	1.3999
-c3-n3-n4   67.180     109.650	SOURCE3            3	0.1146
-c3-n3-n    66.670     111.750	SOURCE4           50	1.6777
-c3-n3-nh   66.370     111.890	SOURCE4           21	1.3006
-c3-n3-no   66.020     111.270	SOURCE3            1	0.0000
-c3-n3-o    68.680     113.310	SOURCE3            5	8.9081
-c3-n3-oh   69.070     106.140	SOURCE4           14	1.1040
-c3-n3-os   68.480     104.950	SOURCE4            9	0.9687
-c3-n3-p3   59.890     121.930	SOURCE3            3	5.6009
-c3-n3-p5   62.050     119.810	SOURCE4           58	1.8367
-c3-n3-s4   77.770     112.910	SOURCE3            3	0.8983
-c3-n3-s6   80.590     116.570	SOURCE4           73	1.8772
-c3-n3-s    77.780     110.020	SOURCE3            1	0.0000
-c3-n3-sh   78.550     112.700	SOURCE3            1	0.0000
-c3-n3-ss   77.950     116.010	SOURCE3            3	1.1944
-c3-n3-sy   79.010     115.270	SOURCE4          108	1.7647
-cl-n3-cl   61.850     108.280	SOURCE3            1	0.0000
-cl-n3-hn   42.590     104.390	SOURCE3            2	0.0000
-cl-n3-n3   63.750     107.650	SOURCE3            1	0.0000
-cx-n3-cx   86.390      60.710	SOURCE4           57	0.2359
-cx-n3-hn   47.150     109.570	SOURCE4           26	0.7439
-cx-n3-p5   62.150     119.320	SOURCE4           71	1.1948
-cx-n3-py   60.630     121.750	SOURCE4           10	1.0295
-cy-n3-cy   70.040      90.870	SOURCE4           10	0.5777
-cy-n3-hn   46.250     112.120	SOURCE4            9	1.9058
-f -n3-f    67.710     102.220	SOURCE2            4	0.7562
-f -n3-hn   50.780      99.800	SOURCE2            1	0.0000
-hn-n3-hn   41.300     107.130	SOURCE3           44	1.9687
-hn-n3-i    35.430     109.980	SOURCE3            2	0.0000
-hn-n3-n1   52.050     110.170	HF/6-31G*          1
-hn-n3-n2   51.400     115.940	SOURCE3            1
-hn-n3-n3   50.160     103.980	SOURCE3           18	1.8593
-hn-n3-n4   50.870     106.400	SOURCE3            5	0.5863
-hn-n3-n    51.020     106.570	SOURCE3            6	1.0767
-hn-n3-na   50.320     107.890	SOURCE3            1
-hn-n3-nh   50.440     107.390	SOURCE3           11	1.6294
-hn-n3-no   50.250     104.780	SOURCE3            3	1.1126
-hn-n3-o    53.140     113.320	SOURCE3            3	4.3945
-hn-n3-oh   53.080     101.110	SOURCE3            4	0.9921
-hn-n3-os   51.670     100.920	SOURCE3            6	0.7295
-hn-n3-p2   42.850     120.260	SOURCE3            1
-hn-n3-p3   41.820     116.890	SOURCE3            9	3.8816
-hn-n3-p4   43.440     113.050	SOURCE3            2	0.0000
-hn-n3-p5   44.280     113.680	SOURCE3            6	2.1781
-hn-n3-s4   53.750     108.930	SOURCE3            7	1.7819
-hn-n3-s    52.560     109.470	SOURCE3            1
-hn-n3-s6   58.300     109.330	SOURCE4           86	0.9610
-hn-n3-sh   54.580     108.670	SOURCE3            3	2.5025
-hn-n3-ss   54.880     109.850	SOURCE3            5	2.3215
-hn-n3-sy   55.880     109.490	SOURCE4          278	0.7897
-i -n3-i    60.040     111.270	SOURCE3            1	0.0000
-n1-n3-n1   72.400     113.210	HF/6-31G*          1
-n2-n3-n2   71.820     118.730	SOURCE3            1
-n2-n3-o    74.130     114.910	SOURCE3            1
-n3-n3-n3   69.570     105.710	SOURCE3            3	0.3561
-n4-n3-n4   69.040     113.480	SOURCE3            1	0.0000
-n4-n3-nh   70.910     107.140	SOURCE3            1
-na-n3-na   69.210     112.000	SOURCE3            1
-nh-n3-nh   70.750     107.150	SOURCE3            1	0.0000
-n -n3-n    70.250     110.550	SOURCE3            1	0.0000
-no-n3-no   67.040     115.260	SOURCE3            1	0.0000
-oh-n3-oh   72.790     107.180	SOURCE3            1	0.0000
-o -n3-o    71.890     126.140	SOURCE3            1
-o -n3-p2   66.640     117.020	SOURCE3            1
-o -n3-p4   65.880     116.650	SOURCE3            1
-o -n3-s4   81.710     114.090	SOURCE3            1
-o -n3-s6   87.090     113.800	SOURCE3            1
-o -n3-s    78.520     119.810	SOURCE3            1
-os-n3-os   70.790     106.520	SOURCE3            1	0.0000
-p2-n3-p2   60.890     130.130	SOURCE3            1
-p3-n3-p3   61.530     118.740	SOURCE3            3	3.3755
-p4-n3-p4   63.370     116.350	SOURCE3            1
-p5-n3-p5   63.830     119.420	SOURCE3            1	0.0000
-s4-n3-s4   96.310     120.020	SOURCE3            1	0.0000
-s4-n3-s6   99.300     120.950	SOURCE3            1
-s6-n3-s6  101.380     126.130	SOURCE3            1	0.0000
-sh-n3-sh   98.100     118.630	SOURCE3            1	0.0000
-sh-n3-ss   98.150     119.670	SOURCE3            1
-s -n3-s    90.470     131.360	SOURCE3            1	0.0000
-ss-n3-ss   98.680     119.570	SOURCE3            1	0.0000
-br-n4-br   65.140     114.820	SOURCE3            1	0.0000
-br-n4-hn   41.380     108.440	SOURCE3            7	0.5630
-c1-n4-c1   65.530     113.870	SOURCE3            1	0.0000
-c1-n4-hn   48.620     110.190	SOURCE3            7	1.0847
-c2-n4-c2   63.010     112.580	SOURCE3            1	0.0000
-c2-n4-c3   63.100     110.960	SOURCE4           13	2.4632
-c2-n4-hn   46.430     111.360	SOURCE3           13	1.2672
-c3-n4-c3   62.840     110.640	SOURCE3           13	1.3060
-c3-n4-ca   63.610     110.400	SOURCE4           46	1.4643
-c3-n4-cc   62.840     111.090	SOURCE4            7	0.7065
-c3-n4-cl   62.270     108.040	SOURCE3            3	0.0000
-c3-n4-hn   46.190     110.110	SOURCE3          100	1.3136
-c3-n4-n3   66.730     108.720	SOURCE3            2	0.0000
-c3-n4-n4   63.720     114.070	SOURCE3            4	0.0000
-c3-n4-n    66.200     109.260	SOURCE4            7	1.9859
-c3-n4-nh   64.760     111.730	SOURCE3            1	0.0000
-c3-n4-no   65.250     109.080	SOURCE3            1	0.0000
-c3-n4-o    67.250     111.660	SOURCE3            1	0.0000
-c3-n4-oh   65.900     113.730	SOURCE3            1	0.0000
-c3-n4-os   67.380     107.420	SOURCE3            3	3.5920
-c3-n4-p2   56.830     112.520	SOURCE3            1	0.0000
-c3-n4-p3   58.790     110.730	SOURCE3            3	2.1084
-c3-n4-p5   59.350     113.220	SOURCE3            3	0.4021
-c3-n4-s4   72.410     108.230	SOURCE3            3	0.4195
-c3-n4-s6   73.090     111.560	SOURCE3            3	1.8851
-c3-n4-s    74.940     113.550	SOURCE3            1	0.0000
-c3-n4-sh   74.840     115.810	SOURCE3            1	0.0000
-c3-n4-ss   75.510     113.680	SOURCE3            3	1.1405
-ca-n4-ca   63.210     114.480	SOURCE3            1	0.0000
-ca-n4-hn   47.540     108.520	SOURCE3            5	1.1693
-c -n4-c    61.500     108.610	SOURCE3            1	0.0000
-c -n4-hn   44.680     110.860	SOURCE3           10	1.0073
-cl-n4-cl   60.960     114.910	SOURCE3            1	0.0000
-cl-n4-hn   42.500     108.870	SOURCE3            7	0.7719
-f -n4-f    70.470     109.050	SOURCE3            1	0.0000
-f -n4-hn   51.670     108.390	SOURCE3            4	0.0000
-hn-n4-hn   40.520     108.110	SOURCE3          208	1.4126
-hn-n4-i    36.440     108.720	SOURCE3            7	1.2717
-hn-n4-n1   51.790     109.390	HF/6-31G*          1
-hn-n4-n2   42.290     109.680	SOURCE3           19	0.6266
-hn-n4-n3   49.850     110.400	SOURCE3           11	0.7307
-hn-n4-n4   48.090     108.660	SOURCE3           18	1.2967
-hn-n4-n    49.590     109.080	SOURCE3           13	1.6047
-hn-n4-na   49.430     109.380	SOURCE3           25	1.0758
-hn-n4-nh   48.360     109.920	SOURCE3           12	0.7304
-hn-n4-no   49.190     104.380	SOURCE3            2	0.0000
-hn-n4-o    52.090     109.260	SOURCE3            6	2.1203
-hn-n4-oh   51.120     108.090	SOURCE3            6	1.6728
-hn-n4-os   50.150     109.390	SOURCE3           10	1.4403
-hn-n4-p2   37.700     110.500	SOURCE3           25	1.0664
-hn-n4-p3   39.300     109.890	SOURCE3           10	2.3870
-hn-n4-p4   37.650     111.330	SOURCE3            3	0.0000
-hn-n4-p5   40.530     110.000	SOURCE3           10	1.0282
-hn-n4-py   37.420     117.890	SOURCE3            8	0.0000
-hn-n4-s4   46.920     110.100	SOURCE3            6	0.8471
-hn-n4-s    51.970     106.890	SOURCE3            6	1.0775
-hn-n4-s6   48.900     108.940	SOURCE3           10	0.5715
-hn-n4-sh   52.260     108.560	SOURCE3            6	0.8535
-hn-n4-ss   52.080     109.170	SOURCE3           10	0.8455
-i -n4-i    58.990     118.490	SOURCE3            1	0.0000
-n1-n4-n1   72.690     110.670	HF/6-31G*          1
-n2-n4-n2   59.430     108.640	SOURCE3            1	0.0000
-n3-n4-n3   69.790     111.070	SOURCE3            1	0.0000
-n4-n4-n4   65.210     115.490	SOURCE3            1	0.0000
-na-n4-na   66.270     119.600	SOURCE3            1	0.0000
-nh-n4-nh   67.830     109.380	SOURCE3            1	0.0000
-n -n4-n    66.680     118.620	SOURCE3            1	0.0000
-oh-n4-oh   72.250     108.190	SOURCE3            1	0.0000
-o -n4-o    70.280     120.970	SOURCE3            1	0.0000
-os-n4-os   72.460     104.400	SOURCE3            1	0.0000
-p2-n4-p2   55.970     113.910	SOURCE3            2	0.0000
-p3-n4-p3   56.000     121.380	SOURCE3            1	0.0000
-p5-n4-p5   61.270     107.020	SOURCE3            1	0.0000
-py-n4-py   73.000      69.790	SOURCE3            2	0.0000
-s4-n4-s4   87.700     115.430	SOURCE3            1
-s6-n4-s6   92.770     109.510	SOURCE3            1	0.0000
-sh-n4-sh   96.690     112.590	SOURCE3            1	0.0000
-s -n4-s    90.880     124.550	SOURCE3            1	0.0000
-ss-n4-ss   98.130     109.200	SOURCE3            1	0.0000
-br-na-br   60.550     123.000	SOURCE3            1
-br-na-c2   63.610     100.480	SOURCE3            2	1.0536
-br-na-ca   57.150     124.810	SOURCE3            1
-br-na-cc   57.160     124.620	SOURCE3            3	0.5348
-br-na-cd   57.160     124.620	SOURCE3            3	same_as_br-na-cc
-br-na-nc   59.860     119.420	SOURCE3            4	1.6703
-br-na-nd   59.860     119.420	SOURCE3            4	same_as_br-na-nc
-br-na-os   63.920     104.990	SOURCE3            1	0.0000
-br-na-p2   59.980     121.010	SOURCE3            1
-br-na-pc   60.360     120.260	SOURCE3            3	2.1456
-br-na-pd   60.360     120.260	SOURCE3            3	same_as_br-na-pc
-br-na-ss   79.050     112.280	SOURCE3            1	0.0000
-c1-na-c1   67.200     117.200	SOURCE3            1
-c1-na-c2   64.320     125.200	SOURCE3            1
-c1-na-ca   66.540     120.570	SOURCE3            1
-c1-na-cc   65.820     121.350	SOURCE3            6	0.6517
-c1-na-cd   65.820     121.350	SOURCE3            6	0.6517
-c1-na-nc   68.270     120.240	SOURCE3            4	1.6849
-c1-na-nd   68.270     120.240	SOURCE3            4	same_as_c1-na-nc
-c1-na-os   70.240     106.960	SOURCE3            2	0.0000
-c1-na-p2   60.440     122.250	SOURCE3            1
-c1-na-pc   61.100     121.480	SOURCE3            3	2.1681
-c1-na-pd   61.100     121.480	SOURCE3            3	same_as_c1-na-pc
-c1-na-ss   78.330     118.300	SOURCE3            1	0.0000
-c2-na-c2   67.800     110.370	SOURCE3            6	0.5121
-c2-na-c3   64.230     117.200	SOURCE3            2	0.0000
-c2-na-ca   64.550     125.330	SOURCE4            7	0.5648
-c2-na-cc   63.980     125.750	SOURCE3           10	1.5856
-c2-na-cd   63.980     125.750	SOURCE3           10	1.5856
-c2-na-cl   63.280     101.010	SOURCE3            2	1.5799
-c2-na-f    68.640     103.110	SOURCE3            1	0.0000
-c2-na-hn   47.620     119.280	SOURCE3           14	6.6027
-c2-na-i    58.980     106.740	SOURCE3            1	0.0000
-c2-na-n1   66.270     124.810	HF/6-31G*          1
-c2-na-n2   65.800     125.000	SOURCE3            1
-c2-na-n3   64.640     124.800	SOURCE3            1
-c2-na-n4   65.190     121.320	SOURCE3            1
-c2-na-n    65.630     124.700	SOURCE3            1
-c2-na-na   65.140     124.600	SOURCE3            1
-c2-na-nc   67.270     121.140	SOURCE4            5	1.0225
-c2-na-nd   67.600     119.950	SOURCE3            4	same_as_c2-na-nc
-c2-na-nh   65.040     124.980	SOURCE3            1
-c2-na-no   64.340     124.200	SOURCE3            1
-c2-na-o    68.210     125.900	SOURCE3            1
-c2-na-oh   65.800     123.900	SOURCE3            1
-c2-na-os   68.530     110.330	SOURCE3            4	3.2172
-c2-na-p2   60.200     122.140	SOURCE3            1
-c2-na-p3   58.910     126.100	SOURCE3            1
-c2-na-p4   64.460     125.000	SOURCE3            1
-c2-na-p5   60.390     125.100	SOURCE3            1
-c2-na-pc   60.800     121.560	SOURCE3            3	1.6252
-c2-na-pd   60.800     121.560	SOURCE3            3	same_as_c2-na-pc
-c2-na-s4   73.870     124.900	SOURCE3            1
-c2-na-s6   76.240     124.400	SOURCE3            1
-c2-na-s    74.540     125.800	SOURCE3            1
-c2-na-sh   76.230     125.100	SOURCE3            1
-c2-na-ss   78.900     115.530	SOURCE3            5	1.4036
-c3-na-c3   60.720     125.590	SOURCE3            1	0.0000
-c3-na-ca   63.150     124.360	SOURCE3            5	4.2557
-c3-na-cc   62.560     125.090	SOURCE3           18	1.2138
-c3-na-cd   62.560     125.090	SOURCE3           18	1.2138
-c3-na-cp   63.760     119.460	SOURCE4            7	0.4108
-c3-na-n2   65.480     120.050	SOURCE4            5	0.8795
-c3-na-n    67.370     112.680	SOURCE4           12	0.5122
-c3-na-nc   65.740     120.460	SOURCE3            8	2.1625
-c3-na-nd   65.740     120.460	SOURCE3            8	2.1625
-c3-na-os   68.910     104.390	SOURCE3            3	1.2017
-c3-na-p2   59.290     123.120	SOURCE3            1
-c3-na-pc   59.960     122.110	SOURCE3            3	2.8504
-c3-na-pd   59.960     122.110	SOURCE3            3	same_as_c3-na-pc
-c3-na-sh   80.220     110.280	SOURCE3            1
-c3-na-ss   79.610     110.870	SOURCE3            3	0.8260
-ca-na-ca   66.980     120.090	SOURCE4          321	1.7366
-ca-na-cc   68.460     113.150	SOURCE3           18	9.8644
-ca-na-cd   68.460     113.150	SOURCE3           18	9.8644
-ca-na-cl   57.170     124.790	SOURCE3            1
-ca-na-cp   65.880     120.960	SOURCE4           20	1.2820
-ca-na-cx   63.070     124.090	SOURCE4           12	1.8167
-ca-na-f    65.510     116.400	SOURCE3            1
-ca-na-hn   47.630     125.590	SOURCE4          437	1.1893
-ca-na-i    55.210     121.620	SOURCE3            1
-ca-na-n2   68.210     119.850	SOURCE4            6	1.2043
-ca-na-n4   66.370     120.190	SOURCE3            1
-ca-na-n    67.340     122.000	SOURCE3            1
-ca-na-na   66.290     123.760	SOURCE3            1
-ca-na-nb   68.180     122.160	SOURCE4            7	0.8543
-ca-na-nc   69.270     117.850	SOURCE3            6	3.6536
-ca-na-nd   69.270     117.850	SOURCE3            6	same_as_ca-na-nc
-ca-na-nh   66.140     124.330	SOURCE4            7	1.3855
-ca-na-o    71.140     119.990	SOURCE4           51	1.2671
-ca-na-oh   66.690     124.080	SOURCE3            1
-ca-na-os   69.700     109.460	SOURCE3            1	0.0000
-ca-na-p2   59.660     125.850	SOURCE3            1
-ca-na-p3   59.650     124.380	SOURCE3            1
-ca-na-p4   65.120     124.970	SOURCE3            1
-ca-na-p5   61.240     123.300	SOURCE3            1
-ca-na-pc   61.050     122.130	SOURCE3            3	2.2393
-ca-na-pd   61.050     122.130	SOURCE3            3	same_as_ca-na-pc
-ca-na-py   57.370     140.880	SOURCE3            2	0.0000
-ca-na-s4   76.640     117.230	SOURCE3            1
-ca-na-s6   77.900     120.690	SOURCE3            1
-ca-na-s    75.010     125.640	SOURCE3            1
-ca-na-sh   76.630     125.440	SOURCE3            1
-ca-na-ss   74.880     129.910	SOURCE4            8	0.1449
-cc-na-cc   68.940     109.900	SOURCE3          109	1.5547
-cc-na-cd   63.880     128.010	SOURCE3            1	0.0000
-cc-na-ce   63.050     126.610	SOURCE4            8	0.5158
-cc-na-cl   57.100     124.610	SOURCE3            3	0.5208
-cc-na-f    64.600     118.030	SOURCE3            4	0.3081
-cc-na-hn   46.990     125.660	SOURCE4          549	1.5224
-cc-na-i    54.340     125.700	SOURCE3            6	0.7821
-cc-na-n2   66.830     122.960	SOURCE3           15	0.9350
-cc-na-n4   65.900     120.310	SOURCE3           10	3.4394
-cc-na-n    66.520     123.190	SOURCE3           13	0.3010
-cc-na-na   65.910     123.430	SOURCE3           23	0.2088
-cc-na-nc   70.180     113.020	SOURCE3           38	2.2867
-cc-na-nd   66.370     126.350	SOURCE4           94	1.1249
-cc-na-nh   66.230     122.250	SOURCE3           19	0.2010
-cc-na-no   65.400     121.780	SOURCE3            9	0.3521
-cc-na-o    69.010     125.210	SOURCE3           10	0.0124
-cc-na-oh   66.670     122.380	SOURCE3           10	0.1570
-cc-na-os   67.340     115.740	SOURCE3           41	5.4093
-cc-na-p2   59.490     125.860	SOURCE3           14	2.2993
-cc-na-p3   59.280     125.250	SOURCE3            8	0.1998
-cc-na-p4   64.080     127.730	SOURCE3            7	3.6077
-cc-na-p5   60.690     124.700	SOURCE3           13	1.4225
-cc-na-s4   75.240     121.030	SOURCE3           10	0.5589
-cc-na-s6   77.180     122.190	SOURCE3           10	0.9634
-cc-na-s    74.800     125.660	SOURCE3            8	0.1880
-cc-na-sh   76.830     123.960	SOURCE3           10	0.3424
-cc-na-ss   76.340     124.220	SOURCE4            8	0.1585
-cd-na-cd   68.940     109.900	SOURCE3          109	1.5547
-cd-na-cl   57.100     124.610	SOURCE3            3	same_as_cc-na-cl
-cd-na-f    64.600     118.030	SOURCE3            4	0.3081
-cd-na-hn   47.070     125.220	SOURCE4          312	1.1426
-cd-na-i    54.340     125.700	SOURCE3            6	0.7821
-cd-na-n2   66.830     122.960	SOURCE3           15	0.9350
-cd-na-n4   65.900     120.310	SOURCE3           10	3.4394
-cd-na-n    66.520     123.190	SOURCE3           13	0.3010
-cd-na-na   65.910     123.430	SOURCE3           23	0.2088
-cd-na-nc   66.510     125.820	SOURCE4           30	1.6776
-cd-na-nd   70.180     113.020	SOURCE3           38	2.2867
-cd-na-nh   66.230     122.250	SOURCE3           19	0.2010
-cd-na-no   65.400     121.780	SOURCE3            9	0.3521
-cd-na-o    69.010     125.210	SOURCE3           10	0.0124
-cd-na-oh   66.670     122.380	SOURCE3           10	0.1570
-cd-na-os   65.210     123.420	SOURCE4            7	2.3824
-cd-na-p2   59.490     125.860	SOURCE3           14	2.2993
-cd-na-p3   59.280     125.250	SOURCE3            8	0.1998
-cd-na-p4   64.080     127.730	SOURCE3            7	same_as_cc-na-p4
-cd-na-p5   60.690     124.700	SOURCE3           13	1.4225
-cd-na-s4   75.240     121.030	SOURCE3           10	0.5589
-cd-na-s6   77.180     122.190	SOURCE3           10	0.9634
-cd-na-s    74.800     125.660	SOURCE3            8	0.1880
-cd-na-sh   76.830     123.960	SOURCE3           10	0.3424
-cd-na-ss   77.930     119.180	SOURCE3           36	5.0538
-cl-na-cl   56.330     122.800	SOURCE3            1
-cl-na-nc   59.890     119.360	SOURCE3            4	1.7128
-cl-na-nd   59.890     119.360	SOURCE3            4	same_as_cl-na-nc
-cl-na-os   63.040     106.580	SOURCE3            1	0.0000
-cl-na-p2   58.340     121.290	SOURCE3            1
-cl-na-pc   58.780     120.510	SOURCE3            3	2.1985
-cl-na-pd   58.780     120.510	SOURCE3            3	same_as_cl-na-pc
-cl-na-ss   77.180     111.910	SOURCE3            1	0.0000
-f -na-f    62.220     120.200	SOURCE3            1
-f -na-nc   66.640     118.050	SOURCE3            4	1.7931
-f -na-nd   66.640     118.050	SOURCE3            4	same_as_f-na-nc
-f -na-os   69.150     103.860	SOURCE3            1	0.0000
-f -na-p2   59.680     119.950	SOURCE3            1
-f -na-pc   60.340     119.100	SOURCE3            3	2.3967
-f -na-pd   60.340     119.100	SOURCE3            3	same_as_f-na-pc
-f -na-ss   80.160     108.010	SOURCE3            1	0.0000
-hn-na-hn   39.830     116.800	SOURCE3            1
-hn-na-n    50.900     111.260	SOURCE4            5	1.1280
-hn-na-nc   50.000     119.610	SOURCE3           16	1.8079
-hn-na-nd   50.000     119.610	SOURCE3           16	1.8079
-hn-na-os   51.440     101.410	SOURCE3            7	3.0814
-hn-na-p2   40.320     122.520	SOURCE3            1
-hn-na-pc   40.940     121.480	SOURCE3            3	2.9355
-hn-na-pd   40.940     121.480	SOURCE3            3	same_as_hn-na-pc
-hn-na-ss   53.460     113.950	SOURCE3            1	0.0000
-i -na-i    58.320     124.200	SOURCE3            1
-i -na-nc   56.940     120.030	SOURCE3            4	2.0032
-i -na-nd   56.940     120.030	SOURCE3            4	same_as_i-na-nc
-i -na-os   59.850     109.910	SOURCE3            1	0.0000
-i -na-p2   57.960     122.280	SOURCE3            1
-i -na-pc   58.320     121.400	SOURCE3            3	2.4763
-i -na-pd   58.320     121.400	SOURCE3            3	same_as_i-na-pc
-i -na-ss   74.730     118.400	SOURCE3            1	0.0000
-n2-na-n2   70.350     116.710	SOURCE3            1
-n2-na-nc   69.850     119.960	SOURCE3            4	4.5041
-n2-na-nd   69.850     119.960	SOURCE3            4	same_as_n2-na-nc
-n2-na-os   70.330     111.530	SOURCE3            1	0.0000
-n2-na-p2   61.200     124.880	SOURCE3            1
-n2-na-pc   62.110     123.180	SOURCE3            3	4.7947
-n2-na-pd   62.110     123.180	SOURCE3            3	same_as_n2-na-pc
-n2-na-ss   78.110     124.640	SOURCE3            1	0.0000
-n3-na-n3   65.770     124.000	SOURCE3            1
-n4-na-n4   68.570     111.700	SOURCE3            1
-n4-na-nc   69.090     116.440	SOURCE3            4	3.6604
-n4-na-nd   69.090     116.440	SOURCE3            4	same_as_n4-na-nc
-n4-na-os   71.610     102.970	SOURCE3            1	0.0000
-n4-na-p2   60.870     123.560	SOURCE3            1
-n4-na-pc   61.710     121.980	SOURCE3            3	4.4884
-n4-na-pd   61.710     121.980	SOURCE3            3	same_as_n4-na-pc
-na-na-na   66.770     123.600	SOURCE3            1
-na-na-nc   69.080     119.640	SOURCE3            4	1.6920
-na-na-nd   69.080     119.640	SOURCE3            4	same_as_na-na-nc
-na-na-os   70.250     109.470	SOURCE3            1	0.0000
-na-na-p2   61.690     121.720	SOURCE3            1
-na-na-pc   62.360     120.910	SOURCE3            3	2.3033
-na-na-pd   62.360     120.910	SOURCE3            3	same_as_na-na-pc
-na-na-ss   80.370     116.500	SOURCE3            1	0.0000
-nc-na-nc   71.200     117.080	SOURCE3           31	1.8121
-nc-na-nd   69.530     122.770	SOURCE4            5	0.1352
-nc-na-nh   68.820     120.550	SOURCE3            8	1.1436
-nc-na-no   68.190     119.150	SOURCE3            4	1.6049
-nc-na-o    72.040     122.790	SOURCE3            6	1.3154
-nc-na-oh   69.710     119.220	SOURCE3            4	1.7201
-nc-na-os   68.300     119.650	SOURCE3            4	1.5019
-nc-na-p2   62.600     119.990	SOURCE3            4	3.6009
-nc-na-p3   62.200     120.070	SOURCE3            4	3.7188
-nc-na-p4   68.140     119.770	SOURCE3            3	0.3747
-nc-na-p5   63.880     118.950	SOURCE3            4	3.1194
-nc-na-pc   63.450     118.660	SOURCE3           27	1.5082
-nc-na-s4   77.870     119.200	SOURCE3            4	2.3841
-nc-na-s6   80.300     119.240	SOURCE3            4	2.2262
-nc-na-s    77.910     122.260	SOURCE3            4	0.9173
-nc-na-sh   80.100     120.500	SOURCE3            4	1.5016
-nc-na-ss   79.650     120.500	SOURCE3            4	1.5615
-nd-na-nd   71.200     117.080	SOURCE3           31	1.8121
-nd-na-nh   68.820     120.550	SOURCE3            8	same_as_nc-na-nh
-nd-na-no   68.190     119.150	SOURCE3            4	same_as_nc-na-no
-nd-na-o    72.040     122.790	SOURCE3            6	same_as_nc-na-o
-nd-na-oh   69.710     119.220	SOURCE3            4	same_as_nc-na-oh
-nd-na-os   68.300     119.650	SOURCE3            4	same_as_nc-na-os
-nd-na-p2   62.600     119.990	SOURCE3            4	same_as_nc-na-p2
-nd-na-p3   62.200     120.070	SOURCE3            4	same_as_nc-na-p3
-nd-na-p4   68.140     119.770	SOURCE3            3	same_as_nc-na-p4
-nd-na-p5   63.880     118.950	SOURCE3            4	same_as_nc-na-p5
-nd-na-pd   63.450     118.660	SOURCE3           27	same_as_nc-na-pc
-nd-na-s4   77.870     119.200	SOURCE3            4	same_as_nc-na-s4
-nd-na-s6   80.300     119.240	SOURCE3            4	same_as_nc-na-s6
-nd-na-s    77.910     122.260	SOURCE3            4	same_as_nc-na-s
-nd-na-sh   80.100     120.500	SOURCE3            4	same_as_nc-na-sh
-nd-na-ss   79.650     120.500	SOURCE3            4	same_as_nc-na-ss
-nh-na-nh   66.770     123.600	SOURCE3            1
-nh-na-os   69.650     111.370	SOURCE3            1	0.0000
-nh-na-p2   61.900     120.860	SOURCE3            1
-nh-na-pc   62.500     120.380	SOURCE3            6	1.3513
-nh-na-pd   62.500     120.380	SOURCE3            6	same_as_nh-na-pc
-nh-na-ss   81.840     112.350	SOURCE3            2	5.2951
-n -na-n    67.780     123.800	SOURCE3            1
-n -na-nc   69.610     119.850	SOURCE3            4	1.6156
-n -na-nd   69.610     119.850	SOURCE3            4	same_as_n-na-nc
-no-na-no   65.220     122.800	SOURCE3            1
-no-na-os   70.300     106.550	SOURCE3            1	0.0000
-no-na-pc   62.140     120.110	SOURCE3            3	2.0821
-no-na-pd   62.140     120.110	SOURCE3            3	same_as_no-na-pc
-n -na-os   72.340     104.710	SOURCE3            1	0.0000
-no-na-ss   80.360     114.950	SOURCE3            1	0.0000
-n -na-p2   61.990     121.350	SOURCE3            1
-n -na-pc   62.650     120.640	SOURCE3            3	2.0168
-n -na-pd   62.650     120.640	SOURCE3            3	same_as_n-na-pc
-n -na-ss   80.800     116.100	SOURCE3            1	0.0000
-oh-na-oh   68.130     122.200	SOURCE3            1
-oh-na-p2   62.330     120.760	SOURCE3            1
-oh-na-pc   63.000     119.990	SOURCE3            3	2.1734
-oh-na-pd   63.000     119.990	SOURCE3            3	same_as_oh-na-pc
-oh-na-ss   82.110     113.040	SOURCE3            1	0.0000
-o -na-o    74.030     126.200	SOURCE3            1
-o -na-os   70.760     118.390	SOURCE3            1	0.0000
-o -na-p2   62.830     122.800	SOURCE3            1
-o -na-pc   63.490     122.340	SOURCE3            3	1.2908
-o -na-pd   63.490     122.340	SOURCE3            3	same_as_o-na-pc
-os-na-os   71.290     104.450	SOURCE3            2	0.0983
-os-na-p2   62.590     117.860	SOURCE3            1	0.0000
-os-na-p3   66.040     104.700	SOURCE3            1	0.0000
-os-na-p5   65.290     111.410	SOURCE3            1	0.0000
-os-na-pc   62.490     119.910	SOURCE3            3	1.9002
-os-na-pd   62.490     119.910	SOURCE3            3	same_as_os-na-pc
-os-na-s4   82.020     105.880	SOURCE3            2	0.0000
-os-na-s6   82.010     112.000	SOURCE3            2	0.0000
-os-na-ss   82.680     109.640	SOURCE3            3	4.1395
-p2-na-p2   60.320     120.910	SOURCE3            1
-p2-na-p3   59.150     124.800	SOURCE3            1
-p2-na-p5   60.140     123.990	SOURCE3            1
-p2-na-pc   60.660     120.720	SOURCE3            3	0.2407
-p2-na-pd   60.660     120.720	SOURCE3            3	same_as_p2-na-pc
-p2-na-s4   74.880     122.470	SOURCE3            1
-p2-na-s6   76.310     122.500	SOURCE3            1
-p2-na-s    75.690     121.850	SOURCE3            1
-p2-na-sh   76.680     121.750	SOURCE3            1
-p2-na-ss   76.380     121.880	SOURCE3            1
-p3-na-p3   58.510     126.600	SOURCE3            1
-p3-na-pc   59.780     123.320	SOURCE3            3	4.1781
-p3-na-pd   59.780     123.320	SOURCE3            3	same_as_p3-na-pc
-p5-na-p5   60.590     124.600	SOURCE3            1
-p5-na-pc   60.760     122.690	SOURCE3            3	3.6738
-p5-na-pd   60.760     122.690	SOURCE3            3	same_as_p5-na-pc
-p5-na-ss   78.220     118.520	SOURCE3            1	0.0000
-pc-na-pc   60.940     120.780	SOURCE3           27	1.6457
-pc-na-s4   75.520     121.510	SOURCE3            3	2.7242
-pc-na-s6   76.990     121.550	SOURCE3            3	2.7065
-pc-na-s    76.170     121.470	SOURCE3            3	1.0668
-pc-na-sh   77.280     121.080	SOURCE3            3	1.8942
-pc-na-ss   76.970     121.200	SOURCE3            3	1.9295
-pd-na-pd   60.940     120.780	SOURCE3           27	same_as_pc-na-pc
-pd-na-s4   75.520     121.510	SOURCE3            3	same_as_pc-na-s4
-pd-na-s6   76.990     121.550	SOURCE3            3	same_as_pc-na-s6
-pd-na-s    76.170     121.470	SOURCE3            3	same_as_pc-na-s
-pd-na-sh   77.280     121.080	SOURCE3            3	same_as_pc-na-sh
-pd-na-ss   76.970     121.200	SOURCE3            3	same_as_pc-na-ss
-py-na-py   76.600      78.250	SOURCE3            1	0.0000
-s4-na-s4   92.990     124.200	SOURCE3            1
-s4-na-s6   99.310     112.860	SOURCE3            1
-s4-na-ss   99.570     111.920	SOURCE3            1	0.0000
-s6-na-s6   96.930     123.200	SOURCE3            1
-s6-na-ss   98.410     119.100	SOURCE3            1	0.0000
-sh-na-sh   96.720     124.600	SOURCE3            1
-sh-na-ss   98.710     118.790	SOURCE3            1	0.0000
-s -na-s    93.790     126.000	SOURCE3            1
-s -na-ss  100.150     112.490	SOURCE3            1	0.0000
-ss-na-ss  100.760     113.240	SOURCE3            2	6.6084
-sy-na-sy   96.930     123.200	SOURCE3            1
-ca-nb-ca   68.590     115.860	SOURCE3           46	1.1645
-ca-nb-cp   68.010     118.040	SOURCE4           58	0.7819
-ca-nb-cq   68.010     118.040	SOURCE4           58	same as ca-nb-cp
-ca-nb-nb   69.370     118.890	SOURCE3           10	0.6031
-cp-nb-nb   68.790     121.110	SOURCE4           12	0.4315
-nb-nb-nb   70.440     121.040	SOURCE3            1	0.0000
-br-n -br   66.590     116.200	SOURCE3            1	0.0000
-br-n -c    61.850     120.770	SOURCE3            5	2.6390
-br-n -ca   62.070     118.190	SOURCE3            1
-br-n -cc   62.340     118.190	SOURCE3            1	same_as_br-n-cd
-br-n -cd   62.340     118.190	SOURCE3            1	0.0000
-c1-n -c1   73.520     102.690	SOURCE3            1
-c1-n -ca   65.900     118.880	SOURCE3            1
-c1-n -cc   67.020     118.880	SOURCE3            1	same_as_c1-n-cd
-c1-n -cd   67.020     118.880	SOURCE3            1	0.0000
-c2-n -c2   65.180     116.750	SOURCE3            1	0.0000
-c2-n -c3   63.060     119.980	SOURCE4           23	2.3373
-c2-n -ca   64.880     116.540	SOURCE3            1
-c2-n -cc   65.850     116.540	SOURCE3            1	same_as_c2-n-cd
-c2-n -cd   65.850     116.540	SOURCE3            1	0.0000
-c2-n -hn   47.330     118.360	SOURCE4           40	1.8005
-c3-n -c3   63.130     115.560	SOURCE4          392	2.0191
-c3-n -ca   62.760     119.960	SOURCE4          165	2.0808
-c3-n -cc   63.380     120.810	SOURCE4          172	1.6565
-c3-n -cd   63.240     121.340	SOURCE4           95	1.0297
-c3-n -cy   62.510     117.110	SOURCE4           49	1.0344
-c3-n -hn   46.040     116.780	SOURCE3           39	2.1985
-c3-n -n2   64.890     121.680	SOURCE4           52	1.3175
-c3-n -n    66.400     114.820	SOURCE4            9	0.7008
-c3-n -nc   66.990     115.190	SOURCE4           41	0.8150
-c3-n -nd   66.870     115.310	SOURCE4            7	0.9993
-c3-n -oh   66.880     113.050	SOURCE4           31	0.8144
-c3-n -os   66.990     112.650	SOURCE4           16	1.5399
-c3-n -sy   76.610     121.270	SOURCE4            5	1.1298
-ca-n -ca   64.310     117.390	SOURCE4           39	1.6465
-ca-n -cc   64.270     121.000	SOURCE4           16	1.8986
-ca-n -cd   68.060     107.900	SOURCE4           18	0.3512
-ca-n -cl   61.550     117.720	SOURCE3            1
-ca-n -f    64.620     114.920	SOURCE3            1
-ca-n -hn   47.360     115.940	SOURCE4          537	1.8890
-ca-n -i    56.580     119.300	SOURCE3            1
-ca-n -n2   65.720     122.170	SOURCE4            5	0.2545
-ca-n -n4   64.150     122.980	SOURCE3            1
-ca-n -n    66.300     118.540	SOURCE4           21	0.3399
-ca-n -na   66.330     119.310	SOURCE4           16	0.3168
-ca-n -nc   68.180     114.630	SOURCE4            5	0.3030
-ca-n -nd   68.570     113.030	SOURCE3            1	same_as_ca-n-nc
-ca-n -nh   66.600     116.450	SOURCE3            1
-ca-n -p2   62.890     112.320	SOURCE3            1
-ca-n -p3   58.640     125.110	SOURCE3            1
-ca-n -s4   75.900     118.400	SOURCE3            1
-ca-n -s6   78.480     117.320	SOURCE3            1
-ca-n -ss   78.660     116.600	SOURCE3            1
-c -n -c1   68.470     117.040	SOURCE3            1	0.0000
-c -n -c2   65.090     122.150	SOURCE3            9	5.1016
-c -n -c3   63.920     121.350	SOURCE3           54	2.3808
-c3-nc-cd   67.600     109.510	SOURCE3            9	5.4142
-c -n -c    65.330     127.140	SOURCE4          514	2.0111
-c -n -ca   64.290     123.710	SOURCE3           10	3.8159
-ca-nc-ca   70.730     109.950	SOURCE3            1
-ca-nc-cd   72.670     104.240	SOURCE4          187	1.2216
-ca-nc-n    73.700     104.690	SOURCE3            1
-ca-nc-na   74.610     102.630	SOURCE4           13	0.2570
-ca-nc-os   73.070     104.500	SOURCE4            9	0.1740
-ca-nc-ss   85.860     116.290	SOURCE3            1
-c -n -cc   65.240     124.190	SOURCE3           57	2.2262
-c -nc-ca   66.430     120.660	SOURCE3            1
-cc-n -cc   68.800     108.920	SOURCE3           11	0.3167
-cc-nc-cc   68.600     110.190	SOURCE3            1	0.0000
-cc-nc-cd   70.480     107.470	SOURCE3           26	5.4053
-c -nc-cd   66.550     120.320	SOURCE4           76	0.9196
-cc-n -cl   62.010     117.720	SOURCE3            1	same_as_cd-n-cl
-cc-nc-na   73.380     102.970	SOURCE3            1	0.0000
-cc-nc-nd   72.540     107.940	SOURCE3            6	1.4052
-c -n -cd   65.240     124.190	SOURCE3           57	2.2262
-cd-nc-cd   68.020     119.060	SOURCE4            7	0.1559
-cd-nc-n    69.430     118.060	SOURCE4           60	1.8266
-cd-nc-na   74.240     103.730	SOURCE3          122	2.3292
-cd-nc-nc   72.470     106.430	SOURCE4            9	0.7064
-cd-nc-os   73.170     104.300	SOURCE4           58	1.0231
-cd-nc-ss   88.980     108.340	SOURCE4           33	1.3882
-c -n -ce   62.210     131.830	SOURCE4          146	1.3048
-cc-n -f    65.610     114.920	SOURCE3            1	same_as_cd-n-f
-cc-n -hn   48.080     118.710	SOURCE4          170	2.2963
-cc-n -i    56.610     119.300	SOURCE3            1	same_as_cd-n-i
-c -n -cl   62.720     116.350	SOURCE4           11	0.6829
-cc-n -n2   70.090     110.870	SOURCE3            1	same_as_cd-n-n2
-cc-n -n    66.530     121.370	SOURCE3            1	same_as_cd-n-n
-cc-n -na   67.870     117.570	SOURCE3            1	same_as_cd-n-na
-cc-n -nc   70.120     111.950	SOURCE4           13	0.6972
-cc-n -nh   67.300     117.520	SOURCE3            1	same_as_cd-n-nh
-cc-n -no   66.400     115.920	SOURCE3            1	same_as_cd-n-no
-cc-n -o    70.070     120.540	SOURCE3            1	same_as_cd-n-o
-cc-n -oh   67.320     118.150	SOURCE3            1	same_as_cd-n-oh
-cc-n -os   68.060     115.560	SOURCE3            1	same_as_cd-n-os
-cc-n -p2   63.340     112.320	SOURCE3            1	same_as_cd-n-p2
-cc-n -p3   59.020     125.110	SOURCE3            1	same_as_cd-n-p3
-cc-n -p5   61.710     121.000	SOURCE3            1	same_as_cd-n-p5
-cc-n -s4   76.360     118.400	SOURCE3            1	same_as_cd-n-s4
-cc-n -s6   79.070     117.320	SOURCE3            1	same_as_cd-n-s6
-cc-n -s    76.920     118.290	SOURCE3            1	same_as_cd-n-s
-cc-n -sh   78.020     119.130	SOURCE3            1	same_as_cd-n-sh
-cc-n -ss   79.250     116.600	SOURCE3            2	same_as_cd-n-ss
-c -n -cx   64.220     122.070	SOURCE4           11	1.9478
-c -n -cy   72.260      94.230	SOURCE4          270	1.3777
-cd-n -cd   68.800     108.920	SOURCE3           11	same_as_cc-n-cc
-cd-n -cl   62.010     117.720	SOURCE3            1	0.0000
-cd-n -f    65.610     114.920	SOURCE3            1	0.0000
-cd-n -hn   47.860     119.820	SOURCE4          106	1.1020
-cd-n -i    56.610     119.300	SOURCE3            1	0.0000
-cd-n -n2   70.090     110.870	SOURCE3            1	0.0000
-cd-n -n    66.530     121.370	SOURCE3            1	0.0000
-cd-n -na   67.870     117.570	SOURCE3            1	0.0000
-cd-n -nd   69.680     113.030	SOURCE3            1	same_as_cc-n-nc
-cd-n -nh   67.300     117.520	SOURCE3            1	0.0000
-cd-n -no   66.400     115.920	SOURCE3            1	0.0000
-cd-n -o    70.070     120.540	SOURCE3            1	0.0000
-cd-n -oh   67.320     118.150	SOURCE3            1	0.0000
-cd-n -os   68.060     115.560	SOURCE3            1	0.0000
-cd-n -p2   63.340     112.320	SOURCE3            1	0.0000
-cd-n -p3   59.020     125.110	SOURCE3            1	0.0000
-cd-n -p5   61.710     121.000	SOURCE3            1	0.0000
-cd-n -s4   76.360     118.400	SOURCE3            1	0.0000
-cd-n -s6   79.070     117.320	SOURCE3            1	0.0000
-cd-n -s    76.920     118.290	SOURCE3            1	0.0000
-cd-n -sh   78.020     119.130	SOURCE3            1	0.0000
-cd-n -ss   79.250     116.600	SOURCE3            2	1.8318
-ce-n -cy   64.680     111.970	SOURCE4          142	2.1245
-c -n -f    68.300     108.630	SOURCE3            3	4.6785
-cf-n -cy   64.910     110.790	SOURCE4           10	1.1677
-c -n -hn   49.210     118.460	SOURCE3          157	2.4094
-c -n -i    56.340     120.380	SOURCE3            5	2.1600
-cl-n -cl   63.240     111.690	SOURCE3            1	0.0000
-c -n -n2   68.060     120.590	SOURCE3            9	3.2410
-c -n -n3   67.130     120.430	SOURCE3            5	0.9481
-c -n -n4   68.850     112.320	SOURCE3            5	1.2622
-c -n -n    68.180     118.420	SOURCE3           10	2.8922
-c -n -na   68.250     119.200	SOURCE3           11	2.3032
-na-nc-nd   75.970     105.470	SOURCE3            6	0.6349
-c -n -nc   67.170     125.230	SOURCE4           72	2.1204
-nc-nc-nd   73.150     111.150	SOURCE3            3	same_as_nc-nd-nd
-c -n -nd   67.140     124.930	SOURCE4           12	2.2148
-nd-nc-os   74.420     107.220	SOURCE3            3	0.4707
-c -n -nh   68.020     117.810	SOURCE4           21	1.5935
-c -n -no   66.470     118.160	SOURCE3            4	5.4870
-c -n -o    71.640     118.900	SOURCE3            9	5.4085
-c -n -oh   69.530     113.390	SOURCE3            6	1.3345
-c -n -os   69.600     113.140	SOURCE3            7	3.0839
-c -n -p2   60.460     124.560	SOURCE3            8	3.6907
-c -n -p3   59.910     122.540	SOURCE3            9	4.4802
-c -n -p4   60.710     123.440	SOURCE3            1	0.0000
-c -n -p5   60.230     128.500	SOURCE4            6	0.5353
-c -n -pc   60.840     122.230	SOURCE3            3	2.8787
-c -n -pd   60.840     122.230	SOURCE3            3	same_as_c-n-pc
-c -n -s4   76.060     120.410	SOURCE3            4	3.1760
-c -n -s6   77.030     125.010	SOURCE4           13	1.6314
-c -n -s    74.720     126.550	SOURCE3            3	4.3365
-c -n -sh   78.300     119.540	SOURCE3            4	1.7681
-c -n -ss   78.430     120.370	SOURCE3            7	1.4450
-c -n -sy   77.090     124.810	SOURCE4           51	1.0517
-cx-n -hn   46.260     118.580	SOURCE4            5	0.3288
-cx-n -os   97.400      54.040	SOURCE3            1	0.0000
-cy-n -hn   45.340     119.000	SOURCE4           65	1.3840
-c3-nd-cc   67.600     109.510	SOURCE3            9	same_as_c3-nc-cd
-ca-nd-ca   70.730     109.950	SOURCE3            1	same_as_ca-nc-ca
-ca-nd-cc   72.240     105.470	SOURCE4          250	2.4919
-ca-nd-n    73.580     104.690	SOURCE3            1	same_as_ca-nc-n
-ca-nd-na   74.060     104.160	SOURCE3            1	same_as_ca-nc-na
-ca-nd-nc   73.550     108.410	SOURCE4            9	0.1575
-ca-nd-os   73.130     104.340	SOURCE3            1	same_as_ca-nc-os
-ca-nd-ss   85.860     116.290	SOURCE3            1	same_as_ca-nc-ss
-c -nd-ca   65.700     120.660	SOURCE3            1	same_as_c-nc-ca
-c -nd-cc   65.710     120.680	SOURCE4           62	1.4340
-cc-nd-cc   68.900     116.040	SOURCE4           10	0.2861
-cc-nd-cd   71.090     105.630	SOURCE4         1214	2.1301
-cc-nd-n    73.800     104.150	SOURCE3            4	same_as_cd-nc-n
-cc-nd-na   74.240     103.730	SOURCE3          122	2.3292
-cc-nd-nd   71.970     107.920	SOURCE4          346	1.6831
-cc-nd-os   72.920     105.010	SOURCE4           58	0.4186
-cc-nd-ss   89.270     107.640	SOURCE4           12	0.4724
-cd-nd-cd   70.890     103.170	SOURCE4            5	0.0317
-cd-nd-na   73.380     102.970	SOURCE3            1	same_as_cc-nc-na
-cd-nd-nc   72.540     107.940	SOURCE3            6	1.4052
-na-nd-nc   75.970     105.470	SOURCE3            6	0.6349
-nc-nd-nd   73.100     111.300	SOURCE4           58	0.2082
-nc-nd-os   74.420     107.220	SOURCE3            3	same_as_nd-nc-os
-c1-ne-ca   60.080     152.480	SOURCE4            8	1.5840
-c1-ne-cg   66.000     140.000	SOURCE2            1	0.0000
-c2-ne-ca   66.060     120.920	SOURCE4           53	1.9651
-c2-ne-ce   67.330     118.170	SOURCE3            3	1.2374
-c2-ne-cg   68.360     123.580	SOURCE4           12	0.8560
-c2-ne-n2   74.560     113.310	SOURCE3            1
-c2-ne-ne   69.170     110.860	SOURCE3            7	4.5874
-c2-ne-p2   63.870     134.030	SOURCE3            1
-c2-ne-pe   62.610     120.520	SOURCE3            8	8.1381
-c2-ne-px   63.660     117.750	SOURCE3            5	0.8581
-c2-ne-py   66.630     117.040	SOURCE3            3	1.4398
-c2-ne-sx   77.140     111.980	SOURCE3            3	0.4090
-c2-ne-sy   77.530     120.970	SOURCE4            6	0.2394
-ca-ne-cf   65.630     121.760	SOURCE4            9	1.9872
-ca-ne-n2   69.660     114.270	SOURCE4            9	0.4600
-ca-ne-nf   69.710     115.050	SOURCE4           22	0.7409
-ca-ne-o    71.100     113.960	SOURCE3            3	1.1253
-ca-ne-p2   65.650     118.090	SOURCE3            1	0.0000
-ca-ne-s    83.220     120.110	SOURCE3            1	0.0000
-c -ne-c2   67.860     118.530	SOURCE3            3	3.2058
-ce-ne-n2   71.160     111.190	SOURCE3            1	0.0000
-ce-ne-o    72.260     112.160	SOURCE3            1	0.0000
-ce-ne-p2   66.250     117.020	SOURCE3            1	0.0000
-ce-ne-s    84.980     116.280	SOURCE3            1	0.0000
-cg-ne-n1   71.710     120.200	SOURCE2            1	0.0000
-cg-ne-n2   73.160     113.390	SOURCE3            1	0.0000
-cg-ne-o    74.430     114.700	SOURCE2            1	0.0000
-cg-ne-p2   66.960     119.570	SOURCE3            1	0.0000
-cg-ne-s    86.420     117.700	SOURCE3            1	0.0000
-c -ne-sy   78.040     116.050	SOURCE4            6	1.2661
-n2-ne-n2   78.590     107.220	SOURCE3            1
-n2-ne-ne   70.940     110.720	SOURCE3            9	6.1488
-n2-ne-o    78.090     114.100	SOURCE3            1	0.0000
-n2-ne-p2   72.370     109.660	SOURCE3            1
-n2-ne-pe   66.510     112.150	SOURCE3            7	6.5273
-n2-ne-px   65.740     115.970	SOURCE3            3	1.9854
-n2-ne-py   69.010     114.600	SOURCE3            3	2.9261
-n2-ne-s    90.200     115.900	SOURCE3            1	0.0000
-n2-ne-sx   80.750     107.290	SOURCE3            1	0.0000
-n2-ne-sy   82.850     111.210	SOURCE3            1	0.0000
-ne-ne-o    72.280     110.450	SOURCE3           10	1.8535
-ne-ne-p2   67.420     114.390	SOURCE3            6	4.0528
-ne-ne-s    85.550     115.950	SOURCE3            6	3.4604
-o -ne-o    76.910     124.090	SOURCE3            2	8.7534
-o -ne-pe   61.880     132.320	SOURCE3           11	23.9559
-o -ne-px   68.040     110.620	SOURCE3            1	0.0000
-o -ne-py   71.120     110.790	SOURCE3            4	1.6818
-o -ne-s    91.120     117.190	SOURCE3            2	0.0225
-o -ne-sx   80.740     108.920	SOURCE3            1	0.0000
-o -ne-sy   83.600     111.340	SOURCE3            1	0.0000
-p2-ne-pe   65.270     116.810	SOURCE3            1	0.0000
-p2-ne-px   62.490     128.350	SOURCE3            1	0.0000
-p2-ne-py   65.650     123.470	SOURCE3            1	0.0000
-p2-ne-sx   80.480     112.120	SOURCE3            1	0.0000
-p2-ne-sy   81.800     115.730	SOURCE3            1	0.0000
-pe-ne-s    83.520     115.730	SOURCE3            1	0.0000
-px-ne-s    78.540     131.840	SOURCE3            1	0.0000
-py-ne-s    86.300     116.180	SOURCE3            4	3.7135
-s -ne-s   109.960     120.870	SOURCE3            1	0.0000
-s -ne-sx  101.960     112.960	SOURCE3            1	0.0000
-s -ne-sy  102.420     119.630	SOURCE3            1	0.0000
-c1-nf-ca   63.220     137.740	SOURCE3            1	same_as_c1-ne-ca
-c1-nf-ch   66.000     140.000	SOURCE2            1	same_as_c1-ne-cg
-c2-nf-ca   66.690     118.670	SOURCE3            2	same_as_c2-ne-ca
-c2-nf-cf   67.330     118.170	SOURCE3            3	same_as_c2-ne-ce
-c2-nf-n2   74.560     113.310	SOURCE3            1	same_as_c2-ne-n2
-c2-nf-nf   69.170     110.860	SOURCE3            7	same_as_c2-ne-ne
-c2-nf-p2   63.870     134.030	SOURCE3            1	same_as_c2-ne-p2
-c2-nf-pf   62.610     120.520	SOURCE3            8	same_as_c2-ne-pe
-c2-nf-px   63.660     117.750	SOURCE3            5	same_as_c2-ne-px
-c2-nf-py   66.630     117.040	SOURCE3            3	same_as_c2-ne-py
-c2-nf-sx   77.140     111.980	SOURCE3            3	same_as_c2-ne-sx
-c2-nf-sy   79.580     114.810	SOURCE3            3	same_as_c2-ne-sy
-ca-nf-ce   65.450     122.300	SOURCE4            6	1.8938
-ca-nf-n2   70.020     113.110	SOURCE3            2	same_as_ca-ne-n2
-ca-nf-ne   69.660     115.190	SOURCE4           22	0.6536
-ca-nf-o    71.100     113.960	SOURCE3            3	same_as_ca-ne-o
-ca-nf-p2   65.650     118.090	SOURCE3            1	same_as_ca-ne-p2
-ca-nf-s    83.220     120.110	SOURCE3            1	same_as_ca-ne-s
-c -nf-c2   67.770     118.530	SOURCE3            3	same_as_c-ne-c2
-cf-nf-n2   71.160     111.190	SOURCE3            1	same_as_ce-ne-n2
-cf-nf-o    72.260     112.160	SOURCE3            1	same_as_ce-ne-o
-cf-nf-p2   66.250     117.020	SOURCE3            1	same_as_ce-ne-p2
-cf-nf-s    84.980     116.280	SOURCE3            1	same_as_ce-ne-s
-ch-nf-n1   71.710     120.200	SOURCE2            1	same_as_cg-ne-n1
-ch-nf-n2   73.160     113.390	SOURCE3            1	same_as_cg-ne-n2
-ch-nf-o    74.430     114.700	SOURCE2            1	same_as_cg-ne-o
-ch-nf-p2   66.960     119.570	SOURCE3            1	same_as_cg-ne-p2
-ch-nf-s    86.420     117.700	SOURCE3            1	same_as_cg-ne-s
-f -n -f    67.900     102.980	SOURCE3            1	0.0000
-n2-nf-n2   78.590     107.220	SOURCE3            1	same_as_n2-ne-n2
-n2-nf-nf   70.940     110.720	SOURCE3            9	same_as_n2-ne-ne
-n2-nf-o    78.090     114.100	SOURCE3            1	same_as_n2-ne-o
-n2-nf-p2   72.370     109.660	SOURCE3            1	same_as_n2-ne-p2
-n2-nf-pf   66.510     112.150	SOURCE3            7	same_as_n2-ne-pe
-n2-nf-px   65.740     115.970	SOURCE3            3	same_as_n2-ne-px
-n2-nf-py   69.010     114.600	SOURCE3            3	same_as_n2-ne-py
-n2-nf-s    90.200     115.900	SOURCE3            1	same_as_n2-ne-s
-n2-nf-sx   80.750     107.290	SOURCE3            1	same_as_n2-ne-sx
-n2-nf-sy   82.850     111.210	SOURCE3            1	same_as_n2-ne-sy
-nf-nf-o    72.280     110.450	SOURCE3           10	same_as_ne-ne-o
-nf-nf-p2   67.420     114.390	SOURCE3            6	same_as_ne-ne-p2
-nf-nf-s    85.550     115.950	SOURCE3            6	same_as_ne-ne-s
-o -nf-o    76.910     124.090	SOURCE3            2	same_as_o-ne-o
-o -nf-pf   61.880     132.320	SOURCE3           11	same_as_o-ne-pe
-o -nf-px   68.040     110.620	SOURCE3            1	same_as_o-ne-px
-o -nf-py   71.120     110.790	SOURCE3            4	same_as_o-ne-py
-o -nf-s    91.120     117.190	SOURCE3            2	same_as_o-ne-s
-o -nf-sx   80.740     108.920	SOURCE3            1	same_as_o-ne-sx
-o -nf-sy   83.600     111.340	SOURCE3            1	same_as_o-ne-sy
-p2-nf-pf   65.270     116.810	SOURCE3            1	same_as_p2-ne-pe
-p2-nf-px   62.490     128.350	SOURCE3            1	same_as_p2-ne-px
-p2-nf-py   65.650     123.470	SOURCE3            1	same_as_p2-ne-py
-p2-nf-sx   80.480     112.120	SOURCE3            1	same_as_p2-ne-sx
-p2-nf-sy   81.800     115.730	SOURCE3            1	same_as_p2-ne-sy
-pf-nf-s    83.520     115.730	SOURCE3            1	same_as_pe-ne-s
-px-nf-s    78.540     131.840	SOURCE3            1	same_as_px-ne-s
-py-nf-s    86.300     116.180	SOURCE3            4	same_as_py-ne-s
-s -nf-s   109.960     120.870	SOURCE3            1	same_as_s-ne-s
-s -nf-sx  101.960     112.960	SOURCE3            1	same_as_s-ne-sx
-s -nf-sy  102.420     119.630	SOURCE3            1	same_as_s-ne-sy
-br-nh-br   67.090     106.270	SOURCE3            1
-br-nh-ca   62.040     111.880	SOURCE3            1	0.0000
-br-nh-hn   42.110     101.560	SOURCE3            1	0.0000
-c1-nh-c1   68.330     116.980	SOURCE3            1	0.0000
-c1-nh-c2   66.360     122.710	SOURCE4            5	1.0077
-c1-nh-ca   66.220     122.360	SOURCE3            3	1.2016
-c1-nh-hn   49.550     117.300	SOURCE4            8	0.7120
-c2-nh-c2   65.540     124.500	SOURCE4           43	1.7515
-c2-nh-c3   63.170     123.710	SOURCE3            8	3.5348
-c2-nh-ca   64.590     127.340	SOURCE4           97	2.4321
-c2-nh-cc   64.990     125.770	SOURCE4            6	1.4868
-c2-nh-cd   64.840     126.330	SOURCE4            5	0.9167
-c2-nh-cx   63.080     124.440	SOURCE4           10	1.6817
-c2-nh-hn   49.620     114.890	SOURCE4         1000	1.4571
-c2-nh-n2   68.360     120.000	SOURCE4           33	1.1823
-c2-nh-n3   67.570     116.980	SOURCE4           14	1.4183
-c2-nh-no   66.090     125.630	SOURCE4            7	0.7554
-c2-nh-oh   69.450     112.510	SOURCE4           12	1.1687
-c2-nh-os   69.270     112.930	SOURCE4            6	0.3945
-c2-nh-sy   78.160     121.130	SOURCE4           10	0.5133
-c3-nh-c3   63.530     114.440	SOURCE4          523	2.1428
-c3-nh-ca   64.560     117.770	SOURCE3            8	1.7521
-c3-nh-cc   63.650     121.180	SOURCE3            1	0.0000
-c3-nh-cd   64.170     119.220	SOURCE4          162	2.4515
-c3-nh-cf   63.620     119.920	SOURCE4           20	1.8571
-c3-nh-cz   63.010     125.510	SOURCE4           12	0.5177
-c3-nh-hn   46.460     114.950	SOURCE3           19	2.4787
-c3-nh-n2   67.890     112.350	SOURCE3            9	4.0058
-c3-nh-n    67.100     111.710	SOURCE4            6	2.4251
-c3-nh-na   66.920     112.430	SOURCE4            8	1.4219
-c3-nh-p2   60.930     123.350	SOURCE3            1	0.0000
-c3-nh-sy   78.350     116.120	SOURCE4           13	1.2830
-ca-nh-ca   64.340     127.460	SOURCE3            2	0.0002
-ca-nh-cc   63.730     129.910	SOURCE4           29	1.3269
-ca-nh-cd   63.880     129.310	SOURCE4            9	1.5610
-ca-nh-cl   62.010     113.150	SOURCE3            1	0.0000
-ca-nh-cx   63.110     123.630	SOURCE4           36	0.5899
-ca-nh-f    67.900     106.090	SOURCE3            3	1.0660
-ca-nh-hn   49.080     116.130	SOURCE4         1780	1.2853
-ca-nh-i    55.550     117.830	SOURCE3            1	0.0000
-ca-nh-n1   69.370     117.130	HF/6-31G*          1
-ca-nh-n2   67.820     121.110	SOURCE4           19	0.9700
-ca-nh-n3   68.180     114.210	SOURCE3            6	2.2412
-ca-nh-n4   68.560     108.940	SOURCE3            5	0.6562
-ca-nh-n    68.070     116.150	SOURCE4           12	0.8135
-ca-nh-na   68.580     114.540	SOURCE3            8	0.7807
-ca-nh-nh   68.490     114.870	SOURCE3            6	2.1432
-ca-nh-no   69.190     113.920	SOURCE3            4	2.9561
-ca-nh-o    69.640     121.920	SOURCE3            2	3.9630
-ca-nh-oh   69.150     112.800	SOURCE3            1	0.0000
-ca-nh-os   69.930     110.170	SOURCE3            3	0.6448
-ca-nh-p2   61.620     125.270	SOURCE3            8	5.1798
-ca-nh-p3   60.110     125.700	SOURCE3            3	5.7796
-ca-nh-p4   61.180     124.010	SOURCE3            3	2.5810
-ca-nh-p5   61.760     125.610	SOURCE3            3	0.5287
-ca-nh-s4   78.630     115.620	SOURCE3            3	0.3434
-ca-nh-s6   77.920     123.530	SOURCE4           33	2.0385
-ca-nh-s    75.150     122.540	SOURCE3            3	2.7001
-ca-nh-sh   78.190     121.410	SOURCE3            1	0.0000
-ca-nh-ss   78.160     121.500	SOURCE3            3	2.6255
-ca-nh-sy   76.750     125.260	SOURCE4           41	1.7517
-cc-nh-cx   63.320     122.820	SOURCE4           42	1.1841
-cc-nh-hn   48.860     117.160	SOURCE3           11	2.6137
-cc-nh-n2   68.230     119.660	SOURCE4            5	1.3903
-cc-nh-sy   77.480     122.910	SOURCE4           23	1.2029
-cd-nh-cx   62.500     126.090	SOURCE4           16	2.3269
-cd-nh-hn   48.860     117.160	SOURCE3           11	2.6137
-ce-nh-hn   48.340     115.620	SOURCE4          187	1.0421
-ce-nh-o    66.820     129.430	SOURCE3            1	0.0000
-ce-nh-sy   80.450     112.970	SOURCE4            7	1.0636
-cf-nh-hn   48.620     115.620	SOURCE4           16	1.3549
-cf-nh-o    67.070     129.430	SOURCE3            1	same_as_ce-nh-o
-cl-nh-cl   62.930     106.600	SOURCE3            1
-cl-nh-hn   43.080     104.140	SOURCE3            1	0.0000
-cx-nh-cx   86.530      62.020	SOURCE4           45	0.6189
-cx-nh-hn   45.790     118.890	SOURCE4            8	0.1391
-cz-nh-hn   48.790     121.240	SOURCE4           40	0.5682
-f -nh-f    66.930     101.700	SOURCE3            1	0.0000
-f -nh-hn   49.800     101.230	SOURCE3            1	0.0000
-hn-nh-hn   40.050     114.850	SOURCE4         1108	2.0811
-hn-nh-i    36.550     107.570	SOURCE3            1	0.0000
-hn-nh-n1   52.310     110.570	HF/6-31G*          1
-hn-nh-n2   50.080     118.220	SOURCE4           75	2.3319
-hn-nh-n3   50.050     109.120	SOURCE3            5	2.3680
-hn-nh-n4   49.690     104.400	SOURCE3            3	0.5056
-hn-nh-n    50.890     107.960	SOURCE4           16	1.2025
-hn-nh-na   50.950     107.910	SOURCE3           26	1.5528
-hn-nh-nh   50.320     110.640	SOURCE4            8	1.3390
-hn-nh-no   50.990     109.930	SOURCE4            7	0.2027
-hn-nh-o    52.990     116.450	SOURCE3            2	0.6063
-hn-nh-oh   51.130     106.550	SOURCE4            8	0.4590
-hn-nh-os   51.510     104.760	SOURCE3            3	0.4883
-hn-nh-p2   42.970     118.180	SOURCE3           21	3.6927
-hn-nh-p3   41.930     116.190	SOURCE3            3	3.0539
-hn-nh-p4   43.250     112.600	SOURCE3            3	0.8237
-hn-nh-p5   43.730     115.260	SOURCE3            3	0.9168
-hn-nh-s4   54.500     107.480	SOURCE3            3	1.3960
-hn-nh-s    51.650     114.370	SOURCE3            1	0.0000
-hn-nh-s6   55.730     109.980	SOURCE4           29	0.7478
-hn-nh-sh   54.760     112.250	SOURCE3            1	0.0000
-hn-nh-ss   54.360     113.890	SOURCE3            3	1.4030
-hn-nh-sy   54.780     111.230	SOURCE4           62	1.1413
-i -nh-i    59.800     115.820	SOURCE3            1
-n1-nh-n1   75.130     106.710	HF/6-31G*          1
-n2-nh-n2   70.760     117.500	SOURCE3            2	1.1907
-n2-nh-n3   69.630     115.540	SOURCE3            1	0.0000
-n2-nh-o    70.400     126.060	SOURCE3            1	0.0000
-n3-nh-n3   69.520     110.980	SOURCE3            1	0.0000
-n4-nh-n4   68.150     108.360	SOURCE3            1	0.0000
-na-nh-na   70.140     112.010	SOURCE3            1	0.0000
-hn-n -hn   39.730     117.850	SOURCE3           15	2.3694
-nh-nh-nh   70.070     112.230	SOURCE3            1	0.0000
-hn-n -i    36.080     117.240	SOURCE3            2	0.4435
-hn-n -n2   49.620     118.330	SOURCE3            5	2.2377
-hn-n -n3   48.690     117.220	SOURCE4           37	1.3737
-hn-n -n4   48.900     112.680	SOURCE3            3	1.9746
-hn-n -n    50.140     113.120	SOURCE3            7	3.2954
-hn-n -na   50.400     113.550	SOURCE3            8	1.9324
-hn-n -nc   50.760     115.240	SOURCE4           10	0.4966
-hn-n -nh   49.740     113.130	SOURCE4           12	1.2125
-hn-n -no   48.710     110.110	SOURCE3            1	0.0000
-hn-n -o    53.830     116.320	SOURCE3            2	0.0175
-n -nh-o    72.070     115.630	SOURCE3            1
-hn-n -oh   50.330     110.710	SOURCE4           46	1.1278
-no-nh-no   72.070     108.550	SOURCE3            1	0.0000
-hn-n -os   50.520     109.820	SOURCE4           12	0.6996
-hn-n -p2   41.490     118.050	SOURCE3            7	3.0564
-hn-n -p3   40.240     119.630	SOURCE3            2	0.0000
-hn-n -p4   41.880     115.710	SOURCE3            1	0.0000
-hn-n -p5   43.060     113.200	SOURCE4            6	1.0341
-hn-n -s4   52.120     112.460	SOURCE3            1	0.0000
-hn-n -s    52.060     114.920	SOURCE3            2	0.0260
-hn-n -s6   54.500     112.180	SOURCE4            6	0.6101
-hn-n -sh   53.400     114.910	SOURCE3            1	0.0000
-hn-n -ss   53.620     115.600	SOURCE3            3	0.6414
-hn-n -sy   54.450     112.340	SOURCE4           38	0.6039
-oh-nh-oh   72.150     106.270	SOURCE3            1
-o -nh-o    72.240     128.060	SOURCE3            1
-os-nh-os   72.410     105.270	SOURCE3            1
-p2-nh-p2   61.230     127.330	SOURCE3            2	2.7857
-p3-nh-p3   59.950     125.080	SOURCE3            1
-p5-nh-p5   65.370     112.760	SOURCE3            1
-s4-nh-s4  100.210     112.390	SOURCE3            1
-s6-nh-s6   99.870     120.270	SOURCE3            1
-sh-nh-sh   99.730     119.000	SOURCE3            1
-s -nh-s    95.590     118.730	SOURCE3            1	0.0000
-ss-nh-ss   99.620     119.250	SOURCE3            1
-i -n -i    60.660     118.200	SOURCE3            1	0.0000
-n2-n -n2   70.160     116.890	SOURCE3            1	0.0000
-n3-n -n3   68.020     117.940	SOURCE3            1	0.0000
-n4-n -n4   68.420     112.690	SOURCE3            1	0.0000
-na-n -na   69.610     117.380	SOURCE3            1	0.0000
-nc-n -nc   71.080     116.410	SOURCE3            1	0.0000
-nc-n -p2   63.760     117.210	SOURCE3            1
-nc-n -pc   63.550     117.210	SOURCE3            1	0.0000
-nd-n -nd   70.860     116.410	SOURCE3            1	same_as_nc-n-nc
-nd-n -p2   63.720     117.210	SOURCE3            1	same_as_nc-n-p2
-nd-n -pd   63.510     117.210	SOURCE3            1	same_as_nc-n-pc
-nh-n -nh   69.100     115.180	SOURCE3            1	0.0000
-n -n -n    69.890     114.620	SOURCE3            1	0.0000
-no-n -no   68.520     108.660	SOURCE3            1	0.0000
-br-no-o    58.480     113.190	SOURCE3            2	0.0000
-c1-no-o    71.340     116.630	SOURCE3            6	0.0000
-c2-no-o    69.870     116.870	SOURCE3            8	0.4200
-c3-no-o    66.960     116.560	SOURCE3            6	0.3959
-ca-no-o    68.740     118.100	SOURCE3           10	1.1524
-cc-no-o    70.340     117.520	SOURCE4          198	0.6255
-cl-no-o    61.610     115.080	SOURCE3            2	0.0000
-c -no-o    67.100     115.260	SOURCE3            1
-hn-no-o    55.310     115.490	SOURCE3            2	0.0000
-oh-n -oh   72.050     107.260	SOURCE3            1	0.0000
-i -no-o    54.600     116.310	SOURCE3            2	0.0000
-n1-no-o    73.780     115.000	HF/6-31G*          1
-n2-no-o    65.790     115.100	SOURCE2            2	2.4000
-n3-no-o    72.010     115.560	SOURCE3            6	0.6427
-n4-no-o    72.870     109.000	SOURCE3            2	0.0000
-na-no-o    72.240     115.490	SOURCE3           18	0.5640
-nh-no-o    74.080     115.710	SOURCE3            8	0.4811
-n -no-o    71.670     115.410	SOURCE3            8	0.3748
-no-no-o    59.920     112.380	SOURCE3            4	0.0000
-o -n -o    73.390     128.610	SOURCE3            3	1.0626
-o -no-o    77.150     125.130	SOURCE4          461	0.7605
-o -no-oh   74.090     114.700	SOURCE3            2	0.0000
-o -no-os   73.710     114.010	SOURCE3            8	0.9778
-o -no-p2   64.840     117.380	SOURCE3           20	0.8083
-o -no-p3   61.420     116.780	SOURCE3            6	0.4929
-o -no-p4   60.600     116.640	SOURCE3            6	0.0089
-o -no-p5   61.770     116.690	SOURCE3            8	0.4507
-o -no-s4   72.320     114.490	SOURCE3            6	0.5674
-o -no-s6   73.140     114.390	SOURCE3            6	0.8311
-o -no-s    81.060     119.810	SOURCE3            4	0.0042
-o -no-sh   79.650     116.100	SOURCE3            2	0.0000
-o -no-ss   78.810     115.580	SOURCE3            6	0.5860
-os-n -os   72.280     106.530	SOURCE3            1	0.0000
-p2-n -p2   61.200     119.620	SOURCE3            1
-p3-n -p3   62.850     108.730	SOURCE3            3	0.2591
-p4-n -p4   64.210     108.550	SOURCE3            1
-p5-n -p5   67.920      99.990	SOURCE3            1
-pc-n -pc   60.950     119.620	SOURCE3            1	0.0000
-pd-n -pd   60.950     119.620	SOURCE3            1	same_as_pc-n-pc
-s4-n -s4   97.760     113.750	SOURCE3            1	0.0000
-s6-n -s6   99.030     119.680	SOURCE3            1	0.0000
-sh-n -sh   98.560     119.030	SOURCE3            1	0.0000
-s -n -s    93.680     126.000	SOURCE3            1
-ss-n -ss   99.420     118.490	SOURCE3            1	0.0000
-br-oh-ho   42.150     101.600	SOURCE3            1	0.0000
-c1-oh-ho   50.200     108.760	SOURCE3            1	0.0000
-c2-oh-ho   49.910     108.980	SOURCE3            6	2.2379
-c3-oh-ho   47.090     108.160	SOURCE3           42	1.3034
-ca-oh-ho   48.850     109.470	SOURCE3            7	1.0405
-cc-oh-ho   50.060     106.970	SOURCE4           63	1.4230
-cd-oh-ho   49.840     107.160	SOURCE4           54	1.4035
-ce-oh-ho   49.700     106.840	SOURCE4           23	1.5653
-cf-oh-ho   50.070     107.190	SOURCE4           11	0.9954
-c -oh-ho   51.190     107.370	SOURCE3           34	1.6830
-cl-oh-ho   43.560     102.400	SOURCE2            1	0.0000
-cx-oh-ho   49.640     106.170	SOURCE3            3	0.0644
-cy-oh-ho   47.620     107.320	SOURCE4            5	0.4955
-f -oh-ho   48.470      96.800	SOURCE2            1	0.0000
-ho-oh-ho   41.930     104.800	SOURCE2            1	0.0000
-ho-oh-i    35.670     107.980	SOURCE3            2	0.0000
-ho-oh-n1   52.550     107.810	HF/6-31G*          1
-ho-oh-n2   50.570     102.740	SOURCE3            9	2.1286
-ho-oh-n3   50.610     102.330	SOURCE3            5	1.2591
-ho-oh-n4   49.440     106.630	SOURCE3            3	0.2770
-ho-oh-n    50.460     101.030	SOURCE3            6	1.4086
-ho-oh-na   50.240     103.710	SOURCE3            9	1.2590
-ho-oh-nh   49.970     102.420	SOURCE4           15	0.6819
-ho-oh-no   50.310     102.170	SOURCE3            1	0.0000
-ho-oh-o    47.260     100.870	SOURCE3            1
-ho-oh-oh   49.340      98.720	SOURCE3            2	0.0000
-ho-oh-os   49.580      99.690	SOURCE4           18	0.3384
-ho-oh-p2   44.140     109.450	SOURCE3            8	3.3491
-ho-oh-p3   42.540     110.640	SOURCE3            3	0.5191
-ho-oh-p4   43.670     110.190	SOURCE3            4	0.2372
-ho-oh-p5   44.150     110.140	SOURCE3           92	3.8033
-ho-oh-py   44.390     110.730	SOURCE3           79	1.7835
-ho-oh-s4   54.130     106.760	SOURCE4            9	0.4035
-ho-oh-s    51.720     100.150	SOURCE3            2	0.0000
-ho-oh-s6   57.540     109.200	SOURCE3           13	0.1856
-ho-oh-sh   54.390     106.240	SOURCE3            2	0.0661
-ho-oh-ss   54.540     107.060	SOURCE3            4	0.9967
-ho-oh-sy   55.940     106.410	SOURCE4           33	0.3729
-br-os-br   65.080     110.630	SOURCE3            1	0.0000
-c1-os-c1   66.990     115.020	SOURCE3            1	0.0000
-c1-os-c3   64.470     113.390	SOURCE3            1	0.0000
-c2-os-c2   65.950     113.140	SOURCE3            6	2.1932
-c2-os-c3   64.210     112.090	SOURCE3            7	4.1809
-c2-os-ca   65.430     113.590	SOURCE3            1	0.0000
-c2-os-n2   64.910     118.130	SOURCE3            1	0.0000
-c2-os-na   68.210     103.850	SOURCE3            4	0.6297
-c2-os-os   68.350     102.770	SOURCE3            1	0.0000
-c2-os-p5   61.090     126.370	SOURCE4            7	1.7939
-c2-os-ss   79.830     108.130	SOURCE3            1	0.0000
-c3-os-c3   62.390     112.450	SOURCE4         1293	1.6468
-c3-os-ca   62.270     117.970	SOURCE4         2495	1.4576
-c3-os-cc   62.430     117.580	SOURCE4          118	1.0660
-c3-os-cd   62.560     117.110	SOURCE4          130	1.0230
-c3-os-ce   62.850     115.700	SOURCE4           31	2.2296
-c3-os-cf   62.540     117.850	SOURCE4            6	1.2514
-c3-os-cl   60.430     110.500	SOURCE2            1	0.0000
-c3-os-cy   61.670     115.650	SOURCE4            5	0.2390
-c3-os-i    54.880     113.700	SOURCE3            1	0.0000
-c3-os-n1   66.310     113.500	HF/6-31G*          1
-c3-os-n2   65.920     108.120	SOURCE3            7	0.3048
-c3-os-n3   64.520     110.280	SOURCE4           14	1.9026
-c3-os-n4   64.880     110.500	SOURCE3            3	0.5426
-c3-os-n    65.400     109.520	SOURCE4           14	0.6827
-c3-os-na   64.540     109.910	SOURCE3            9	1.8268
-c3-os-nc   64.800     112.730	SOURCE3            2	1.0358
-c3-os-nd   64.800     112.730	SOURCE3            2	same_as_c3-os-nc
-c3-os-nh   65.220     109.690	SOURCE4            8	0.1662
-c3-os-no   63.890     113.800	SOURCE4           42	0.2726
-c3-os-o    65.620     103.000	SOURCE3            1	0.0000
-c3-os-oh   65.240     107.970	SOURCE4           11	0.4333
-c3-os-os   65.890     105.010	SOURCE3            7	0.6328
-c3-os-p2   63.400     115.470	SOURCE3            8	2.6374
-c3-os-p3   60.450     115.970	SOURCE3            3	0.3597
-c3-os-p4   61.300     117.480	SOURCE3            4	0.3850
-c3-os-p5   62.000     118.000	SOURCE3           31	1.2882
-c3-os-py   61.690     117.800	SOURCE3           16	0.9654
-c3-os-s4   77.610     111.500	SOURCE3            6	1.4240
-c3-os-s6   80.000     115.790	SOURCE4           60	1.2588
-c3-os-s    75.020     109.550	SOURCE3            1	0.0000
-c3-os-sh   78.050     112.820	SOURCE3            1	0.0000
-c3-os-ss   76.870     113.190	SOURCE3            3	0.2455
-ca-os-ca   63.310     119.950	SOURCE4          107	1.6535
-ca-os-cc   67.320     106.320	SOURCE4           56	2.1614
-ca-os-cd   66.250     109.770	SOURCE3            6	5.0326
-ca-os-n3   65.390     112.190	SOURCE3            1	0.0000
-ca-os-na   66.470     108.240	SOURCE3            1	0.0000
-ca-os-nc   66.090     113.680	SOURCE3            2
-ca-os-nd   66.090     113.680	SOURCE3            2
-ca-os-p5   61.600     123.420	SOURCE4           54	1.1358
-ca-os-s6   80.940     116.970	SOURCE4           15	0.9514
-c -os-c2   64.910     118.020	SOURCE4            7	0.3666
-c -os-c3   63.630     115.140	SOURCE3           17	1.8967
-c -os-c    64.540     120.640	SOURCE4            7	1.5114
-c -os-ca   63.750     120.870	SOURCE4          257	1.7209
-c -os-cc   64.150     119.620	SOURCE3            5	6.0675
-cc-os-cc   67.250     106.760	SOURCE4          192	0.6652
-cc-os-cd   63.800     118.620	SOURCE4           14	1.9764
-c -os-cd   64.150     119.620	SOURCE3            5	6.0675
-cc-os-na   65.510     111.660	SOURCE3           28	4.1343
-cc-os-nc   68.120     107.230	SOURCE3            6	2.7507
-cc-os-os   66.270     108.470	SOURCE3            2	0.0000
-cc-os-ss   75.750     119.590	SOURCE3            1	0.0000
-c -os-cy   71.750      91.100	SOURCE3            2	0.0155
-cd-os-cd   67.350     106.450	SOURCE4           60	0.9115
-cd-os-na   65.510     111.660	SOURCE3           28	4.1343
-cd-os-nd   68.120     107.230	SOURCE3            6	2.7507
-cd-os-os   66.270     108.470	SOURCE3            2	same_as_cc-os-os
-cd-os-ss   75.750     119.590	SOURCE3            1	same_as_cc-os-ss
-cl-os-cl   60.450     110.760	SOURCE3            2	0.0000
-c -os-n2   66.950     112.080	SOURCE4            6	0.1154
-c -os-n    66.830     112.100	SOURCE4            6	0.6163
-c -os-oh   66.500     110.500	SOURCE3            1	0.0000
-c -os-os   66.250     110.280	SOURCE4           10	1.3612
-c -os-p5   62.330     122.100	SOURCE4            5	0.5870
-c -os-sy   78.280     113.490	SOURCE3            1	0.0000
-cx-os-cx   85.270      61.820	SOURCE4          107	0.1793
-cx-os-n    88.980      59.990	SOURCE3            1	0.0000
-cx-os-os   90.380      56.520	SOURCE3            2	0.0000
-cy-os-cy   68.810      93.400	SOURCE2            2	1.4000
-f -os-f    63.940     103.300	SOURCE2            1	0.0000
-f -os-os   63.940     109.500	SOURCE2            1	0.0000
-i -os-i    58.060     115.670	SOURCE3            1	0.0000
-n1-os-n1   70.280     117.790	HF/6-31G*          1
-n2-os-n2   68.760     106.830	SOURCE3            1	0.0000
-n2-os-s6   84.320     111.300	SOURCE4            7	0.5651
-n3-os-n3   67.760     104.880	SOURCE3            1	0.0000
-n4-os-n4   65.660     114.680	SOURCE3            1	0.0000
-na-os-na   66.100     109.590	SOURCE3            1	0.0000
-na-os-ss   81.940     104.340	SOURCE3            1	0.0000
-nc-os-nc   68.170     110.400	SOURCE2            1	0.0000
-nc-os-ss   80.210     110.970	SOURCE3            1	0.0000
-nd-os-nd   68.170     110.400	SOURCE2            1	same_as_nc-os-nc
-nd-os-ss   80.210     110.970	SOURCE3            1	same_as_nc-os-ss
-nh-os-nh   67.810     108.290	SOURCE3            1	0.0000
-n -os-n    68.080     108.310	SOURCE3            1	0.0000
-no-os-no   66.400     111.860	SOURCE3            1	0.0000
-n -os-s6   83.370     113.620	SOURCE4            5	0.0928
-o -os-o    62.760     114.680	SOURCE3            1	0.0000
-p2-os-p2   64.670     120.020	SOURCE3            1	0.0000
-p2-os-p5   67.590     107.860	SOURCE3            1	0.0000
-p3-os-p3   60.040     121.220	SOURCE3            1	0.0000
-p3-os-py   65.620     105.580	SOURCE3            1	0.0000
-p5-os-p5   61.920     126.250	SOURCE3            1	0.0000
-s4-os-s4   99.450     111.630	SOURCE3            1	0.0000
-s6-os-s6  103.740     119.070	SOURCE3            2	0.4318
-sh-os-sh   97.950     118.950	SOURCE3            1	0.0000
-s -os-s    91.270     118.080	SOURCE3            1	0.0000
-ss-os-ss   97.420     115.640	SOURCE3            1	0.0000
-br-p2-br   65.020     108.600	SOURCE3            1
-br-p2-c2   63.020     102.320	SOURCE3            2	0.0146
-br-p2-n2   64.590     103.330	SOURCE3            1	0.0000
-br-p2-o    63.020     110.870	SOURCE3            1	0.0000
-br-p2-p2   63.350     115.460	SOURCE3            4	7.8622
-br-p2-s    82.100     110.520	SOURCE3            1	0.0000
-c1-p2-c1   62.650      99.040	SOURCE3            1
-c1-p2-c2   63.650     101.290	SOURCE3            1
-c1-p2-n2   66.100     101.790	SOURCE3            1
-c1-p2-o    66.040     107.620	SOURCE3            1
-c1-p2-p2   67.310      99.540	SOURCE3            1
-c1-p2-s    82.930     105.900	SOURCE3            1
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-c2-p2-c3   61.690     101.900	SOURCE3            4	0.1132
-c2-p2-ca   61.990     101.950	SOURCE3            1
-c2-p2-cl   61.200     102.720	SOURCE3            2	0.0000
-c2-p2-f    66.480     103.470	SOURCE3            2	0.0136
-c2-p2-hp   48.160      97.190	SOURCE3            3	0.0216
-c2-p2-i    54.100     101.940	SOURCE3            2	0.0368
-c2-p2-n2   69.040      99.880	SOURCE3            1
-c2-p2-n3   67.110     101.800	SOURCE3            1
-c2-p2-n4   62.450      98.260	SOURCE3            6	0.1522
-c2-p2-n    65.340     103.280	SOURCE3            4	3.3113
-c2-p2-na   64.790     103.990	SOURCE3            8	1.6834
-c2-p2-nh   65.840     105.170	SOURCE3            8	0.8263
-c2-p2-no   66.990      97.970	SOURCE3            3	0.4175
-c2-p2-o    66.350     115.160	SOURCE3            1
-c2-p2-oh   67.930     102.890	SOURCE3            3	0.8191
-c2-p2-os   69.280     102.120	SOURCE3            4	0.8783
-c2-p2-p2   69.100      99.560	SOURCE3            1
-c2-p2-p3   60.750      99.270	SOURCE3            4	1.1590
-c2-p2-p4   60.850      96.940	SOURCE3            1
-c2-p2-p5   60.620      97.610	SOURCE3            1
-c2-p2-s4   77.420      95.150	SOURCE3            1
-c2-p2-s6   77.560      95.510	SOURCE3            1
-c2-p2-s    85.340     105.530	SOURCE3            1
-c2-p2-sh   81.290     101.490	SOURCE3            3	0.0057
-c2-p2-ss   81.300     101.810	SOURCE3            4	0.5883
-c3-p2-c3   59.710      99.300	SOURCE3            1
-c3-p2-n2   64.420     100.820	SOURCE3            1	0.0000
-c3-p2-o    64.090     106.720	SOURCE3            1	0.0000
-c3-p2-os   65.020     101.340	SOURCE3            1	0.0000
-c3-p2-p2   65.390     100.480	SOURCE3            1	0.0000
-c3-p2-s    80.980     105.680	SOURCE3            1	0.0000
-ca-p2-ca   60.070      99.700	SOURCE3            1
-ca-p2-n2   64.770     100.820	SOURCE3            1
-ca-p2-n    66.610      89.970	SOURCE3            1
-ca-p2-na   66.630      89.210	SOURCE3            1
-ca-p2-o    64.430     106.880	SOURCE3            1
-ca-p2-s    80.490     107.930	SOURCE3            1
-c -p2-c2   62.160      97.300	SOURCE3            1
-c -p2-c    61.190      90.100	SOURCE3            1
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-cf-p2-o    64.940     107.440	SOURCE3            1	same_as_ce-p2-o
-cf-p2-s    82.030     105.540	SOURCE3            1	same_as_ce-p2-s
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-cl-p2-o    61.870     110.570	SOURCE3            1	0.0000
-cl-p2-p2   64.880     103.110	SOURCE3            1	0.0000
-cl-p2-s    79.650     110.110	SOURCE3            1	0.0000
-f -p2-f    67.450     107.100	SOURCE3            1
-f -p2-n2   69.660     103.570	SOURCE3            1	0.0000
-f -p2-o    70.010     110.610	SOURCE3            1	0.0000
-f -p2-p2   68.870     103.480	SOURCE3            1	0.0000
-f -p2-s    83.240     114.710	SOURCE3            2	5.2794
-hp-p2-hp   36.510      98.760	SOURCE3            1
-hp-p2-n1   49.670      95.180	SOURCE3            2	1.5708
-hp-p2-n2   51.270      95.540	SOURCE3           19	4.7352
-hp-p2-ne   51.040     100.100	SOURCE3           14	6.1290
-hp-p2-nf   51.040     100.100	SOURCE3           14	same_as_hp-p2-ne
-hp-p2-o    51.210     105.580	SOURCE3            1	0.0000
-hp-p2-p2   48.180     101.880	SOURCE3           27	12.9535
-hp-p2-p4   41.290      94.510	SOURCE3            1	0.0000
-hp-p2-p5   42.510      89.070	SOURCE3            1	0.0000
-hp-p2-pe   47.430      97.250	SOURCE3           16	8.8916
-hp-p2-pf   47.430      97.250	SOURCE3           16	same_as_hp-p2-pe
-hp-p2-s4   53.260      89.990	SOURCE3            1	0.0000
-hp-p2-s    61.200     102.520	SOURCE3            1	0.0000
-hp-p2-s6   54.080      88.130	SOURCE3            1	0.0000
-i -p2-i    57.140     104.160	SOURCE3            1
-i -p2-n2   55.340     101.770	SOURCE3            1	0.0000
-i -p2-o    53.280     109.510	SOURCE3            1	0.0000
-i -p2-p2   58.360     102.630	SOURCE3            1	0.0000
-i -p2-s    71.170     110.600	SOURCE3            1	0.0000
-n1-p2-n1   74.350      86.220	HF/6-31G*          1
-n2-p2-n2   72.910      98.000	SOURCE3            1
-n2-p2-n3   70.540     100.420	SOURCE3            1
-n2-p2-n4   66.370      93.420	SOURCE3            1	0.0000
-n2-p2-na   68.130     102.030	SOURCE3            1	0.0000
-n2-p2-nh   69.830     101.870	SOURCE3            2	0.8491
-n2-p2-no   69.740      98.120	SOURCE3            1	0.0000
-n2-p2-o    69.560     115.340	SOURCE3            1
-n2-p2-oh   68.760     109.720	SOURCE3            1	0.0000
-n2-p2-os   72.480     102.290	SOURCE3            1	0.0000
-n2-p2-p3   62.580      99.510	SOURCE3            1	0.0000
-n2-p2-p4   61.230     101.730	SOURCE3            1
-n2-p2-p5   63.780      93.680	SOURCE3            1
-n2-p2-s4   78.670      97.830	SOURCE3            1
-n2-p2-s6   78.860      98.140	SOURCE3            1
-n2-p2-s    85.870     112.940	SOURCE3            1
-n2-p2-sh   84.460     100.820	SOURCE3            1	0.0000
-n2-p2-ss   84.230     101.760	SOURCE3            1	0.0000
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-n3-p2-o    70.570     106.830	SOURCE3            1
-n3-p2-p2   70.440     100.580	SOURCE3            1
-n3-p2-s    87.340     105.750	SOURCE3            1
-n4-p2-n4   63.300      88.800	SOURCE3            1
-n4-p2-o    65.000     101.360	SOURCE3            1	0.0000
-n4-p2-p2   66.570      96.530	SOURCE3            1	0.0000
-n4-p2-s    81.040     104.980	SOURCE3            1	0.0000
-na-p2-na   64.300     106.100	SOURCE3            1
-na-p2-o    68.270     107.460	SOURCE3            1	0.0000
-na-p2-s    84.570     108.150	SOURCE3            1	0.0000
-ne-p2-o    73.070     107.710	SOURCE3            1
-ne-p2-s    89.700     105.500	SOURCE3            1
-nf-p2-o    73.070     107.710	SOURCE3            1	same_as_ne-p2-o
-nf-p2-s    89.700     105.500	SOURCE3            1	same_as_ne-p2-s
-nh-p2-nh   67.650     104.000	SOURCE3            1
-nh-p2-o    69.920     108.110	SOURCE3            2	0.6773
-nh-p2-p2   67.910     107.730	SOURCE3            3	3.1678
-nh-p2-s    85.580     109.620	SOURCE3            2	1.7725
-n -p2-n2   69.610      98.850	SOURCE3            1	0.0000
-n -p2-o    69.470     105.080	SOURCE3            1	0.0000
-no-p2-no   67.260      98.200	SOURCE3            1
-no-p2-o    69.400     104.870	SOURCE3            1	0.0000
-no-p2-p2   66.610     108.570	SOURCE3            3	8.2121
-no-p2-s    84.470     109.060	SOURCE3            2	5.4074
-n -p2-p2   68.780     102.120	SOURCE3            1	0.0000
-n -p2-s    83.340     112.340	SOURCE3            1	0.0000
-oh-p2-oh   71.860     100.100	SOURCE3            1
-oh-p2-p2   69.090     107.820	SOURCE3            2	2.6708
-oh-p2-s    87.090     109.750	SOURCE3            1	0.0000
-o -p2-o    70.950     119.960	SOURCE3            1
-o -p2-oh   70.850     110.460	SOURCE3            1	0.0000
-o -p2-os   72.860     108.810	SOURCE3            1	0.0000
-o -p2-p2   68.910     114.230	SOURCE3            1
-o -p2-p3   61.190     106.690	SOURCE3            1	0.0000
-o -p2-p4   61.150     104.370	SOURCE3            1
-o -p2-p5   61.090     104.490	SOURCE3            1
-o -p2-pe   59.000     145.960	SOURCE3            1
-o -p2-pf   59.000     145.960	SOURCE3            1	same_as_o-p2-pe
-o -p2-s4   76.220     106.590	SOURCE3            1
-o -p2-s6   77.110     105.040	SOURCE3            1
-o -p2-s    86.500     117.420	SOURCE3            1
-o -p2-sh   82.540     109.600	SOURCE3            1	0.0000
-os-p2-os   75.140      98.300	SOURCE3            1
-os-p2-p2   72.150     101.460	SOURCE3            1	0.0000
-o -p2-ss   82.710     109.600	SOURCE3            1	0.0000
-os-p2-s    88.770     108.470	SOURCE3            3	1.7065
-p2-p2-n2   72.700      97.400	SOURCE3            1
-p2-p2-p3   63.950     101.730	SOURCE3            1	0.0000
-p2-p2-p4   63.280     101.980	SOURCE3            1
-p2-p2-p5   64.100      99.330	SOURCE3            1
-p2-p2-s4   82.350      95.730	SOURCE3            1
-p2-p2-s6   82.540      95.950	SOURCE3            1
-p2-p2-s    87.130     111.280	SOURCE3            1
-p2-p2-sh   81.160     113.940	SOURCE3            3	8.5009
-p3-p2-p3   59.740     101.000	SOURCE3            1
-p3-p2-s    76.850     113.280	SOURCE3            2	6.7035
-p4-p2-s    79.510     103.890	SOURCE3            1
-p5-p2-p5   62.680      89.400	SOURCE3            1
-p5-p2-s    80.520     101.210	SOURCE3            1
-pe-p2-s    87.030     106.350	SOURCE3            1
-pf-p2-s    87.030     106.350	SOURCE3            1	same_as_pe-p2-s
-s4-p2-s4  102.320      85.300	SOURCE3            1
-s6-p2-s6   95.800      98.200	SOURCE3            1
-sh-p2-sh  105.800      98.500	SOURCE3            1
-s -p2-s   113.120     106.600	SOURCE3            1
-s -p2-s4   99.570     105.290	SOURCE3            1
-s -p2-s6   99.150     106.930	SOURCE3            1
-s -p2-sh  104.500     110.730	SOURCE3            2	0.0232
-s -p2-ss  103.090     114.140	SOURCE3            4	5.9223
-ss-p2-ss  106.390      97.900	SOURCE3            1
-br-p3-br   65.960     103.540	SOURCE3            1	0.0000
-br-p3-hp   43.060      96.360	SOURCE3            4	0.6701
-c1-p3-c1   61.500     100.500	SOURCE3            1	0.0000
-c1-p3-f    65.100      96.900	SOURCE2            1	0.0000
-c1-p3-hp   44.980      97.670	SOURCE3            2	0.0000
-c2-p3-c2   59.650     101.770	SOURCE3            3	0.0000
-c2-p3-hp   44.060      97.850	SOURCE3            4	0.0000
-c3-p3-c3   59.950      99.660	SOURCE3           40	0.9854
-c3-p3-ca   59.600     101.940	SOURCE3            2	0.0000
-c3-p3-cl   61.420      99.890	SOURCE3            1	0.0000
-c3-p3-f    63.510      97.800	SOURCE2            1	0.0000
-c3-p3-hp   43.910      97.660	SOURCE3            9	0.4096
-c3-p3-n2   63.720      96.550	SOURCE3            2	0.0000
-c3-p3-n3   62.780     101.180	SOURCE3           10	2.2338
-c3-p3-n4   61.660      96.940	SOURCE3            6	0.4815
-c3-p3-n    61.970     101.770	SOURCE3           12	2.4449
-c3-p3-na   62.590     100.170	SOURCE3            4	0.0554
-c3-p3-nh   61.770     104.500	SOURCE3            2	0.0000
-c3-p3-no   62.270      96.980	SOURCE3            2	0.0000
-c3-p3-o    62.860     111.670	SOURCE3           28	5.3387
-c3-p3-oh   64.890      98.210	SOURCE3            2	0.0000
-c3-p3-os   64.330      99.530	SOURCE3            3	1.7678
-c3-p3-p3   57.790     100.310	SOURCE3           18	2.1836
-c3-p3-p5   57.640     100.900	SOURCE3           10	2.7070
-c3-p3-s4   76.740      98.880	SOURCE3            8	6.2235
-c3-p3-s6   76.100     101.180	SOURCE3           12	6.4536
-c3-p3-sh   75.720      98.710	SOURCE3            2	0.0000
-c3-p3-ss   75.730      99.370	SOURCE3            2	0.0000
-ca-p3-ca   60.550      99.860	SOURCE3            1	0.0000
-ca-p3-hp   44.340      97.500	SOURCE3            2	0.0000
-c -p3-c3   60.100      97.060	SOURCE3            3	1.1490
-c -p3-c    58.350     100.900	SOURCE3            1	0.0000
-c -p3-hp   43.390      96.550	SOURCE3            6	0.5223
-cl-p3-cl   62.670     102.820	SOURCE3            1	0.0000
-cl-p3-f    63.640      99.200	SOURCE2            1	0.0000
-cl-p3-hp   44.110      96.300	SOURCE3            3	0.6203
-c -p3-os   70.240      81.320	SOURCE3            1	0.0000
-cx-p3-hp   44.010      95.200	SOURCE2            1	0.0000
-f -p3-f    68.840      97.400	SOURCE2            8	1.6636
-f -p3-hp   48.850      96.410	SOURCE3            2	0.0000
-f -p3-n3   66.890     100.600	SOURCE2            1	0.0000
-f -p3-os   67.790     102.200	SOURCE2            1	0.0000
-f -p3-p3   59.520      97.200	SOURCE2            1	0.0000
-hp-p3-hp   35.200      95.520	SOURCE3           44	2.4200
-hp-p3-i    37.430      96.190	SOURCE3            4	0.6454
-hp-p3-n1   49.970      92.980	HF/6-31G*          1
-hp-p3-n2   46.470      98.280	SOURCE3           10	1.8860
-hp-p3-n3   48.110      94.460	SOURCE3            2	0.0000
-hp-p3-n4   45.300      93.210	SOURCE3            2	0.0000
-hp-p3-n    47.100      95.150	SOURCE3            2	0.0000
-hp-p3-na   46.750      97.270	SOURCE3           12	0.9318
-hp-p3-nh   48.200      94.100	SOURCE3            2	0.0000
-hp-p3-no   46.080      93.060	SOURCE3            2	0.0000
-hp-p3-o    51.150     101.020	SOURCE3            2	0.0000
-hp-p3-oh   49.120      95.950	SOURCE3            2	0.0000
-hp-p3-os   48.580      97.350	SOURCE3            6	2.8326
-hp-p3-p2   40.920      99.110	SOURCE3           16	4.3022
-hp-p3-p3   40.500      95.520	SOURCE3            4	0.0844
-hp-p3-p4   40.370      95.950	SOURCE3            6	0.0489
-hp-p3-p5   40.510      95.540	SOURCE3            2	0.0000
-hp-p3-s4   54.390      95.490	SOURCE3            2	0.0000
-hp-p3-s6   55.380      92.950	SOURCE3            2	0.0000
-hp-p3-sh   53.620      94.210	SOURCE3            2	0.0000
-hp-p3-ss   53.780      94.610	SOURCE3            2	0.0000
-i -p3-i    58.550     105.250	SOURCE3            1	0.0000
-n1-p3-n1   73.380      90.440	HF/6-31G*          1
-n2-p3-n2   64.560     103.460	SOURCE3            1	0.0000
-n3-p3-n3   62.770     113.800	SOURCE3            1	0.0000
-n3-p3-o    68.780     107.100	SOURCE3            4	0.0000
-n3-p3-oh   68.930      98.360	SOURCE3            1
-n4-p3-n4   61.460     100.530	SOURCE3            1	0.0000
-na-p3-na   63.790     106.220	SOURCE3            1
-nh-p3-nh   64.100     109.110	SOURCE3            1	0.0000
-n -p3-n    64.000     104.580	SOURCE3            1
-n -p3-o    68.400     104.990	SOURCE3            4	0.0000
-no-p3-no   63.350      98.330	SOURCE3            1	0.0000
-oh-p3-oh   68.360     104.480	SOURCE3            1	0.0000
-o -p3-o    69.980     122.180	SOURCE3            2	7.8556
-o -p3-p3   56.940     116.740	SOURCE3           14	0.7525
-o -p3-p5   59.320     107.620	SOURCE3            4	0.0000
-o -p3-s4   78.140     110.700	SOURCE3            4	0.7259
-o -p3-s6   79.950     106.660	SOURCE3            6	3.4017
-os-p3-os   67.300     106.650	SOURCE3            1	0.0000
-p2-p3-p2   58.990     103.580	SOURCE3            1	0.0000
-p3-p3-p3   56.870     105.310	SOURCE3            4	3.5864
-p4-p3-p4   58.570      99.090	SOURCE3            1
-p5-p3-p5   58.650      99.100	SOURCE3            1	0.0000
-s4-p3-s4  100.040      98.260	SOURCE3            1	0.0000
-s6-p3-s6  100.770      97.780	SOURCE3            1	0.0000
-sh-p3-sh   93.590     107.580	SOURCE3            1	0.0000
-s -p3-s    87.250     131.320	SOURCE3            1
-ss-p3-ss   93.360     109.240	SOURCE3            1	0.0000
-br-p4-br   65.640     110.410	SOURCE3            1
-br-p4-o    60.420     124.800	SOURCE3            1
-c2-p4-c2   59.340     104.210	SOURCE3            1
-c2-p4-hp   44.230      99.500	SOURCE3            2	0.0000
-c2-p4-o    63.010     113.590	SOURCE3            1
-c3-p4-c3   59.460     102.550	SOURCE3            4	0.0192
-c3-p4-n2   62.470     103.170	SOURCE3            1
-c3-p4-n3   63.130     102.370	SOURCE3            1	0.0000
-c3-p4-n4   60.000      99.570	SOURCE3            1	0.0000
-c3-p4-n    62.290     103.260	SOURCE3            1	0.0000
-c3-p4-na   60.600     117.670	SOURCE3            5	19.0404
-c3-p4-nh   62.860     102.790	SOURCE3            1	0.0000
-c3-p4-no   61.120      99.800	SOURCE3            3	0.2151
-c3-p4-o    61.960     116.440	SOURCE3           25	2.6494
-c3-p4-oh   65.550      98.560	SOURCE3            2	0.4558
-c3-p4-os   65.800      98.010	SOURCE3            2	0.0931
-c3-p4-p2   56.110     109.270	SOURCE3            1
-c3-p4-p3   56.940     103.530	SOURCE3            1	0.0000
-c3-p4-p4   60.790     102.120	SOURCE3            1
-c3-p4-p5   56.380     104.150	SOURCE3            1
-c3-p4-sh   75.720     100.170	SOURCE3            2	0.0815
-c3-p4-ss   75.600     101.190	SOURCE3            1
-ca-p4-ca   58.870     107.770	SOURCE3            1
-ca-p4-o    63.970     111.640	SOURCE3            1
-cl-p4-cl   62.460     103.510	SOURCE3            1	0.0000
-cl-p4-o    61.910     116.530	SOURCE3            2	0.0000
-hp-p4-hp   36.070      99.210	SOURCE3            4	6.4572
-hp-p4-n1   48.330      99.910	HF/6-31G*          1
-hp-p4-o    50.250     109.350	SOURCE3            6	10.8284
-hp-p4-p3   39.650      98.960	SOURCE3            4	0.0000
-hp-p4-s    49.200     110.240	SOURCE3            4	4.1081
-i -p4-i    61.590     113.220	SOURCE3            2	6.7916
-i -p4-o    60.270     110.220	SOURCE3            4	9.7726
-n1-p4-n1   68.740     100.610	HF/6-31G*          1
-n1-p4-o    67.970     114.590	HF/6-31G*          1
-n2-p4-n2   66.360     102.540	SOURCE3            1
-n2-p4-o    65.230     120.280	SOURCE3            1
-n3-p4-o    67.920     113.270	SOURCE3            1	0.0000
-n4-p4-o    63.230     107.610	SOURCE3            1	0.0000
-na-p4-o    72.190     110.600	SOURCE3            5	1.3133
-nh-p4-nh   69.560      95.300	SOURCE3            1	0.0000
-nh-p4-o    66.920     115.860	SOURCE3            3	3.2712
-n -p4-o    65.600     117.990	SOURCE3            1	0.0000
-no-p4-o    63.000     114.690	SOURCE3            3	0.1070
-oh-p4-oh   72.990      95.710	SOURCE3            1	0.0000
-o -p4-o    72.010     117.220	SOURCE3            6	2.7792
-o -p4-oh   68.540     117.390	SOURCE3            4	1.0083
-o -p4-os   68.880     116.670	SOURCE3            4	0.6923
-o -p4-p2   56.720     121.350	SOURCE3            1
-o -p4-p3   57.580     114.000	SOURCE3            3	0.6663
-o -p4-p4   61.640     116.430	SOURCE3            1
-o -p4-p5   58.150     109.760	SOURCE3            1
-o -p4-s4   72.350     112.190	SOURCE3            1
-o -p4-s6   71.250     113.890	SOURCE3            1
-o -p4-s    75.540     112.780	SOURCE3            2	0.0000
-o -p4-sh   74.810     118.090	SOURCE3            1
-os-p4-os   71.510     100.340	SOURCE3            1	0.0000
-o -p4-ss   75.800     116.140	SOURCE3            4	1.0636
-p2-p4-p2   56.350     110.710	SOURCE3            1
-p3-p4-p3   54.380     114.980	SOURCE3            1	0.0000
-p4-p4-p4   61.300     107.380	SOURCE3            1
-p5-p4-p5   55.630     107.780	SOURCE3            1
-s4-p4-s4   93.720      96.240	SOURCE3            1
-s6-p4-s6   90.160     102.360	SOURCE3            1
-sh-p4-sh   98.440      98.810	SOURCE3            1	0.0000
-s -p4-s    93.540     106.300	SOURCE3            2	25.0119
-ss-p4-ss   96.270     104.410	SOURCE3            1	0.0000
-br-p5-br   67.070     103.380	SOURCE3            1	0.0000
-br-p5-o    62.390     114.650	SOURCE3            3	1.0910
-br-p5-oh   65.360     102.920	SOURCE3            4	0.5468
-c1-p5-c1   62.070     102.890	SOURCE3            1	0.0000
-c1-p5-o    64.450     115.770	SOURCE3            2	0.0000
-c1-p5-oh   66.220     102.790	SOURCE3            2	0.0000
-c2-p5-c2   57.300     106.560	SOURCE3            1
-c2-p5-o    63.330     109.240	SOURCE4            7	2.2628
-c2-p5-oh   64.000     101.690	SOURCE3            1
-c2-p5-os   63.780     103.340	SOURCE3            1
-c3-p5-c3   59.060     106.230	SOURCE3           14	2.6389
-c3-p5-hp   43.230     103.620	SOURCE4            7	1.1616
-c3-p5-n3   63.940     102.760	SOURCE3            1	0.0000
-c3-p5-o    63.790     112.500	SOURCE3           23	4.4203
-c3-p5-oh   65.260     101.560	SOURCE3           17	2.1803
-c3-p5-os   65.840     100.770	SOURCE4           51	2.0928
-c3-p5-p4   55.960     106.270	SOURCE3            1
-c3-p5-s    75.870     113.400	SOURCE3            4	2.0067
-c3-p5-ss   74.660     103.760	SOURCE3            1	0.0000
-ca-p5-ca   59.290     107.530	SOURCE3            1
-ca-p5-o    63.850     113.980	SOURCE3            1
-ca-p5-oh   65.600     101.770	SOURCE3            1
-ca-p5-os   65.310     103.750	SOURCE3            1
-c -p5-c    57.470     104.160	SOURCE3            1
-cl-p5-cl   62.400     103.700	SOURCE2            1	0.0000
-cl-p5-o    62.360     115.320	SOURCE3            2	0.0000
-cl-p5-oh   65.050     102.440	SOURCE3            2	0.0000
-c -p5-o    63.510     107.190	SOURCE4           16	0.5711
-c -p5-oh   63.500     102.120	SOURCE3            1
-f -p5-f    67.910      99.960	SOURCE2            4	0.9197
-f -p5-o    69.070     112.030	SOURCE4            7	0.5178
-f -p5-oh   69.260     101.980	SOURCE3            2	0.0000
-f -p5-os   69.530     102.700	SOURCE4            5	0.1524
-f -p5-s    77.040     117.400	SOURCE2            1	0.0000
-hp-p5-hp   34.260     101.090	SOURCE3            4	1.3036
-hp-p5-n1   49.690     101.320	HF/6-31G*          1
-hp-p5-o    48.280     116.580	SOURCE3            7	1.3282
-hp-p5-oh   48.850     101.450	SOURCE3            5	0.9084
-hp-p5-s    52.540     119.200	SOURCE2            1	0.0000
-i -p5-i    57.350     107.170	SOURCE3            1	0.0000
-i -p5-o    52.720     115.930	SOURCE3            3	0.0415
-i -p5-oh   56.650     102.260	SOURCE3            4	1.9577
-n1-p5-n1   73.170     101.550	HF/6-31G*          1
-n1-p5-o    71.450     113.780	HF/6-31G*          1
-n2-p5-n2   70.250     106.340	SOURCE3            1
-n2-p5-o    70.800     113.530	SOURCE3            1
-n2-p5-oh   71.420     102.400	SOURCE3            1
-n3-p5-n3   68.510     103.370	SOURCE4           47	2.1009
-n3-p5-nh   68.130     104.020	SOURCE4            5	1.8740
-n3-p5-o    68.760     114.640	SOURCE4           76	2.2728
-n3-p5-oh   69.420     104.180	SOURCE3            6	0.4373
-n3-p5-os   70.640     101.940	SOURCE4           34	2.3553
-n3-p5-s    78.990     117.120	SOURCE4            7	0.7109
-n4-p5-n4   62.620     102.200	SOURCE3            1	0.0000
-n4-p5-o    65.690     109.780	SOURCE3            5	2.7519
-n4-p5-oh   67.490      98.480	SOURCE3            6	0.4104
-n4-p5-os   69.210      94.550	SOURCE3            2	0.0000
-na-p5-na   64.830     108.570	SOURCE3            1	0.0000
-na-p5-o    67.730     113.430	SOURCE3           11	0.8968
-na-p5-oh   68.960     102.070	SOURCE3           16	1.4144
-na-p5-os   69.040     103.060	SOURCE3            4	0.7463
-nh-p5-nh   69.500      99.510	SOURCE3            1	0.0000
-nh-p5-o    67.300     118.910	SOURCE3            3	1.3237
-nh-p5-oh   69.360     103.810	SOURCE3            2	0.0000
-nh-p5-os   70.950     100.510	SOURCE3            2	0.0000
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-n -p5-o    69.370     108.730	SOURCE4            5	0.2571
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-no-p5-os   66.640     101.700	SOURCE3            4	0.0565
-n -p5-os   70.090     100.480	SOURCE3            2	0.0000
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-oh-p5-s    85.370     102.880	SOURCE3            3	1.6044
-oh-p5-sh   80.940     101.410	SOURCE3            2	0.0000
-oh-p5-ss   78.780     104.330	SOURCE3            6	2.0112
-o -p5-o    73.530     115.800	SOURCE3           17	5.7902
-o -p5-oh   69.980     115.260	SOURCE4          740	1.3004
-o -p5-os   70.340     116.090	SOURCE3           35	3.2062
-o -p5-p2   58.380     114.600	SOURCE3            1
-o -p5-p3   57.310     115.480	SOURCE3            9	2.1084
-o -p5-p4   56.910     114.660	SOURCE3            1
-o -p5-p5   62.020     113.440	SOURCE3            1
-o -p5-s4   80.110     110.230	SOURCE3            1
-o -p5-s6   79.570     111.750	SOURCE3            1
-o -p5-s    81.840     116.940	SOURCE3            3	2.9506
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-os-p5-p5   63.870     104.480	SOURCE3            1
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-p3-p5-p3   56.920     105.230	SOURCE3            3	5.1024
-p4-p5-p4   57.300     101.620	SOURCE3            1
-p5-p5-p5   59.250     112.720	SOURCE3            1
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-s -p5-s   100.790     114.130	SOURCE3            1	0.0000
-ss-p5-ss   93.470     109.610	SOURCE3            1	0.0000
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-c2-pe-ne   66.880      98.700	SOURCE3           12	5.3383
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-n2-pe-pe   61.500     109.400	SOURCE3            1	0.0000
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-n2-pe-py   68.340      93.680	SOURCE3            1	0.0000
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-o -pe-o    70.340     119.960	SOURCE3            1	0.0000
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-o -pe-pe   53.630     145.960	SOURCE3            1	0.0000
-o -pe-px   65.790     104.370	SOURCE3            1	0.0000
-o -pe-py   65.210     104.490	SOURCE3            1	0.0000
-o -pe-s    86.750     117.420	SOURCE3            2	0.0426
-o -pe-sx   76.900     106.590	SOURCE3            1	0.0000
-o -pe-sy   75.980     105.040	SOURCE3            1	0.0000
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-s -pe-s    88.130     178.440	SOURCE3            1	0.0000
-s -pe-sx   99.120     108.320	SOURCE3            2	3.0318
-s -pe-sy   98.190     106.930	SOURCE3            1	0.0000
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-o -pf-pf   53.630     145.960	SOURCE3            1	same_as_o-pe-pe
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-p2-pf-py   62.850     110.870	SOURCE3            3	same_as_p2-pe-py
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-c3-s4-n    40.220      96.070	SOURCE3            4	1.0354
-c3-s4-n4   38.790      92.470	SOURCE3            1	0.0000
-c3-s4-na   40.740      93.070	SOURCE3           10	1.8813
-c3-s4-nh   40.360      97.080	SOURCE3            1	0.0000
-c3-s4-no   39.130      89.530	SOURCE3            1	0.0000
-c3-s4-o    41.060     106.210	SOURCE3           60	2.0426
-c3-s4-oh   42.680      90.250	SOURCE4            8	0.3023
-c3-s4-os   42.690      90.060	SOURCE3            4	0.4484
-c3-s4-p2   37.780      94.370	SOURCE3            1
-c3-s4-p3   38.650      96.540	SOURCE3            4	1.3634
-c3-s4-p4   36.430      97.400	SOURCE3            1
-c3-s4-p5   38.720      99.180	SOURCE3            1
-c3-s4-s4   50.930      89.500	SOURCE3            1
-c3-s4-s    48.550      98.720	SOURCE3            2	0.0185
-c3-s4-s6   48.800      97.480	SOURCE3            1
-c3-s4-sh   48.100      94.660	SOURCE3            1	0.0000
-c3-s4-ss   47.970      95.310	SOURCE3            3	1.4101
-ca-s4-ca   39.580      95.210	SOURCE3            1
-ca-s4-o    41.300     106.630	SOURCE3            1
-c -s4-c3   38.500      95.070	SOURCE3            1
-c -s4-c    39.630      86.830	SOURCE3            1
-cl-s4-cl   38.990      97.680	SOURCE3            1	0.0000
-cl-s4-o    39.110     108.340	SOURCE3            2	0.0000
-c -s4-o    40.030     106.170	SOURCE3            1
-cx-s4-cx   54.250      48.800	SOURCE2            1	0.0000
-cx-s4-o    40.110     110.000	SOURCE2            1	0.0000
-f -s4-f    43.790      92.710	SOURCE2            3	0.1490
-f -s4-o    43.870     106.810	SOURCE2            2	0.0100
-f -s4-s    47.340     107.500	SOURCE2            1	0.0000
-hs-s4-hs   23.650      87.000	SOURCE3            2	0.0202
-hs-s4-n1   32.050      90.510	HF/6-31G*          1
-hs-s4-o    31.160     110.270	SOURCE3            5	0.1908
-i -s4-i    34.070      97.290	SOURCE3            1
-i -s4-o    29.610     113.910	SOURCE3            1	0.0000
-n1-s4-n1   45.300      94.020	HF/6-31G*          1
-n1-s4-o    43.950     110.090	HF/6-31G*          1
-n2-s4-n2   47.410      90.170	SOURCE3            1
-n2-s4-o    45.130     107.570	SOURCE3            1
-n3-s4-n3   43.100      91.190	SOURCE3            1	0.0000
-n3-s4-o    42.290     109.070	SOURCE3            6	2.3605
-n4-s4-n4   37.790      94.610	SOURCE3            1	0.0000
-n4-s4-o    39.520     104.910	SOURCE3            3	0.4370
-na-s4-na   39.810     103.100	SOURCE3            1
-na-s4-o    41.620     109.750	SOURCE3           10	2.6919
-nh-s4-nh   43.150      92.240	SOURCE3            1	0.0000
-nh-s4-o    42.790     107.540	SOURCE3            3	0.0401
-n -s4-n    42.570      91.300	SOURCE3            1
-n -s4-o    42.600     105.700	SOURCE3            4	1.6857
-no-s4-no   39.760      83.400	SOURCE3            1	0.0000
-no-s4-o    39.370     103.580	SOURCE3            3	1.5109
-oh-s4-oh   43.170     100.340	SOURCE3            1
-o -s4-o    46.570     110.610	SOURCE3            5	3.6413
-o -s4-oh   43.430     110.130	SOURCE4           10	0.5760
-o -s4-os   43.590     109.020	SOURCE3            8	1.5005
-o -s4-p2   37.660     106.770	SOURCE3            1
-o -s4-p3   39.430     106.510	SOURCE3            8	4.0943
-o -s4-p4   37.270     103.360	SOURCE3            1
-o -s4-p5   42.180      96.950	SOURCE3            1
-o -s4-s4   50.530     104.550	SOURCE3            1
-o -s4-s    48.850     112.220	SOURCE3            4	2.8682
-o -s4-s6   50.940     102.840	SOURCE3            1
-o -s4-sh   47.960     107.510	SOURCE3            3	0.7511
-os-s4-os   44.590      93.680	SOURCE3            2	2.4166
-o -s4-ss   47.560     109.490	SOURCE3            5	1.8509
-p2-s4-p2   38.360      92.620	SOURCE3            1
-p3-s4-p3   39.590      95.710	SOURCE3            2	1.2239
-p5-s4-p5   40.900      93.860	SOURCE3            1
-s4-s4-s4   65.560      90.170	SOURCE3            1
-s4-s4-s6   65.560      90.170	SOURCE3            1
-s6-s4-s6   64.380      93.520	SOURCE3            1
-sh-s4-sh   58.920     102.760	SOURCE3            1	0.0000
-sh-s4-ss   58.980     102.640	SOURCE3            1
-s -s4-s    60.000     108.080	SOURCE3            1	0.0000
-ss-s4-ss   61.190      95.470	SOURCE3            1	0.0000
-br-s6-br   41.990     101.570	SOURCE3            1	0.0000
-br-s6-c3   39.570      98.990	SOURCE3            1	0.0000
-br-s6-f    39.450     100.600	SOURCE2            1	0.0000
-br-s6-o    39.980     107.580	SOURCE3            6	0.3000
-c1-s6-c1   40.100      99.990	SOURCE3            1	0.0000
-c1-s6-o    42.610     108.230	SOURCE3            4	0.0000
-c2-s6-c2   38.710     102.750	SOURCE3            1
-c2-s6-c3   38.310     104.050	SOURCE3            1
-c2-s6-o    42.250     106.580	SOURCE3            1
-c3-s6-c3   38.390     102.830	SOURCE3            7	1.2531
-c3-s6-ca   38.480     103.170	SOURCE3            1
-c3-s6-cy   39.140      94.570	SOURCE4            8	0.4183
-c3-s6-f    41.130      97.110	SOURCE3            1	0.0000
-c3-s6-hs   28.120     100.620	SOURCE3            1	0.0000
-c3-s6-i    31.800      97.740	SOURCE3            1	0.0000
-c3-s6-n2   39.680     112.950	SOURCE4           11	0.7920
-c3-s6-n3   41.120     101.380	SOURCE4           60	0.9507
-c3-s6-n    39.940     102.970	SOURCE3            4	0.8785
-c3-s6-n4   38.370      99.400	SOURCE3            3	0.4695
-c3-s6-na   39.840     102.810	SOURCE3           10	3.1256
-c3-s6-nh   39.880     104.310	SOURCE4           34	1.5848
-c3-s6-no   37.590      99.570	SOURCE3            1	0.0000
-c3-s6-o    41.660     108.320	SOURCE3          112	1.8014
-c3-s6-oh   42.370      98.600	SOURCE4           42	0.8366
-c3-s6-os   42.970      96.320	SOURCE4           30	0.4539
-c3-s6-p2   35.860     106.470	SOURCE3            1
-c3-s6-p3   37.690     103.400	SOURCE3            3	0.8516
-c3-s6-p4   35.150     104.120	SOURCE3            1
-c3-s6-p5   38.150     103.460	SOURCE3            1
-c3-s6-s4   48.920      98.100	SOURCE3            1
-c3-s6-s    48.070     104.500	SOURCE3            1	0.0000
-c3-s6-s6   47.990     101.950	SOURCE3            1
-c3-s6-sh   47.570     101.840	SOURCE3            1	0.0000
-c3-s6-ss   47.260     102.470	SOURCE3            3	1.7451
-ca-s6-ca   38.670     103.080	SOURCE3            1
-ca-s6-o    42.780     104.070	SOURCE4           59	0.5636
-c -s6-c3   37.620     101.240	SOURCE3            1
-c -s6-c    36.960      99.820	SOURCE3            1
-cc-s6-o    42.850     103.630	SOURCE4            9	0.5934
-cl-s6-cl   38.290     101.250	SOURCE3            1	0.0000
-cl-s6-f    38.940      99.000	SOURCE2            1	0.0000
-cl-s6-o    39.360     107.660	SOURCE3            4	0.0000
-c -s6-o    40.020     107.970	SOURCE3            1
-c -s6-os   40.270     102.120	SOURCE3            1
-cx-s6-cx   53.940      54.700	SOURCE2            1	0.0000
-cy-s6-o    39.940     110.220	SOURCE4           20	1.1009
-f -s6-f    44.300      94.700	SOURCE2            3	0.9899
-f -s6-o    45.290     106.480	SOURCE3            2	0.0000
-hs-s6-hs   22.430      99.020	SOURCE3            2	0.0595
-hs-s6-n1   34.230      97.270	HF/6-31G*          1
-hs-s6-o    32.480     107.600	SOURCE3           10	0.0343
-i -s6-i    33.730      99.250	SOURCE3            1
-i -s6-o    29.870     109.740	SOURCE3            2	0.0000
-n1-s6-n1   52.370      95.520	HF/6-31G*          1
-n1-s6-o    49.300     107.520	HF/6-31G*          1
-n2-s6-n2   47.050      98.610	SOURCE3            1
-n2-s6-o    45.100     116.410	SOURCE3            3	5.0830
-n2-s6-oh   44.890     106.960	SOURCE3            2	0.0000
-n2-s6-os   45.860     103.250	SOURCE3            1
-n3-s6-n3   44.730      98.570	SOURCE4            7	0.2690
-n3-s6-o    45.610     106.800	SOURCE3           14	1.7908
-n3-s6-os   45.580      99.260	SOURCE4            8	0.5141
-n4-s6-n4   37.520     101.850	SOURCE3            1	0.0000
-n4-s6-o    41.190     102.920	SOURCE3           10	1.5434
-na-s6-na   42.390      98.040	SOURCE3            1
-na-s6-o    44.090     105.670	SOURCE3           20	0.8019
-nh-s6-nh   43.940      94.560	SOURCE3            1	0.0000
-nh-s6-o    43.940     109.120	SOURCE3            6	0.9556
-n -s6-n    41.410     104.160	SOURCE3            1
-n -s6-o    44.260     105.910	SOURCE3            8	0.2953
-no-s6-no   38.320      91.630	SOURCE3            1	0.0000
-no-s6-o    39.210     107.430	SOURCE3            6	1.5494
-n -s6-os   44.300      99.230	SOURCE4            5	0.9794
-oh-s6-oh   46.090     100.340	SOURCE3            6	0.0076
-oh-s6-os   47.130      96.620	SOURCE4           26	0.6688
-oh-s6-p2   37.140     109.670	SOURCE3            2	0.0000
-o -s6-o    46.660     119.730	SOURCE4          324	2.0530
-o -s6-oh   46.380     108.210	SOURCE3           18	0.7437
-o -s6-os   46.660     107.840	SOURCE3           12	0.7025
-o -s6-p2   37.890     106.610	SOURCE3            1
-o -s6-p3   39.630     107.070	SOURCE3           22	1.0550
-o -s6-p4   36.540     105.670	SOURCE3            1
-o -s6-p5   40.380     106.640	SOURCE3            1
-o -s6-s4   49.910     107.850	SOURCE3            1
-o -s6-s    50.300     110.290	SOURCE3            6	2.2405
-o -s6-s6   50.330     106.070	SOURCE3            1
-o -s6-sh   49.520     106.810	SOURCE3            6	0.6292
-os-s6-os   46.800      98.700	SOURCE3            1	0.0000
-o -s6-ss   49.150     107.430	SOURCE3           10	1.1423
-p3-s6-p3   37.080     110.170	SOURCE3            4	5.3678
-p5-s6-p5   38.770     104.490	SOURCE3            1
-s4-s6-s4   61.650     101.990	SOURCE3            1
-s4-s6-s6   65.560      90.170	SOURCE3            1
-s6-s6-s6   61.260     103.290	SOURCE3            1
-sh-s6-sh   59.550     106.430	SOURCE3            1	0.0000
-sh-s6-ss   60.490     102.640	SOURCE3            1
-s -s6-s    60.770     109.340	SOURCE3            1	0.0000
-ss-s6-ss   60.590     101.820	SOURCE3            1	0.0000
-br-sh-hs   27.240      95.640	SOURCE3            1	0.0000
-c1-sh-hs   30.170      95.990	calculated_based_on_C#C-SH       0
-c2-sh-hs   28.660      97.080	SOURCE4            5	0.3132
-c3-sh-hs   28.120      96.600	SOURCE3           12	0.8009
-ca-sh-hs   28.980      94.840	SOURCE4           13	0.4130
-cc-sh-hs   29.040      95.380	SOURCE4            8	1.1410
-c -sh-hs   28.760      96.070	SOURCE3            6	1.1164
-f -sh-hs   30.090      96.500	SOURCE3            1	0.0000
-hs-sh-hs   23.430      93.720	SOURCE3            3	0.4777
-hs-sh-i    23.210      96.440	SOURCE3            1	0.0000
-hs-sh-n1   32.340      93.510	HF/6-31G*          1
-hs-sh-n2   30.110      95.820	SOURCE3            5	3.1495
-hs-sh-n    30.290      95.590	SOURCE3            4	3.9065
-hs-sh-n3   30.070      95.980	SOURCE3            3	1.1735
-hs-sh-n4   29.500      93.130	SOURCE3            3	0.1675
-hs-sh-na   30.110      97.380	SOURCE3            9	1.0223
-hs-sh-nh   29.730     101.110	SOURCE3            1	0.0000
-hs-sh-no   29.630      92.930	SOURCE3            1	0.0000
-hs-sh-o    30.170     109.230	SOURCE3            2	0.0068
-hs-sh-oh   30.500      98.640	SOURCE3            2	0.0605
-hs-sh-os   30.880      98.150	SOURCE3            3	0.1661
-hs-sh-p2   27.940      99.120	SOURCE3           10	5.4110
-hs-sh-p3   26.260      95.810	SOURCE3            3	0.4396
-hs-sh-p4   26.700      94.220	SOURCE3            4	0.7605
-hs-sh-p5   27.090      94.520	SOURCE3            3	0.5589
-hs-sh-s    32.420     102.870	SOURCE3            2	0.0000
-hs-sh-s4   33.290      92.160	SOURCE3            3	1.6519
-hs-sh-s6   33.980      93.830	SOURCE3            3	1.2561
-hs-sh-sh   33.890      99.070	SOURCE3            2	0.0000
-hs-sh-ss   33.730      99.170	SOURCE3            3	0.2457
-br-ss-br   41.920     102.920	SOURCE3            1	0.0000
-br-ss-c3   39.460      99.030	SOURCE3            1	0.0000
-c1-ss-c1   41.480      98.300	SOURCE2            1	0.0000
-c1-ss-c3   39.350      99.900	SOURCE2            1	0.0000
-c2-ss-c2   39.870      99.560	SOURCE3            1	0.0000
-c2-ss-c3   38.710     100.370	SOURCE4          100	2.3280
-c2-ss-cy   40.860      88.610	SOURCE4           27	0.4481
-c2-ss-n2   40.330     106.760	SOURCE3            1	0.0000
-c2-ss-na   40.680     100.510	SOURCE3            6	6.9702
-c2-ss-os   43.660      89.760	SOURCE3            1	0.0000
-c2-ss-ss   51.300      92.260	SOURCE3            1	0.0000
-c3-ss-c3   37.940      99.920	SOURCE3           14	2.0723
-c3-ss-ca   38.040     102.120	SOURCE4          161	1.3084
-c3-ss-cc   38.610     100.850	SOURCE4           74	1.3149
-c3-ss-cd   38.730     100.210	SOURCE4           13	1.3340
-c3-ss-cl   37.940      99.400	SOURCE2            1	0.0000
-c3-ss-cy   38.750      94.320	SOURCE4           62	0.3646
-c3-ss-f    39.670      97.490	SOURCE3            1	0.0000
-c3-ss-i    35.060     100.000	SOURCE3            1	0.0000
-c3-ss-n1   41.250      98.440	HF/6-31G*          1
-c3-ss-n2   41.260      96.420	SOURCE3            5	1.3604
-c3-ss-n3   40.110      98.830	SOURCE3            3	0.2909
-c3-ss-n    39.860     100.300	SOURCE3            4	0.6579
-c3-ss-n4   39.380      97.790	SOURCE3            3	0.2002
-c3-ss-na   39.740     100.140	SOURCE3           12	1.7415
-c3-ss-nh   39.890     100.630	SOURCE3            1	0.0000
-c3-ss-no   39.050      98.620	SOURCE3            1	0.0000
-c3-ss-o    40.460     106.600	SOURCE3            2	1.6714
-c3-ss-oh   40.850      98.280	SOURCE3            2	1.4326
-c3-ss-os   40.650      98.210	SOURCE3            4	1.7097
-c3-ss-p2   39.660      98.410	SOURCE3            8	0.9454
-c3-ss-p3   37.720      98.700	SOURCE3            3	0.0356
-c3-ss-p4   38.030      98.160	SOURCE3            4	0.1361
-c3-ss-p5   37.500     100.220	SOURCE4           23	1.1410
-c3-ss-s4   47.600      96.370	SOURCE3            3	0.0202
-c3-ss-s    47.470     101.900	SOURCE3            1	0.0000
-c3-ss-s6   48.260      96.760	SOURCE3            3	1.5680
-c3-ss-sh   47.800     101.930	SOURCE3            1	0.0000
-c3-ss-ss   47.780     103.100	SOURCE4           70	1.3377
-ca-ss-ca   39.270      98.710	SOURCE4           97	1.2321
-ca-ss-cc   41.730      89.010	SOURCE4           88	1.2324
-ca-ss-cd   41.420      90.360	SOURCE4           46	0.9833
-ca-ss-cl   37.980     101.050	SOURCE3            1	0.0000
-ca-ss-n    41.150      97.160	SOURCE3            1
-ca-ss-na   40.520      99.320	SOURCE3            1
-ca-ss-nc   43.300      94.760	SOURCE3            1	0.0000
-ca-ss-nd   43.300      94.760	SOURCE3            1	same_as_ca-ss-nc
-ca-ss-ss   47.820     104.900	SOURCE4           19	0.8743
-c -ss-c2   41.060      92.430	SOURCE3            1	0.0000
-c -ss-c3   38.470     100.290	SOURCE3            5	2.2127
-c -ss-c    38.920     101.400	SOURCE3            1	0.0000
-c -ss-cc   41.050      92.430	SOURCE4           14	2.3600
-cc-ss-cc   41.930      89.910	SOURCE3           11	2.2164
-cc-ss-cd   41.970      89.740	SOURCE4           49	0.7509
-cc-ss-n    41.560      97.160	SOURCE3            1	same_as_cd-ss-n
-cc-ss-na   40.910      99.330	SOURCE3           18	same_as_cd-ss-na
-cc-ss-nc   44.100      93.610	SOURCE4           10	0.8252
-cc-ss-os   41.600      98.810	SOURCE3            2	2.1583
-cc-ss-ss   48.670     102.460	SOURCE3            2	0.0000
-cd-ss-cd   41.930      89.910	SOURCE3           11	2.2164
-cd-ss-n    41.560      97.160	SOURCE3            1	0.0000
-cd-ss-na   40.910      99.330	SOURCE3           18	2.5847
-cd-ss-nd   43.630      95.660	SOURCE3            3	0.0000
-cd-ss-os   41.600      98.810	SOURCE3            2	same_as_cc-ss-os
-cd-ss-ss   50.980      93.360	SOURCE4           11	0.3795
-cl-ss-cl   37.900     103.370	SOURCE3            1	0.0000
-cx-ss-cx   54.740      48.300	SOURCE2            1	0.0000
-f -ss-f    41.410      98.300	SOURCE2            1	0.0000
-f -ss-ss   47.400     108.300	SOURCE2            1	0.0000
-i -ss-i    36.380     106.290	SOURCE3            1	0.0000
-n1-ss-n1   45.720      96.960	HF/6-31G*          1
-n2-ss-n2   44.500      96.750	SOURCE3            1	0.0000
-n3-ss-n3   41.610     102.340	SOURCE3            1	0.0000
-n4-ss-n4   39.760     101.190	SOURCE3            1	0.0000
-na-ss-na   41.250     102.810	SOURCE3            1	0.0000
-nc-ss-nc   46.990      97.750	SOURCE4            8	0.3345
-nd-ss-nd   46.580      99.500	SOURCE2            1	same_as_nc-ss-nc
-nh-ss-nh   40.860     107.890	SOURCE3            1	0.0000
-n -ss-n    41.570     103.100	SOURCE3            1	0.0000
-no-ss-no   38.430     106.430	SOURCE3            1	0.0000
-oh-ss-oh   42.690     104.250	SOURCE3            1	0.0000
-o -ss-o    43.680     119.300	SOURCE2            1	0.0000
-o -ss-p5   38.880     106.410	SOURCE3            1	0.0000
-o -ss-s6   49.380     105.390	SOURCE3            1
-os-ss-os   42.400     102.990	SOURCE3            1	0.0000
-o -ss-ss   49.130     112.700	SOURCE2            1	0.0000
-p2-ss-p2   41.220      99.520	SOURCE3            1	0.0000
-p3-ss-p3   37.800     101.670	SOURCE3            1
-p5-ss-p5   40.330      89.830	SOURCE3            1	0.0000
-s4-ss-s4   60.990      96.080	SOURCE3            1	0.0000
-s4-ss-s6   60.060     101.260	SOURCE3            1
-s6-ss-s6   60.590     101.810	SOURCE3            1	0.0000
-sh-ss-sh   60.410     107.540	SOURCE3            1	0.0000
-sh-ss-ss   60.950     106.530	SOURCE3            1
-s -ss-s    57.790     115.040	SOURCE3            1
-ss-ss-ss   60.570     108.760	SOURCE4            8	0.2385
-c3-sx-ca   38.700      96.410	SOURCE4           13	0.3130
-c3-sx-cc   39.120      95.110	SOURCE4           17	0.6557
-c3-sx-ce   39.300      94.950	SOURCE3            3	0.0007
-c3-sx-cf   39.300      94.950	SOURCE3            3	same_as_c3-sx-ce
-c3-sx-ne   40.880      90.060	SOURCE3            5	1.9627
-c3-sx-nf   40.880      90.060	SOURCE3            5	same_as_c3-sx-ne
-c3-sx-o    40.630     107.880	SOURCE3           30	0.8721
-c3-sx-pe   38.060      94.320	SOURCE3            7	0.5547
-c3-sx-pf   38.060      94.320	SOURCE3            7	same_as_c3-sx-pe
-c3-sx-px   36.710      96.460	SOURCE3            3	1.3351
-c3-sx-py   36.650      95.670	SOURCE3            1	0.0000
-c3-sx-sx   45.310      91.470	SOURCE3            4	1.9919
-c3-sx-sy   46.490      95.470	SOURCE3            3	2.8422
-ca-sx-ca   38.770      95.210	SOURCE3            1	0.0000
-ca-sx-o    40.550     106.890	SOURCE4           25	0.5562
-c -sx-c3   38.800      92.710	SOURCE3            3	0.3095
-c -sx-c    39.310      86.850	SOURCE3            1	0.0000
-cc-sx-o    41.250     104.490	SOURCE4           17	1.7759
-ce-sx-ce   39.430      94.960	SOURCE3            1	0.0000
-ce-sx-o    40.910     107.470	SOURCE3            5	0.3128
-cf-sx-cf   39.430      94.960	SOURCE3            1	same_as_ce-sx-ce
-cf-sx-o    40.910     107.470	SOURCE3            5	same_as_ce-sx-o
-c -sx-o    39.710     106.170	SOURCE3            5	0.9477
-ne-sx-ne   41.530      90.170	SOURCE3            1	0.0000
-ne-sx-o    40.900     109.200	SOURCE3            7	1.4542
-nf-sx-nf   41.530      90.170	SOURCE3            1	same_as_ne-sx-ne
-nf-sx-o    40.900     109.200	SOURCE3            7	same_as_ne-sx-o
-o -sx-pe   38.070     106.430	SOURCE3            9	2.8345
-o -sx-pf   38.070     106.430	SOURCE3            9	same_as_o-sx-pe
-o -sx-px   37.160     104.770	SOURCE3            3	1.9810
-o -sx-py   36.140     109.130	SOURCE3            7	5.6840
-o -sx-sx   44.100     104.650	SOURCE3            6	3.0524
-o -sx-sy   47.070     103.410	SOURCE3            5	0.9618
-pe-sx-pe   38.750      92.620	SOURCE3            1	0.0000
-pf-sx-pf   38.750      92.620	SOURCE3            1	same_as_pe-sx-pe
-py-sx-py   43.010      69.230	SOURCE3            3	17.4143
-sx-sx-sx   58.780      84.900	SOURCE3            1	0.0000
-sy-sx-sy   59.380      93.520	SOURCE3            1	0.0000
-c3-sy-ca   38.000     103.860	SOURCE4           54	0.3180
-c3-sy-cc   38.280     102.190	SOURCE4           12	1.5324
-c3-sy-ce   38.030     103.810	SOURCE3            3	0.3368
-c3-sy-cf   38.030     103.810	SOURCE3            3	same_as_c3-sy-ce
-c3-sy-ne   39.420     103.120	SOURCE3            5	4.1882
-c3-sy-nf   39.420     103.120	SOURCE3            5	same_as_c3-sy-ne
-c3-sy-o    41.280     108.480	SOURCE3           62	0.8576
-c3-sy-pe   35.490     106.030	SOURCE3            6	2.6117
-c3-sy-pf   35.490     106.030	SOURCE3            6	same_as_c3-sy-pe
-c3-sy-px   35.450     103.620	SOURCE3            3	0.7078
-c3-sy-py   36.330     103.390	SOURCE3            3	0.4563
-c3-sy-sx   44.560     104.640	SOURCE3            3	4.6276
-c3-sy-sy   45.480     100.780	SOURCE3            4	1.1633
-ca-sy-ca   37.950     104.040	SOURCE4           25	2.0762
-ca-sy-cc   37.720     105.090	SOURCE4            5	0.3628
-ca-sy-n3   40.110     102.480	SOURCE4          180	1.0802
-ca-sy-n    39.350     105.450	SOURCE4           51	1.1497
-ca-sy-ne   39.330     103.470	SOURCE4           11	1.6071
-ca-sy-nh   39.330     105.590	SOURCE4           78	1.5805
-ca-sy-o    41.200     108.730	SOURCE3           26	1.2638
-ca-sy-oh   41.070     101.250	SOURCE4           23	0.9100
-ca-sy-os   42.320      92.980	SOURCE3            1	0.0000
-c -sy-c3   37.600     101.250	SOURCE3            3	1.1850
-c -sy-c    37.060      99.810	SOURCE3            1	0.0000
-cc-sy-n3   40.090     102.390	SOURCE4           17	0.6395
-cc-sy-o    41.420     107.270	SOURCE4           62	0.9782
-cd-sy-n3   40.140     102.730	SOURCE4           13	0.5722
-cd-sy-nh   41.070      97.200	SOURCE4            6	0.2429
-cd-sy-o    41.360     108.420	SOURCE4           38	0.6229
-ce-sy-ce   38.220     102.780	SOURCE3            1	0.0000
-ce-sy-o    41.510     107.250	SOURCE3           10	0.5477
-cf-sy-cf   38.220     102.780	SOURCE3            1	same_as_ce-sy-ce
-cf-sy-o    41.510     107.250	SOURCE3           10	same_as_ce-sy-o
-c -sy-o    40.090     107.230	SOURCE3           10	0.8425
-f -sy-o    45.090     105.600	SOURCE4            7	0.2000
-n2-sy-o    43.410     123.530	SOURCE4            6	1.2388
-n3-sy-ne   41.520     102.400	SOURCE4            5	1.3390
-n3-sy-o    44.080     107.110	SOURCE4          375	1.1257
-na-sy-na   42.390      98.040	SOURCE3            1
-nc-sy-nc   47.080      98.040	SOURCE3            2
-nd-sy-nd   47.080      98.040	SOURCE3            2
-ne-sy-ne   41.660      98.620	SOURCE3            1	0.0000
-ne-sy-o    43.100     107.060	SOURCE3           14	2.2705
-nf-sy-nf   41.660      98.620	SOURCE3            1	same_as_ne-sy-ne
-nf-sy-o    43.100     107.060	SOURCE3           14	same_as_ne-sy-o
-nh-sy-o    43.910     106.380	SOURCE4          123	1.6517
-n -sy-o    43.660     107.500	SOURCE4           61	1.8720
-o -sy-o    45.300     121.880	SOURCE3           46	0.9495
-o -sy-oh   45.210     106.930	SOURCE3            8	0.7424
-o -sy-os   44.040     108.310	SOURCE4            7	0.1222
-o -sy-pe   37.280     106.900	SOURCE3           12	1.4524
-o -sy-pf   37.280     106.900	SOURCE3           12	same_as_o-sy-pe
-o -sy-px   36.810     106.170	SOURCE3            6	0.7059
-o -sy-py   37.840     106.670	SOURCE3           10	0.6478
-o -sy-sx   46.420     106.330	SOURCE3           10	2.0456
-o -sy-sy   46.560     106.190	SOURCE3           12	0.1754
-py-sy-py   36.250     104.490	SOURCE3            1	0.0000
-sx-sy-sx   56.860     101.990	SOURCE3            1	0.0000
-sy-sy-sy   56.630     103.290	SOURCE3            1	0.0000
-
-X -c -c -X    4    1.200       180.000           2.000
-X -c -c1-X    2    0.000       180.000           2.000
-X -c -cg-X    2    0.000       180.000           2.000      same as X-c-c1-X
-X -c -ch-X    2    0.000       180.000           2.000
-X -c -c2-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
-X -c -cu-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
-X -c -cv-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
-X -c -ce-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
-X -c -cf-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
-X -c -c3-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
-X -c -cx-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
-X -c -cy-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
-X -c -ca-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
-X -c -cc-X    4   11.500       180.000           2.000      statistic value
-X -c -cd-X    4   11.500       180.000           2.000      statistic value
-X -c -n -X    4   10.000       180.000           2.000      AA,NMA (no c-n3, c-n4, c-nh)
-X -c -n2-X    2    8.300       180.000           2.000      double bond, same as X-c2-n2-X
-X -c -nc-X    2    8.00        180.000           2.000      same as X-C-NC-X
-X -c -nd-X    2    8.00        180.000           2.000      same as X-C-NC-X
-X -c -ne-X    2    0.400       180.000           2.000      single bond
-X -c -nf-X    2    0.400       180.000           2.000      single bond
-X -c -na-X    4    5.800       180.000          -2.000
-X -c -na-X    4    1.400       180.000           4.000
-X -c -no-X    4    1.800       180.000           2.000
-X -c -oh-X    2    4.600       180.000           2.000      Junmei et al, 1999
-X -c -os-X    2    5.400       180.000           2.000      Junmei et al, 1999
-X -c -p2-X    2   13.300       180.000           2.000      double bond, same as X-c2-p2-X
-X -c -pc-X    2    4.000       180.000           2.000      estimated
-X -c -pd-X    2    4.000       180.000           2.000      estimated
-X -c -pe-X    2    0.000       180.000           2.000      single bond
-X -c -pf-X    2    0.000       180.000           2.000      single bond
-X -c -p3-X    4    6.200       180.000           2.000
-X -c -p4-X    4    5.400       180.000           2.000
-X -c -px-X    4    5.400       180.000           2.000
-X -c -p5-X    4    4.000         0.000           2.000
-X -c -py-X    4    4.000         0.000           2.000
-X -c -sh-X    2    4.500       180.000           2.000
-X -c -ss-X    2    6.200       180.000           2.000
-X -c -s4-X    4    0.800       180.000           2.000
-X -c -sx-X    4    0.800       180.000           2.000
-X -c -s6-X    6    3.000         0.000           2.000
-X -c -sy-X    6    3.000         0.000           2.000
-X -c1-c1-X    1    0.000       180.000           2.000      for both triple and single bonds
-X -c1-cg-X    1    0.000       180.000           2.000      for both triple and single bonds
-X -c1-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
-X -cg-cg-X    1    0.000       180.000           2.000      for both triple and single bonds
-X -ch-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
-X -cg-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
-X -c1-c2-X    2    0.000       180.000           2.000
-X -c1-c3-X    3    0.000       180.000           2.000
-X -c1-ca-X    2    0.000       180.000           2.000
-X -c1-cb-X    2    0.000       180.000           2.000
-X -c1-cc-X    2    0.000       180.000           2.000
-X -c1-cd-X    2    0.000       180.000           2.000
-X -c1-ce-X    2    0.000       180.000           2.000
-X -c1-cf-X    2    0.000       180.000           2.000
-X -c1-cu-X    2    0.000       180.000           2.000
-X -c1-cv-X    2    0.000       180.000           2.000
-X -c1-cx-X    3    0.000       180.000           2.000
-X -c1-cy-X    3    0.000       180.000           2.000
-X -c1-n -X    2    0.000       180.000           2.000
-X -c1-n2-X    1    0.000       180.000           2.000
-X -c1-n3-X    2    0.000       180.000           2.000
-X -c1-n4-X    3    0.000       180.000           2.000
-X -c1-na-X    2    0.000       180.000           2.000
-X -c1-nb-X    2    0.000       180.000           2.000
-X -c1-nc-X    2    0.000       180.000           2.000
-X -c1-nd-X    2    0.000       180.000           2.000
-X -c1-ne-X    2    0.000       180.000           2.000
-X -c1-nf-X    2    0.000       180.000           2.000
-X -c1-nh-X    2    0.000       180.000           2.000
-X -c1-no-X    2    0.000       180.000           2.000
-X -c1-oh-X    1    0.000       180.000           2.000
-X -c1-os-X    1    0.000       180.000           2.000
-X -c1-p2-X    1    0.000       180.000           2.000
-X -c1-pb-X    1    0.000       180.000           2.000
-X -c1-pc-X    1    0.000       180.000           2.000
-X -c1-pd-X    1    0.000       180.000           2.000
-X -c1-pe-X    1    0.000       180.000           2.000
-X -c1-pf-X    1    0.000       180.000           2.000
-X -c1-p3-X    2    0.000       180.000           2.000
-X -c1-p4-X    2    0.000       180.000           2.000
-X -c1-px-X    2    0.000       180.000           2.000
-X -c1-p5-X    3    0.000       180.000           2.000
-X -c1-py-X    3    0.000       180.000           2.000
-X -c1-s2-X    1    0.000       180.000           2.000
-X -c1-sh-X    1    0.000       180.000           2.000
-X -c1-ss-X    1    0.000       180.000           2.000
-X -c1-s4-X    2    0.000       180.000           2.000
-X -c1-sx-X    2    0.000       180.000           2.000
-X -c1-s6-X    3    0.000       180.000           2.000
-X -c1-sy-X    3    0.000       180.000           2.000
-X -c2-c2-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
-X -c2-ce-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
-X -c2-cf-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
-X -ce-cf-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
-X -ce-ce-X    4    4.000       180.000           2.000      c2-c2 single bond, parm99
-X -cf-cf-X    4    4.000       180.000           2.000      c2-c2 single bond, parm99
-X -cc-cd-X    4   16.000       180.000           2.000      statistic value of parm94
-X -cc-cc-X    4   16.000       180.000           2.000      statistic value of parm94
-X -cd-cd-X    4   16.000       180.000           2.000      statistic value of parm94
-X -c2-c3-X    6    0.000         0.000           2.000      JCC,7,(1986),230
-X -c2-ca-X    4   10.200       180.000           2.000      intrpol.bsd.on C6H6
-X -c2-n -X    4    2.600       180.000           2.000
-X -c2-n2-X    2    8.300       180.000           2.000      double bond, parm99
-X -c2-ne-X    2    8.300       180.000           2.000      double bond, parm99
-X -c2-nf-X    2    8.300       180.000           2.000      double bond, parm99
-X -ce-ne-X    2    1.600       180.000           2.000      single bond
-X -cf-nf-X    2    1.600       180.000           2.000      single bond
-X -c2-nc-X    2    9.500       180.000           2.000      statistic value from parm94
-X -c2-nd-X    2    9.500       180.000           2.000      statistic value from parm94
-X -cc-nd-X    2    9.500       180.000           2.000      statistic value from parm94
-X -cd-nc-X    2    9.500       180.000           2.000      statistiv value from parm94
-X -cc-nc-X    2    9.500       180.000           2.000      statistic value from parm94
-X -cd-nd-X    2    9.500       180.000           2.000      statistiv value from parm94
-X -c2-n3-X    4    1.200       180.000           2.000      intrpol.
-X -c2-n4-X    6    0.000       180.000           3.000      intrpol.
-X -c2-na-X    4    2.500       180.000           2.000
-X -cc-na-X    4    6.800       180.000           2.000      statistic value from parm94
-X -cd-na-X    4    6.800       180.000           2.000      statistic value from parm94
-X -c2-nh-X    4    2.700       180.000           2.000
-X -c2-no-X    4    3.000       180.000           2.000
-X -c2-oh-X    2    2.100       180.000           2.000      parm99
-X -c2-os-X    2    2.100       180.000           2.000      parm99
-X -c2-p2-X    2   13.300       180.000           2.000      double bond
-X -c2-pe-X    2   13.300       180.000           2.000      double bond
-X -c2-pf-X    2   13.300       180.000           2.000      double bond
-X -ce-pf-X    2   13.300       180.000           2.000      double bond
-X -ce-pe-X    2    1.900       180.000           2.000      single bond
-X -cf-pf-X    2    1.900       180.000           2.000      single bond
-X -c2-pc-X    2    9.500       180.000           2.000      estimated
-X -c2-pd-X    2    9.500       180.000           2.000      estimated
-X -cc-pc-X    2    9.500       180.000           2.000      estimated
-X -cc-pd-X    2    9.500       180.000           2.000      estimated
-X -cd-pc-X    2    9.500       180.000           2.000      estimated
-X -cd-pd-X    2    9.500       180.000           2.000      estimated
-X -c2-p3-X    4    1.800       180.000           2.000
-X -c2-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!
-X -ce-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!
-X -cf-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!
-X -c2-px-X    4    1.300         0.000           2.000
-X -ce-px-X    4    1.300         0.000           2.000
-X -cf-px-X    4    1.300         0.000           2.000
-X -c2-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
-X -ce-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
-X -cf-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
-X -c2-py-X    6    8.600       180.000           2.000
-X -ce-py-X    6    8.600       180.000           2.000
-X -cf-py-X    6    8.600       180.000           2.000
-X -c2-sh-X    2    1.000       180.000           2.000
-X -c2-ss-X    2    2.200       180.000           2.000
-X -c2-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
-X -ce-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
-X -cf-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
-X -c2-sx-X    4    2.400         0.000           2.000
-X -ce-sx-X    4    2.400         0.000           2.000
-X -cf-sx-X    4    2.400         0.000           2.000
-X -c2-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
-X -ce-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
-X -cf-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
-X -c2-sy-X    6    7.600       180.000           2.000
-X -ce-sy-X    6    7.600       180.000           2.000
-X -cf-sy-X    6    7.600       180.000           2.000
-X -c3-c3-X    9    1.400         0.000           3.000      JCC,7,(1986),230
-X -cx-cx-X    9    1.400         0.000           3.000      same as X-c3-c3-X
-X -cy-cy-X    9    1.400         0.000           3.000      same as X-c3-c3-X
-X -c3-ca-X    6    0.000         0.000           2.000      JCC,7,(1986),230
-X -c3-n -X    6    0.000         0.000           2.000      JCC,7,(1986),230
-X -cx-n -X    6    0.000         0.000           2.000      same as X-c3-n-X
-X -cy-n -X    6    0.000         0.000           2.000      same as X-c3-n-X
-X -c3-n2-X    6    0.000         0.000           3.000      JCC,7,(1986),230
-X -c3-ne-X    6    0.000         0.000           3.000      JCC,7,(1986),230
-X -c3-nf-X    6    0.000         0.000           3.000      JCC,7,(1986),230
-X -c3-n3-X    6    1.800         0.000           3.000      Junmei et al, 1999
-X -c3-n4-X    9    1.400         0.000           3.000      JCC,7,(1986),230
-X -c3-na-X    6    0.000         0.000           2.000      JCC,7,(1986),230
-X -c3-nh-X    6    0.000         0.000           2.000      JCC,7,(1986),230
-X -c3-no-X    6    0.000         0.000           2.000      JCC,7,(1986),230
-X -c3-oh-X    3    0.500         0.000           3.000      JCC,7,(1986),230
-X -c3-os-X    3    1.150         0.000           3.000      JCC,7,(1986),230
-X -c3-p2-X    3    0.800       180.000           2.000
-X -c3-pe-X    3    0.800       180.000           2.000
-X -c3-pf-X    3    0.800       180.000           2.000
-X -c3-p3-X    6    0.800         0.000           3.000
-X -c3-p4-X    6    0.800         0.000           3.000
-X -c3-px-X    6    0.800         0.000           3.000
-X -c3-p5-X    9    0.200         0.000           3.000
-X -c3-py-X    9    0.200         0.000           3.000
-X -c3-sh-X    3    0.750         0.000           3.000      JCC,7,(1986),230
-X -c3-ss-X    3    1.000         0.000           3.000      JCC,7,(1986),230
-X -c3-s4-X    6    1.200         0.000           3.000
-X -c3-sx-X    6    1.200         0.000           3.000
-X -c3-s6-X    9    1.300         0.000           3.000
-X -c3-sy-X    9    1.300         0.000           3.000
-X -c3-cc-X    6    0.000         0.000           3.000      same as X-c3-ca-X
-X -c3-cd-X    6    0.000         0.000           3.000      same as X-c3-ca-X
-X -ca-ca-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
-X -ca-cp-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
-X -ca-cq-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
-X -cp-cp-X    4    4.000       180.000           2.000      estimated, intrpol.
-X -cq-cq-X    4    4.000       180.000           2.000      estimated, intrpol.
-X -ca-n -X    4    1.800       180.000           2.000
-X -ca-n2-X    2    0.000       180.000           3.000
-X -ca-ne-X    2    0.000       180.000           3.000
-X -ca-nf-X    2    0.000       180.000           3.000
-X -ca-n4-X    4    7.000         0.000           2.000
-X -ca-na-X    4    1.200       180.000           2.000
-X -ca-nb-X    2    9.60        180.0             2.000      same as X-CA-NC-X
-X -ca-nc-X    2    9.60        180.0             2.000      same as X-CA-NC-X
-X -ca-nd-X    2    9.60        180.0             2.000      same as X-CA-NC-X
-X -ca-nh-X    4    4.200       180.000           2.000
-X -cc-nh-X    4    4.200       180.000           2.000      same as X-ca-nh-X
-X -cd-nh-X    4    4.200       180.000           2.000      same as X-ca-nh-X
-X -ca-no-X    4    2.400       180.000           2.000
-X -ca-oh-X    2    1.800       180.000           2.000      Junmei et al, 99
-X -ca-os-X    2    1.800       180.000           2.000      same as X-ca-oh-X
-X -ca-p2-X    2    1.200       180.000           2.000
-X -ca-pe-X    2    1.200       180.000           2.000      same as X-ca-p2-X
-X -ca-pf-X    2    1.200       180.000           2.000      same as X-ca-p2-X
-X -ca-pc-X    2    9.600       180.000           2.000      estimated, intrpol
-X -ca-pd-X    2    9.600       180.000           2.000      estimated, intrpol
-X -ca-p3-X    4    0.000       180.000           2.000
-X -ca-p4-X    4    2.100       180.000           2.000
-X -ca-px-X    4    2.100       180.000           2.000      estimated, same as X-ca-p4-X
-X -ca-p5-X    6    8.800       180.000           2.000
-X -ca-py-X    6    8.800       180.000           2.000      estimated, same as X-ca-p5-X
-X -ca-sh-X    2    0.000       180.000           2.000
-X -ca-ss-X    2    0.800       180.000           2.000
-X -ca-s4-X    4    1.200         0.000           2.000
-X -ca-sx-X    4    1.200         0.000           2.000      estimated, same as X-ca-s4-X
-X -ca-s6-X    6    7.800       180.000           2.000
-X -ca-sy-X    6    7.800       180.000           2.000      estimated, same as X-ca-s6-X
-X -n -cc-X    4    6.600       180.000           2.000      statistic value from parm94
-X -n -cd-X    4    6.600       180.000           2.000      statistic value from parm94
-X -n -n -X    4    4.600         0.000           2.000
-X -n -n2-X    2    0.800         0.000           2.000
-X -n -ne-X    2    0.800         0.000           2.000
-X -n -nf-X    2    0.800         0.000           2.000
-X -n -n3-X    4    4.300         0.000           2.000
-X -n -n4-X    4    3.800         0.000           2.000
-X -n -na-X    4    2.800         0.000           2.000
-X -n -nc-X    2    9.600       180.000           2.000      estimated, intrpol.
-X -n -nd-X    2    9.600       180.000           2.000      estimated, intrpol.
-X -n -nh-X    4    4.400         0.000           2.000
-X -n -no-X    4    5.500       180.000           2.000
-X -n -oh-X    2    3.000         0.000           2.000
-X -n -os-X    2    2.200         0.000           2.000
-X -n -p2-X    2    2.000       180.000           2.000
-X -n -pe-X    2    2.000       180.000           2.000
-X -n -pf-X    2    9.600       180.000           2.000      estimated, intrpol.
-X -n -pc-X    2    9.600       180.000           2.000      estimated, intrpol.
-X -n -pd-X    2    2.000       180.000           2.000
-X -n -p3-X    4    9.000         0.000           2.000
-X -n -p4-X    4    1.300         0.000           2.000
-X -n -px-X    4    1.300         0.000           2.000
-X -n -p5-X    6   13.200       180.000           2.000
-X -n -py-X    6   13.200       180.000           2.000
-X -n -sh-X    2    2.200         0.000           2.000
-X -n -ss-X    2    3.000         0.000           2.000
-X -n -s4-X    4    6.000         0.000           3.000
-X -n -sx-X    4    6.000         0.000           3.000
-X -n -s6-X    6    6.600       180.000           2.000
-X -n -sy-X    6    6.600       180.000           2.000
-X -n1-c2-X    2    0.000       180.000           2.000
-X -n1-c3-X    3    0.000       180.000           2.000
-X -n1-ca-X    2    0.000       180.000           2.000
-X -n1-cb-X    2    0.000       180.000           2.000
-X -n1-cc-X    2    0.000       180.000           2.000
-X -n1-cd-X    2    0.000       180.000           2.000
-X -n1-ce-X    2    0.000       180.000           2.000
-X -n1-cf-X    2    0.000       180.000           2.000
-X -n1-cu-X    2    0.000       180.000           2.000
-X -n1-cv-X    2    0.000       180.000           2.000
-X -n1-cx-X    3    0.000       180.000           2.000
-X -n1-cy-X    3    0.000       180.000           2.000
-X -n1-n -X    2    0.000       180.000           2.000
-X -n1-n1-X    1    0.000       180.000           2.000
-X -n1-n2-X    1    0.000       180.000           2.000
-X -n1-n3-X    2    0.000       180.000           2.000
-X -n1-n4-X    3    0.000       180.000           2.000
-X -n1-na-X    2    0.000       180.000           2.000
-X -n1-nb-X    2    0.000       180.000           2.000
-X -n1-nc-X    2    0.000       180.000           2.000
-X -n1-nd-X    2    0.000       180.000           2.000
-X -n1-ne-X    2    0.000       180.000           2.000
-X -n1-nf-X    2    0.000       180.000           2.000
-X -n1-nh-X    2    0.000       180.000           2.000
-X -n1-no-X    2    0.000       180.000           2.000
-X -n1-oh-X    1    0.000       180.000           2.000
-X -n1-os-X    1    0.000       180.000           2.000
-X -n1-p2-X    1    0.000       180.000           2.000
-X -n1-pb-X    1    0.000       180.000           2.000
-X -n1-pc-X    1    0.000       180.000           2.000
-X -n1-pd-X    1    0.000       180.000           2.000
-X -n1-pe-X    1    0.000       180.000           2.000
-X -n1-pf-X    1    0.000       180.000           2.000
-X -n1-p3-X    2    0.000       180.000           2.000
-X -n1-p4-X    2    0.000       180.000           2.000
-X -n1-px-X    2    0.000       180.000           2.000
-X -n1-p5-X    3    0.000       180.000           2.000
-X -n1-py-X    3    0.000       180.000           2.000
-X -n1-s2-X    1    0.000       180.000           2.000
-X -n1-sh-X    1    0.000       180.000           2.000
-X -n1-ss-X    1    0.000       180.000           2.000
-X -n1-s4-X    2    0.000       180.000           2.000
-X -n1-sx-X    2    0.000       180.000           2.000
-X -n1-s6-X    3    0.000       180.000           2.000
-X -n1-sy-X    3    0.000       180.000           2.000
-X -n2-n2-X    1    3.000       180.000          -2.000      double bond
-X -n2-n2-X    1    2.800         0.000           1.000      double bond
-X -n2-ne-X    1    3.000       180.000          -2.000      double bond
-X -n2-ne-X    1    2.800         0.000           1.000      double bond
-X -n2-nf-X    1    3.000       180.000          -2.000      double bond
-X -n2-nf-X    1    2.800         0.000           1.000      double bond
-X -ne-nf-X    1    3.000       180.000          -2.000      double bond
-X -ne-nf-X    1    2.800         0.000           1.000      double bond
-X -ne-ne-X    1    1.200       180.000           2.000      single bond, intrpol
-X -nf-nf-X    1    1.200       180.000           2.000      single bond, intrpol
-X -nc-nc-X    1    4.000       180.000           2.000      estimated, intrpol
-X -nd-nd-X    1    4.000       180.000           2.000      estimated, intrpol
-X -nc-nd-X    1    4.000       180.000           2.000      estimated, intrpol
-X -n2-nc-X    1    3.000       180.000          -2.000      same as X-n2-n2-X
-X -n2-nc-X    1    2.800         0.000           1.000
-X -n2-nd-X    1    3.000       180.000          -2.000      same as X-n2-n2-X
-X -n2-nd-X    1    2.800         0.000           1.000
-X -n2-n3-X    2   12.200       180.000           2.000
-X -ne-n3-X    2   12.200       180.000           2.000
-X -nf-n3-X    2   12.200       180.000           2.000
-X -n2-n4-X    3   24.000       180.000           2.000
-X -ne-n4-X    3   24.000       180.000           2.000
-X -nf-n4-X    3   24.000       180.000           2.000
-X -n2-na-X    2    3.400       180.000           2.000
-X -ne-na-X    2    3.400       180.000           2.000
-X -nf-na-X    2    3.400       180.000           2.000
-X -na-nc-X    2    9.600       180.000           2.000      estimated, intrpol.
-X -na-nd-X    2    9.600       180.000           2.000      estimated, intrpol.
-X -n2-nh-X    2    5.600       180.000           2.000
-X -ne-nh-X    2    5.600       180.000           2.000
-X -nf-nh-X    2    5.600       180.000           2.000
-X -n2-no-X    2    1.500       180.000           2.000
-X -ne-no-X    2    1.500       180.000           2.000
-X -nf-no-X    2    1.500       180.000           2.000
-X -n2-oh-X    1    3.200       180.000           2.000
-X -ne-oh-X    1    3.200       180.000           2.000
-X -nf-oh-X    1    3.200       180.000           2.000
-X -n2-os-X    1    3.000       180.000           2.000
-X -ne-os-X    1    3.000       180.000           2.000
-X -nf-os-X    1    3.000       180.000           2.000
-X -nc-os-X    1    4.800       180.000           2.000      estimated, intrpol.
-X -nc-ss-X    1    4.800       180.000           2.000      estimated, intrpol.
-X -n2-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
-X -n2-pe-X    1    5.400       180.000           2.000      estimated, intrpol.
-X -n2-pf-X    1    5.400       180.000           2.000      estimated, intrpol.
-X -ne-pf-X    1    5.400       180.000           2.000      estimated, intrpol.
-X -n2-pc-X    1    5.400       180.000           2.000      estimated, intrpol.
-X -n2-pd-X    1    5.400       180.000           2.000      estimated, intrpol.
-X -nc-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
-X -nd-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
-X -nc-pc-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -nd-pd-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -nd-pc-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -nc-pd-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -ne-pe-X    1    0.600         0.000           1.000      single bond
-X -nf-pf-X    1    0.600         0.000           1.000      single bond
-X -n2-p3-X    2    4.200       180.000           2.000
-X -n2-p4-X    2   13.300       180.000           2.000      estimated  !!!
-X -ne-p4-X    2   13.300       180.000           2.000      estimated  !!!
-X -nf-p4-X    2   13.300       180.000           2.000      estimated  !!!
-X -n2-p5-X    3   20.000       180.000           2.000      estimated  !!!
-X -ne-p5-X    3    3.000       180.000           3.000
-X -nf-p5-X    3    3.000       180.000           3.000
-X -ne-px-X    3    3.000       180.000           3.000
-X -nf-px-X    3    3.000       180.000           3.000
-X -n2-sh-X    1    2.100       180.000           2.000
-X -ne-sh-X    1    2.100       180.000           2.000
-X -nf-sh-X    1    2.100       180.000           2.000
-X -n2-ss-X    1    2.800       180.000          -2.000
-X -n2-ss-X    1    1.300       180.000           1.000
-X -ne-ss-X    1    2.800       180.000          -2.000
-X -ne-ss-X    1    1.300       180.000           1.000
-X -nf-ss-X    1    2.800       180.000          -2.000
-X -nf-ss-X    1    1.300       180.000           1.000
-X -n2-s4-X    2   13.300       180.000           2.000      estimated !!!
-X -ne-sx-X    2    3.000       180.000           3.000
-X -nf-sx-X    2    3.000       180.000           3.000
-X -n2-s6-X    3   20.000       180.000           2.000      estimated  !!!
-X -ne-sy-X    3    1.500       180.000          -3.000
-X -ne-sy-X    3   20.400       180.000           1.000
-X -nf-sy-X    3    1.500       180.000          -3.000
-X -nf-sy-X    3   20.400       180.000           1.000
-X -n3-n3-X    4    9.000         0.000           2.000
-X -n3-n4-X    6    1.500         0.000           3.000
-X -n3-na-X    4    6.400         0.000           2.000
-X -n3-nh-X    4    7.600         0.000           2.000
-X -n3-no-X    4   16.000       180.000           2.000
-X -n3-oh-X    1    2.200         0.000           2.000
-X -n3-os-X    1    1.800         0.000           2.000
-X -n3-p2-X    2    6.400       180.000           2.000
-X -n3-pe-X    2    6.400       180.000           2.000
-X -n3-pf-X    2    6.400       180.000           2.000
-X -n3-p3-X    4    9.400         0.000           2.000
-X -n3-p4-X    4    8.400       180.000           2.000
-X -n3-px-X    4    8.400       180.000           2.000
-X -n3-p5-X    6   18.000       180.000           2.000
-X -n3-py-X    6   18.000       180.000           2.000
-X -n3-sh-X    1    3.100         0.000           2.000
-X -n3-ss-X    1    2.600         0.000           2.000
-X -n3-s4-X    4   15.000         0.000           2.000
-X -n3-sx-X    4   15.000         0.000           2.000
-X -n3-s6-X    6   18.800         0.000           2.000
-X -n3-sy-X    6   18.800         0.000           2.000
-X -n4-n4-X    9    1.700         0.000           3.000
-X -n4-na-X    6    1.400         0.000           3.000
-X -n4-nh-X    6    1.100         0.000           3.000
-X -n4-no-X    6    0.500       180.000           3.000
-X -n4-oh-X    3    1.000         0.000           3.000
-X -n4-os-X    3    1.700         0.000           3.000
-X -n4-p2-X    3    0.500       180.000           3.000
-X -n4-pe-X    3    0.500       180.000           3.000
-X -n4-pf-X    3    0.500       180.000           3.000
-X -n4-p3-X    6    0.900         0.000           3.000
-X -n4-p4-X    4    0.200         0.000           3.000
-X -n4-px-X    4    0.200         0.000           3.000
-X -n4-p5-X    9    0.800         0.000           3.000
-X -n4-py-X    9    0.800         0.000           3.000
-X -n4-sh-X    3    2.000         0.000           3.000
-X -n4-ss-X    3    1.000         0.000           3.000
-X -n4-s4-X    6    1.700         0.000           3.000
-X -n4-sx-X    6    1.700         0.000           3.000
-X -n4-s6-X    9    1.200         0.000           3.000
-X -n4-sy-X    9    1.200         0.000           3.000
-X -na-na-X    4    3.600         0.000           2.000
-X -na-nh-X    4    4.800         0.000           2.000
-X -na-no-X    4   24.000       180.000           2.000
-X -na-oh-X    2    2.000         0.000           2.000
-X -na-os-X    2    1.300         0.000           2.000
-X -na-p2-X    1    1.000       180.000           2.000
-X -na-pe-X    1    1.000       180.000           2.000
-X -na-pf-X    1    1.000       180.000           2.000
-X -na-p3-X    4    5.800         0.000           2.000
-X -na-p4-X    4    4.400         0.000           3.000
-X -na-px-X    4    4.400         0.000           3.000
-X -na-p5-X    6    5.000       180.000           2.000
-X -na-py-X    6    5.000       180.000           2.000
-X -na-sh-X    2    3.600         0.000           2.000
-X -na-ss-X    2   15.600         0.000           2.000
-X -na-s4-X    4    4.200         0.000           2.000
-X -na-sx-X    4    4.200         0.000           2.000
-X -na-s6-X    6   22.000       180.000           2.000
-X -na-sy-X    6   22.000       180.000           2.000
-X -nh-nh-X    4    7.200       180.000           3.000
-X -nh-no-X    4   10.200       180.000           2.000
-X -nh-oh-X    2    3.000         0.000           2.000
-X -nh-os-X    2    3.000         0.000           1.000
-X -nh-p2-X    2    2.800       180.000           2.000
-X -nh-pe-X    2    2.800       180.000           2.000
-X -nh-pf-X    2    2.800       180.000           2.000
-X -nh-p3-X    4    9.400         0.000           2.000
-X -nh-p4-X    4    4.700         0.000           3.000
-X -nh-px-X    4    4.700         0.000           3.000
-X -nh-p5-X    6    4.800         0.000           2.000
-X -nh-py-X    6    4.800         0.000           2.000
-X -nh-sh-X    2    3.200         0.000           2.000
-X -nh-ss-X    2    4.200         0.000           2.000
-X -nh-s4-X    4    3.000         0.000          -2.000
-X -nh-s4-X    4    0.400       180.000           3.000
-X -nh-sx-X    4    3.000         0.000          -2.000
-X -nh-sx-X    4    0.400       180.000           3.000
-X -nh-s6-X    6    0.600       180.000           2.000
-X -nh-sy-X    6    0.600       180.000           2.000
-X -no-no-X    4    1.600       180.000          -4.000
-X -no-no-X    4    7.200       180.000           2.000
-X -no-oh-X    2    7.800       180.000           2.000
-X -no-os-X    2    6.000       180.000           2.000
-X -no-p2-X    1    0.300       180.000           2.000
-X -no-pe-X    1    0.300       180.000           2.000
-X -no-pf-X    1    0.300       180.000           2.000
-X -no-p3-X    4    7.600       180.000           2.000
-X -no-p4-X    4    2.300       180.000           2.000
-X -no-px-X    4    2.300       180.000           2.000
-X -no-p5-X    6   14.400         0.000          -2.000
-X -no-p5-X    6    2.400         0.000           3.000
-X -no-py-X    6   14.400         0.000          -2.000
-X -no-py-X    6    2.400         0.000           3.000
-X -no-sh-X    2    4.600       180.000           2.000
-X -no-ss-X    2    5.400       180.000           2.000
-X -no-s4-X    4   10.400       180.000           2.000
-X -no-sx-X    4   10.400       180.000           2.000
-X -no-s6-X    6    2.000         0.000           2.000
-X -no-sy-X    6    2.000         0.000           2.000
-X -oh-oh-X    1    1.600         0.000           2.000
-X -oh-os-X    1    1.600         0.000           2.000
-X -oh-p2-X    1    1.500       180.000           2.000
-X -oh-pe-X    1    1.500       180.000           2.000
-X -oh-pf-X    1    1.500       180.000           2.000
-X -oh-p3-X    2    0.800       180.000           3.000
-X -oh-p4-X    2    1.400         0.000           1.000
-X -oh-px-X    2    1.400         0.000           1.000
-X -oh-p5-X    3    1.600         0.000           3.000
-X -oh-py-X    3    1.600         0.000           3.000
-X -oh-sh-X    1    2.400         0.000           2.000
-X -oh-ss-X    1    2.400         0.000           2.000
-X -oh-s4-X    2   10.000         0.000           1.000
-X -oh-sx-X    2   10.000         0.000           1.000
-X -oh-s6-X    3   28.500       180.000           1.000
-X -oh-sy-X    3   28.500       180.000           1.000
-X -os-os-X    1    1.000         0.000           1.000
-X -os-ss-X    1    2.200         0.000           2.000
-X -os-sh-X    1    1.800         0.000           2.000
-X -os-s4-X    2    3.300         0.000           3.000
-X -os-sx-X    2    3.300         0.000           3.000
-X -os-s6-X    3    3.600       180.000           2.000
-X -os-sy-X    3    3.600       180.000           2.000
-X -os-p2-X    1    3.000       180.000          -2.000
-X -os-p2-X    1    2.000       180.000           1.000
-X -os-pe-X    1    3.000       180.000          -2.000
-X -os-pe-X    1    2.000       180.000           1.000
-X -os-pf-X    1    3.000       180.000          -2.000
-X -os-pf-X    1    2.000       180.000           1.000
-X -os-p3-X    2    4.400         0.000           2.000
-X -os-p4-X    2    2.100       180.000           2.000
-X -os-px-X    2    2.100       180.000           2.000
-X -os-p5-X    3    2.400         0.000           2.000
-X -os-py-X    3    2.400         0.000           2.000
-X -p2-p2-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -p2-pe-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -p2-pf-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -p2-pc-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -p2-pd-X    1    6.600       180.000           2.000      estimated, intrpol.
-X -pe-pe-X    1    1.200       180.000           2.000      single bond
-X -pf-pf-X    1    1.200       180.000           2.000      single bond
-X -pc-pc-X    1    7.200       180.000           2.000      estimated, intrpol.
-X -pd-pd-X    1    7.200       180.000           2.000      estimated, intrpol.
-X -pc-pd-X    1    7.200       180.000           2.000      estimated, intrpol.
-X -p2-p3-X    2    2.400         0.000           1.000
-X -pe-p3-X    2    2.400         0.000           1.000
-X -pf-p3-X    2    2.400         0.000           1.000
-X -p2-p4-X    2   13.300       180.000           2.000      estimated  !!!
-X -pe-px-X    2    4.900         0.000           2.000
-X -pf-px-X    2    4.900         0.000           2.000
-X -p2-p5-X    3   20.000       180.000           2.000      estimated  !!!
-X -pe-py-X    3    5.700         0.000           1.000
-X -pf-py-X    3    5.700         0.000           1.000
-X -p2-sh-X    1    1.400       180.000           2.000
-X -pe-sh-X    1    1.400       180.000           2.000
-X -pf-sh-X    1    1.400       180.000           2.000
-X -p2-ss-X    1    1.400       180.000           2.000
-X -pe-ss-X    1    1.400       180.000           2.000
-X -pf-ss-X    1    1.400       180.000           2.000
-X -p2-s4-X    2   13.300       180.000           2.000       estimated !!!
-X -pe-sx-X    2    3.000         0.000           2.000
-X -pf-sx-X    2    3.000         0.000           2.000
-X -p2-s6-X    3   20.000       180.000           2.000       estimated !!!
-X -pe-sy-X    3    1.200       180.000           3.000
-X -pf-sy-X    3    1.200       180.000           3.000
-X -p3-p3-X    4    2.000         0.000           3.000
-X -p3-p4-X    4    3.600         0.000           1.000
-X -p3-px-X    4    3.600         0.000           1.000
-X -p3-p5-X    6   11.000       180.000           2.000
-X -p3-py-X    6   11.000       180.000           2.000
-X -p3-sh-X    2    9.200         0.000           2.000
-X -p3-ss-X    2    2.300         0.000           3.000
-X -p3-s4-X    4   15.400         0.000           2.000
-X -p3-sx-X    4   15.400         0.000           2.000
-X -p3-s6-X    6    1.600         0.000           3.000
-X -p3-sy-X    6    1.600         0.000           3.000
-X -p4-p4-X    4   26.600       180.000           2.000      estimated   !!!
-X -px-px-X    4    5.800       180.000           2.000
-X -p4-p5-X    6   39.900       180.000           2.000      estimated   !!!
-X -px-py-X    6    1.900       180.000           2.000
-X -p4-s4-X    4   26.600       180.000           2.000      estimated   !!!
-X -px-sx-X    4    3.400         0.000           1.000
-X -p4-s6-X    6   39.900       180.000           2.000      estimated   !!!
-X -px-sy-X    6    0.700         0.000           3.000
-X -p4-sh-X    2    0.500       180.000           1.000
-X -px-sh-X    2    0.500       180.000           1.000
-X -p4-ss-X    2    1.200       180.000           2.000
-X -px-ss-X    2    1.200       180.000           2.000
-X -p5-p5-X    9   60.000       180.000           2.000      estimated   !!!
-X -py-py-X    9    5.400         0.000           2.000
-X -p5-sh-X    3    0.900         0.000           3.000
-X -py-sh-X    3    0.900         0.000           3.000
-X -p5-ss-X    3   11.400       180.000           2.000
-X -py-ss-X    3   11.400       180.000           2.000
-X -p5-s4-X    6   40.000       180.000           2.000      estimated  !!!
-X -py-sx-X    6    1.600         0.000           3.000
-X -p5-s6-X    9   60.000       180.000           2.000      estimated  !!!
-X -py-sy-X    9    2.500         0.000           3.000
-X -sh-sh-X    1    5.600         0.000           3.000
-X -sh-ss-X    1    5.300         0.000           3.000
-X -sh-s4-X    2    1.400         0.000           3.000
-X -sh-sx-X    2    1.400         0.000           3.000
-X -sh-s6-X    3   14.000       180.000           2.000
-X -sh-sy-X    3   14.000       180.000           2.000
-X -ss-ss-X    1    0.000         0.000           3.000
-X -ss-s4-X    2    0.600         0.000           3.000
-X -ss-sx-X    2    0.600         0.000           3.000
-X -ss-s6-X    3    9.200       180.000           2.000
-X -ss-sy-X    3    9.200       180.000           2.000
-X -s4-s4-X    4   26.600       180.000           2.000       estimated !!!
-X -sx-sx-X    4    2.500         0.000           3.000
-X -s4-s6-X    6   40.000       180.000           2.000       estimated !!!
-X -sx-sy-X    6   26.000       180.000           2.000
-X -s6-s6-X    9   60.000       180.000           2.000       estimated !!!
-X -sy-sy-X    9    1.400       180.000           2.000
-c3-c -sh-hs   1    2.250       180.000          -2.000
-c3-c -sh-hs   1    1.300       180.000           1.000
-c2-c2-ss-c3   1    1.100       180.000          -2.000
-c2-c2-ss-c3   1    0.700       180.000           3.000
-c2-c2-n -c    1    0.650       180.000          -2.000
-c2-c2-n -c    1    1.200       180.000           1.000
-c -n -p2-c2   1    1.000       180.000          -2.000
-c -n -p2-c2   1    1.900       180.000           1.000
-n -c3-c -n    1    1.700       180.000          -1.
-n -c3-c -n    1    2.000       180.000           2.
-c -n -c3-c    1    0.850       180.000          -2.
-c -n -c3-c    1    0.800         0.000           1.
-c3-c3-n -c    1    0.50        180.0            -4.         phi,psi,parm94
-c3-c3-n -c    1    0.15        180.0            -3.         phi,psi,parm94
-c3-c3-n -c    1    0.53          0.0             1.         phi,psi,parm94
-c3-c3-c -n    1    0.100         0.0            -4.         phi,psi,parm94
-c3-c3-c -n    1    0.07          0.0             2.         phi,psi,parm94
-c2-ne-p5-o    1    0.00          0.0            -3.
-c2-ne-p5-o    1    2.30          0.0             1.
-c2-nf-p5-o    1    0.00          0.0            -3.
-c2-nf-p5-o    1    2.30          0.0             1.
-ce-ne-p5-o    1    0.00          0.0            -3.
-ce-ne-p5-o    1    2.30          0.0             1.
-ce-nf-p5-o    1    0.00          0.0            -3.
-ce-nf-p5-o    1    2.30          0.0             1.
-cf-ne-p5-o    1    0.00          0.0            -3.
-cf-ne-p5-o    1    2.30          0.0             1.
-cf-nf-p5-o    1    0.00          0.0            -3.
-cf-nf-p5-o    1    2.30          0.0             1.
-hn-n -c -o    1    2.50        180.0            -2.         JCC,7,(1986),230
-hn-n -c -o    1    2.00          0.0             1.         J.C.cistrans-NMA DE
-c3-ss-ss-c3   1    3.50          0.0            -2.         JCC,7,(1986),230
-c3-ss-ss-c3   1    0.60          0.0             3.         JCC,7,(1986),230
-c3-n3-nh-ca   1    1.90          0.0            -2.
-c3-n3-nh-ca   1    1.90          0.0             3.
-c3-n3-p5-o    1    3.00        180.0            -2.
-c3-n3-p5-o    1    2.30          0.0             3.
-ca-nh-oh-ho   1    1.20          0.0            -1.
-ca-nh-oh-ho   2    3.00          0.0             2.
-oh-p5-os-c3   1    0.25          0.0            -3.         JCC,7,(1986),230
-oh-p5-os-c3   1    1.20          0.0             2.         gg&gt ene.631g*/mp2
-os-p5-os-c3   1    0.25          0.0            -3.         JCC,7,(1986),230
-os-p5-os-c3   1    1.20          0.0             2.         gg&gt ene.631g*/mp2
-h1-c3-c -o    1    0.80          0.0            -1.         Junmei et al, 1999
-h1-c3-c -o    1    0.08        180.0             3.         Junmei et al, 1999
-hc-c3-c -o    1    0.80          0.0            -1.         Junmei et al, 1999
-hc-c3-c -o    1    0.08        180.0             3.         Junmei et al, 1999
-hc-c3-c3-hc   1    0.15          0.0             3.         Junmei et al, 1999
-hc-c3-c3-c3   1    0.16          0.0             3.         Junmei et al, 1999
-hc-c3-c2-c2   1    0.38        180.0            -3.         Junmei et al, 1999
-hc-c3-c2-c2   1    1.15          0.0             1.         Junmei et al, 1999
-ho-oh-c3-c3   1    0.16          0.0            -3.         Junmei et al, 1999
-ho-oh-c3-c3   1    0.25          0.0             1.         Junmei et al, 1999
-ho-oh-c -o    1    2.30        180.0            -2.         Junmei et al, 1999
-ho-oh-c -o    1    1.90          0.0             1.         Junmei et al, 1999
-c2-c2-c -o    1    2.175       180.0            -2.         Junmei et al, 1999
-c2-c2-c -o    1    0.30          0.0             3.         Junmei et al, 1999
-c3-c2-c2-c3   1    6.65        180.0            -2.         Junmei et al, 1999
-c3-c2-c2-c3   1    1.90        180.0             1.         Junmei et al, 1999
-c3-c3-c3-c3   1    0.18          0.0            -3.         Junmei et al, 1999
-c3-c3-c3-c3   1    0.25        180.0            -2.         Junmei et al, 1999
-c3-c3-c3-c3   1    0.20        180.0             1.         Junmei et al, 1999
-c3-c3-n3-c3   1    0.30          0.0            -3.         Junmei et al, 1999
-c3-c3-n3-c3   1    0.48        180.0             2.         Junmei et al, 1999
-c3-c3-os-c3   1    0.383         0.0            -3.
-c3-c3-os-c3   1    0.1         180.0             2.
-c3-c3-os-c    1    0.383         0.0            -3.         Junmei et al, 1999
-c3-c3-os-c    1    0.80        180.0             1.         Junmei et al, 1999
-c3-os-c3-os   1    0.10          0.0            -3.         Junmei et al, 1999
-c3-os-c3-os   1    0.85        180.0            -2.         Junmei et al, 1999
-c3-os-c3-os   1    1.35        180.0             1.         Junmei et al, 1999
-c3-os-c3-na   1    0.383         0.0            -3.         parm98.dat, TC,PC,PAK
-c3-os-c3-na   1    0.65          0.0             2.         Piotr et al.
-o -c -os-c3   1    2.70        180.0            -2.         Junmei et al, 1999
-o -c -os-c3   1    1.40        180.0             1.         Junmei et al, 1999
-os-c3-na-c2   1    0.00        000.0            -2.         parm98, TC,PC,PAK
-os-c3-na-c2   1    2.50          0.0             1.         parm98, TC,PC,PAK
-os-c3-c3-os   1    0.144         0.0            -3.         parm98, TC,PC,PAK
-os-c3-c3-os   1    1.175         0.0             2.         Piotr et al.
-os-c3-c3-oh   1    0.144         0.0            -3.         parm98, TC,PC,PAK
-os-c3-c3-oh   1    1.175         0.0             2.         parm98, TC,PC,PAK
-oh-c3-c3-oh   1    0.144         0.0            -3.         parm98, TC,PC,PAK
-oh-c3-c3-oh   1    1.175         0.0             2.         parm98, TC,PC,PAK
-f -c3-c3-f    1    0.00          0.0            -3.         Junmei et al, 1999
-f -c3-c3-f    1    1.20        180.0             1.         Junmei et al, 1999
-cl-c3-c3-cl   1    0.00          0.0            -3.         Junmei et al, 1999
-cl-c3-c3-cl   1    0.45        180.0             1.         Junmei et al, 1999
-br-c3-c3-br   1    0.00          0.0            -3.         Junmei et al, 1999
-br-c3-c3-br   1    0.00        180.0             1.         Junmei et al, 1999
-h1-c3-c3-os   1    0.00          0.0            -3.         Junmei et al, 1999
-h1-c3-c3-os   1    0.25          0.0             1.         Junmei et al, 1999
-h1-c3-c3-oh   1    0.00          0.0            -3.         Junmei et al, 1999
-h1-c3-c3-oh   1    0.25          0.0             1.         Junmei et al, 1999
-h1-c3-c3-f    1    0.00          0.0            -3.         Junmei et al, 1999
-h1-c3-c3-f    1    0.19          0.0             1.         Junmei et al, 1999
-h1-c3-c3-cl   1    0.00          0.0            -3.         Junmei et al, 1999
-h1-c3-c3-cl   1    0.25          0.0             1.         Junmei et al, 1999
-h1-c3-c3-br   1    0.00          0.0            -3.         Junmei et al, 1999
-h1-c3-c3-br   1    0.55          0.0             1.         Junmei et al, 1999
-hc-c3-c3-os   1    0.00          0.0            -3.         Junmei et al, 1999
-hc-c3-c3-os   1    0.25          0.0             1.         Junmei et al, 1999
-hc-c3-c3-oh   1    0.00          0.0            -3.         Junmei et al, 1999
-hc-c3-c3-oh   1    0.25          0.0             1.         Junmei et al, 1999
-hc-c3-c3-f    1    0.00          0.0            -3.         Junmei et al, 1999
-hc-c3-c3-f    1    0.19          0.0             1.         Junmei et al, 1999
-hc-c3-c3-cl   1    0.00          0.0            -3.         Junmei et al, 1999
-hc-c3-c3-cl   1    0.25          0.0             1.         Junmei et al, 1999
-hc-c3-c3-br   1    0.00          0.0            -3.         Junmei et al, 1999
-hc-c3-c3-br   1    0.55          0.0             1.         Junmei et al, 1999
-
-X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
-X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
-X -X -ca-ha         1.1          180.          2.           bsd.on C6H6 nmodes
-X -X -n -hn         1.1          180.          2.           JCC,7,(1986),230
-X -X -n2-hn         1.1          180.          2.           JCC,7,(1986),230
-X -X -na-hn         1.1          180.          2.           JCC,7,(1986),230
-X -c3-n -c3         1.1          180.          2.           JCC,7,(1986),230
-X -n2-ca-n2         10.5         180.          2.           JCC,7,(1986),230
-c -c2-c2-c3         1.1          180.          2.           dac guess, 9/94
-c -ca-ca-c3         1.1          180.          2.           dac guess, 9/94
-c -c3-n -hn         1.1          180.          2.           Junmei et al.1999
-c -c3-n -o          1.1          180.          2.           Junmei et al.1999
-c2-c2-na-c3         1.1          180.          2.
-c2-c -c2-c3         1.1          180.          2.
-c2-c3-c2-hc         1.1          180.          2.           Junmei et al.1999
-c2-c3-ca-hc         1.1          180.          2.           Junmei et al.1999
-c2-hc-c -o          1.1          180.          2.           Junmei et al.1999
-c3-o -c -oh         1.1          180.          2.
-c3-c2-c2-n2         1.1          180.          2.
-c3-c2-c2-na         1.1          180.          2.
-c3-ca-ca-n2         1.1          180.          2.
-c3-ca-ca-na         1.1          180.          2.
-ca-ca-ca-c2         1.1          180.          2.
-ca-ca-ca-c3         1.1          180.          2.
-ca-ca-ca-f          1.1          180.          2.           Junmei et al.1999
-ca-ca-ca-cl         1.1          180.          2.           Junmei et al.1999
-ca-ca-ca-br         1.1          180.          2.           Junmei et al.1999
-ca-ca-ca-i          1.1          180.          2.           Junmei et al.1999
-ca-ca-c -oh         1.1          180.          2.           (not used in tyr!)
-ca-ca-na-c3         1.1          180.          2.
-ca-c -ca-c3         1.1          180.          2.
-ca-hc-c -o          1.1          180.          2.           Junmei et al.1999
-ca-n2-ca-n2         1.1          180.          2.           dac, 10/94
-hc-o -c -oh         1.1          180.          2.           Junmei et al.1999
-hc-o -c -os         1.1          180.          2.
-n2-c2-ca-n2         1.1          180.          2.           dac guess, 9/94
-n2-ca-ca-n2         1.1          180.          2.           dac guess, 9/94
-na-n2-ca-n2         1.1          180.          2.           dac, 10/94
-
-  hw  ow  0000.     0000.                                4.  flag for fast water
-
-
-MOD4      RE
-  h1          1.3870  0.0157             Veenstra et al JCC,8,(1992),963
-  h2          1.2870  0.0157             Veenstra et al JCC,8,(1992),963
-  h3          1.1870  0.0157             Veenstra et al JCC,8,(1992),963
-  h4          1.4090  0.0150             Spellmeyer, one electrowithdr. neighbor
-  h5          1.3590  0.0150             Spellmeyer, two electrowithdr. neighbor
-  ha          1.4590  0.0150             Spellmeyer
-  hc          1.4870  0.0157             OPLS
-  hn          0.6000  0.0157            !Ferguson base pair geom.
-  ho          0.0000  0.0000             OPLS Jorgensen, JACS,110,(1988),1657
-  hp          0.6000  0.0157             same to hs (be careful !)
-  hs          0.6000  0.0157             W. Cornell CH3SH --> CH3OH FEP
-  hw          0.0000  0.0000             OPLS Jorgensen, JACS,110,(1988),1657
-  hx          1.1000  0.0157             Veenstra et al JCC,8,(1992),963
-  o           1.6612  0.2100             OPLS
-  oh          1.7210  0.2104             OPLS
-  os          1.6837  0.1700             OPLS ether
-  ow          1.7683  0.1520             TIP3P water model
-  c           1.9080  0.0860             OPLS
-  c1          1.9080  0.2100             cp C DLM 11/2007 well depth from OPLS replacing 0.0860
-  c2          1.9080  0.0860             sp2 atom in the middle of C=CD-CD=C
-  c3          1.9080  0.1094             OPLS
-  ca          1.9080  0.0860             OPLS
-  cc          1.9080  0.0860             OPLS
-  cd          1.9080  0.0860             OPLS
-  ce          1.9080  0.0860             OPLS
-  cf          1.9080  0.0860             OPLS
-  cg          1.9080  0.2100             DLM 12/2007 as c1
-  ch          1.9080  0.2100             DLM 12/2007 as c1
-  cp          1.9080  0.0860             OPLS
-  cq          1.9080  0.0860             OPLS
-  cu          1.9080  0.0860             OPLS
-  cv          1.9080  0.0860             OPLS
-  cx          1.9080  0.0860             OPLS
-  cy          1.9080  0.0860             OPLS
-  cz          1.9080  0.0860             OPLS
-  n           1.8240  0.1700             OPLS
-  n1          1.8240  0.1700             OPLS
-  n2          1.8240  0.1700             OPLS
-  n3          1.8240  0.1700             OPLS
-  n4          1.8240  0.1700             OPLS
-  na          1.8240  0.1700             OPLS
-  nb          1.8240  0.1700             OPLS
-  nc          1.8240  0.1700             OPLS
-  nd          1.8240  0.1700             OPLS
-  ne          1.8240  0.1700             OPLS
-  nf          1.8240  0.1700             OPLS
-  nh          1.8240  0.1700             OPLS
-  no          1.8240  0.1700             OPLS
-  s           2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
-  s2          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
-  s4          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
-  s6          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
-  sx          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
-  sy          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
-  sh          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
-  ss          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
-  p2          2.1000  0.2000             JCC,7,(1986),230;
-  p3          2.1000  0.2000             JCC,7,(1986),230;
-  p4          2.1000  0.2000             JCC,7,(1986),230;
-  p5          2.1000  0.2000             JCC,7,(1986),230;
-  pb          2.1000  0.2000             JCC,7,(1986),230;
-  px          2.1000  0.2000             JCC,7,(1986),230;
-  py          2.1000  0.2000             JCC,7,(1986),230;
-  f           1.75    0.061              Gough et al. JCC 13,(1992),963.
-  cl          1.948   0.265              Fox, JPCB,102,8070,(98),flex.mdl CHCl3
-  br          2.02    0.420              Junmei, 2010
-  i           2.15    0.50               Junmei, 2010
-
-END
-
----------------------------------------------------------------------------------------------------------------------------
-This is an improved version of gaff 1.0. We have modified some parameters
-according to users' feedback. We would like to thank users who provide
-nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We
-are in a process of developing a new generation of general amber force
-field (gaff2). This version is a meta-version between gaff1 and gaff2.
-!!!Suggestions/criticisms/comments are always welcome !!!
----------------------------------------------------------------------------
-
-Equilibrium  Sources
-SOURCE1
-Authors: Frank H. Allen, Olga Kennard and David G. Watson
-Title : Tables of Bond lengths determined by X-ray and neutron
-diffraction. Part 1. Bond lengths in organic compounds
-Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19
-
-SOURCE2
-Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman,
-R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G.
-Title : Molecular structures of gas-phase polyatomic molecules determined
-by spectroscopic methods
-Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619
-
-SOURCE3
-Optimized geometries at MP2/6-31G* level
-
-SOURCE4
-Optimized geometries at B3LYP/6-31G* level
-
-Bond stretching parameter format
-atom_type  force_constant   equ. length  source_ID occurrence rmsd
-xx-yy          581.1           1.288      SOURCE1     103    0.0100
-
-atom_type  force_constant   equ. angle   source_ID   occurrence   rmsd
-xx-yy-zz      35.450          103.620     SOURCE3         3      0.7078
-
----------------------------------------------------------------------------
-Major changes from gaff.dat version 1.0
-
-1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole)
-only have cc or cd atom types (no c2). This is suggested by Gabriel
-Rocklin from UCSF. This modification improves the planarity of
-multiple-ring systems
-
-2. New van der Waals parameters have been developed for br and i atom
-types. The current parameters can well reproduce the experimental density
-data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for
-CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and
-1.84, respectively. (Junmei, unpublished result)
-
-3. New van der Waals parameters have been suggested by David Mobley for
-c1, cg and ch atom types. The justification of the changes is discussed at
-http://dx.doi.org/10.1021/ct800409d
-
-4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed
-or experimental drugs/bio-actives. Reliable bond length and bond angle
-equilibrium parameters were obtained by statistics: each bond length
-parameter must show up in at least five times and has a rmsd smaller than
-0.02 angstroms; each bond angle parameter must show up at least five times
-and has a rmsd smaller than 2.5 degrees. Those new parameters not showing
-up in old gaff were directly added into gaff 1.x; and some low-quality
-gaff parameters which show up less than five times or have large rmsd
-values (>0.02 angstroms for bond length and >5 degrees for bond angles)
-were replaced with those newly generated. Here are the numbers:
-
-Bond length: 59 low quality parameters were replaced and 56 new parameters
-were introduced.
-
-Bond angle:  437 low quality parameters were replaced and 618 new
-parameters were introduced.
-
----------------------------------------------------------------------------
-
--- a/CADDSuite-1.6/data/OpenBabel/gaff.prm	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,222 +0,0 @@
-//
-// Copyright (C) 2009 by Frank Peters <e.a.j.f.peters@tue.nl>
-//
-// This is a SMARTS template-file for GAFF-atom types
-//
-// It is attempted to obey the typing given in the "ATOMTYPE_GFF.DEF"
-// file included with the antechamber package of amber10.
-// There is no 1-to-1 correspondence between the ATD format and SMARTS.
-// Therefore the current definitions need to be tested and possibly changed
-//
-//
-//
-// GAFF atomtypes defined using SMARTS
-// [SMARTS] [atomtype id number] [description]
-// must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!
-//
-// Be careful lines do not exceed the maximum length of 80!
-
-atom [*]                X
-atom [#1X1]             ha    "other hydrogen e.g. on aromatic C"
-atom [#1X1][CX4]        hc    "hydrogen on aliphatic C"
-// "hydrogen on aliphatic C with 1 ewd"
-atom [#1X1][CX4][#7,#8,#16,#17,#35,#53]        h1
-// "hydrogen on aliphatic C with 2 ewd"
-atom [#1X1][CX4]([#7,#8,#16,#17,#35,#53])[#7,#8,#16,#17,#35,#53]  h2
-// "hydrogen on aliphatic C with 3 ewd"
-atom [#1X1][CX4]([#7,#8,#16,#17,#35,#53])([#7,#8,#16,#17,#35,#53])[#7,#8] h3
-atom [#1X1][CX4]([#7,#8,#16,#17,#35,#53])([#7,#8,#16,#17,#35,#53])[#16,#17] h3
-atom [#1X1][CX4]([#7,#8,#16,#17,#35,#53])([#7,#8,#16,#17,#35,#53])[#35,#53] h3
-// "hydrogen on sp2 C with 1 ewd"
-atom [#1X1][#6X3][#7,#8,#16,#17,#35,#53]                            h4
-// "hydrogen on sp2 C with 2 ewd"
-atom [#1X1][#6X3]([#7,#8,#16,#17,#35,#53])[#7,#8,#16,#17,#35,#53]   h5
-atom [#1X1][#6](N)(N)(N)N hx  ""
-atom [#1X1]O            ho    "hydrogen on oxygen"
-atom [#1X1][Oh1]        hw    "hydrogen on water"
-atom [#1X1]N            hn    "nitrogen"
-atom [#1X1]S            hs    "sulphur"
-atom [#1X1]P            hp    "phosphor"
-atom [#6X4]             c3    "other sp3 C"
-atom [#6X4r3]           cx    "3-membered ring atom"
-atom [#6X4r4]           cy    "4-membered ring atom"
-atom [#6X3]             c2    "other sp2 C"
-atom [#6X3](N)(N)N      cz    "guanidine carbon"
-atom [#6X3;R](=*)-*=*   cc    "inner sp2 C of conjugated ring systems"
-atom [#6X3;R](=*)-*#*   cc    "inner sp2 C of conjugated ring systems"
-atom [#6X3;R](#*)-*#*   cc    "inner sp2 C of conjugated ring systems"
-atom [#6X3;!R](=*)-*=*  ce    "inner sp2 C of conjugated chain systems"
-atom [#6X3;!R](#*)-*=*  ce    "inner sp2 C of conjugated chain systems"
-atom [#6X3;!R](#*)-*#*  ce    "inner sp2 C of conjugated chain systems"
-atom [cr6](c)(c)c       cp    "bridge aromatic c in byphenyl system"
-atom [#6X3r3]           cu    "sp2 carbon in a 3-membered ring"
-atom [#6X3r4]           cv    "sp2 carbon in a 4-membered ring"
-atom [#6X3]=[O,S]       c     "C=O or C=S"
-atom [c]                ca    "pure aromatic atom"
-atom [#6X2]             c1    "other sp C"
-atom [#6X2](=*)-*=*     cg    "sp C of conjugated system"
-atom [#6X2](#*)-*=*     cg    "sp C of conjugated system"
-atom [#6X2](#*)-*#*     cg    "sp C of conjugated system"
-atom [#6X1]             c1    "other sp C"
-
-atom [F]*               f    (-*) "general fluorine"
-atom [Cl]*              cl   (-*) "general chlorine"
-atom [Br]*              br   (-*) "general bromine"
-atom [I]*               i    (-*) "general iodine"
-
-atom [#15X1]            p2    "other sp2 P"
-atom [#15X2]            p2    "other sp2 P"
-atom [#15X2;R](=*)-*=*  pc    "inner sp2 P of conjugated ring systems"
-atom [#15X2;R](=*)-*#*  pc    "inner sp2 P of conjugated ring systems"
-atom [#15X2;R](#*)-*#*  pc    "inner sp2 P of conjugated ring systems"
-atom [#15X2;!R](=*)-*=* pe    "inner sp2 P of conjugated chain system"
-atom [#15X2;!R](=*)-*#* pe    "inner sp2 P of conjugated chain system"
-atom [#15X2;!R](#*)-*#* pe    "inner sp2 P of conjugated chain system"
-atom [#15;a]            pb    "aromatic P"
-atom [#15X3]            p3    "other sp3 P"
-atom [#15X3](=*)-*=*    px    "sp2 P of conjugated system"
-atom [#15X3](=*)-*#*    px    "sp2 P of conjugated system"
-atom [#15X3]=[O,S]      p4    "hypervalent P"
-atom [#15X4]            p5    "hypervalent P"
-atom [#15X4](=*)-*=*    py    "P of conjugated system"
-atom [#15X4](=*)-*#*    py    "P of conjugated system"
-atom [#15X5]            p5    "hypervalent P"
-atom [#15X6]            p5    "hypervalent P"
-
-atom [#7X1]             n1    "sp1 N"
-
-atom [#7X2]             n2    "sp2 N"
-atom [#7X2](=*)=*       n1    "sp1 N"
-atom [#7X2](-*)#*       n1    "sp1 N"
-atom [#7X2;R](=*)-*=*   nc    "inner sp2 N of conjugated ring systems"
-atom [#7X2;R](=*)-*#*   nc    "inner sp2 N of conjugated ring systems"
-atom [#7X2;R](#*)-*#*   nc    "inner sp2 N of conjugated ring systems"
-atom [#7X2;!R](=*)-*=*  ne    "inner sp2 N of conjugated chain system"
-atom [#7X2;!R](=*)-*#*  ne    "inner sp2 N of conjugated chain system"
-atom [#7X2;!R](#*)-*#*  ne    "inner sp2 N of conjugated chain system"
-atom [nX2]              nb    "aromatic N"
-
-atom [#7X3]             n3    "sp3 N"
-atom [#7X3]a            nh    "amine N connected to aromatic ring"
-atom [#7X3]=[CX3]       nh    ""
-atom [#7X3]=[N2]        nh    ""
-atom [#7X3]=[P2]        nh    ""
-atom [#7X3]-[CX3]=[O,S] n     "sp2 N in amides"
-atom [#7X3](O)O         no    "N in nitro group"
-atom [nX3]              na    "aromatic N"
-
-atom [#7X4]             n4    "sp3 N"
-
-atom [OX1]              o     "sp2 O"
-atom [OX2]              os    "sp3 O in esters and ethers"
-atom [OX3]              os    "sp3 O in esters and ethers"
-atom [OX2H]             oh    "sp3 O in hydroxyl group"
-atom [OX3H]             oh    "sp3 O in hydroxyl group"
-
-atom [SX1]              s     ""
-atom [SX2]              ss    "sp3 sulphur"
-atom [SX2]=*            s2    "sp2 sulphur"
-atom [SX2]#*            s2    "sp2 sulphur"
-atom [SX2H]            sh    "sp3 S in thiol"
-atom [SX3]              s4    "hypervalent S"
-atom [SX3](=*)-*=*      sx    "conjugated S"
-atom [SX3](=*)-*#*      sx    "conjugated S"
-atom [SX4]              s6    "hypervalent S"
-atom [SX4](=*)-*=*      sy    "conjugated S"
-atom [SX4](=*)-*#*      sy    "conjugated S"
-atom [SX5]              s6    "hypervalent S"
-atom [SX6]              s6    "hypervalent S"
-
-atom [He]               He    ""
-atom [Li]               Li    ""
-atom [Be]               Be    ""
-atom [B]                B     ""
-atom [Ne]               Ne    ""
-atom [Na]               Na    ""
-atom [Mg]               Mg    ""
-atom [Al]               Al    ""
-atom [Si]               Si    ""
-atom [Ar]               Ar    ""
-atom [K]                K     ""
-atom [Ca]               Ca    ""
-atom [Sc]               Sc    ""
-atom [Ti]               Ti    ""
-atom [V]                V     ""
-atom [Cr]               Cr    ""
-atom [Mn]               Mn    ""
-atom [Fe]               Fe    ""
-atom [Co]               Co    ""
-atom [Ni]               Ni    ""
-atom [Cu]               Cu    ""
-atom [Zn]               Zn    ""
-atom [Ga]               Ga    ""
-atom [Ge]               Ge    ""
-atom [As]               As    ""
-atom [Se]               Se    ""
-atom [Kr]               Kr    ""
-atom [Rb]               Rb    ""
-atom [Sr]               Sr    ""
-atom [Y]                Y     ""
-atom [Zr]               Zr    ""
-atom [Nb]               Nb    ""
-atom [Mo]               Mo    ""
-atom [Tc]               Tc    ""
-atom [Ru]               Ru    ""
-atom [Rh]               Rh    ""
-atom [Pd]               Pd    ""
-atom [Ag]               Ag    ""
-atom [Cd]               Cd    ""
-atom [In]               In    ""
-atom [Sn]               Sn    ""
-atom [Sb]               Sb    ""
-atom [Te]               Te    ""
-atom [Xe]               Xe    ""
-atom [Cs]               Cs    ""
-atom [Ba]               Ba    ""
-atom [La]               La    ""
-atom [Ce]               Ce    ""
-atom [Pr]               Pr    ""
-atom [Nd]               Nd    ""
-atom [Pm]               Pm    ""
-atom [Sm]               Sm    ""
-atom [Eu]               Eu    ""
-atom [Gd]               Gd    ""
-atom [Tb]               Tb    ""
-atom [Dy]               Dy    ""
-atom [Ho]               Ho    ""
-atom [Er]               Er    ""
-atom [Tm]               Tm    ""
-atom [Yb]               Yb    ""
-atom [Lu]               Lu    ""
-atom [Hf]               Hf    ""
-atom [Ta]               Ta    ""
-atom [W]                W     ""
-atom [Re]               Re    ""
-atom [Os]               Os    ""
-atom [Ir]               Ir    ""
-atom [Pt]               Pt    ""
-atom [Au]               Au    ""
-atom [Hg]               Hg    ""
-atom [Tl]               Tl    ""
-atom [Pb]               Pb    ""
-atom [Bi]               Bi    ""
-atom [Po]               Po    ""
-atom [At]               At    ""
-atom [Rn]               Rn    ""
-atom [Fr]               Fr    ""
-atom [Ra]               Ra    ""
-atom [Ac]               Ac    ""
-atom [Th]               Th    ""
-atom [Pa]               Pa    ""
-atom [U]                U     ""
-atom [Np]               Np    ""
-atom [Pu]               Pu    ""
-atom [Am]               Am    ""
-atom [Cm]               Cm    ""
-atom [Bk]               Bk    ""
-atom [Cf]               Cf    ""
-atom [Es]               Es    ""
-atom [Fm]               Fm    ""
-atom [Md]               Md    ""
-atom [No]               No    ""
-atom [Lr]               Lr    ""
--- a/CADDSuite-1.6/data/OpenBabel/genheaders.sh	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,11 +0,0 @@
-#!/bin/sh
-
-./bin2hex.pl aromatic.txt AromaticData >aromatic.h
-./bin2hex.pl atomtyp.txt AtomTypeData >atomtyp.h
-./bin2hex.pl bondtyp.txt BondTypeData >bondtyp.h
-./bin2hex.pl element.txt ElementData >element.h
-./bin2hex.pl isotope-small.txt IsotopeData ISOTOPE >isotope.h
-./bin2hex.pl phmodel.txt PhModelData PHMODELDATA >phmodeldata.h
-./bin2hex.pl resdata.txt ResidueData >resdata.h
-./bin2hex.pl torlib.txt TorsionDefaults >torlib.h
-./bin2hex.pl types.txt TypesData >types.h
--- a/CADDSuite-1.6/data/OpenBabel/ghemical.prm	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,476 +0,0 @@
-//
-// The parameters int his file are taken from ghemical.
-//
-
-// atomtypes and typerules 09.05.2000 (based on Tripos 5.2 and MMFF94)
-// [SMARTS] [atomtype id number] [typerule] [description]
-//
-// must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!!!
-
-atom [*]         FFFF
-atom [#1]        0100 (-*) "general hydrogen"
-atom [#6]        0600 (-*) "general sp3 carbon"
-atom [#6]=*      0601 (=*) "general sp2 carbon"
-atom [#6]#*      0602 (#*) "general sp carbon"
-atom [#6](=*)=*  0602 (=*,=*) "allenic sp carbon"
-atom [c]         0603 (~*,~*) "aromatic sp2 carbon"
-//atom [#6^3r3]  0604 ([-*?*-]) "sp3 carbon in a 3-membered ring"
-//atom [#6^3r4]  0605 ([-*?*?*-]) "sp3 carbon in a 4-membered ring"
-atom [N]         0700 (-*) "general sp3 nitrogen"
-atom [N]=*       0701 (=*) "general sp2 nitrogen"
-atom [N]#*       0702 (#*) "general sp nitrogen"
-atom [n]         0703 (~*,~*) "aromatic sp2 nitrogen"
-atom [ND4]       0704 (-*,-*,-*,-*) "ammonium nitrogen"
-atom [#7][C]=O   0705 (-C(=O)) "amide nitrogen"
-atom [O]         0800 (-*) "general sp3 oxygen"
-atom [O]=*       0801 (=*) "general sp2 oxygen"
-atom [F]*        0900 (-*) "general fluorine"
-atom [P]         0F00 (-*) "general sp3 phosphorus"
-atom [S]         1000 (-*) "general sp3 sulphur"
-atom [S]=*       1001 (=*) "general sp2 sulphur"
-atom [S]=[#8]    1002 (=O) "sulfoxide sulphur"
-atom [S](=O)=O   1003 (=O,=O) "sulfone sulphur"
-atom [Cl]*       1100 (-*) "general chlorine"
-atom [Br]*       2300 (-*) "general bromine"
-atom [I]*        3500 (-*) "general iodine"
-
-// bond stretching parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
-// [id #1] [id #2] [bondtype] [opt] [fc]
-//
-// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
-// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
-// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
-//
-// parameters containing those should be left last since the first matching
-// one is chosen. that is, choose normal parameters if there is any matching
-// one, and take wildcarded one only if there is no better choice...
-//
-// [opt] = �
-// [fc] = kcal/(mol * �^2)
-
-bond 	0602 0602 T 1.204 1400.0
-bond 	0602 0602 S 1.380  700.0
-bond	2300 0601 S 1.890  500.0
-bond	0602 0601 S 1.440 1340.0
-bond	0602 0601 D 1.440 1340.0
-bond	0601 0601 D 1.335 1340.0
-bond	0601 0601 S 1.470  700.0
-bond	0602 0600 S 1.458  640.0
-bond	0601 0600 S 1.501  639.0
-bond	0600 0600 S 1.540  633.6
-bond	2300 0603 S 1.850  500.0
-bond	0602 0603 S 1.440 1340.0
-bond	0601 0603 S 1.510 1340.0
-bond	0600 0603 S 1.525  640.0
-bond	0603 0603 C 1.395 1400.0
-bond	0603 0603 S 1.480 1000.0
-bond	0601 1100 S 1.750  520.0
-bond	0600 1100 S 1.767  600.0
-bond	0603 1100 S 1.750  513.4
-bond	0601 2300 S 1.850  520.0
-bond	0600 2300 S 1.867  600.0
-bond	0603 2300 S 1.850  513.4
-bond	0601 0900 S 1.330 1200.0
-bond	0600 0900 S 1.360  600.0
-bond	0603 0900 S 1.330  500.0
-bond	0602 0100 S 1.056  700.0
-bond	0601 0100 S 1.089  692.0
-bond	0600 0100 S 1.100  662.4
-bond	0603 0100 S 1.084  692.0
-bond	0600 3500 S 2.050  490.0	//added 20050225
-bond	0601 3500 S 2.050  490.0	//added 20050225
-bond	0602 3500 S 2.050  490.0	//added 20050225
-bond	0603 3500 S 2.050  490.0
-bond	0602 0702 T 1.158 1600.0
-bond	0602 0701 S 1.330 1300.0
-bond	0602 0701 D 1.330 1300.0
-bond	0601 0701 D 1.270 1305.9
-bond	0601 0701 S 1.444 1300.0
-bond	0600 0701 S 1.440  760.2
-bond	0603 0701 S 1.346 1305.9
-bond	0701 0701 D 1.346 1305.9
-bond	0701 0701 S 1.418 1300.0
-bond	0601 0700 S 1.330 1300.0
-bond	0600 0700 S 1.470  760.0
-bond	0603 0700 S 1.410  720.0
-bond	0100 0700 S 1.080  692.0
-bond	0601 0704 S 1.330 1300.0
-bond	0600 0704 S 1.470  760.0
-bond	0603 0704 S 1.410  720.0
-bond	0601 0705 S 1.345  870.1
-bond	0600 0705 S 1.450  677.6
-bond	0603 0705 S 1.416 1090.1
-bond	0100 0705 S 1.000  700.0
-bond	0701 0705 S 1.440  667.6
-bond	0705 0705 S 1.450  744.5
-bond	0603 0703 C 1.346 1305.9
-bond	0703 0703 C 1.330 1400.0
-bond	0601 0801 D 1.220 1555.2
-bond	0705 0801 S 1.240 1120.0
-bond	0705 0801 D 1.210  680.0
-bond	0601 0800 S 1.330  699.8
-bond	0600 0800 S 1.430  618.9
-bond	0603 0800 S 1.390  700.0
-bond	0100 0800 S 0.950 1007.5
-bond	0701 0800 S 1.405 1200.0
-bond	0705 0800 S 1.400  620.0
-bond	0800 0800 S 1.480 1172.2
-bond	0600 0F00 S 1.830  407.6
-bond	0801 0F00 S 1.490 1400.0
-bond	0801 0F00 D 1.490 1400.0
-bond	0800 0F00 S 1.600  800.0
-bond	0601 1001 D 1.710  400.0
-bond	0600 1001 S 1.800  381.6
-bond	0603 1001 S 1.740  700.0
-bond	0601 1000 S 1.780  360.0
-bond	0600 1000 S 1.817  381.6
-bond	0603 1000 S 1.770  360.0
-bond	0700 1000 S 1.625  360.0
-bond	0704 1000 S 1.625  360.0
-bond	0801 1000 D 1.450  600.0
-bond	1000 1000 S 2.030  600.0
-bond	0601 1002 S 1.710  360.0
-bond	0600 1002 S 1.800  381.6
-bond	0801 1002 D 1.450  600.0
-bond	0800 1002 S 1.500  600.0
-bond	0600 1003 S 1.800  381.6
-bond	0801 1003 D 1.450  600.0
-bond	0800 1003 S 1.500  600.0
-bond	FFFF 0100 S 1.008  700.0
-
-// angle bending parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
-// [id #1] [id #2] [id #3] [bt12][bt23] [opt] [fc]
-//
-// ordering should be made similarly as in parameters1.txt!!!!!!!
-// original Tripos 5.2 did not contain the bond types here at all...
-//
-// [opt] = deg
-// [fc] = kcal/(mol * deg^2)
-
-angle	0602 0602 0601 ?? 180.0 0.040
-angle	0601 0602 0702 ?? 180.0 0.040
-angle	0600 0602 0702 ?? 180.0 0.040
-angle	0603 0602 0702 ?? 180.0 0.040
-angle	0702 0602 0800 ?? 180.0 0.040
-angle	2300 0601 2300 ?? 120.0 0.020
-angle	2300 0601 0601 ?? 120.0 0.036
-angle	0601 0601 0601 ?? 121.7 0.018
-angle	0602 0601 0600 ?? 120.0 0.024
-angle	0601 0601 0600 ?? 121.0 0.024
-angle	0600 0601 0600 ?? 116.4 0.046
-angle	0602 0601 0603 ?? 120.0 0.024
-angle	0601 0601 0603 ?? 120.0 0.026
-angle	0600 0601 0603 ?? 120.0 0.024
-angle	0603 0601 0603 ?? 120.0 0.024
-angle	0601 0601 1100 ?? 120.0 0.036
-angle	0603 0601 1100 ?? 120.0 0.036
-angle	1100 0601 1100 ?? 122.0 0.030
-angle	0601 0601 2300 ?? 120.0 0.036
-angle	0603 0601 2300 ?? 120.0 0.036
-angle	2300 0601 2300 ?? 122.0 0.030
-angle	0602 0601 0701 ?? 123.0 0.070
-angle	0601 0601 0701 ?? 120.0 0.024
-angle	0600 0601 0701 ?? 118.0 0.020
-angle	0603 0601 0701 ?? 120.0 0.040
-angle	0601 0601 0700 ?? 120.0 0.024
-angle	0600 0601 0700 ?? 118.0 0.040
-angle	0701 0601 0700 ?? 121.8 0.030
-angle	0700 0601 0700 ?? 116.4 0.030
-angle	0601 0601 0705 ?? 120.0 0.024
-angle	0600 0601 0705 ?? 117.0 0.020
-angle	0603 0601 0705 ?? 120.0 0.040
-angle	0701 0601 0705 ?? 123.0 0.070
-angle	0705 0601 0705 ?? 120.0 0.030
-angle	0602 0601 0801 ?? 120.0 0.060
-angle	0601 0601 0801 ?? 120.0 0.026
-angle	0600 0601 0801 ?? 120.0 0.026
-angle	0603 0601 0801 ?? 120.0 0.026
-angle	0700 0601 0801 ?? 120.0 0.026
-angle	0705 0601 0801 ?? 123.0 0.030
-angle	0601 0601 0800 ?? 120.0 0.072
-angle	0600 0601 0800 ?? 114.0 0.030
-angle	0603 0601 0800 ?? 120.0 0.030
-angle	0705 0601 0800 ?? 110.5 0.014
-angle	0801 0601 0800 ?? 120.0 0.030
-angle	0701 0601 1000 ?? 125.6 0.028
-angle	0705 0601 1000 ?? 111.5 0.030
-angle	0801 0601 1000 ?? 125.0 0.016
-angle	0601 0600 0601 ?? 109.5 0.018
-angle	0602 0600 0600 ?? 109.5 0.024
-angle	0601 0600 0600 ?? 109.5 0.018
-angle	0600 0600 0600 ?? 109.5 0.024
-angle	0601 0600 0603 ?? 109.5 0.018
-angle	0600 0600 0603 ?? 109.5 0.024
-angle	0603 0600 0603 ?? 109.5 0.018
-angle	0600 0600 1100 ?? 109.5 0.020
-angle	1100 0600 1100 ?? 109.5 0.020
-angle	0600 0600 2300 ?? 109.5 0.020
-angle	2300 0600 2300 ?? 109.5 0.020
-angle	0603 0600 0900 ?? 110.0 0.024
-angle	0900 0600 0900 ?? 109.5 0.040
-angle	0601 0600 0100 ?? 110.0 0.016
-angle	0100 0600 0100 ?? 109.5 0.024
-angle	0600 0600 0701 ?? 109.5 0.018
-angle	0601 0600 0700 ?? 109.5 0.018
-angle	0600 0600 0700 ?? 109.5 0.024
-angle	0603 0600 0700 ?? 109.5 0.018
-angle	0601 0600 0705 ?? 109.5 0.022
-angle	0600 0600 0705 ?? 109.5 0.018
-angle	0603 0600 0705 ?? 109.5 0.020
-angle	0100 0600 0705 ?? 110.0 0.020
-angle	0701 0600 0705 ?? 109.5 0.020
-angle	0705 0600 0705 ?? 109.5 0.040
-angle	0900 0600 0703 ?? 109.5 0.040
-angle	0601 0600 0800 ?? 109.5 0.022
-angle	0600 0600 0800 ?? 109.5 0.022
-angle	0603 0600 0800 ?? 109.5 0.018
-angle	0705 0600 0800 ?? 109.5 0.020
-angle	0800 0600 0800 ?? 109.5 0.020
-angle	0600 0600 0F00 ?? 112.0 0.014
-angle	0601 0600 1001 ?? 109.5 0.018
-angle	0600 0600 1001 ?? 109.5 0.018
-angle	0705 0600 1001 ?? 109.5 0.040
-angle	0601 0600 1000 ?? 107.8 0.018
-angle	0600 0600 1000 ?? 107.8 0.018
-angle	0603 0600 1000 ?? 107.8 0.018
-angle	0705 0600 1000 ?? 109.5 0.024
-angle	0800 0600 1000 ?? 107.8 0.020
-angle	2300 0603 0603 ?? 120.0 0.036
-angle	0601 0603 0603 ?? 120.0 0.024
-angle	0600 0603 0603 ?? 120.0 0.024
-angle	0603 0603 0603 ?? 120.0 0.024
-angle	0603 0603 1100 ?? 120.0 0.036
-angle	0603 0603 2300 ?? 120.0 0.036
-angle	0603 0603 0900 ?? 120.0 0.036
-angle	0603 0603 3500 ?? 120.0 0.036
-angle	0600 0603 0701 ?? 120.0 0.040
-angle	0603 0603 0701 ?? 120.0 0.040
-angle	0701 0603 0701 ?? 120.0 0.040
-angle	0603 0603 0700 ?? 120.0 0.062
-angle	0600 0603 0705 ?? 120.0 0.040
-angle	0603 0603 0705 ?? 120.0 0.062
-angle	0701 0603 0705 ?? 118.0 0.040
-angle	0705 0603 0705 ?? 120.0 0.030
-angle	0601 0603 0703 ?? 120.0 0.040
-angle	0600 0603 0703 ?? 120.0 0.040
-angle	0603 0603 0703 ?? 120.0 0.024
-angle	0705 0603 0703 ?? 118.0 0.040
-angle	0600 0603 0800 ?? 120.0 0.040
-angle	0603 0603 0800 ?? 120.0 0.062
-angle	0603 0603 1001 ?? 120.0 0.062
-angle	0603 0603 1000 ?? 120.0 0.062
-angle	0602 0701 0601 ?? 120.0 0.040
-angle	0601 0701 0601 ?? 123.0 0.080
-angle	0601 0701 0600 ?? 110.0 0.082
-angle	0601 0701 0603 ?? 123.0 0.080
-angle	0600 0701 0603 ?? 110.0 0.082
-angle	0603 0701 0603 ?? 120.0 0.040
-angle	0601 0701 0701 ?? 112.0 0.044
-angle	0600 0701 0701 ?? 118.0 0.040
-angle	0603 0701 0701 ?? 118.0 0.040
-angle	0601 0701 0705 ?? 120.0 0.044
-angle	0601 0701 0800 ?? 105.0 0.044
-angle	0601 0700 0600 ?? 110.0 0.040
-angle	0600 0700 0600 ?? 109.5 0.018
-angle	0600 0700 0603 ?? 118.0 0.040
-angle	0603 0700 0603 ?? 118.0 0.040
-angle	0600 0700 1001 ?? 109.5 0.040
-angle	0600 0704 0600 ?? 109.5 0.018
-angle	0601 0705 0601 ?? 120.0 0.018
-angle	0601 0705 0600 ?? 118.0 0.044
-angle	0600 0705 0600 ?? 122.0 0.040
-angle	0601 0705 0603 ?? 120.0 0.052
-angle	0600 0705 0603 ?? 118.0 0.044
-angle	0603 0705 0603 ?? 120.0 0.044
-angle	0601 0705 0100 ?? 119.0 0.016
-angle	0600 0705 0100 ?? 117.0 0.020
-angle	0601 0705 0701 ?? 120.0 0.018
-angle	0600 0705 0701 ?? 120.0 0.024
-angle	0603 0705 0701 ?? 109.5 0.044
-angle	0601 0705 0705 ?? 120.0 0.018
-angle	0600 0705 0705 ?? 120.0 0.024
-angle	0603 0705 0705 ?? 120.0 0.052
-angle	0601 0705 0801 ?? 120.0 0.024
-angle	0600 0705 0801 ?? 120.0 0.020
-angle	0603 0705 0801 ?? 120.0 0.024
-angle	0801 0705 0801 ?? 120.0 0.020
-angle	0603 0703 0603 ?? 120.0 0.040
-angle	0601 0800 0601 ?? 110.0 0.020
-angle	0601 0800 0600 ?? 109.5 0.044
-angle	0600 0800 0600 ?? 109.5 0.044
-angle	0601 0800 0603 ?? 110.0 0.020
-angle	0600 0800 0603 ?? 110.0 0.020
-angle	0603 0800 0603 ?? 110.0 0.020
-angle	0601 0800 0701 ?? 108.5 0.044
-angle	0600 0800 0800 ?? 103.9 0.094
-angle	0600 0800 0F00 ?? 120.0 0.010
-angle	0801 0F00 0801 ?? 109.5 0.020
-angle	0801 0F00 0800 ?? 109.5 0.020
-angle	0800 0F00 0800 ?? 109.5 0.020
-angle	0600 1001 0700 ?? 111.0 0.040
-angle	0603 1001 0700 ?? 111.0 0.040
-angle	0601 1000 0600 ??  94.3 0.022
-angle	0600 1000 0600 ??  98.0 0.020
-angle	0603 1000 0603 ??  97.5 0.062
-angle	0603 1000 1000 ?? 102.9 0.060
-angle	0801 1003 0801 ?? 118.0 0.040
-angle	FFFF 0601 0100 ?? 120.0 0.012
-angle	FFFF 0600 0100 ?? 109.5 0.016
-angle	FFFF 1002 0801 ?? 107.0 0.040
-angle	FFFF 1003 0801 ?? 107.0 0.040
-angle	FFFF 0602 FFFF ?? 180.0 0.040
-angle	FFFF 0601 FFFF ?? 120.0 0.024
-angle	FFFF 0600 FFFF ?? 109.5 0.020
-angle	FFFF 0603 FFFF ?? 120.0 0.024
-angle	FFFF 0702 FFFF ?? 180.0 0.080
-angle	FFFF 0701 FFFF ?? 120.0 0.040
-angle	FFFF 0700 FFFF ?? 109.5 0.040
-angle	FFFF 0704 FFFF ?? 109.5 0.010
-angle	FFFF 0705 FFFF ?? 120.0 0.020
-angle	FFFF 0703 FFFF ?? 120.0 0.020
-angle	FFFF 0800 FFFF ?? 109.5 0.020
-angle	FFFF 0F00 FFFF ?? 109.5 0.020
-angle	FFFF 1001 FFFF ?? 110.5 0.040
-angle	FFFF 1000 FFFF ??  97.0 0.020
-
-// torsion parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
-// [id #1] [id #2] [id #3] [id #4] [bt12][bt23][bt34] [k] [n] [s]
-//
-// ordering should be made similarly as in parameters1.txt!!!!!!!
-// original Tripos 5.2 did not contain all these bond types here...
-//
-// [k] = kcal/mol (rotational barrier ???)
-
-torsion	0801 0601 0600 0600 ?S?  0.700 - 3.0
-torsion	0601 0600 0600 0601 ?S?  0.040 + 3.0
-torsion	0601 0600 0600 0600 ?S?  0.126 + 3.0
-torsion	0600 0600 0600 0600 ?S?  0.500 + 3.0
-torsion	0601 0601 0600 0601 ?S?  0.126 - 3.0
-torsion	0601 0601 0600 0100 ?S?  0.273 - 3.0
-torsion	0600 0601 0600 0601 ?S?  0.126 + 3.0
-torsion	0600 0601 0600 0600 ?S?  0.126 + 3.0
-torsion	0600 0601 0600 0100 ?S?  0.274 + 3.0
-torsion	0100 0601 0600 0601 ?S?  0.274 + 3.0
-torsion	0100 0601 0600 0600 ?S?  0.274 + 3.0
-torsion	0100 0601 0600 0100 ?S?  0.274 + 3.0
-torsion	0601 0601 0600 0600 ?S?  0.126 - 3.0
-torsion	FFFF 0601 0600 0601 ?S?  0.126 + 3.0
-torsion	FFFF 0601 0600 0600 ?S?  0.126 + 3.0
-torsion	FFFF 0601 0600 0100 ?S?  0.274 + 3.0
-torsion	FFFF 0600 0600 0100 ?S?  0.320 + 3.0
-torsion	0601 0601 0600 FFFF ?S?  0.126 - 3.0
-torsion	0600 0601 0600 FFFF ?S?  0.126 + 3.0
-torsion	0100 0601 0600 FFFF ?S?  0.274 + 3.0
-torsion	FFFF 0602 0602 FFFF ?T?  0.000 + 1.0
-torsion	FFFF 0602 0602 FFFF ?S?  0.000 + 1.0
-torsion	FFFF 0602 0601 FFFF ?S?  0.000 + 1.0
-torsion	FFFF 0602 0601 FFFF ?D?  0.000 + 1.0
-torsion	FFFF 0601 0601 FFFF ?D? 12.500 - 2.0
-torsion	FFFF 0601 0601 FFFF ?S?  1.424 - 2.0
-torsion	FFFF 0602 0600 FFFF ?S?  0.000 + 1.0
-torsion	FFFF 0601 0600 FFFF ?S?  0.120 - 3.0
-torsion	FFFF 0600 0600 FFFF ?S?  0.200 + 3.0
-torsion	FFFF 0602 0603 FFFF ?S?  0.000 + 1.0
-torsion	FFFF 0601 0603 FFFF ?S?  1.600 - 2.0
-torsion	FFFF 0600 0603 FFFF ?S?  0.120 - 3.0
-torsion	FFFF 0603 0603 FFFF ?C?  2.000 - 2.0
-torsion	FFFF 0603 0603 FFFF ?S?  0.600 - 2.0
-torsion	FFFF 0602 0701 FFFF ?S?  0.000 + 1.0
-torsion	FFFF 0602 0701 FFFF ?D?  0.000 + 1.0
-torsion	FFFF 0601 0701 FFFF ?D? 12.000 - 2.0
-torsion	FFFF 0601 0701 FFFF ?S? 12.000 - 2.0
-torsion	FFFF 0600 0701 FFFF ?S?  0.400 - 3.0
-torsion	FFFF 0603 0701 FFFF ?S?  1.600 - 2.0
-torsion	FFFF 0701 0701 FFFF ?D?  1.600 - 2.0
-torsion	FFFF 0701 0701 FFFF ?S?  1.600 - 2.0
-torsion	FFFF 0601 0700 FFFF ?S?  0.120 - 3.0
-torsion	FFFF 0600 0700 FFFF ?S?  0.200 + 3.0
-torsion	FFFF 0603 0700 FFFF ?S?  0.120 - 3.0
-torsion	FFFF 0700 0700 FFFF ?S?  0.200 + 3.0
-torsion	FFFF 0601 0705 FFFF ?S?  6.460 - 2.0
-torsion	FFFF 0600 0705 FFFF ?S?  0.200 + 3.0
-torsion	FFFF 0603 0705 FFFF ?S?  1.600 - 2.0
-torsion	FFFF 0701 0705 FFFF ?S?  1.600 - 2.0
-torsion	FFFF 0700 0705 FFFF ?S?  0.120 - 3.0
-torsion	FFFF 0705 0705 FFFF ?S?  1.600 - 2.0
-torsion	FFFF 0603 0703 FFFF ?C?  1.600 - 2.0
-torsion	FFFF 0601 0800 FFFF ?S?  5.800 - 2.0
-torsion	FFFF 0600 0800 FFFF ?S?  1.200 + 3.0
-torsion	FFFF 0603 0800 FFFF ?S?  1.200 - 2.0
-torsion	FFFF 0701 0800 FFFF ?S?  1.000 + 2.0
-torsion	FFFF 0700 0800 FFFF ?S?  0.200 + 3.0
-torsion	FFFF 0601 0F00 FFFF ?S?  1.000 - 2.0
-torsion	FFFF 0600 0F00 FFFF ?S?  0.400 + 3.0
-torsion	FFFF 0603 0F00 FFFF ?S?  1.000 + 3.0
-torsion	FFFF 0800 0F00 FFFF ?S?  0.400 + 3.0
-torsion	FFFF 0601 1001 FFFF ?D?  1.000 - 2.0
-torsion	FFFF 0600 1001 FFFF ?S?  0.400 + 3.0
-torsion	FFFF 0603 1001 FFFF ?S?  1.000 + 3.0
-torsion	FFFF 0700 1001 FFFF ?S?  0.400 + 3.0
-torsion	FFFF 0601 1000 FFFF ?S?  1.000 - 2.0
-torsion	FFFF 0600 1000 FFFF ?S?  0.400 + 3.0
-torsion	FFFF 0603 1000 FFFF ?S?  1.000 + 3.0
-torsion	FFFF 1000 1000 FFFF ?S?  4.000 + 3.0
-
-// lenjon-parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
-// [id] [r] [k]
-//
-// [r] = �
-// [k] = kcal/mol
-
-vdw	0100 1.50 0.042
-vdw	0600 1.70 0.107
-vdw	0601 1.70 0.107
-vdw	0602 1.70 0.107
-vdw	0603 1.70 0.107
-vdw	0604 1.70 0.107
-vdw	0605 1.70 0.107
-vdw	0700 1.55 0.095
-vdw	0701 1.55 0.095
-vdw	0702 1.55 0.095
-vdw	0703 1.55 0.095
-vdw	0704 1.55 0.095
-vdw	0705 1.55 0.095
-vdw	0800 1.52 0.116
-vdw	0801 1.52 0.116
-vdw	0900 1.47 0.109
-vdw	0F00 1.80 0.314
-vdw	1000 1.80 0.314
-vdw	1001 1.80 0.314
-vdw	1002 1.80 0.314
-vdw	1003 1.80 0.314
-vdw	1100 1.75 0.314
-vdw	2300 1.85 0.434
-vdw	3500 1.98 0.623
-vdw	FFFF 1.50 0.042
-
-// atomic charge parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
-// [id #1] [id #2] [delta]
-//
-// THE NUMERICAL VALUES HERE ARE NOT PROPERLY CHECKED!!!
-//
-// sign of [delta] is inverted if order of atoms is switched...
-// sign of [delta] is inverted if order of atoms is switched...
-// sign of [delta] is inverted if order of atoms is switched...
-
-charge  0601 0100 S +0.100
-charge  0602 0100 S +0.200
-charge  0603 0100 S +0.100
-charge  0604 0100 S +0.050
-charge  0700 0100 S +0.100
-charge  0701 0100 S +0.200
-charge  0702 0100 S +0.250
-charge  0703 0100 S +0.250
-charge  0704 0100 S +0.200
-charge  0705 0100 S +0.150
-charge  0800 0100 S +0.250
-charge  0801 0601 D +0.100
-charge  0900 0100 S +0.500
-charge  0900 0600 S +0.125
-charge  1002 0801 D +0.200
-charge  1003 0801 D +0.200
-charge  1100 0600 S +0.150
-charge  2300 0600 S +0.175
-charge  3500 0600 S +0.200
-
-
--- a/CADDSuite-1.6/data/OpenBabel/isotope-small.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,141 +0,0 @@
-##############################################################################
-#                                                                            #
-#	                Open Babel file: isotope-small.txt                       #
-#                                                                            #
-#  Copyright (c) 2002-2003 by Geoffrey R. Hutchison                          #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-#  Small isotope table with most frequently-used isotopes (as default data)  #
-#  (GRH currently trimmed up to atomic # 40 and #100+)                       #
-#   Note that this is only used when data files are not available            #
-#   and hence is not as likely to be updated frequently--it is hand-edited!  #
-#                                                                            #
-#  This file has a series of lines, one for each element                     #
-#   (i.e. line 0 = neutron, line 1 = hydrogen, line 2 = helium, etc.)        #
-#  Each line: Atomic #, 0 then exact mass of most abundant isotope           #
-#     then a list of isotopes as int, float pairs corresponding to masses    #
-#                                                                            #
-#  CAUTION: Masses have been zero-padded to 6 decimal places                 #
-#   (we don't currently have a math package that can deal with sig. fig.)    #
-#   so trailing zeros may not be significant and/or useful                   #
-#                                                                            #
-#  Values are compiled from "The 1995 update to the atomic mass evaluation"  #
-#                    by G.Audi and A.H.Wapstra                               #
-#           Nuclear Physics A595 vol. 4 p.409-480, December 25, 1995.        #
-#  as made available in the mass_rmd.mas95 file                              #
-#                                                                            #
-#  Currently: 110 lines (neutron, H to Mt)                                   #
-#  (note that since element 0 often represents a dummy atom, the default     #
-#   mass is 0 amu, *not* the mass of a neutron, accessible as isotope 1)     #
-#                                                                            #
-##############################################################################
-0 0 0.000000 1 1.008664
-1 0 1.007825 1 1.007825 2 2.014101 3 3.016049
-2 0 4.002603 3 3.016029 4 4.002603 5 5.012220 6 6.018888 7 7.028030 8 8.033922 9 9.043820 10 10.052400
-3 0 7.016004 5 5.012540 6 6.015122 7 7.016004 8 8.022486 9 9.026789 10 10.035481 11 11.043796
-4 0 9.012182 6 6.019726 7 7.016929 8 8.005305 9 9.012182 10 10.013533 11 11.021658 12 12.026921 14 14.042820
-5 0 11.009305 7 7.029920 8 8.024606 9 9.013328 10 10.012937 11 11.009305 12 12.014352 13 13.017780 14 14.025404 15 15.031097 17 17.046930 19 19.063730
-6 0 12.000000 8 8.037675 9 9.031040 10 10.016853 11 11.011433 12 12.000000 13 13.003354 14 14.003241 15 15.010599 16 16.014701 17 17.022584 18 18.026760 19 19.035250 20 20.040320
-7 0 14.003074 12 12.018613 13 13.005738 14 14.003074 15 15.000108 16 16.006101 17 17.008450 18 18.014082 19 19.017027 20 20.023370 21 21.027090 22 22.034440 23 23.040510
-8 0 15.994914 12 12.034405 13 13.024810 14 14.008595 15 15.003065 16 15.994914 17 16.999131 18 17.999160 19 19.003579 20 20.004076 21 21.008655 22 22.009970 23 23.015690 24 24.020370
-9 0 18.998403 15 15.018010 16 16.011466 17 17.002095 18 18.000937 19 18.998403 20 19.999981 21 20.999948 22 22.002999 23 23.003570 24 24.008100 25 25.012090 26 26.019630 27 27.026890
-10 0 19.992440 16 16.025757 17 17.017700 18 18.005697 19 19.001879 20 19.992440 21 20.993846 22 21.991385 23 22.994467 24 23.993615 25 24.997790 26 26.000460 27 27.007620 28 28.012110 29 29.019350
-11 0 22.989769 19 19.013879 20 20.007348 21 20.997655 22 21.994436 23 22.989769 24 23.990963 25 24.989954 26 25.992590 27 26.994010 28 27.998890 29 29.002810 30 30.009230 31 31.013600 32 32.019650 33 33.027390 34 34.034900 35 35.044180
-12 0 23.985041 20 20.018863 21 21.011714 22 21.999574 23 22.994124 24 23.985041 25 24.985837 26 25.982593 27 26.984340 28 27.983876 29 28.988550 30 29.990460 31 30.996550 32 31.999150 33 33.005590
-13 0 26.981538 22 22.019520 23 23.007265 24 23.999941 25 24.990428 26 25.986891 27 26.981538 28 27.981910 29 28.980444 30 29.982960 31 30.983946 32 31.988120 33 32.990870 34 33.996930 35 34.999940 36 36.006350
-14 0 27.976926 22 22.034530 24 24.011546 25 25.004107 26 25.992330 27 26.986704 28 27.976926 29 28.976494 30 29.973770 31 30.975363 32 31.974148 33 32.978001 34 33.978576 35 34.984580 36 35.986690 37 36.993000 38 37.995980 39 39.002300
-15 0 30.973761 26 26.011780 27 26.999190 28 27.992312 29 28.981801 30 29.978313 31 30.973761 32 31.973907 33 32.971725 34 33.973636 35 34.973314 36 35.978260 37 36.979610 38 37.984470 39 38.986420 40 39.991050 41 40.994800 42 42.000090
-16 0 31.972070 27 27.018800 28 28.004370 29 28.996610 30 29.984903 31 30.979554 32 31.972070 33 32.971458 34 33.967866 35 34.969032 36 35.967080 37 36.971125 38 37.971163 39 38.975140 40 39.975470 41 40.980030 42 41.981490 43 42.986600 44 43.988320
-17 0 34.968852 31 30.992420 32 31.985689 33 32.977451 34 33.973761 35 34.968852 36 35.968306 37 36.965902 38 37.968010 39 38.968007 40 39.970420 41 40.970650 42 41.973170 43 42.974200 44 43.978540 45 44.979700 46 45.984120 47 46.987950
-18 0 39.962383 31 31.012130 32 31.997660 33 32.989930 34 33.980270 35 34.975256 36 35.967546 37 36.966775 38 37.962732 39 38.964313 40 39.962383 41 40.964500 42 41.963050 43 42.965670 44 43.965365 45 44.968090 46 45.968090 47 46.972190
-19 0 38.963706 35 34.988012 36 35.981293 37 36.973376 38 37.969080 39 38.963706 40 39.963998 41 40.961825 42 41.962403 43 42.960716 44 43.961560 45 44.960700 46 45.961976 47 46.961678 48 47.965513 49 48.967450 50 49.972780 51 50.976380 52 51.982610 53 52.987120 54 53.993990
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-65 0 158.925343 140 139.945540 141 140.941160 142 141.938860 143 142.934750 144 143.932530 145 144.928880 146 145.927180 147 146.924037 148 147.924300 149 148.923242 150 149.923654 151 150.923098 152 151.924070 153 152.923431 154 153.924690 155 154.923500 156 155.924744 157 156.924021 158 157.925410 159 158.925343 160 159.927164 161 160.927566 162 161.929480 163 162.930644 164 163.933350 165 164.934880
-66 0 163.929171 141 140.951190 142 141.946270 143 142.943830 144 143.939070 145 144.936950 146 145.932720 147 146.930880 148 147.927180 149 148.927334 150 149.925580 151 150.926180 152 151.924714 153 152.925761 154 153.924422 155 154.925749 156 155.924278 157 156.925461 158 157.924405 159 158.925736 160 159.925194 161 160.926930 162 161.926795 163 162.928728 164 163.929171 165 164.931700 166 165.932803 167 166.935650 168 167.937230 169 168.940300
-67 0 164.930319 144 143.951640 146 145.944100 147 146.939840 148 147.937270 149 148.933790 150 149.933350 151 150.931681 152 151.931740 153 152.930195 154 153.930596 155 154.929079 156 155.929710 157 156.928190 158 157.928950 159 158.927709 160 159.928726 161 160.927852 162 161.929092 163 162.928730 164 163.930231 165 164.930319 166 165.932281 167 166.933126 168 167.935500 169 168.936868 170 169.939610 171 170.941460 172 171.944820
-68 0 165.930290 147 146.949310 148 147.944440 149 148.942170 150 149.937760 151 150.937460 152 151.935080 153 152.935093 154 153.932777 155 154.933200 156 155.931020 157 156.931950 158 157.929910 159 158.930681 160 159.929080 161 160.930001 162 161.928775 163 162.930029 164 163.929197 165 164.930723 166 165.930290 167 166.932045 168 167.932368 169 168.934588 170 169.935460 171 170.938026 172 171.939352 173 172.942400 174 173.944340
-69 0 168.934211 146 145.966500 147 146.961080 148 147.957550 149 148.952650 150 149.949670 151 150.945430 152 151.944300 153 152.942028 154 153.941420 155 154.939192 156 155.939010 157 156.936760 158 157.937000 159 158.934810 160 159.935090 161 160.933400 162 161.933970 163 162.932648 164 163.933451 165 164.932432 166 165.933553 167 166.932849 168 167.934170 169 168.934211 170 169.935798 171 170.936426 172 171.938396 173 172.939600 174 173.942160 175 174.943830 176 175.946990
-70 0 173.938858 151 150.955250 152 151.950170 153 152.949210 154 153.946240 155 154.945790 156 155.942850 157 156.942660 158 157.939858 159 158.940150 160 159.937560 161 160.937850 162 161.935750 163 162.936270 164 163.934520 165 164.935398 166 165.933880 167 166.934947 168 167.933894 169 168.935187 170 169.934759 171 170.936322 172 171.936377 173 172.938206 174 173.938858 175 174.941272 176 175.942568 177 176.945257 178 177.946643 179 178.950170 180 179.952330
-71 0 174.940767 150 149.972670 151 150.967150 152 151.963610 153 152.958690 154 153.957100 155 154.954230 156 155.952910 157 156.950102 158 157.949170 159 158.946620 160 159.946020 161 160.943540 162 161.943220 163 162.941200 164 163.941220 165 164.939610 166 165.939760 167 166.938310 168 167.938700 169 168.937649 170 169.938472 171 170.937910 172 171.939082 173 172.938927 174 173.940333 175 174.940767 176 175.942682 177 176.943755 178 177.945951 179 178.947324 180 179.949880 181 180.951970 182 181.955210 183 182.957570
-72 0 179.946548 154 153.964250 155 154.962760 156 155.959250 157 156.958130 158 157.954650 159 158.954000 160 159.950710 161 160.950330 162 161.947203 163 162.947060 164 163.944420 165 164.944540 166 165.942250 167 166.942600 168 167.940630 169 168.941160 170 169.939650 171 170.940490 172 171.939460 173 172.940650 174 173.940040 175 174.941503 176 175.941401 177 176.943220 178 177.943697 179 178.945815 180 179.946548 181 180.949099 182 181.950553 183 182.953530 184 183.955450 185 184.958780
-73 0 180.947996 156 155.971690 157 156.968150 158 157.966370 159 158.962910 160 159.961360 161 160.958370 162 161.957150 163 162.954320 164 163.953570 165 164.950820 166 165.950470 167 166.947970 168 167.947790 169 168.945920 170 169.946090 171 170.944460 172 171.944740 173 172.943540 174 173.944170 175 174.943650 176 175.944740 177 176.944472 178 177.945750 179 178.945934 180 179.947466 181 180.947996 182 181.950152 183 182.951373 184 183.954009 185 184.955559 186 185.958550
-74 0 183.950932 158 157.973940 159 158.972280 160 159.968370 161 160.967090 162 161.963340 163 162.962530 164 163.958980 165 164.958340 166 165.955020 167 166.954670 168 167.951860 169 168.951760 170 169.949290 171 170.949460 172 171.947420 173 172.947830 174 173.946160 175 174.946770 176 175.945590 177 176.946620 178 177.945850 179 178.947072 180 179.946706 181 180.948198 182 181.948206 183 182.950224 184 183.950932 185 184.953420 186 185.954362 187 186.957158 188 187.958487 189 188.961910 190 189.963180
-75 0 186.955750 160 159.981490 161 160.977660 162 161.975710 163 162.971970 164 163.970320 165 164.967050 166 165.965800 167 166.962560 168 167.961610 169 168.958830 170 169.958160 171 170.955550 172 171.955290 173 172.953060 174 173.953110 175 174.951390 176 175.951570 177 176.950270 178 177.950850 179 178.949980 180 179.950790 181 180.950065 182 181.951210 183 182.950821 184 183.952524 185 184.952955 186 185.954987 187 186.955750 188 187.958112 189 188.959228 190 189.961820 191 190.963124 192 191.965960
-76 0 191.961479 162 161.983820 163 162.982050 164 163.977930 165 164.976480 166 165.972530 167 166.971550 168 167.967830 169 168.967080 170 169.963570 171 170.963040 172 171.960080 173 172.959790 174 173.957120 175 174.957080 176 175.954950 177 176.955050 178 177.953350 179 178.953950 180 179.952350 181 180.953270 182 181.952186 183 182.953110 184 183.952491 185 184.954043 186 185.953838 187 186.955747 188 187.955836 189 188.958144 190 189.958445 191 190.960928 192 191.961479 193 192.964148 194 193.965179 195 194.968120 196 195.969620
-77 0 192.962924 166 165.985510 167 166.981540 168 167.979970 169 168.976390 170 169.975030 171 170.971780 172 171.970640 173 172.967710 174 173.966800 175 174.964280 176 175.963510 177 176.961170 178 177.961080 179 178.959150 180 179.959250 181 180.957640 182 181.958130 183 182.956810 184 183.957390 185 184.956590 186 185.957951 187 186.957361 188 187.958852 189 188.958716 190 189.960590 191 190.960591 192 191.962602 193 192.962924 194 193.965076 195 194.965977 196 195.968380 197 196.969636 198 197.972280
-78 0 194.964774 168 167.988040 169 168.986420 170 169.982330 171 170.981250 172 171.977380 173 172.976500 174 173.972811 175 174.972280 176 175.969000 177 176.968450 178 177.965710 179 178.965480 180 179.963220 181 180.963180 182 181.961270 183 182.961730 184 183.959900 185 184.960750 186 185.959430 187 186.960560 188 187.959396 189 188.960832 190 189.959930 191 190.961685 192 191.961035 193 192.962985 194 193.962664 195 194.964774 196 195.964935 197 196.967323 198 197.967876 199 198.970576 200 199.971424 201 200.974500 202 201.975740
-79 0 196.966552 172 171.990110 173 172.986400 174 173.984920 175 174.981550 176 175.980270 177 176.977220 178 177.975980 179 178.973410 180 179.972400 181 180.969950 182 181.969620 183 182.967620 184 183.967470 185 184.965810 186 185.966000 187 186.964560 188 187.965090 189 188.963890 190 189.964699 191 190.963650 192 191.964810 193 192.964132 194 193.965339 195 194.965018 196 195.966551 197 196.966552 198 197.968225 199 198.968748 200 199.970720 201 200.971641 202 201.973790 203 202.975137 204 203.977710 205 204.979610
-80 0 201.970626 175 174.991410 176 175.987410 177 176.986340 178 177.982476 179 178.981780 180 179.978320 181 180.977810 182 181.974750 183 182.974560 184 183.971900 185 184.971980 186 185.969460 187 186.969790 188 187.967560 189 188.968130 190 189.966280 191 190.967060 192 191.965570 193 192.966644 194 193.965382 195 194.966640 196 195.965815 197 196.967195 198 197.966752 199 198.968262 200 199.968309 201 200.970285 202 201.970626 203 202.972857 204 203.973476 205 204.976056 206 205.977499 207 206.982580 208 207.985940
-81 0 204.974412 179 178.991470 182 181.985610 183 182.982700 184 183.981760 185 184.979100 186 185.978550 187 186.976170 188 187.975920 189 188.973690 190 189.973790 191 190.971890 192 191.972140 193 192.970550 194 193.971050 195 194.969650 196 195.970520 197 196.969540 198 197.970470 199 198.969810 200 199.970945 201 200.970804 202 201.972091 203 202.972329 204 203.973849 205 204.974412 206 205.976095 207 206.977408 208 207.982005 209 208.985349 210 209.990066
-82 0 207.976636 182 181.992676 183 182.991930 184 183.988200 185 184.987580 186 185.984300 187 186.984030 188 187.981060 189 188.980880 190 189.978180 191 190.978200 192 191.975760 193 192.976080 194 193.973970 195 194.974470 196 195.972710 197 196.973380 198 197.971980 199 198.972910 200 199.971816 201 200.972850 202 201.972144 203 202.973375 204 203.973029 205 204.974467 206 205.974449 207 206.975881 208 207.976636 209 208.981075 210 209.984173 211 210.988731 212 211.991887 213 212.996500 214 213.999798
-83 0 208.980383 187 186.993460 188 187.992170 189 188.989510 190 189.988520 191 190.986050 192 191.985370 193 192.983060 194 193.982750 195 194.980750 196 195.980610 197 196.978930 198 197.979020 199 198.977580 200 199.978140 201 200.976970 202 201.977670 203 202.976868 204 203.977805 205 204.977375 206 205.978483 207 206.978455 208 207.979727 209 208.980383 210 209.984105 211 210.987258 212 211.991272 213 212.994375 214 213.998699 215 215.001830 216 216.006200
-84 0 208.982416 192 191.991520 193 192.991100 194 193.988280 195 194.988050 196 195.985510 197 196.985570 198 197.983340 199 198.983600 200 199.981740 201 200.982210 202 201.980700 203 202.981410 204 203.980307 205 204.981170 206 205.980465 207 206.981578 208 207.981231 209 208.982416 210 209.982857 211 210.986637 212 211.988852 213 212.992843 214 213.995186 215 214.999415 216 216.001905 217 217.006250 218 218.008965
-85 0 209.987131 196 195.995700 197 196.993290 198 197.992750 199 198.990630 200 199.990290 201 200.988490 202 201.988450 203 202.986850 204 203.987260 205 204.986040 206 205.986600 207 206.985776 208 207.986583 209 208.986159 210 209.987131 211 210.987481 212 211.990735 213 212.992921 214 213.996356 215 214.998641 216 216.002409 217 217.004710 218 218.008681 219 219.011300 220 220.015300 221 221.018140 222 222.022330 223 223.025340
-86 0 222.017570 198 197.998780 199 198.998310 200 199.995680 201 200.995540 202 201.993220 203 202.993320 204 203.991370 205 204.991670 206 205.990160 207 206.990730 208 207.989631 209 208.990380 210 209.989680 211 210.990585 212 211.990689 213 212.993868 214 213.995346 215 214.998729 216 216.000258 217 217.003915 218 218.005586 219 219.009475 220 220.011384 221 221.015460 222 222.017570 223 223.021790 224 224.024090 225 225.028440 226 226.030890 227 227.035410 228 228.038080
-87 0 223.019730 201 201.003990 202 202.003290 203 203.001050 204 204.000590 205 204.998660 206 205.998490 207 206.996860 208 207.997130 209 208.995920 210 209.996398 211 210.995529 212 211.996195 213 212.996175 214 213.998955 215 215.000326 216 216.003188 217 217.004616 218 218.007563 219 219.009241 220 220.012313 221 221.014246 222 222.017544 223 223.019730 224 224.023240 225 225.025607 226 226.029340 227 227.031830 228 228.035720 229 229.038430 230 230.042510 231 231.045410 232 232.049650
-88 0 226.025402 206 206.003780 207 207.003730 208 208.001780 209 209.001940 210 210.000450 211 211.000890 212 211.999783 213 213.000350 214 214.000091 215 215.002704 216 216.003518 217 217.006306 218 218.007124 219 219.010069 220 220.011015 221 221.013908 222 222.015362 223 223.018497 224 224.020202 225 225.023604 226 226.025402 227 227.029170 228 228.031064 229 229.034820 230 230.037080 231 231.041220 232 232.043690 233 233.048000 234 234.050550
-89 0 227.027747 207 207.012090 208 208.011490 209 209.009570 210 210.009260 211 211.007650 212 212.007810 213 213.006570 214 214.006890 215 215.006450 216 216.008721 217 217.009333 218 218.011630 219 219.012400 220 220.014750 221 221.015580 222 222.017829 223 223.019126 224 224.021708 225 225.023221 226 226.026090 227 227.027747 228 228.031014 229 229.032930 230 230.036030 231 231.038550 232 232.042020 233 233.044550 234 234.048420
-90 0 232.038050 212 212.012920 213 213.012960 214 214.011450 215 215.011730 216 216.011051 217 217.013070 218 218.013268 219 219.015520 220 220.015733 221 221.018171 222 222.018454 223 223.020795 224 224.021459 225 225.023941 226 226.024891 227 227.027699 228 228.028731 229 229.031755 230 230.033126 231 231.036297 232 232.038050 233 233.041576 234 234.043595 235 235.047500 236 236.049710 237 237.053890
-91 0 231.035878 215 215.019100 216 216.019110 217 217.018290 218 218.020010 219 219.019880 220 220.021880 221 221.021860 222 222.023730 223 223.023960 224 224.025610 225 225.026120 226 226.027933 227 227.028793 228 228.031037 229 229.032089 230 230.034533 231 231.035878 232 232.038582 233 233.040240 234 234.043302 235 235.045440 236 236.048680 237 237.051140 238 238.054500
-92 0 238.050782 218 218.023490 219 219.024920 220 220.024710 221 221.026350 222 222.026070 223 223.027720 224 224.027590 225 225.029380 226 226.029340 227 227.031140 228 228.031366 229 229.033496 230 230.033927 231 231.036289 232 232.037146 233 233.039628 234 234.040945 235 235.043923 236 236.045561 237 237.048724 238 238.050782 239 239.054287 240 240.056586 241 241.060330 242 242.062930
-93 0 237.048167 226 226.035130 227 227.034960 228 228.036180 229 229.036250 230 230.037810 231 231.038230 232 232.040100 233 233.040730 234 234.042889 235 235.044055 236 236.046560 237 237.048167 238 238.050940 239 239.052931 240 240.056169 241 241.058250 242 242.061640
-94 0 244.064198 228 228.038730 229 229.040140 230 230.039646 231 231.041260 232 232.041179 233 233.042990 234 234.043305 235 235.045282 236 236.046048 237 237.048403 238 238.049553 239 239.052156 240 240.053807 241 241.056845 242 242.058736 243 243.061997 244 244.064198 245 245.067739 246 246.070198
-95 0 243.061372 232 232.046590 234 234.047790 237 237.049970 238 238.051980 239 239.053018 240 240.055288 241 241.056822 242 242.059543 243 243.061372 244 244.064279 245 245.066445 246 246.069768 247 247.072090
-96 0 247.070347 236 236.051410 237 237.052890 238 238.053020 239 239.054950 240 240.055519 241 241.057646 242 242.058829 243 243.061382 244 244.062746 245 245.065485 246 246.067217 247 247.070347 248 248.072342 249 249.075947 250 250.078351 251 251.082278
-97 0 247.070299 238 238.058270 242 242.062050 243 243.063002 244 244.065168 245 245.066355 246 246.068670 247 247.070299 248 248.073080 249 249.074980 250 250.078311 251 251.080753
-98 0 251.079580 239 239.062580 240 240.062300 241 241.063720 242 242.063690 243 243.065420 244 244.065990 245 245.068040 246 246.068798 247 247.070992 248 248.072178 249 249.074847 250 250.076400 251 251.079580 252 252.081620 253 253.085127 254 254.087316 255 255.091040
-99 0 252.082970 243 243.069630 244 244.070970 245 245.071320 246 246.072970 247 247.073650 248 248.075460 249 249.076410 250 250.078650 251 251.079984 252 252.082970 253 253.084818 254 254.088016 255 255.090266 256 256.093590
-100 0 257.095099 242 242.073430 243 243.074510 244 244.074080 245 245.075380 246 246.075280 247 247.076820 248 248.077184 249 249.079020 250 250.079515 251 251.081566 252 252.082460 253 253.085176 254 254.086848 255 255.089955 256 256.091767 257 257.095099 258 258.097070 259 259.100590
-101 0 258.098425 247 247.081800 248 248.082910 249 249.083000 250 250.084490 251 251.084920 252 252.086630 253 253.087280 254 254.089730 255 255.091075 256 256.094050 257 257.095535 258 258.098425 259 259.100500 260 260.103650
-102 0 259.101020 250 250.087490 251 251.088960 252 252.088966 253 253.090650 254 254.090949 255 255.093232 256 256.094276 257 257.096850 258 258.098200 259 259.101020 262 262.107520
-103 0 262.109690 253 253.095260 254 254.096590 255 255.096770 256 256.098760 257 257.099610 258 258.101880 259 259.102990 260 260.105570 261 261.106940 262 262.109690
-104 0 261.108750 253 253.100680 254 254.100170 255 255.101490 256 256.101180 257 257.103070 258 258.103570 259 259.105630 260 260.106430 261 261.108750 262 262.109920 263 263.112540
-105 0 262.114150 255 255.107400 257 257.107860 258 258.109440 259 259.109720 260 260.111430 261 261.112110 262 262.114150 263 263.115080
-106 0 263.118310 259 259.114650 260 260.114440 261 261.116200 263 263.118310 265 265.121070 266 266.121930
-107 0 264.124730 261 261.121800 262 262.123010 264 264.124730
-108 0 265.130000 263 263.128710 264 264.128410 265 265.130000
-109 0 268.138820 266 266.137940 268 268.138820
--- a/CADDSuite-1.6/data/OpenBabel/isotope.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,2551 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_ISOTOPE_H
-#define OB_ISOTOPE_H
-
-namespace OpenBabel
-{
-static const char IsotopeData[] = {
- 0x30,0x20,0x30,0x20,0x30,0x2E,0x30,0x30,0x30,0x30,0x30,0x30,0x20,0x31,0x20,
- 0x31,0x2E,0x30,0x30,0x38,0x36,0x36,0x34,0x0A,0x31,0x20,0x30,0x20,0x31,0x2E,
- 0x30,0x30,0x37,0x38,0x32,0x35,0x20,0x31,0x20,0x31,0x2E,0x30,0x30,0x37,0x38,
- 0x32,0x35,0x20,0x32,0x20,0x32,0x2E,0x30,0x31,0x34,0x31,0x30,0x31,0x20,0x33,
- 0x20,0x33,0x2E,0x30,0x31,0x36,0x30,0x34,0x39,0x0A,0x32,0x20,0x30,0x20,0x34,
- 0x2E,0x30,0x30,0x32,0x36,0x30,0x33,0x20,0x33,0x20,0x33,0x2E,0x30,0x31,0x36,
- 0x30,0x32,0x39,0x20,0x34,0x20,0x34,0x2E,0x30,0x30,0x32,0x36,0x30,0x33,0x20,
- 0x35,0x20,0x35,0x2E,0x30,0x31,0x32,0x32,0x32,0x30,0x20,0x36,0x20,0x36,0x2E,
- 0x30,0x31,0x38,0x38,0x38,0x38,0x20,0x37,0x20,0x37,0x2E,0x30,0x32,0x38,0x30,
- 0x33,0x30,0x20,0x38,0x20,0x38,0x2E,0x30,0x33,0x33,0x39,0x32,0x32,0x20,0x39,
- 0x20,0x39,0x2E,0x30,0x34,0x33,0x38,0x32,0x30,0x20,0x31,0x30,0x20,0x31,0x30,
- 0x2E,0x30,0x35,0x32,0x34,0x30,0x30,0x0A,0x33,0x20,0x30,0x20,0x37,0x2E,0x30,
- 0x31,0x36,0x30,0x30,0x34,0x20,0x35,0x20,0x35,0x2E,0x30,0x31,0x32,0x35,0x34,
- 0x30,0x20,0x36,0x20,0x36,0x2E,0x30,0x31,0x35,0x31,0x32,0x32,0x20,0x37,0x20,
- 0x37,0x2E,0x30,0x31,0x36,0x30,0x30,0x34,0x20,0x38,0x20,0x38,0x2E,0x30,0x32,
- 0x32,0x34,0x38,0x36,0x20,0x39,0x20,0x39,0x2E,0x30,0x32,0x36,0x37,0x38,0x39,
- 0x20,0x31,0x30,0x20,0x31,0x30,0x2E,0x30,0x33,0x35,0x34,0x38,0x31,0x20,0x31,
- 0x31,0x20,0x31,0x31,0x2E,0x30,0x34,0x33,0x37,0x39,0x36,0x0A,0x34,0x20,0x30,
- 0x20,0x39,0x2E,0x30,0x31,0x32,0x31,0x38,0x32,0x20,0x36,0x20,0x36,0x2E,0x30,
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- 0x20,0x32,0x36,0x34,0x20,0x32,0x36,0x34,0x2E,0x31,0x32,0x34,0x37,0x33,0x30,
- 0x0A,0x31,0x30,0x38,0x20,0x30,0x20,0x32,0x36,0x35,0x2E,0x31,0x33,0x30,0x30,
- 0x30,0x30,0x20,0x32,0x36,0x33,0x20,0x32,0x36,0x33,0x2E,0x31,0x32,0x38,0x37,
- 0x31,0x30,0x20,0x32,0x36,0x34,0x20,0x32,0x36,0x34,0x2E,0x31,0x32,0x38,0x34,
- 0x31,0x30,0x20,0x32,0x36,0x35,0x20,0x32,0x36,0x35,0x2E,0x31,0x33,0x30,0x30,
- 0x30,0x30,0x0A,0x31,0x30,0x39,0x20,0x30,0x20,0x32,0x36,0x38,0x2E,0x31,0x33,
- 0x38,0x38,0x32,0x30,0x20,0x32,0x36,0x36,0x20,0x32,0x36,0x36,0x2E,0x31,0x33,
- 0x37,0x39,0x34,0x30,0x20,0x32,0x36,0x38,0x20,0x32,0x36,0x38,0x2E,0x31,0x33,
- 0x38,0x38,0x32,0x30,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_ISOTOPE_H
-
--- a/CADDSuite-1.6/data/OpenBabel/isotope.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,147 +0,0 @@
-##############################################################################
-#                                                                            #
-#                   Open Babel file: isotope.txt                             #
-#                                                                            #
-#  Copyright (c) 2002-2004 by Geoffrey R. Hutchison                          #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-#  This file has a series of lines, one for each element                     #
-#   (i.e. line 0 = neutron, line 1 = hydrogen, line 2 = helium, etc.)        #
-#  Each line: Atomic #, 0 then exact mass of most abundant isotope           #
-#     then a list of isotopes as int, float pairs corresponding to masses    #
-#                                                                            #
-#  CAUTION: Masses have been zero-padded to 9 decimal places                 #
-#   (we don't currently have a math package that can deal with sig. fig.)    #
-#   so trailing zeros may not be significant and/or useful                   #
-#                                                                            #
-#  Values are compiled from:                                                 #
-#      "The Ame2003 atomic mass evaluation (II)"                             #
-#        by G.Audi, A.H.Wapstra and C.Thibault                               #
-#          Nuclear Physics A729 p. 337-676, December 22, 2003.               #
-#  as made available in the mass.mas03round file                             #
-#  (these are values for publication)                                        #
-#                                                                            #
-#  Currently: 110 lines (neutron, H to Mt)                                   #
-#  (note that since element 0 often represents a dummy atom, the default     #
-#   mass is 0 amu, *not* the mass of a neutron, accessible as isotope 1)     #
-#                                                                            #
-##############################################################################
-0 0 0.000000000 1 1.008664915
-1 0 1.007825032 1 1.007825032 2 2.014101778 3 3.016049278 4 4.027810000 5 5.035310000 6 6.044940000 7 7.052750000
-2 0 4.002603254 3 3.016029319 4 4.002603254 5 5.012220000 6 6.018889100 7 7.028021000 8 8.033922000 9 9.043950000 10 10.052400000
-3 0 7.016004550 3 3.030780000 4 4.027190000 5 5.012540000 6 6.015122795 7 7.016004550 8 8.022487360 9 9.026789500 10 10.035481000 11 11.043798000 12 12.053780000
-4 0 9.012182200 5 5.040790000 6 6.019726000 7 7.016929830 8 8.005305100 9 9.012182200 10 10.013533800 11 11.021658000 12 12.026921000 13 13.035690000 14 14.042890000 15 15.053460000 16 16.061920000
-5 0 11.009305400 6 6.046810000 7 7.029920000 8 8.024607200 9 9.013328800 10 10.012937000 11 11.009305400 12 12.014352100 13 13.017780200 14 14.025404000 15 15.031103000 16 16.039810000 17 17.046990000 18 18.056170000 19 19.063730000
-6 0 12.000000000 8 8.037675000 9 9.031036700 10 10.016853200 11 11.011433600 12 12.000000000 13 13.003354838 14 14.003241989 15 15.010599300 16 16.014701000 17 17.022586000 18 18.026760000 19 19.034810000 20 20.040320000 21 21.049340000 22 22.057200000
-7 0 14.003074005 10 10.041650000 11 11.026090000 12 12.018613200 13 13.005738610 14 14.003074005 15 15.000108898 16 16.006101700 17 17.008450000 18 18.014079000 19 19.017029000 20 20.023370000 21 21.027110000 22 22.034390000 23 23.041220000 24 24.051040000 25 25.060660000
-8 0 15.994914620 12 12.034405000 13 13.024812000 14 14.008596250 15 15.003065600 16 15.994914620 17 16.999131700 18 17.999161000 19 19.003580000 20 20.004076700 21 21.008656000 22 22.009970000 23 23.015690000 24 24.020470000 25 25.029460000 26 26.038340000 27 27.048260000 28 28.057810000
-9 0 18.998403220 14 14.035060000 15 15.018010000 16 16.011466000 17 17.002095240 18 18.000938000 19 18.998403220 20 19.999981320 21 20.999949000 22 22.002999000 23 23.003570000 24 24.008120000 25 25.012100000 26 26.019620000 27 27.026760000 28 28.035670000 29 29.043260000 30 30.052500000 31 31.060430000
-10 0 19.992440175 16 16.025761000 17 17.017672000 18 18.005708200 19 19.001880200 20 19.992440175 21 20.993846680 22 21.991385114 23 22.994466900 24 23.993610800 25 24.997737000 26 26.000461000 27 27.007590000 28 28.012070000 29 29.019390000 30 30.024800000 31 31.033110000 32 32.040020000 33 33.049380000 34 34.057030000
-11 0 22.989769281 18 18.025970000 19 19.013877000 20 20.007351000 21 20.997655200 22 21.994436400 23 22.989769281 24 23.990962780 25 24.989954000 26 25.992633000 27 26.994077000 28 27.998938000 29 29.002861000 30 30.008976000 31 31.013590000 32 32.020470000 33 33.026720000 34 34.035170000 35 35.042490000 36 36.051480000 37 37.059340000
-12 0 23.985041700 19 19.035470000 20 20.018863000 21 21.011713000 22 21.999573800 23 22.994123700 24 23.985041700 25 24.985836920 26 25.982592929 27 26.984340590 28 27.983876800 29 28.988600000 30 29.990434000 31 30.996546000 32 31.998975000 33 33.005254000 34 34.009460000 35 35.017340000 36 36.023000000 37 37.031400000 38 38.037570000 39 39.046770000 40 40.053930000
-13 0 26.981538630 21 21.028040000 22 22.019520000 23 23.007267000 24 23.999938900 25 24.990428100 26 25.986891690 27 26.981538630 28 27.981910310 29 28.980445000 30 29.982960000 31 30.983947000 32 31.988120000 33 32.990840000 34 33.996850000 35 34.999860000 36 36.006210000 37 37.010680000 38 38.017230000 39 39.022970000 40 40.031450000 41 41.038330000 42 42.046890000
-14 0 27.976926532 22 22.034530000 23 23.025520000 24 24.011546000 25 25.004106000 26 25.992330000 27 26.986704910 28 27.976926532 29 28.976494700 30 29.973770170 31 30.975363230 32 31.974148080 33 32.978000000 34 33.978576000 35 34.984580000 36 35.986600000 37 36.992940000 38 37.995630000 39 39.002070000 40 40.005870000 41 41.014560000 42 42.019790000 43 43.028660000 44 44.035260000
-15 0 30.973761630 24 24.034350000 25 25.020260000 26 26.011780000 27 26.999230000 28 27.992315000 29 28.981800600 30 29.978313800 31 30.973761630 32 31.973907270 33 32.971725500 34 33.973636000 35 34.973314100 36 35.978260000 37 36.979610000 38 37.984160000 39 38.986180000 40 39.991300000 41 40.994340000 42 42.001010000 43 43.006190000 44 44.012990000 45 45.019220000 46 46.027380000
-16 0 31.972071000 26 26.027880000 27 27.018830000 28 28.004370000 29 28.996610000 30 29.984903000 31 30.979554700 32 31.972071000 33 32.971458760 34 33.967866900 35 34.969032160 36 35.967080760 37 36.971125570 38 37.971163000 39 38.975130000 40 39.975450000 41 40.979580000 42 41.981020000 43 42.987150000 44 43.990210000 45 44.996510000 46 46.000750000 47 47.008590000 48 48.014170000 49 49.023620000
-17 0 34.968852680 28 28.028510000 29 29.014110000 30 30.004770000 31 30.992410000 32 31.985690000 33 32.977451900 34 33.973762820 35 34.968852680 36 35.968306980 37 36.965902590 38 37.968010430 39 38.968008200 40 39.970420000 41 40.970680000 42 41.973250000 43 42.974050000 44 43.978280000 45 44.980290000 46 45.984210000 47 46.988710000 48 47.994950000 49 49.000320000 50 50.007840000 51 51.014490000
-18 0 39.962383123 30 30.021560000 31 31.012120000 32 31.997638000 33 32.989925700 34 33.980271200 35 34.975257600 36 35.967545106 37 36.966776320 38 37.962732400 39 38.964313000 40 39.962383123 41 40.964500600 42 41.963046000 43 42.965636000 44 43.964924000 45 44.968040000 46 45.968090000 47 46.972190000 48 47.974540000 49 48.980520000 50 49.984430000 51 50.991630000 52 51.996780000 53 53.004940000
-19 0 38.963706680 32 32.021920000 33 33.007260000 34 33.998410000 35 34.988010000 36 35.981292000 37 36.973375890 38 37.969081200 39 38.963706680 40 39.963998480 41 40.961825760 42 41.962402810 43 42.960716000 44 43.961560000 45 44.960699000 46 45.961977000 47 46.961678000 48 47.965514000 49 48.967450000 50 49.972780000 51 50.976380000 52 51.982610000 53 52.987120000 54 53.994200000 55 54.999710000
-20 0 39.962590980 34 34.014120000 35 35.004940000 36 35.993090000 37 36.985870000 38 37.976318000 39 38.970719700 40 39.962590980 41 40.962278060 42 41.958618010 43 42.958766600 44 43.955481800 45 44.956186600 46 45.953692600 47 46.954546000 48 47.952534000 49 48.955674000 50 49.957519000 51 50.961500000 52 51.965100000 53 52.970050000 54 53.974350000 55 54.980550000 56 55.985570000 57 56.992360000
-21 0 44.955911900 36 36.014920000 37 37.003050000 38 37.994700000 39 38.984790000 40 39.977967000 41 40.969251130 42 41.965516430 43 42.961150700 44 43.959402800 45 44.955911900 46 45.955171900 47 46.952407500 48 47.952231000 49 48.950024000 50 49.952188000 51 50.953603000 52 51.956680000 53 52.959610000 54 53.963260000 55 54.968240000 56 55.972870000 57 56.977790000 58 57.983710000 59 58.989220000 60 59.995710000
-22 0 47.947946300 38 38.009770000 39 39.001610000 40 39.990500000 41 40.983150000 42 41.973031000 43 42.968522000 44 43.959690100 45 44.958125600 46 45.952631600 47 46.951763100 48 47.947946300 49 48.947870000 50 49.944791200 51 50.946615000 52 51.946897000 53 52.949730000 54 53.951050000 55 54.955270000 56 55.958200000 57 56.963990000 58 57.966970000 59 58.972930000 60 59.976760000 61 60.983200000 62 61.987490000 63 62.994420000
-23 0 50.943959500 40 40.011090000 41 40.999780000 42 41.991230000 43 42.980650000 44 43.974110000 45 44.965776000 46 45.960200500 47 46.954908900 48 47.952253700 49 48.948516100 50 49.947158500 51 50.943959500 52 51.944775500 53 52.944338000 54 53.946440000 55 54.947230000 56 55.950530000 57 56.952560000 58 57.956830000 59 58.960210000 60 59.965030000 61 60.968480000 62 61.973780000 63 62.977550000 64 63.983470000 65 64.987920000
-24 0 51.940507500 42 42.006430000 43 42.997710000 44 43.985550000 45 44.979640000 46 45.968359000 47 46.962900000 48 47.954032000 49 48.951335700 50 49.946044200 51 50.944767400 52 51.940507500 53 52.940649400 54 53.938880400 55 54.940839700 56 55.940653100 57 56.943613000 58 57.944350000 59 58.948590000 60 59.950080000 61 60.954720000 62 61.956610000 63 62.961860000 64 63.964410000 65 64.970160000 66 65.973380000 67 66.979550000
-25 0 54.938045100 44 44.006870000 45 44.994510000 46 45.986720000 47 46.976100000 48 47.968520000 49 48.959618000 50 49.954238200 51 50.948210800 52 51.945565500 53 52.941290100 54 53.940358900 55 54.938045100 56 55.938904900 57 56.938285400 58 57.939980000 59 58.940440000 60 59.942910000 61 60.944650000 62 61.948430000 63 62.950240000 64 63.954250000 65 64.956340000 66 65.961080000 67 66.964140000 68 67.969300000 69 68.972840000
-26 0 55.934937500 45 45.014580000 46 46.000810000 47 46.992890000 48 47.980500000 49 48.973610000 50 49.962990000 51 50.956820000 52 51.948114000 53 52.945307900 54 53.939610500 55 54.938293400 56 55.934937500 57 56.935394000 58 57.933275600 59 58.934875500 60 59.934072000 61 60.936745000 62 61.936767000 63 62.940370000 64 63.941200000 65 64.945380000 66 65.946780000 67 66.950950000 68 67.953700000 69 68.958780000 70 69.961460000 71 70.966720000 72 71.969620000
-27 0 58.933195000 47 47.011490000 48 48.001760000 49 48.989720000 50 49.981540000 51 50.970720000 52 51.963590000 53 52.954219000 54 53.948459600 55 54.941999000 56 55.939839300 57 56.936291400 58 57.935752800 59 58.933195000 60 59.933817100 61 60.932475800 62 61.934051000 63 62.933612000 64 63.935810000 65 64.936478000 66 65.939760000 67 66.940890000 68 67.944870000 69 68.946320000 70 69.951000000 71 70.952900000 72 71.957810000 73 72.960240000 74 73.965380000 75 74.968330000
-28 0 57.935342900 48 48.019750000 49 49.009660000 50 49.995930000 51 50.987720000 52 51.975680000 53 52.968470000 54 53.957910000 55 54.951330000 56 55.942132000 57 56.939793500 58 57.935342900 59 58.934346700 60 59.930786400 61 60.931056000 62 61.928345100 63 62.929669400 64 63.927966000 65 64.930084300 66 65.929139300 67 66.931569000 68 67.931869000 69 68.935610000 70 69.936500000 71 70.940740000 72 71.942090000 73 72.946470000 74 73.948070000 75 74.952870000 76 75.955330000 77 76.960550000 78 77.963180000
-29 0 62.929597500 52 51.997180000 53 52.985550000 54 53.976710000 55 54.966050000 56 55.958560000 57 56.949211000 58 57.944538500 59 58.939498000 60 59.937365000 61 60.933457800 62 61.932584000 63 62.929597500 64 63.929764200 65 64.927789500 66 65.928868800 67 66.927730300 68 67.929610900 69 68.929429300 70 69.932392300 71 70.932676800 72 71.935820300 73 72.936675000 74 73.939875000 75 74.941900000 76 75.945275000 77 76.947850000 78 77.951960000 79 78.954560000 80 79.960870000
-30 0 63.929142000 54 53.992950000 55 54.983980000 56 55.972380000 57 56.964790000 58 57.954590000 59 58.949260000 60 59.941827000 61 60.939511000 62 61.934330000 63 62.933211000 64 63.929142000 65 64.929241000 66 65.926033000 67 66.927127000 68 67.924844000 69 68.926550000 70 69.925319000 71 70.927722000 72 71.926858000 73 72.929780000 74 73.929460000 75 74.932940000 76 75.933290000 77 76.936960000 78 77.938440000 79 78.942650000 80 79.944340000 81 80.950480000 82 81.954420000 83 82.961030000
-31 0 68.925573000 56 55.994910000 57 56.982930000 58 57.974250000 59 58.963370000 60 59.957060000 61 60.949450000 62 61.944175000 63 62.939294000 64 63.936838000 65 64.932734000 66 65.931589000 67 66.928201000 68 67.927980000 69 68.925573000 70 69.926022000 71 70.924701000 72 71.926366000 73 72.925174000 74 73.926946000 75 74.926500000 76 75.928827000 77 76.929154000 78 77.931608000 79 78.932890000 80 79.936520000 81 80.937750000 82 81.942990000 83 82.946980000 84 83.952650000 85 84.957000000 86 85.963120000
-32 0 73.921177000 58 57.991010000 59 58.981750000 60 59.970190000 61 60.963790000 62 61.954650000 63 62.949640000 64 63.941650000 65 64.939440000 66 65.933840000 67 66.932734000 68 67.928094000 69 68.927964000 70 69.924247000 71 70.924951000 72 71.922075000 73 72.923458000 74 73.921177000 75 74.922858000 76 75.921402000 77 76.923548000 78 77.922853000 79 78.925400000 80 79.925370000 81 80.928820000 82 81.929550000 83 82.934620000 84 83.937470000 85 84.943030000 86 85.946490000 87 86.952510000 88 87.956910000 89 88.963830000
-33 0 74.921596000 60 59.993130000 61 60.980620000 62 61.973200000 63 62.963690000 64 63.957570000 65 64.949560000 66 65.944710000 67 66.939190000 68 67.936770000 69 68.932270000 70 69.930920000 71 70.927112000 72 71.926752000 73 72.923825000 74 73.923928000 75 74.921596000 76 75.922394000 77 76.920647000 78 77.921827000 79 78.920948000 80 79.922534000 81 80.922132000 82 81.924500000 83 82.924980000 84 83.929060000 85 84.932020000 86 85.936500000 87 86.939900000 88 87.944940000 89 88.949390000 90 89.955500000 91 90.960430000 92 91.966800000
-34 0 79.916521000 65 64.964660000 66 65.955210000 67 66.950090000 68 67.941800000 69 68.939560000 70 69.933390000 71 70.932240000 72 71.927112000 73 72.926765000 74 73.922476000 75 74.922523000 76 75.919213000 77 76.919914000 78 77.917309000 79 78.918499000 80 79.916521000 81 80.917992000 82 81.916699000 83 82.919118000 84 83.918462000 85 84.922250000 86 85.924272000 87 86.928520000 88 87.931420000 89 88.936450000 90 89.939960000 91 90.945960000 92 91.949920000 93 92.956290000 94 93.960490000
-35 0 78.918337000 67 66.964790000 68 67.958520000 69 68.950110000 70 69.944790000 71 70.938740000 72 71.936640000 73 72.931690000 74 73.929891000 75 74.925776000 76 75.924541000 77 76.921379000 78 77.921146000 79 78.918337000 80 79.918529000 81 80.916290000 82 81.916804000 83 82.915180000 84 83.916479000 85 84.915608000 86 85.918798000 87 86.920711000 88 87.924070000 89 88.926390000 90 89.930630000 91 90.933970000 92 91.939260000 93 92.943050000 94 93.948680000 95 94.952870000 96 95.958530000 97 96.962800000
-36 0 83.911507000 69 68.965180000 70 69.955260000 71 70.949630000 72 71.942092000 73 72.939289000 74 73.933084000 75 74.930946000 76 75.925910000 77 76.924670000 78 77.920364000 79 78.920082000 80 79.916379000 81 80.916592000 82 81.913483000 83 82.914136000 84 83.911507000 85 84.912527000 86 85.910610000 87 86.913354000 88 87.914447000 89 88.917630000 90 89.919517000 91 90.923450000 92 91.926156000 93 92.931270000 94 93.934360000 95 94.939840000 96 95.943070000 97 96.948560000 98 97.951910000 99 98.957600000 100 99.961140000
-37 0 84.911789000 71 70.965320000 72 71.959080000 73 72.950560000 74 73.944265000 75 74.938570000 76 75.935072000 77 76.930408000 78 77.928141000 79 78.923989000 80 79.922519000 81 80.918996000 82 81.918208000 83 82.915110000 84 83.914385000 85 84.911789000 86 85.911167000 87 86.909180000 88 87.911315000 89 88.912278000 90 89.914802000 91 90.916537000 92 91.919729000 93 92.922042000 94 93.926405000 95 94.929303000 96 95.934270000 97 96.937350000 98 97.941790000 99 98.945380000 100 99.949870000 101 100.953200000 102 101.958870000
-38 0 87.905612000 73 72.965970000 74 73.956310000 75 74.949950000 76 75.941770000 77 76.937945000 78 77.932180000 79 78.929708000 80 79.924521000 81 80.923212000 82 81.918402000 83 82.917557000 84 83.913425000 85 84.912933000 86 85.909260000 87 86.908877000 88 87.905612000 89 88.907450000 90 89.907738000 91 90.910203000 92 91.911038000 93 92.914026000 94 93.915361000 95 94.919359000 96 95.921697000 97 96.926153000 98 97.928453000 99 98.933240000 100 99.935350000 101 100.940520000 102 101.943020000 103 102.948950000 104 103.952330000 105 104.958580000
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--- a/CADDSuite-1.6/data/OpenBabel/logp.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,169 +0,0 @@
-######################################################################
-# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,
-#                           U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-#                           2003,2004,2005
-#
-# Authors: Stephen Jelfs
-#          Joerg Kurt Wegner, me@cheminformatics.eu
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-######################################################################
-# LopP Atomic Contributions
-# ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci.,
-#   1999, 39, 868-873.
-# Table below is adapted from above ref.
-######################################################################
-;hydrogen
-[*]	0.1125
-[#6]	0.123
-[#1]	0.123
-[O][CX4]	-0.2677
-[O]c	-0.2677
-[O][#5]	-0.2677
-[O][#14]	-0.2677
-[O][#15]	-0.2677
-[O][#33]	-0.2677
-[O][#50]	-0.2677
-[#5]	-0.2677
-[#14]	-0.2677
-[#15]	-0.2677
-[#16]	-0.2677
-[#50]	-0.2677
-[#7]	0.2142
-[O][#7]	0.2142
-[O]C=[#6]	0.298
-[O]C=[#7]	0.298
-[O]C=O	0.298
-[O]C=S	0.298
-[O]O	0.298
-[O]S	0.298
-;heavy
-[*]	0
-[#6]	0.0813
-[CH4]	0.1441
-[CH3]C	0.1441
-[CH2](C)C	0.1441
-[CH](C)(C)C	0
-[C](C)(C)(C)C	0
-[CH3][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
-[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
-[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
-[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
-[C]=[A!#6]	-0.2783
-[CH2]=C	0.1551
-[CH1](=C)A	0.1551
-[CH0](=C)(A)A	0.1551
-[C](=C)=C	0.1551
-[CX2]#A	0.0017
-[CH3]c	0.0845
-[CH3][a!#6]	-0.1444
-[CH2X4]a	-0.0516
-[CHX4]a	0.1193
-[CH0X4]a	-0.0967
-[c][#5,#14,#15,#33,#34,#50,#80]	-0.5443
-[c][#9]	0
-[c][#17]	0.245
-[c][#35]	0.198
-[c][#53]	0
-[cH]	0.1581
-[c](:a)(:a):a	0.2955
-[c](:a)(:a)-a	0.2713
-[c](:a)(:a)-C	0.136
-[c](:a)(:a)-N	0.4619
-[c](:a)(:a)-O	0.5437
-[c](:a)(:a)-S	0.1893
-[c](:a)(:a)=C	-0.8186
-[c](:a)(:a)=N	-0.8186
-[c](:a)(:a)=O	-0.8186
-[C](=C)(a)A	0.264
-[C](=C)(c)a	0.264
-[CH](=C)a	0.264
-[C]=c	0.264
-[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53;!#1] 0.2148
-[#7]	-0.4806
-[NH2+0]A	-1.019
-[NH+0](A)A	-0.7096
-[NH2+0]a	-1.027
-[NH+0](A)a	-0.5188
-[NH+0](a)a	-0.5188
-[NH+0]=A	0.0839
-[NH+0]=a	0.0839
-[N+0](=A)A	0.1836
-[N+0](=A)a	0.1836
-[N+0](=a)A	0.1836
-[N+0](=a)a	0.1836
-[N+0](A)(A)A	-0.3187
-[N+0](a)(A)A	-0.4458
-[N+0](a)(a)A	-0.4458
-[N+0](a)(a)a	-0.4458
-[N+0]#A	0.01508
-[NH3+*]	-1.95
-[NH2+*]	-1.95
-[NH+*]	-1.95
-[n+0]	-0.3239
-[n+*]	-1.119
-[NH0+*](A)(A)(A)A	-0.3396
-[NH0+*](=A)(A)A	-0.3396
-[NH0+*](=A)(A)a	-0.3396
-[NH0+*](=[#6])=[#7]	-0.3396
-[N+*]#A	0.2887
-[N-*]	0.2887
-[N+*](=[N-*])=N	0.2887
-[#8]	-0.1188
-[o]	0.1552
-[OH]	-0.2893
-[OH2]	-0.2893
-[O](C)C	-0.0684
-[OH0](C)[A!#6]	-0.0684
-[OH0]([A!#6])[A!#6]	-0.0684
-[O]([A;!#1])a	-0.4195
-[O](a)a	-0.4195
-[O]=[#8]	0.0335
-[O]=[#7]	0.0335
-[OX1-*][#7]	0.0335
-[OX1-*][#16]	-0.3339
-[OX1-*][#15;#33;#43;#53]	-1.189
-[O]=c	0.1788
-[O]=[CH]C	-0.1526
-[O]=C(C)C	-0.1526
-[O]=[CH0](C)[A;!6]	-0.1526
-[O]=[CH]N	-0.1526
-[O]=[CH]O	-0.1526
-[O]=[CH2]	-0.1526
-[O]=[CX2]=O	-0.1526
-[O]=[CH]c	0.1129
-[O]=C(C)c	0.1129
-[O]=C(c)c	0.1129
-[O]=[CH0](c)[a!#6]	0.1129
-[O]=[CH0](c)[A!#6]	0.1129
-[O]=[CH0](C)[a!#6]	0.1129
-[O]=C([A!#6])[A!#6]	0.4833
-[O]=C([A!#6])[a!#6]	0.4833
-[O]=C([a!#6])[a!#6]	0.4833
-[O-1]C(=O)	-1.326
-[#9-0]	0.4202
-[#17-0]	0.6895
-[#35-0]	0.8456
-[#53-0]	0.8857
-[#9-*]	-2.996
-[#17-*]	-2.996
-[#35-*]	-2.996
-[#53-*]	-2.996
-[#53+*]	-2.996
-[#15]	0.8612
-[S-0]	0.6482
-[S-*]	-0.0024
-[S+*]	-0.0024
-[s]	0.6237
-[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn]	-0.3808
-[Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg]	-0.0025
--- a/CADDSuite-1.6/data/OpenBabel/mm2.prm	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,2028 +0,0 @@
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              MM2-1991
-
-bondunit                71.94
-bond-cubic              -2.0
-bond-quartic            1.25       !! keeps Ebond positive; not in "real" MM2
-angleunit               0.02191418
-angle-sextic            0.00000007
-strbndunit              2.51118
-mm2-strbnd
-opbendunit              0.02191418
-torsionunit             0.5
-vdwtype                 BUCKINGHAM
-radiusrule              ARITHMETIC
-radiustype              R-MIN
-radiussize              RADIUS
-epsilonrule             GEOMETRIC
-a-expterm               290000.0
-b-expterm               12.5
-c-expterm               2.25
-vdw-14-scale            1.0
-chg-14-scale            1.0
-dielectric              1.5
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-N. L. Allinger, "Conformational Analysis. 130. MM2. A Hydrocarbon
-Force Field Utilizing V1 and V2 Torsional Terms", J. Am. Chem. Soc.,
-99, 8127-8134 (1977)
-
-J. T. Sprague, J. C. Tai, Y. Yuh and N. L. Allinger, "The MMP2
-Calculational Method", J. Comput. Chem., 8, 581-603 (1987)
-
-N. L. Allinger, R. A. Kok and M. R. Imam, "Hydrogen Bonding in MM2",
-J. Comput. Chem., 9, 591-595 (1988)
-
-All parameters in this file are from the "MM2 (1991) Parameter Set",
-as provided by Prof. N. L. Allinger, University of Georgia
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom      1    C     "CSP3 ALKANE"             6     12.000     4
-atom      2    C     "CSP2 ALKENE"             6     12.000     3
-atom      3    C     "CSP2 CARBONYL"           6     12.000     3
-atom      4    C     "CSP ALKYNE, C=C=O"       6     12.000     2
-atom      5    H     "NONPOLAR HYDROGEN"       1      1.008     1
-atom      6    O     "-O- ALCOHOL, ETHER"      8     15.995     4
-atom      7    O     "=O CARBONYL"             8     15.995     1
-atom      8    N     "NSP3"                    7     14.003     4
-atom      9    N     "NSP2 AMIDE"              7     14.003     3
-atom     10    N     "NSP"                     7     14.003     1
-atom     11    F     "FLUORIDE"                9     18.998     1
-atom     12    Cl    "CHLORIDE"               17     34.969     1
-atom     13    Br    "BROMIDE"                35     78.918     1
-atom     14    I     "IODIDE"                 53    126.900     1
-atom     15    S     "-S- SULFIDE"            16     31.972     2
-atom     16    S+    ">S+ SULFONIUM"          16     31.972     2
-atom     17    S     ">S=O SULFOXIDE"         16     31.972     3
-atom     18    S     ">SO2 SULFONE"           16     31.972     4
-atom     19    Si    "SILANE"                 14     27.977     4
-atom     20    Lp    "LONE PAIR"               0      0.000     1
-atom     21    H     "-OH ALCOHOL"             1      1.008     1
-atom     22    C     "CYCLOPROPANE"            6     12.000     4
-atom     23    H     "NH AMINE"                1      1.008     1
-atom     24    H     "COOH CARBOXYL"           1      1.008     1
-atom     25    P     ">P- PHOSPHINE"          15     30.994     3
-atom     26    B     ">B- TRIGONAL"            5     11.009     3
-atom     27    B     ">B< TETRAHEDRAL"         5     11.009     4
-atom     28    H     "-H AMIDE, ENOL"          1      1.008     1
-atom     29    C*    "CARBON RADICAL"          6     12.000     3
-atom     30    C+    "CARBONIUM ION"           6     12.000     3
-atom     31    Ge    "GERMANIUM"              32     73.922     2
-atom     32    Sn    "TIN"                    50    117.902     2
-atom     33    Pb    "LEAD (IV)"              82    207.977     4
-atom     34    Se    "SELENIUM"               34     79.917     2
-atom     35    Te    "TELLURIUM"              52    129.907     2
-atom     36    D     "DEUTERIUM"               1      2.014     1
-atom     37    N     "-N= AZO,PYRIDINE"        7     14.003     3
-atom     38    C     "CSP2 CYCLOPROPENE"       6     12.000     3
-atom     39    N+    "NSP3 AMMONIUM"           7     14.003     4
-atom     40    N     "NSP2 PYRROLE"            7     14.003     3
-atom     41    O     "OSP2 FURAN"              8     15.995     3
-atom     42    S     "SSP2 THIOPHENE"         16     31.972     2
-atom     43    N     "-N=N-O AZOXY"            7     14.003     2
-atom     44    H     "-SH THIOL"               1      1.008     1
-atom     45    N     "AZIDE (CENTER-N)"        7     14.003     2
-atom     46    N     "NO2 NITRO"               7     14.003     3
-atom     47    O     "CARBOXYLATE"             8     15.995     1
-atom     48    H     "AMMONIUM"                1      1.008     1
-atom     49    O     "EPOXY"                   8     15.995     4
-atom     50    C     "BENZENE"                 6     12.000     3
-atom     51    He    "HELIUM"                  2      4.003     0
-atom     52    Ne    "NEON"                   10     20.179     0
-atom     53    Ar    "ARGON"                  18     39.948     0
-atom     54    Kr    "KRYPTON"                36     83.800     0
-atom     55    Xe    "XENON"                  54    131.300     0
-atom     59    Mg    "MAGNESIUM"              12     24.301     0
-atom     60    P     "PHOSPHORUS (V)"         15     30.994     4
-atom     61    Fe    "IRON (II)"              26     55.847     0
-atom     62    Fe    "IRON (III)"             26     55.847     0
-atom     63    Ni    "NICKEL (II)"            27     58.710     0
-atom     64    Ni    "NICKEL (III)"           27     58.710     0
-atom     65    Co    "COBALT (II)"            28     58.933     0
-atom     66    Co    "COBALT (III)"           28     58.933     0
-atom     69    O     "AMINE OXIDE"             8     15.995     1
-atom     70    O     "KETONIUM OXYGEN"         8     15.995     1
-atom     71    C     "KETONIUM CARBON"         6     12.000     2
-atom     72    N     "=N- IMINE, OXIME"        7     14.003     3
-atom     73    N+    "=N(+)- PYRIDINIUM"       7     14.003     3
-atom     74    N+    "=N(+)- IMMINIUM"         7     14.003     3
-atom     75    N     "N-OH OXIME"              7     14.003     3
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw           1               1.900      0.044
-vdw           2               1.940      0.044
-vdw           3               1.940      0.044
-vdw           4               1.940      0.044
-vdw           5               1.500      0.047      0.915
-vdw           6               1.740      0.050
-vdw           7               1.740      0.066
-vdw           8               1.820      0.055
-vdw           9               1.820      0.055
-vdw          10               1.820      0.055
-vdw          11               1.650      0.078
-vdw          12               2.030      0.240
-vdw          13               2.180      0.320
-vdw          14               2.320      0.424
-vdw          15               2.110      0.202
-vdw          16               2.110      0.202
-vdw          17               2.110      0.202
-vdw          18               2.110      0.202
-vdw          19               2.250      0.140
-vdw          20               1.200      0.016
-vdw          21               0.950      0.036
-vdw          22               1.900      0.044
-vdw          23               1.050      0.034
-vdw          24               0.900      0.015
-vdw          25               2.180      0.168
-vdw          26               1.980      0.034
-vdw          27               1.980      0.034
-vdw          28               0.900      0.015
-vdw          29               1.940      0.044
-vdw          30               1.940      0.044
-vdw          31               2.400      0.200
-vdw          32               2.550      0.270
-vdw          33               2.700      0.340
-vdw          34               2.250      0.276
-vdw          35               2.400      0.368
-vdw          36               1.497      0.047      0.915
-vdw          37               1.820      0.055
-vdw          38               1.940      0.044
-vdw          39               1.820      0.055
-vdw          40               1.820      0.055
-vdw          41               1.740      0.050
-vdw          42               2.110      0.202
-vdw          43               1.820      0.055
-vdw          44               0.000      0.000
-vdw          45               1.820      0.055
-vdw          46               1.820      0.055
-vdw          47               1.740      0.050
-vdw          48               0.900      0.015
-vdw          49               1.740      0.050
-vdw          50               1.940      0.044
-vdw          51               1.530      0.026
-vdw          52               1.600      0.090
-vdw          53               1.990      0.268
-vdw          54               2.150      0.358
-vdw          55               2.280      0.495
-vdw          59               2.200      0.015
-vdw          60               2.200      0.168
-vdw          61               2.200      0.020
-vdw          62               2.200      0.020
-vdw          63               2.200      0.020
-vdw          64               2.200      0.020
-vdw          65               2.200      0.020
-vdw          66               2.200      0.020
-vdw          69               1.820      0.059
-vdw          70               1.740      0.066
-vdw          71               1.940      0.056
-vdw          72               1.820      0.055
-vdw          73               1.820      0.055
-vdw          74               1.820      0.055
-vdw          75               1.820      0.055
-
-
-      #####################################
-      ##                                 ##
-      ##  Van der Waals Pair Parameters  ##
-      ##                                 ##
-      #####################################
-
-
-vdwpr         1    5          3.340      0.046
-vdwpr         1   36          3.337      0.046
-vdwpr         2   21          2.340      1.100
-vdwpr         2   23          2.340      0.400
-vdwpr         2   24          2.340      1.000
-vdwpr         2   28          2.340      1.000
-vdwpr         6   21          1.830      1.300
-vdwpr         6   23          1.830      0.600
-vdwpr         6   24          2.140      2.200
-vdwpr         6   28          2.140      2.400
-vdwpr         7   21          2.140      2.950
-vdwpr         7   23          2.140      0.400
-vdwpr         7   24          2.030      3.000
-vdwpr         7   28          2.030      3.000
-vdwpr         8   21          2.220      2.000
-vdwpr         8   23          2.220      0.400
-vdwpr         8   24          2.220      1.400
-vdwpr         8   28          2.220      1.000
-vdwpr        11   21          2.050      0.800
-vdwpr        11   23          2.050      0.200
-vdwpr        11   24          2.050      0.600
-vdwpr        11   28          2.050      0.400
-vdwpr        12   21          2.430      3.600
-vdwpr        12   23          2.430      0.200
-vdwpr        12   24          2.430      0.600
-vdwpr        12   28          2.430      0.400
-vdwpr        13   21          2.580      0.800
-vdwpr        13   23          2.580      0.200
-vdwpr        13   24          2.580      0.600
-vdwpr        13   28          2.580      0.400
-vdwpr        14   21          2.720      0.600
-vdwpr        14   23          2.720      0.400
-vdwpr        14   24          2.720      0.400
-vdwpr        14   28          2.720      0.200
-vdwpr        15   21          2.510      0.400
-vdwpr        15   23          2.510      0.200
-vdwpr        15   24          2.510      0.400
-vdwpr        15   28          2.510      0.200
-
-
-      ##################################
-      ##                              ##
-      ##  Bond Stretching Parameters  ##
-      ##                              ##
-      ##################################
-
-
-bond          1    1          4.400      1.523
-bond          1    2          4.400      1.497
-bond          1    3          4.400      1.509
-bond          1    4          5.200      1.470
-bond          1    5          4.600      1.113
-bond          1    6          5.360      1.402
-bond          1    8          5.100      1.438
-bond          1    9          3.520      1.437
-bond          1   11          5.100      1.392
-bond          1   12          3.230      1.795
-bond          1   13          2.300      1.949
-bond          1   14          2.200      2.149
-bond          1   15          3.213      1.815
-bond          1   16          3.213      1.816
-bond          1   17          3.213      1.805
-bond          1   18          3.213      1.784
-bond          1   19          2.970      1.880
-bond          1   22          4.400      1.502
-bond          1   25          2.910      1.856
-bond          1   29          4.400      1.497
-bond          1   31          2.700      1.950
-bond          1   32          2.124      2.147
-bond          1   33          1.900      2.242
-bond          1   34          2.680      1.948
-bond          1   35          2.700      2.140
-bond          1   36          4.600      1.108
-bond          1   37          3.950      1.470
-bond          1   38          4.400      1.497
-bond          1   39          5.100      1.499
-bond          1   41          5.360      1.414
-bond          1   43          3.950      1.488
-bond          1   46          7.000      1.498
-bond          1   50          4.400      1.497
-bond          1   70          3.000      1.480
-bond          1   71          4.400      1.509
-bond          1   72          3.950      1.470
-bond          2    2          9.600      1.337
-bond          2    3          9.600      1.351
-bond          2    4          9.900      1.313
-bond          2    5          4.600      1.101
-bond          2    6          6.000      1.355
-bond          2    8          6.320      1.377
-bond          2    9          5.000      1.410
-bond          2   11          5.400      1.320
-bond          2   12          3.400      1.719
-bond          2   13          2.500      1.881
-bond          2   14          2.480      2.075
-bond          2   19          3.500      1.865
-bond          2   22          4.400      1.467
-bond          2   25          2.910      1.828
-bond          2   37         11.090      1.260
-bond          2   38          9.600      1.336
-bond          2   40         11.090      1.266
-bond          2   41         10.000      1.225
-bond          2   42          6.471      1.459
-bond          2   46          5.050      1.463
-bond          2   72         11.090      1.260
-bond          3    3          9.600      1.415
-bond          3    5          4.600      1.113
-bond          3    6          5.050      1.338
-bond          3    7         10.800      1.208
-bond          3    9          6.400      1.385
-bond          3   22          4.400      1.447
-bond          3   36          4.600      1.130
-bond          3   72         11.090      1.280
-bond          4    4         15.600      1.212
-bond          4    5          5.900      1.090
-bond          4   10         17.730      1.158
-bond          5   15          3.800      1.345
-bond          5   16          3.800      1.346
-bond          5   17          3.800      1.346
-bond          5   18          3.800      1.346
-bond          5   19          2.720      1.489
-bond          5   22          4.600      1.086
-bond          5   25          3.330      1.437
-bond          5   29          4.600      1.101
-bond          5   31          2.570      1.530
-bond          5   32          2.229      1.696
-bond          5   33          1.894      1.775
-bond          5   34          3.170      1.472
-bond          5   35          2.850      1.670
-bond          5   38          4.600      1.072
-bond          5   71          4.600      1.113
-bond          6    6          3.950      1.428
-bond          6   19          5.500      1.626
-bond          6   20          4.600      0.600
-bond          6   21          4.600      0.942
-bond          6   24          7.200      0.972
-bond          6   25          2.900      1.615
-bond          6   28          7.200      0.972
-bond          7   17          5.000      1.480
-bond          7   18          8.412      1.450
-bond          7   43         10.800      1.268
-bond          7   46          7.500      1.220
-bond          8    8          5.600      1.381
-bond          8   20          6.100      0.600
-bond          8   23          6.100      1.020
-bond          9   18          6.100      1.660
-bond          9   28          5.900      1.022
-bond         15   15          3.100      2.024
-bond         19   19          1.850      2.332
-bond         19   22          3.500      1.860
-bond         20   37          6.100      0.600
-bond         20   41          4.600      0.600
-bond         20   72          6.100      0.600
-bond         22   22          4.400      1.474
-bond         22   38          4.400      1.488
-bond         22   46          4.350      1.477
-bond         23   37          5.240      1.022
-bond         23   40          6.100      1.050
-bond         23   72          5.240      1.022
-bond         28   41          7.200      0.972
-bond         33   33          0.980      2.891
-bond         37   37         10.720      1.248
-bond         37   40         11.000      1.230
-bond         37   43         10.720      1.257
-bond         38   38          9.600      1.303
-bond         39   48          6.100      1.045
-bond         50   50          8.065      1.392
-bond         70   71         10.000      1.236
-
-
-      ###########################################
-      ##                                       ##
-      ##  Bond Stretching Parameters (4-Ring)  ##
-      ##                                       ##
-      ###########################################
-
-
-bond4        22   22          4.400      1.528
-
-
-      ###########################################
-      ##                                       ##
-      ##  Bond Stretching Parameters (3-Ring)  ##
-      ##                                       ##
-      ###########################################
-
-
-bond3        22   22          4.400      1.503
-bond3        22   49          5.360      1.435
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle         1    1    1     0.450    109.470    109.510    109.500
-angle         1    1    2     0.450    109.470    109.510    109.500
-angle         1    1    3     0.450    107.800    109.900    110.000
-angle         1    1    4     0.450    109.470    112.400    109.000
-angle         1    1    5     0.360    109.390    109.410    110.000
-angle         1    1    6     0.700    107.500    107.700    107.400
-angle         1    1    8     0.570    109.470    108.800    109.500
-angle         1    1    9     0.500    109.280    110.780    109.280
-angle         1    1   11     0.650    109.500    107.500    109.500
-angle         1    1   12     0.560    108.200      0.000      0.000
-angle         1    1   13     0.630    108.200      0.000      0.000
-angle         1    1   14     0.490    108.900      0.000      0.000
-angle         1    1   15     0.550    109.000    107.000    106.500
-angle         1    1   16     0.420    107.800      0.000      0.000
-angle         1    1   17     0.420    106.000      0.000      0.000
-angle         1    1   18     0.420    102.000      0.000      0.000
-angle         1    1   19     0.400    109.000    110.900    112.700
-angle         1    1   22     0.450    112.400    112.400    112.400
-angle         1    1   25     0.480    111.500      0.000      0.000
-angle         1    1   29     0.450    110.000      0.000      0.000
-angle         1    1   31     0.640    110.500      0.000      0.000
-angle         1    1   32     0.560    110.200      0.000      0.000
-angle         1    1   33     0.300    110.200      0.000      0.000
-angle         1    1   34     0.500    108.200      0.000      0.000
-angle         1    1   35     0.450    108.200      0.000      0.000
-angle         1    1   36     0.360    109.390    109.410    110.000
-angle         1    1   37     0.380    110.740      0.000      0.000
-angle         1    1   39     0.570    103.500    102.700    103.900
-angle         1    1   41     0.700    107.500      0.000      0.000
-angle         1    1   43     0.380    104.640      0.000      0.000
-angle         1    1   46     0.600    106.000    106.800    106.800
-angle         1    1   50     0.450    109.470    109.510    109.500
-angle         1    1   70     0.700    104.000      0.000      0.000
-angle         1    1   71     0.450    107.800    109.900    110.000
-angle         2    1    2     0.450    109.470    109.510    109.500
-angle         2    1    3     0.470    109.470    110.510    110.200
-angle         2    1    4     0.470    109.470    110.510    110.200
-angle         2    1    5     0.360    109.390    109.410    110.000
-angle         2    1    6     0.700    109.500      0.000      0.000
-angle         2    1    8     1.045    110.740      0.000      0.000
-angle         2    1    9     0.500    109.800      0.000      0.000
-angle         2    1   11     0.650    109.000      0.000      0.000
-angle         2    1   12     0.560    109.500      0.000      0.000
-angle         2    1   15     0.420    107.800    107.800    109.500
-angle         2    1   16     0.420    107.800      0.000      0.000
-angle         2    1   19     0.500    109.500    110.500    113.000
-angle         2    1   22     0.450    112.400      0.000      0.000
-angle         2    1   36     0.360    109.390    109.410    110.000
-angle         2    1   37     0.380    110.510      0.000      0.000
-angle         2    1   39     1.045    110.740      0.000      0.000
-angle         2    1   43     0.380    110.510      0.000      0.000
-angle         3    1    3     0.470    109.470    110.510    110.200
-angle         3    1    5     0.370    107.900    108.800    109.470
-angle         3    1    6     0.700    109.500      0.000      0.000
-angle         3    1    8     1.045    110.740      0.000      0.000
-angle         3    1    9     0.820    109.800    111.100    109.800
-angle         3    1   11     0.650    109.200      0.000      0.000
-angle         3    1   12     0.560    109.800      0.000      0.000
-angle         3    1   13     0.630    109.100      0.000      0.000
-angle         3    1   14     0.490    108.900      0.000      0.000
-angle         3    1   15     0.420    107.800      0.000      0.000
-angle         3    1   16     0.420    107.800      0.000      0.000
-angle         3    1   36     0.370    108.800    108.800    109.470
-angle         4    1    4     0.470    109.470    110.510    110.200
-angle         4    1    5     0.360    109.390    109.410    110.000
-angle         5    1    5     0.320    109.400    109.000    109.470
-angle         5    1    6     0.540    106.700    106.700    106.700
-angle         5    1    8     0.500    108.800      0.000      0.000
-angle         5    1    9     0.420    109.000      0.000      0.000
-angle         5    1   11     0.490    110.500      0.000      0.000
-angle         5    1   12     0.530    106.900      0.000      0.000
-angle         5    1   13     0.440    106.500      0.000      0.000
-angle         5    1   14     0.540    106.400      0.000      0.000
-angle         5    1   15     0.360    112.000    112.000    109.300
-angle         5    1   16     0.300    108.200      0.000      0.000
-angle         5    1   17     0.384    108.600      0.000      0.000
-angle         5    1   18     0.384    108.600      0.000      0.000
-angle         5    1   19     0.320    108.600    110.800    107.000
-angle         5    1   22     0.360    109.410    109.410    109.410
-angle         5    1   25     0.360    111.000      0.000      0.000
-angle         5    1   29     0.360    110.000      0.000      0.000
-angle         5    1   31     0.449    110.400      0.000      0.000
-angle         5    1   32     0.350    112.000      0.000      0.000
-angle         5    1   33     0.100    109.500      0.000      0.000
-angle         5    1   34     0.330    110.500      0.000      0.000
-angle         5    1   35     0.300    110.500      0.000      0.000
-angle         5    1   36     0.320    109.400    109.000    109.470
-angle         5    1   37     0.480    107.500      0.000      0.000
-angle         5    1   39     0.500    108.800      0.000      0.000
-angle         5    1   41     0.540    106.700      0.000      0.000
-angle         5    1   43     0.480    107.500      0.000      0.000
-angle         5    1   46     0.480    109.000      0.000      0.000
-angle         5    1   50     0.360    109.390    109.410    110.000
-angle         5    1   70     0.350    102.800      0.000      0.000
-angle         5    1   71     0.370    107.900    108.800    109.500
-angle         5    1   72     0.480    107.500      0.000      0.000
-angle         6    1    6     0.460     99.900     97.000    102.200
-angle         6    1   12     0.560    108.500      0.000      0.000
-angle         6    1   71     0.700    103.000      0.000      0.000
-angle         8    1    8     1.045    110.740      0.000      0.000
-angle         8    1   39     1.045    110.740      0.000      0.000
-angle         9    1   15     0.580    107.000    108.000    114.800
-angle         9    1   36     0.420    109.000      0.000      0.000
-angle        11    1   11     1.070    107.100      0.000      0.000
-angle        11    1   12     1.075    110.400      0.000      0.000
-angle        11    1   13     1.024    109.400      0.000      0.000
-angle        12    1   12     1.080    111.700      0.000      0.000
-angle        12    1   13     1.030    110.700      0.000      0.000
-angle        13    1   13     0.980    109.700      0.000      0.000
-angle        15    1   15     0.420    116.200      0.000      0.000
-angle        19    1   19     0.400    115.500      0.000      0.000
-angle        22    1   22     0.450    112.000      0.000    105.000
-angle        22    1   37     0.380    110.200      0.000      0.000
-angle        22    1   43     0.380    110.200      0.000      0.000
-angle        36    1   36     0.320    109.400    109.000    109.470
-angle        36    1   50     0.360    109.390    109.410    110.000
-angle        50    1   50     0.450    109.470    109.510    109.500
-angle         1    2    1     0.450    117.200      0.000      0.000
-angle         1    2    2     0.550    121.400    122.000      0.000
-angle         1    2    3     0.380    121.000      0.000      0.000
-angle         1    2    4     0.470    122.000      0.000      0.000
-angle         1    2    5     0.360    118.200      0.000      0.000
-angle         1    2    6     0.500    120.000      0.000      0.000
-angle         1    2   19     0.400    120.000      0.000      0.000
-angle         1    2   37     0.550    115.100    125.300      0.000
-angle         2    2    2     0.430    120.000      0.000      0.000
-angle         2    2    3     0.600    114.600    117.600      0.000
-angle         2    2    5     0.360    120.000    120.500      0.000
-angle         2    2    6     0.700    124.300      0.000      0.000
-angle         2    2    8     0.616    123.000    124.000      0.000
-angle         2    2    9     0.500    118.000      0.000      0.000
-angle         2    2   11     0.650    121.000      0.000      0.000
-angle         2    2   12     0.550    118.800      0.000      0.000
-angle         2    2   13     0.450    118.100      0.000      0.000
-angle         2    2   14     0.410    118.800      0.000      0.000
-angle         2    2   19     0.400    122.500    120.500      0.000
-angle         2    2   22     0.550    121.000      0.000      0.000
-angle         2    2   25     0.380    120.000      0.000      0.000
-angle         2    2   37     0.430    120.000    123.500      0.000
-angle         2    2   40     0.430    120.000    119.000      0.000
-angle         2    2   41     0.600    120.000    118.100      0.000
-angle         2    2   42     0.380    119.000      0.000      0.000
-angle         2    2   46     0.600    113.500      0.000      0.000
-angle         2    2   72     0.430    120.000    123.500      0.000
-angle         3    2    5     0.240    120.000      0.000      0.000
-angle         4    2    5     0.360    121.100    121.600      0.000
-angle         5    2    5     0.320    119.000      0.000      0.000
-angle         5    2    6     0.540    116.400      0.000      0.000
-angle         5    2    8     0.540    119.000      0.000      0.000
-angle         5    2    9     0.300    109.000      0.000      0.000
-angle         5    2   11     0.450    120.000      0.000      0.000
-angle         5    2   12     0.450    112.600      0.000      0.000
-angle         5    2   13     0.460    112.100      0.000      0.000
-angle         5    2   14     0.450    112.600      0.000      0.000
-angle         5    2   19     0.240    118.400      0.000      0.000
-angle         5    2   22     0.360    118.200      0.000      0.000
-angle         5    2   37     0.360    116.500    120.500      0.000
-angle         5    2   38     0.360    120.000      0.000      0.000
-angle         5    2   40     0.400    113.500      0.000      0.000
-angle         5    2   41     0.450    108.000      0.000      0.000
-angle         5    2   42     0.400    120.000      0.000      0.000
-angle         5    2   46     0.260    119.000      0.000      0.000
-angle         5    2   72     0.360    116.500    120.500      0.000
-angle         9    2    9     0.400    120.000      0.000      0.000
-angle        12    2   41     0.500    105.000      0.000      0.000
-angle        13    2   41     0.500    104.000      0.000      0.000
-angle        14    2   41     0.500    107.000      0.000      0.000
-angle        19    2   19     0.400    120.000      0.000      0.000
-angle        37    2   37     0.400    120.000    127.000      0.000
-angle        37    2   40     0.400    126.000    126.000      0.000
-angle         1    3    1     0.400    116.600      0.000      0.000
-angle         1    3    2     0.400    115.000      0.000      0.000
-angle         1    3    3     0.600    114.000      0.000      0.000
-angle         1    3    5     0.370    116.400      0.000      0.000
-angle         1    3    6     0.650    107.100      0.000      0.000
-angle         1    3    7     0.460    122.500      0.000      0.000
-angle         1    3    9     0.660    116.500      0.000      0.000
-angle         1    3   72     0.550    116.800      0.000      0.000
-angle         2    3    2     0.600    112.000      0.000      0.000
-angle         2    3    3     0.480    120.000      0.000      0.000
-angle         2    3    5     0.400    113.500      0.000      0.000
-angle         2    3    6     0.700    124.300      0.000      0.000
-angle         2    3    7     0.460    123.000      0.000      0.000
-angle         2    3    9    99.000    120.000      0.000      0.000
-angle         2    3   72     0.690    120.400      0.000      0.000
-angle         3    3    5     0.400    112.000      0.000      0.000
-angle         3    3    7     0.430    119.000      0.000      0.000
-angle         3    3   36     0.400    112.500      0.000      0.000
-angle         5    3    5     0.360    118.200      0.000      0.000
-angle         5    3    6     0.650    105.900      0.000      0.000
-angle         5    3    7     0.370    120.300      0.000      0.000
-angle         5    3    9     0.300    109.000      0.000      0.000
-angle         5    3   72     0.660    119.500      0.000      0.000
-angle         6    3    7     0.800    122.000      0.000      0.000
-angle         7    3    9     0.670    124.300      0.000      0.000
-angle         7    3   22     0.460    122.500      0.000      0.000
-angle         7    3   36     0.370    120.000      0.000      0.000
-angle         9    3    9     0.500    120.000      0.000      0.000
-angle         1    4    4     0.200    180.000      0.000      0.000
-angle         1    4   10     0.325    180.000      0.000      0.000
-angle         2    4    2     0.400    180.000      0.000      0.000
-angle         2    4    4     0.470    180.000      0.000      0.000
-angle         4    4    5     0.360    180.000      0.000      0.000
-angle         1    6    1     0.770    106.800      0.000      0.000
-angle         1    6    2     0.770    110.800      0.000      0.000
-angle         1    6    3     0.600    109.900      0.000      0.000
-angle         1    6    6     0.635     98.700      0.000      0.000
-angle         1    6   19     0.400    114.600      0.000      0.000
-angle         1    6   20     0.350    105.160      0.000      0.000
-angle         1    6   21     0.350    106.900      0.000      0.000
-angle         1    6   25     0.770    116.000      0.000      0.000
-angle         2    6   20     0.350    103.260      0.000      0.000
-angle         2    6   25     0.800    118.000      0.000      0.000
-angle         2    6   28     0.350    108.000      0.000      0.000
-angle         3    6   20     0.350    105.160      0.000      0.000
-angle         3    6   24     0.300    106.100      0.000      0.000
-angle         6    6   20     0.350    103.260      0.000      0.000
-angle         6    6   21     0.511     98.440      0.000      0.000
-angle        19    6   19     0.150    145.700      0.000      0.000
-angle        19    6   20     0.350     97.500      0.000      0.000
-angle        20    6   20     0.240    131.000      0.000      0.000
-angle        20    6   21     0.240    101.010      0.000      0.000
-angle        20    6   24     0.240    101.000      0.000      0.000
-angle        20    6   25     0.350    105.000      0.000      0.000
-angle        20    6   28     0.240    101.100      0.000      0.000
-angle        21    6   21     0.400    104.500      0.000      0.000
-angle        21    6   21     0.630    105.000      0.000      0.000
-angle         1    8    1     0.630    107.700      0.000      0.000
-angle         1    8    2     0.698    107.000      0.000      0.000
-angle         1    8    8     0.740    105.500      0.000      0.000
-angle         1    8   20     0.500    109.200      0.000      0.000
-angle         1    8   23     0.500    109.470      0.000      0.000
-angle         2    8   20     0.350     87.000      0.000      0.000
-angle         2    8   23     0.527    109.500      0.000      0.000
-angle         8    8   20     0.350    109.000      0.000      0.000
-angle         8    8   23     0.430    103.200      0.000      0.000
-angle        20    8   20     0.587    106.820      0.000      0.000
-angle        20    8   23     0.500    108.000      0.000      0.000
-angle        23    8   23     0.500    104.500      0.000      0.000
-angle         1    9    1     0.760    126.000      0.000      0.000
-angle         1    9    2     0.630    119.900      0.000      0.000
-angle         1    9    3     0.760    119.900      0.000      0.000
-angle         1    9   18     0.300    110.000      0.000      0.000
-angle         1    9   28     0.440    124.000      0.000      0.000
-angle         2    9    2     0.400    107.000      0.000      0.000
-angle         2    9    3     0.600    115.000      0.000      0.000
-angle         2    9   28     0.500    110.000      0.000      0.000
-angle         3    9    3     0.500    125.000      0.000      0.000
-angle         3    9   28     0.420    119.000      0.000      0.000
-angle        18    9   28     0.300    122.000      0.000      0.000
-angle        28    9   28     0.320    123.000      0.000      0.000
-angle         1   15    1     0.720     96.300      0.000      0.000
-angle         1   15    5     0.480     96.000      0.000      0.000
-angle         1   15   15     1.168    102.900      0.000      0.000
-angle         5   15   15     0.400     91.200      0.000      0.000
-angle         1   16    1     0.500     94.300      0.000      0.000
-angle         1   16    5     0.400     94.000      0.000      0.000
-angle         1   17    1     0.720     93.000      0.000      0.000
-angle         1   17    7     0.597    106.000      0.000      0.000
-angle         1   18    1     0.720    102.000      0.000      0.000
-angle         1   18    7     0.597    107.700      0.000      0.000
-angle         1   18    9     0.800    103.000      0.000      0.000
-angle         5   18    7     0.560    101.500      0.000      0.000
-angle         5   18    9     0.600     98.000      0.000      0.000
-angle         7   18    7     0.900    116.600      0.000      0.000
-angle         7   18    9     1.700    108.000      0.000      0.000
-angle         1   19    1     0.480    110.800    110.400    108.500
-angle         1   19    2     0.400    110.200      0.000      0.000
-angle         1   19    5     0.460    109.300    107.000    110.200
-angle         1   19    6     0.350    108.500      0.000      0.000
-angle         1   19   19     0.750    110.000      0.000      0.000
-angle         2   19    2     0.600    109.500      0.000      0.000
-angle         2   19    5     0.240    109.500      0.000      0.000
-angle         2   19   19     0.400    110.200      0.000      0.000
-angle         5   19    5     0.380    104.500    108.700    109.500
-angle         5   19    6     0.350    109.500      0.000      0.000
-angle         5   19   19     0.378    111.000    111.000    111.000
-angle         5   19   22     0.460    110.200      0.000      0.000
-angle         6   19    6     0.450    113.500      0.000      0.000
-angle        19   19   19     0.350    111.300    110.800    110.000
-angle         1   22    1     0.450    120.000      0.000      0.000
-angle         1   22    5     0.360    123.500      0.000      0.000
-angle         1   22   22     0.600    118.200    118.200      0.000
-angle         1   22   49     0.560    115.000      0.000      0.000
-angle         2   22    2     0.450    120.000      0.000      0.000
-angle         2   22    5     0.360    123.500      0.000      0.000
-angle         2   22   22     0.600    118.200      0.000      0.000
-angle         2   22   49     0.560    115.000      0.000      0.000
-angle         3   22    5     0.360    123.500    123.500    123.500
-angle         5   22    5     0.320    120.600      0.000      0.000
-angle         5   22   19     0.240    123.500      0.000      0.000
-angle         5   22   22     0.360    124.500    119.700      0.000
-angle         5   22   38     0.360    124.500    119.700      0.000
-angle         5   22   46     0.050    114.000      0.000      0.000
-angle         5   22   49     0.430    113.000      0.000      0.000
-angle        19   22   22     0.530    117.500      0.000      0.000
-angle        22   22   22     0.350    119.140    120.700      0.000
-angle        22   22   46     0.700    117.000    117.000    117.000
-angle         1   25    1     0.576     96.000      0.000      0.000
-angle         1   25    2     0.480     92.500      0.000      0.000
-angle         1   25    5     0.480     95.000      0.000      0.000
-angle         2   25    2     0.480     93.200      0.000      0.000
-angle         5   25    5     0.438     93.400      0.000      0.000
-angle         6   25    6     0.450     99.500      0.000      0.000
-angle         1   29    1     0.450    120.000      0.000      0.000
-angle         1   29    5     0.360    120.000      0.000      0.000
-angle         5   29    5     0.320    120.000      0.000      0.000
-angle         1   31    1     0.490    110.000      0.000      0.000
-angle         1   31    5     0.352    109.500      0.000      0.000
-angle         5   31    5     0.216    109.000      0.000      0.000
-angle         1   32    1     0.320    107.000      0.000      0.000
-angle         1   32    5     0.227    110.500      0.000      0.000
-angle         5   32    5     0.132    109.500      0.000      0.000
-angle         1   33    1     0.100    109.500      0.000      0.000
-angle         1   33    5     0.100    109.500      0.000      0.000
-angle         1   33   33     0.100    109.500      0.000      0.000
-angle         5   33    5     0.100    109.500      0.000      0.000
-angle         1   34    1     0.500     94.800      0.000      0.000
-angle         1   34    5     0.430     94.500      0.000      0.000
-angle         1   35    1     0.590     95.050      0.000      0.000
-angle         1   35    5     0.390     94.600      0.000      0.000
-angle         1   37    2     0.550    108.000      0.000      0.000
-angle         1   37   20     0.350    120.000      0.000      0.000
-angle         1   37   37     0.690    106.500      0.000      0.000
-angle         1   37   43     0.570     99.100      0.000      0.000
-angle         2   37    2     0.430    115.000      0.000      0.000
-angle         2   37   20     0.500    122.500      0.000      0.000
-angle         2   37   23     0.500    110.000      0.000      0.000
-angle         2   37   37     0.400    107.500      0.000      0.000
-angle         2   37   40     0.430    115.000      0.000      0.000
-angle        20   37   23     0.500    127.500      0.000      0.000
-angle        20   37   37     0.350    120.000      0.000      0.000
-angle        20   37   40     0.500    122.500      0.000      0.000
-angle        20   37   43     0.350    120.000      0.000      0.000
-angle        23   37   37     0.400    103.500      0.000      0.000
-angle         1   38   22     0.450    117.200      0.000      0.000
-angle         2   38   22     0.550    137.000      0.000      0.000
-angle         5   38   22     0.360    146.000      0.000      0.000
-angle         5   38   38     0.360    146.000      0.000      0.000
-angle         1   39    1     0.630    108.600    111.200    115.400
-angle         1   39   48     0.500    109.470      0.000      0.000
-angle        48   39   48     0.500    104.500      0.000      0.000
-angle         2   40    2     0.430    124.000    124.000      0.000
-angle         2   40   23     0.360    118.000      0.000      0.000
-angle         2   40   37     0.430    124.000    124.000      0.000
-angle        23   40   37     0.360    113.000      0.000      0.000
-angle         1   41    2     0.770    113.600      0.000      0.000
-angle         1   41   20     0.350    124.200      0.000      0.000
-angle         2   41    2     0.870    113.950      0.000      0.000
-angle         2   41   20     0.350    122.200      0.000      0.000
-angle         2   41   28     0.360    109.000      0.000      0.000
-angle        20   41   28     0.360    128.800      0.000      0.000
-angle         2   42    2     0.680     98.500      0.000      0.000
-angle         1   43    7     0.570    120.400      0.000      0.000
-angle         1   43   37     0.380    114.000      0.000      0.000
-angle         7   43   37     0.380    125.000      0.000      0.000
-angle         1   46    7     0.594    115.830      0.000      0.000
-angle         2   46    7     0.800    115.000      0.000      0.000
-angle         7   46    7     0.600    128.600      0.000      0.000
-angle         7   46   22     0.594    111.000      0.000      0.000
-angle        20   49   20     0.240    131.000      0.000      0.000
-angle        20   49   22     0.350    103.000      0.000      0.000
-angle         1   50    1     0.450    117.200      0.000      0.000
-angle         1   50    5     0.360    118.200      0.000      0.000
-angle         1   50   50     0.550    121.400    122.000    120.000
-angle         5   50    5     0.320    119.000      0.000      0.000
-angle         5   50   50     0.360    120.000    120.500      0.000
-angle        50   50   50     0.430    120.000      0.000      0.000
-angle         1   70   71     0.800    116.000      0.000      0.000
-angle         1   71    1     0.400    116.600      0.000      0.000
-angle         1   71    5     0.370    116.400      0.000      0.000
-angle         1   71   70     0.520    113.000    116.500      0.000
-angle         5   71    5     0.440    122.400      0.000      0.000
-angle         5   71   70     0.360    111.000    117.000      0.000
-angle         1   72    3     0.550    111.000      0.000      0.000
-angle         1   72   20     0.350    120.000      0.000      0.000
-angle         2   72    3     0.570    115.000      0.000      0.000
-angle         2   72   20     0.500    122.500      0.000      0.000
-angle         3   72   20     0.550    112.500      0.000      0.000
-angle         3   72   23     0.550    110.000      0.000      0.000
-angle        20   72   23     0.500    127.500      0.000      0.000
-
-
-      #########################################
-      ##                                     ##
-      ##  Angle Bending Parameters (4-Ring)  ##
-      ##                                     ##
-      #########################################
-
-
-angle4        1    1    1     0.340    109.470      0.000    109.500
-angle4        1    1    1     0.290      0.000    109.510      0.000
-angle4        1    1    2     0.360    109.470    109.510    109.500
-angle4        1    1    3     0.340    107.800    109.900    111.000
-angle4        1    1    6     0.530    107.400      0.000      0.000
-angle4        1    1    8     0.320    108.800      0.000      0.000
-angle4        1    1    9     0.550    106.500      0.000      0.000
-angle4        1    1   15     0.500    106.500    106.500    105.800
-angle4        1    1   19     0.300     94.500      0.000     94.500
-angle4        1    1   22     0.340      0.000    112.300    112.300
-angle4        1    1   31     0.640     92.000      0.000      0.000
-angle4        1    1   37     0.350    110.740      0.000      0.000
-angle4        1    1   39     0.450    108.800      0.000      0.000
-angle4        1    1   43     0.350    110.740      0.000      0.000
-angle4        2    1    2     0.340    109.470    109.510    109.500
-angle4        1    2    1     0.220    117.200      0.000      0.000
-angle4        1    2    2     0.340    121.400    122.000    120.000
-angle4        2    2    2     0.340    120.000      0.000      0.000
-angle4        1    3    1     0.300    116.600      0.000      0.000
-angle4        1    3    6     0.480    106.500      0.000      0.000
-angle4        1    3    9     0.660    113.000      0.000      0.000
-angle4        1    3   11     0.490     88.000      0.000      0.000
-angle4       22    3   22     0.300    116.600      0.000      0.000
-angle4        1    6    1     0.580    106.800      0.000      0.000
-angle4        1    6    3     0.450    109.900      0.000      0.000
-angle4        1    8    1     0.470    107.700      0.000      0.000
-angle4        1    9    3     0.600    119.800      0.000      0.000
-angle4        1   15    1     0.650     96.500      0.000      0.000
-angle4        1   19    1     0.450     90.500      0.000     90.500
-angle4        1   22   22     0.340      0.000    119.300      0.000
-angle4        3   22   22     0.340    119.300    119.300    119.300
-angle4       22   22   22     0.450    112.500     98.000      0.000
-angle4        1   31    1     0.490     88.000      0.000      0.000
-angle4        1   37   37     0.620    106.500      0.000      0.000
-angle4        1   37   43     0.480     99.100      0.000      0.000
-angle4        1   39    1     0.380    107.700      0.000      0.000
-angle4        1   43   37     0.350    114.000      0.000      0.000
-
-
-      #########################################
-      ##                                     ##
-      ##  Angle Bending Parameters (3-Ring)  ##
-      ##                                     ##
-      #########################################
-
-
-angle3       22   22   22     0.450     55.800     60.000     60.000
-angle3       22   22   38     0.450     48.000      0.000      0.000
-angle3       22   22   49     0.560     59.300      0.000      0.000
-angle3       38   22   38     0.450     53.000      0.000      0.000
-angle3       22   38   22     0.400     67.000      0.000      0.000
-angle3       22   38   38     0.550     80.000      0.000      0.000
-angle3       22   49   22     0.620     61.400      0.000      0.000
-
-
-      ###############################
-      ##                           ##
-      ##  Stretch-Bend Parameters  ##
-      ##                           ##
-      ###############################
-
-
-strbnd        1       0.120     0.090     0.000
-strbnd        2       0.120     0.090     0.000
-strbnd        3       0.120     0.090     0.000
-strbnd        4       0.120     0.090     0.000
-strbnd        6       0.120     0.090     0.000
-strbnd        8       0.120     0.090     0.000
-strbnd        9       0.120     0.090     0.000
-strbnd       15       0.250    -0.400     0.000
-strbnd       16       0.250    -0.400     0.000
-strbnd       17       0.250    -0.400     0.000
-strbnd       18       0.250    -0.400     0.000
-strbnd       19       0.200     0.060     0.000
-strbnd       22       0.120     0.090     0.000
-strbnd       25       0.200     0.060     0.000
-strbnd       26       0.120     0.090     0.000
-strbnd       27       0.120     0.090     0.000
-strbnd       29       0.120     0.090     0.000
-strbnd       30       0.120     0.090     0.000
-strbnd       34       0.450     0.000     0.000
-strbnd       37       0.120     0.090     0.000
-strbnd       38       0.120     0.090     0.000
-strbnd       39       0.120     0.090     0.000
-strbnd       40       0.120     0.090     0.000
-strbnd       41       0.120     0.090     0.000
-strbnd       42       0.250    -0.400     0.000
-strbnd       43       0.120     0.090     0.000
-strbnd       45       0.120     0.090     0.000
-strbnd       46       0.120     0.090     0.000
-strbnd       49       0.120     0.090     0.000
-strbnd       50       0.120     0.090     0.000
-strbnd       60       0.200     0.060     0.000
-strbnd       71       0.120     0.090     0.000
-strbnd       72       0.120     0.090     0.000
-
-
-      ####################################
-      ##                                ##
-      ##  Out-of-Plane Bend Parameters  ##
-      ##                                ##
-      ####################################
-
-
-opbend        2    1          0.050
-opbend        2    2          0.050
-opbend        2    3          0.050
-opbend        2    4          0.050
-opbend        2    5          0.050
-opbend        2    6          0.050
-opbend        2    7          0.050
-opbend        2    8          0.050
-opbend        2    9          0.050
-opbend        2   11          0.050
-opbend        2   12          0.050
-opbend        2   13          0.050
-opbend        2   14          0.050
-opbend        2   19          0.050
-opbend        2   22          0.050
-opbend        2   25          0.500
-opbend        2   37          0.050
-opbend        2   38          0.050
-opbend        2   40          0.050
-opbend        2   41          0.050
-opbend        2   42          0.050
-opbend        2   46          0.200
-opbend        2   72          0.050
-opbend        3    1          0.800
-opbend        3    2          0.800
-opbend        3    3          0.900
-opbend        3    4          0.800
-opbend        3    5          0.800
-opbend        3    6          0.800
-opbend        3    7          0.800
-opbend        3    8          0.800
-opbend        3    9          0.800
-opbend        3   22          0.800
-opbend        3   36          0.800
-opbend        3   72          0.050
-opbend        9    1          0.050
-opbend        9    2          0.050
-opbend        9    3          0.050
-opbend        9    4          0.050
-opbend        9    6          0.050
-opbend        9    7          0.050
-opbend        9    8          0.050
-opbend        9    9          0.050
-opbend        9   18          0.050
-opbend        9   28          0.010
-opbend       29    1          0.150
-opbend       29    5          0.150
-opbend       30    1          0.050
-opbend       30    5          0.050
-opbend       37    1          0.050
-opbend       37    1          0.050
-opbend       37    2          0.050
-opbend       37   20          0.050
-opbend       37   20          0.050
-opbend       37   23          0.050
-opbend       37   23          0.050
-opbend       37   37          0.050
-opbend       37   37          0.050
-opbend       37   40          0.050
-opbend       37   43          0.050
-opbend       38    2          0.050
-opbend       38    5          0.050
-opbend       38   22          0.050
-opbend       38   38          0.050
-opbend       40    2          0.050
-opbend       40   23          0.050
-opbend       40   37          0.050
-opbend       41    1          0.050
-opbend       41    2          0.050
-opbend       41   20          0.050
-opbend       41   28          0.050
-opbend       43    1          0.050
-opbend       43    7          0.050
-opbend       43   37          0.050
-opbend       46    1          0.200
-opbend       46    2          0.200
-opbend       46    7          0.200
-opbend       46   22          0.200
-opbend       50    1          0.050
-opbend       50    5          0.050
-opbend       50   50          0.050
-opbend       71    1          0.800
-opbend       71    5          0.800
-opbend       71   70          1.569
-opbend       72    1          0.050
-opbend       72    2          0.050
-opbend       72    3          0.050
-opbend       72   20          0.050
-opbend       72   23          0.050
-
-
-      ############################
-      ##                        ##
-      ##  Torsional Parameters  ##
-      ##                        ##
-      ############################
-
-
-torsion      1    1    1    1      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      1    1    1    2      0.170 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      1    1    1    3      0.050 0.0 1    0.370 180.0 2    0.000 0.0 3
-torsion      1    1    1    4      0.200 0.0 1   -0.260 180.0 2    0.093 0.0 3
-torsion      1    1    1    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      1    1    1    6      0.100 0.0 1    0.100 180.0 2    0.180 0.0 3
-torsion      1    1    1    8      0.100 0.0 1    0.400 180.0 2    0.500 0.0 3
-torsion      1    1    1    9      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      1    1    1   11      0.000 0.0 1   -0.086 180.0 2    0.930 0.0 3
-torsion      1    1    1   12      0.000 0.0 1   -0.250 180.0 2    0.550 0.0 3
-torsion      1    1    1   13      0.000 0.0 1   -0.410 180.0 2    1.060 0.0 3
-torsion      1    1    1   14      0.000 0.0 1   -0.500 180.0 2    0.267 0.0 3
-torsion      1    1    1   15      0.140 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1    1   16      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      1    1    1   17      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1    1   18      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      1    1    1   19      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      1    1    1   22      0.200 0.0 1   -0.200 180.0 2    0.600 0.0 3
-torsion      1    1    1   25      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      1    1    1   29      0.170 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      1    1    1   31      0.000 0.0 1    0.000 180.0 2   -0.065 0.0 3
-torsion      1    1    1   32     -0.083 0.0 1   -0.083 180.0 2    0.050 0.0 3
-torsion      1    1    1   33      0.000 0.0 1   -0.008 180.0 2    0.110 0.0 3
-torsion      1    1    1   34      0.140 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      1    1    1   35      0.000 0.0 1    0.200 180.0 2    0.400 0.0 3
-torsion      1    1    1   36      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      1    1    1   37      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      1    1    1   39      0.100 0.0 1    0.400 180.0 2    0.500 0.0 3
-torsion      1    1    1   43      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      1    1    1   46      0.000 0.0 1    0.000 180.0 2    0.800 0.0 3
-torsion      1    1    1   50      0.170 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      1    1    1   70      0.129 0.0 1   -0.650 180.0 2    0.817 0.0 3
-torsion      1    1    1   71      0.050 0.0 1    0.370 180.0 2    0.000 0.0 3
-torsion      2    1    1    2      2.100 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      2    1    1    3      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      2    1    1    4      0.000 0.0 1    0.000 180.0 2    0.093 0.0 3
-torsion      2    1    1    5      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      2    1    1    6      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      2    1    1    8      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      2    1    1    9      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1    1   15      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      2    1    1   16      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      2    1    1   19      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      2    1    1   36      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      2    1    1   39      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      3    1    1    3      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      3    1    1    5      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      3    1    1    6      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      3    1    1    8      0.000 0.0 1    0.400 180.0 2    0.500 0.0 3
-torsion      3    1    1    9      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      3    1    1   11     -1.000 0.0 1    0.000 180.0 2    0.200 0.0 3
-torsion      3    1    1   12     -0.585 0.0 1    0.000 180.0 2    0.200 0.0 3
-torsion      3    1    1   13     -0.465 0.0 1    0.000 180.0 2    0.200 0.0 3
-torsion      3    1    1   15      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      3    1    1   16      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      3    1    1   25      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      3    1    1   36      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      3    1    1   39      0.000 0.0 1    0.400 180.0 2    0.500 0.0 3
-torsion      4    1    1    4      1.000 0.0 1    0.000 180.0 2    0.093 0.0 3
-torsion      4    1    1    5      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      4    1    1    6      0.000 0.0 1   -0.400 180.0 2    0.180 0.0 3
-torsion      5    1    1    5      0.000 0.0 1    0.000 180.0 2    0.237 0.0 3
-torsion      5    1    1    6      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      5    1    1    8     -0.150 0.0 1    0.000 180.0 2    0.150 0.0 3
-torsion      5    1    1    9      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      5    1    1   11      0.000 0.0 1    0.000 180.0 2    0.351 0.0 3
-torsion      5    1    1   12      0.000 0.0 1    0.000 180.0 2    0.406 0.0 3
-torsion      5    1    1   13      0.000 0.0 1    0.000 180.0 2    0.385 0.0 3
-torsion      5    1    1   14      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      5    1    1   15      0.000 0.0 1    0.000 180.0 2    0.330 0.0 3
-torsion      5    1    1   16      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      5    1    1   17      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
-torsion      5    1    1   18      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
-torsion      5    1    1   19      0.000 0.0 1    0.000 180.0 2    0.105 0.0 3
-torsion      5    1    1   22      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      5    1    1   25      0.000 0.0 1    0.000 180.0 2    0.330 0.0 3
-torsion      5    1    1   29      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      5    1    1   31      0.000 0.0 1    0.000 180.0 2   -0.065 0.0 3
-torsion      5    1    1   32      0.000 0.0 1    0.000 180.0 2   -0.155 0.0 3
-torsion      5    1    1   33      0.000 0.0 1    0.000 180.0 2    0.040 0.0 3
-torsion      5    1    1   34      0.000 0.0 1    0.000 180.0 2    0.280 0.0 3
-torsion      5    1    1   35      0.000 0.0 1    0.000 180.0 2    0.540 0.0 3
-torsion      5    1    1   36      0.000 0.0 1    0.000 180.0 2    0.237 0.0 3
-torsion      5    1    1   37      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      5    1    1   39     -0.150 0.0 1    0.000 180.0 2    0.150 0.0 3
-torsion      5    1    1   41      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      5    1    1   43      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      5    1    1   46      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
-torsion      5    1    1   50      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      5    1    1   70      0.004 0.0 1    0.000 180.0 2    0.427 0.0 3
-torsion      5    1    1   71      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
-torsion      6    1    1    6      0.000 0.0 1   -0.600 180.0 2    0.300 0.0 3
-torsion      6    1    1    8      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      6    1    1    9      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      6    1    1   11      0.000 0.0 1   -1.400 180.0 2    0.180 0.0 3
-torsion      6    1    1   12      0.000 0.0 1   -1.400 180.0 2    0.180 0.0 3
-torsion      6    1    1   13      0.000 0.0 1   -1.400 180.0 2    0.180 0.0 3
-torsion      6    1    1   14      0.000 0.0 1   -1.400 180.0 2    0.180 0.0 3
-torsion      6    1    1   15     -0.800 0.0 1    0.900 180.0 2   -0.300 0.0 3
-torsion      6    1    1   17     -0.800 0.0 1    0.900 180.0 2   -0.300 0.0 3
-torsion      6    1    1   18     -0.800 0.0 1    0.000 180.0 2   -0.300 0.0 3
-torsion      6    1    1   39      0.000 0.0 1   -0.600 180.0 2    0.300 0.0 3
-torsion      6    1    1   70     -5.500 0.0 1   -2.500 180.0 2    2.000 0.0 3
-torsion      6    1    1   71     -7.225 0.0 1    0.000 180.0 2    0.740 0.0 3
-torsion      8    1    1    8     -0.400 0.0 1   -1.100 180.0 2    1.200 0.0 3
-torsion      8    1    1    9      1.170 0.0 1   -1.263 180.0 2    2.064 0.0 3
-torsion      9    1    1    9      0.000 0.0 1    0.000 180.0 2   -0.500 0.0 3
-torsion      9    1    1   15     -1.000 0.0 1   -0.300 180.0 2    0.400 0.0 3
-torsion      9    1    1   15      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     11    1    1   11     -0.100 0.0 1   -2.000 180.0 2    0.200 0.0 3
-torsion     11    1    1   12      0.000 0.0 1    0.000 180.0 2    0.253 0.0 3
-torsion     11    1    1   13      0.000 0.0 1    0.000 180.0 2    0.253 0.0 3
-torsion     12    1    1   12     -0.240 0.0 1    0.620 180.0 2    0.540 0.0 3
-torsion     12    1    1   13      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion     13    1    1   13      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     15    1    1   15     -0.800 0.0 1    0.900 180.0 2   -0.300 0.0 3
-torsion     15    1    1   17      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     17    1    1   17      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
-torsion     19    1    1   19      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion     22    1    1   22      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion     29    1    1   29      2.100 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion     36    1    1   36      0.000 0.0 1    0.000 180.0 2    0.237 0.0 3
-torsion     41    1    1   41      0.000 0.0 1   -0.600 180.0 2    0.300 0.0 3
-torsion      1    1    2    1      0.400 0.0 1    0.030 180.0 2    0.500 0.0 3
-torsion      1    1    2    2     -0.440 0.0 1    0.240 180.0 2    0.060 0.0 3
-torsion      1    1    2    3      0.000 0.0 1    0.000 180.0 2    0.457 0.0 3
-torsion      1    1    2    4     -0.440 0.0 1    0.240 180.0 2    0.060 0.0 3
-torsion      1    1    2    5      0.000 0.0 1    0.000 180.0 2    0.010 0.0 3
-torsion      1    1    2    6      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1    2   19      0.000 0.0 1    0.000 180.0 2    0.350 0.0 3
-torsion      2    1    2    1      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
-torsion      2    1    2    2      0.100 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      2    1    2    5      0.000 0.0 1    0.000 180.0 2    0.600 0.0 3
-torsion      2    1    2    6      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      3    1    2    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      3    1    2    2      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      3    1    2    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      4    1    2    1      0.000 0.0 1    0.000 180.0 2    0.780 0.0 3
-torsion      4    1    2    2      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      4    1    2    5      0.000 0.0 1    0.000 180.0 2    0.780 0.0 3
-torsion      5    1    2    1      0.000 0.0 1    0.000 180.0 2    0.540 0.0 3
-torsion      5    1    2    2      0.000 0.0 1    0.000 180.0 2   -0.240 0.0 3
-torsion      5    1    2    3      0.000 0.0 1    0.000 180.0 2    0.200 0.0 3
-torsion      5    1    2    4      0.000 0.0 1    0.000 180.0 2   -0.240 0.0 3
-torsion      5    1    2    5      0.000 0.0 1    0.000 180.0 2    0.520 0.0 3
-torsion      5    1    2    6      0.000 0.0 1    0.000 180.0 2    0.540 0.0 3
-torsion      5    1    2   37      0.000 0.0 1    0.000 180.0 2   -0.240 0.0 3
-torsion      6    1    2    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      6    1    2    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      6    1    2    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      8    1    2    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      8    1    2    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      8    1    2    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     11    1    2    2      1.243 0.0 1    1.445 180.0 2   -1.243 0.0 3
-torsion     11    1    2    5      0.848 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     12    1    2    2      0.500 0.0 1    0.300 180.0 2   -0.500 0.0 3
-torsion     12    1    2    5      1.500 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     15    1    2    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     15    1    2    2      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion     15    1    2    5      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion     16    1    2    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     16    1    2    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     16    1    2    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     19    1    2    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     19    1    2    5      0.000 0.0 1    0.000 180.0 2    0.717 0.0 3
-torsion     22    1    2    1      0.400 0.0 1    0.030 180.0 2    0.500 0.0 3
-torsion     22    1    2    2     -0.440 0.0 1    0.240 180.0 2    0.060 0.0 3
-torsion     22    1    2    5      0.000 0.0 1    0.000 180.0 2    0.010 0.0 3
-torsion     36    1    2    2      0.000 0.0 1    0.000 180.0 2   -0.240 0.0 3
-torsion     37    1    2    2     -0.440 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion     37    1    2    5      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion     39    1    2    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     43    1    2    2     -0.440 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion     43    1    2    5      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      1    1    3    1      1.200 0.0 1    0.200 180.0 2    0.150 0.0 3
-torsion      1    1    3    2      0.000 0.0 1    0.000 180.0 2   -0.110 0.0 3
-torsion      1    1    3    5      0.730 0.0 1    0.270 180.0 2    0.680 0.0 3
-torsion      1    1    3    6      0.400 0.0 1   -0.300 180.0 2   -0.070 0.0 3
-torsion      1    1    3    7     -0.130 0.0 1    0.904 180.0 2    0.050 0.0 3
-torsion      1    1    3    9      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      1    1    3   72     -0.080 0.0 1    0.250 180.0 2   -0.700 0.0 3
-torsion      2    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1    3    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1    3    6      0.000 0.0 1    0.000 180.0 2   -0.417 0.0 3
-torsion      2    1    3    7      0.000 0.0 1    0.000 180.0 2   -0.350 0.0 3
-torsion      2    1    3    9      3.410 0.0 1    0.663 180.0 2   -0.150 0.0 3
-torsion      3    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      3    1    3    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      3    1    3    7      0.000 0.0 1    0.000 180.0 2   -0.350 0.0 3
-torsion      3    1    3    9      3.299 0.0 1   -1.450 180.0 2   -2.300 0.0 3
-torsion      5    1    3    1      0.000 0.0 1    0.000 180.0 2    0.130 0.0 3
-torsion      5    1    3    2      0.000 0.0 1    0.000 180.0 2   -0.244 0.0 3
-torsion      5    1    3    3      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      5    1    3    5      0.180 0.0 1    0.000 180.0 2    0.275 0.0 3
-torsion      5    1    3    6      0.000 0.0 1    0.000 180.0 2   -0.016 0.0 3
-torsion      5    1    3    7     -0.167 0.0 1    0.000 180.0 2   -0.100 0.0 3
-torsion      5    1    3    9      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      5    1    3   72      0.000 0.0 1    0.000 180.0 2    0.002 0.0 3
-torsion      6    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      6    1    3    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      6    1    3    6      3.550 0.0 1   -0.020 180.0 2    2.090 0.0 3
-torsion      6    1    3    7     -0.420 0.0 1    2.330 180.0 2    0.640 0.0 3
-torsion      8    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      8    1    3    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      8    1    3    7      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      8    1    3    9      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      9    1    3    6      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      9    1    3    7      1.400 0.0 1    1.000 180.0 2    0.000 0.0 3
-torsion      9    1    3    9     -1.300 0.0 1    1.000 180.0 2    0.000 0.0 3
-torsion     11    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     11    1    3    7      0.000 0.0 1    4.000 180.0 2    0.000 0.0 3
-torsion     12    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     12    1    3    7      0.000 0.0 1    2.600 180.0 2    0.000 0.0 3
-torsion     13    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     13    1    3    7      0.000 0.0 1    0.780 180.0 2    0.000 0.0 3
-torsion     14    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     14    1    3    7      0.000 0.0 1    0.000 180.0 2   -0.017 0.0 3
-torsion     15    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     15    1    3    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     15    1    3    7      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     16    1    3    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     16    1    3    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     16    1    3    7      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     36    1    3    1      0.000 0.0 1    0.000 180.0 2    0.130 0.0 3
-torsion     36    1    3    3      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion     36    1    3    7     -0.167 0.0 1    0.000 180.0 2   -0.100 0.0 3
-torsion      1    1    4    4      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      5    1    4    4      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      1    1    6    1      0.400 0.0 1    0.520 180.0 2    0.467 0.0 3
-torsion      1    1    6    2      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      1    1    6    3     -2.030 0.0 1    1.210 180.0 2   -0.670 0.0 3
-torsion      1    1    6    6      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      1    1    6   19      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      1    1    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1    6   21      0.800 0.0 1    0.000 180.0 2    0.090 0.0 3
-torsion      1    1    6   25     -0.200 0.0 1    4.600 180.0 2    0.450 0.0 3
-torsion      2    1    6    1      0.000 0.0 1    0.000 180.0 2    0.403 0.0 3
-torsion      2    1    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1    6   21      0.000 0.0 1    0.000 180.0 2    0.090 0.0 3
-torsion      3    1    6    1      0.000 0.0 1    0.000 180.0 2    0.403 0.0 3
-torsion      3    1    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      3    1    6   21      0.000 0.0 1    0.000 180.0 2    0.090 0.0 3
-torsion      5    1    6    1      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion      5    1    6    2      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion      5    1    6    3      0.000 0.0 1    0.000 180.0 2   -0.132 0.0 3
-torsion      5    1    6    6      0.000 0.0 1    0.000 180.0 2    0.465 0.0 3
-torsion      5    1    6   19      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      5    1    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    1    6   21      0.000 0.0 1    0.000 180.0 2    0.200 0.0 3
-torsion      5    1    6   25      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion      6    1    6    1     -0.170 0.0 1   -1.200 180.0 2    0.000 0.0 3
-torsion      6    1    6    6      0.000 0.0 1    0.000 180.0 2    0.403 0.0 3
-torsion      6    1    6   20      0.000 0.0 1    0.500 180.0 2   -0.200 0.0 3
-torsion      6    1    6   21      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     12    1    6    1      0.500 0.0 1   -0.420 180.0 2    0.000 0.0 3
-torsion     12    1    6   20      0.000 0.0 1    1.500 180.0 2    0.000 0.0 3
-torsion     71    1    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     71    1    6   21      0.000 0.0 1    0.000 180.0 2    0.090 0.0 3
-torsion      1    1    8    1     -0.200 0.0 1    0.730 180.0 2    0.800 0.0 3
-torsion      1    1    8    8     -0.200 0.0 1    0.730 180.0 2    0.800 0.0 3
-torsion      1    1    8   20      0.200 0.0 1   -0.220 180.0 2    0.100 0.0 3
-torsion      1    1    8   23      0.000 0.0 1    0.120 180.0 2    0.100 0.0 3
-torsion      2    1    8    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1    8    8      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1    8   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1    8   23      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      3    1    8    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      3    1    8   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      3    1    8   23      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    1    8    1      0.000 0.0 1    0.000 180.0 2    0.520 0.0 3
-torsion      5    1    8    2      0.000 0.0 1    0.000 180.0 2    0.450 0.0 3
-torsion      5    1    8    8      0.000 0.0 1    0.000 180.0 2    0.520 0.0 3
-torsion      5    1    8   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    1    8   23      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
-torsion      8    1    8    1      0.000 0.0 1    0.000 180.0 2    0.350 0.0 3
-torsion      8    1    8    8      0.000 0.0 1    0.000 180.0 2    0.350 0.0 3
-torsion      8    1    8   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      8    1    8   23      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     39    1    8    1      0.000 0.0 1    0.000 180.0 2    0.350 0.0 3
-torsion     39    1    8   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1    9    1      0.000 0.0 1    0.000 180.0 2    0.910 0.0 3
-torsion      1    1    9    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1    9    3      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1    9   28      0.000 0.0 1    0.000 180.0 2    0.910 0.0 3
-torsion      3    1    9    1      0.000 0.0 1    0.000 180.0 2    0.457 0.0 3
-torsion      3    1    9    3     -0.200 0.0 1   -1.500 180.0 2    0.200 0.0 3
-torsion      3    1    9   28      0.000 0.0 1    0.000 180.0 2    0.001 0.0 3
-torsion      5    1    9    1      0.000 0.0 1    0.000 180.0 2   -0.200 0.0 3
-torsion      5    1    9    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    1    9    2      0.000 0.0 1    0.000 180.0 2    0.650 0.0 3
-torsion      5    1    9    3      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    1    9   18      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
-torsion      5    1    9   28      0.000 0.0 1    0.000 180.0 2    0.160 0.0 3
-torsion     15    1    9    1      1.200 0.0 1    0.300 180.0 2    1.634 0.0 3
-torsion     15    1    9    3     -2.700 0.0 1   -3.400 180.0 2   -1.200 0.0 3
-torsion     36    1    9    3      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     36    1    9   28      0.000 0.0 1    0.000 180.0 2    0.160 0.0 3
-torsion      1    1   15    1     -0.620 0.0 1    0.300 180.0 2    0.250 0.0 3
-torsion      1    1   15    5      0.000 0.0 1   -0.350 180.0 2    0.367 0.0 3
-torsion      1    1   15   15      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      2    1   15    1      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      2    1   15    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      2    1   15   15      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      3    1   15    1      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      3    1   15    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      5    1   15    1      0.000 0.0 1    0.000 180.0 2    0.540 0.0 3
-torsion      5    1   15    5      0.000 0.0 1    0.000 180.0 2    0.320 0.0 3
-torsion      5    1   15   15      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      9    1   15    1      0.734 0.0 1    0.153 180.0 2    0.601 0.0 3
-torsion     15    1   15    1      0.000 0.0 1   -0.900 180.0 2    0.300 0.0 3
-torsion     15    1   15   15      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion     17    1   15    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1   16    1      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      1    1   16    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      2    1   16    1      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      2    1   16    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      3    1   16    1      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      3    1   16    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      5    1   16    1      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
-torsion      5    1   16    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      1    1   17    1      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      1    1   17    7     -0.235 0.0 1   -0.150 180.0 2    0.175 0.0 3
-torsion      5    1   17    1      0.000 0.0 1    0.000 180.0 2    0.550 0.0 3
-torsion      5    1   17    7      0.000 0.0 1    0.000 180.0 2    0.175 0.0 3
-torsion     15    1   17    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     15    1   17    7      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     17    1   17    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     17    1   17    7      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1   18    1      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      1    1   18    7     -0.235 0.0 1   -0.150 180.0 2    0.175 0.0 3
-torsion      5    1   18    1      0.000 0.0 1    0.000 180.0 2    0.550 0.0 3
-torsion      5    1   18    7      0.000 0.0 1    0.000 180.0 2    0.175 0.0 3
-torsion      5    1   18    9      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
-torsion      1    1   19    1      0.000 0.0 1    0.300 180.0 2    0.167 0.0 3
-torsion      1    1   19    2      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      1    1   19    5      0.000 0.0 1    0.000 180.0 2    0.272 0.0 3
-torsion      1    1   19    6      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      1    1   19   19      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
-torsion      2    1   19    1      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      2    1   19    2      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      2    1   19    5      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      5    1   19    1      0.000 0.0 1    0.000 180.0 2    0.200 0.0 3
-torsion      5    1   19    2      0.000 0.0 1    0.000 180.0 2    0.117 0.0 3
-torsion      5    1   19    5      0.000 0.0 1    0.000 180.0 2    0.176 0.0 3
-torsion      5    1   19    6      0.000 0.0 1    0.000 180.0 2    0.210 0.0 3
-torsion      5    1   19   19      0.000 0.0 1    0.000 180.0 2    0.270 0.0 3
-torsion     19    1   19    1      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion     19    1   19    5      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      1    1   22    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1   22    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      1    1   22   22      0.300 0.0 1    0.000 180.0 2    0.450 0.0 3
-torsion      1    1   22   49      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion      2    1   22    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
-torsion      2    1   22   22      0.300 0.0 1    0.000 180.0 2    0.450 0.0 3
-torsion      5    1   22    1      0.000 0.0 1    0.000 180.0 2    0.690 0.0 3
-torsion      5    1   22    5      0.000 0.0 1    0.000 180.0 2    0.690 0.0 3
-torsion      5    1   22   22      0.000 0.0 1    0.000 180.0 2    0.120 0.0 3
-torsion      5    1   22   49      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion     22    1   22    1      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion     22    1   22    5      0.000 0.0 1    0.000 180.0 2    0.120 0.0 3
-torsion     22    1   22   22      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
-torsion     37    1   22    5      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion     37    1   22   22      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     43    1   22    5      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion     43    1   22   22      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1   25    1     -0.150 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      1    1   25    2     -0.050 0.0 1   -0.100 180.0 2    0.300 0.0 3
-torsion      1    1   25    5     -0.530 0.0 1   -0.400 180.0 2    0.600 0.0 3
-torsion      5    1   25    1      0.050 0.0 1    0.000 180.0 2    0.420 0.0 3
-torsion      5    1   25    2      0.050 0.0 1    0.000 180.0 2    0.200 0.0 3
-torsion      5    1   25    5      0.000 0.0 1    0.000 180.0 2    0.428 0.0 3
-torsion      1    1   29    1      0.400 0.0 1    0.030 180.0 2    0.500 0.0 3
-torsion      1    1   29    5      0.000 0.0 1    0.200 180.0 2    0.200 0.0 3
-torsion      5    1   29    1      0.000 0.0 1    0.000 180.0 2    0.340 0.0 3
-torsion      5    1   29    5      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
-torsion      1    1   31    1      0.000 0.0 1    0.000 180.0 2    0.152 0.0 3
-torsion      1    1   31    5      0.000 0.0 1    0.000 180.0 2    0.152 0.0 3
-torsion      5    1   31    1      0.000 0.0 1    0.000 180.0 2    0.127 0.0 3
-torsion      5    1   31    5      0.000 0.0 1    0.000 180.0 2    0.132 0.0 3
-torsion      1    1   32    1      0.000 0.0 1   -0.050 180.0 2    0.160 0.0 3
-torsion      1    1   32    5      0.000 0.0 1    0.000 180.0 2    0.070 0.0 3
-torsion      5    1   32    1      0.000 0.0 1    0.000 180.0 2    0.089 0.0 3
-torsion      5    1   32    5      0.000 0.0 1    0.000 180.0 2    0.071 0.0 3
-torsion      1    1   33    1      0.000 0.0 1    0.000 180.0 2    0.021 0.0 3
-torsion      1    1   33    5      0.000 0.0 1    0.000 180.0 2    0.021 0.0 3
-torsion      5    1   33    1      0.000 0.0 1    0.000 180.0 2    0.021 0.0 3
-torsion      5    1   33    5      0.000 0.0 1    0.000 180.0 2    0.021 0.0 3
-torsion      5    1   33   33      0.000 0.0 1    0.000 180.0 2    0.021 0.0 3
-torsion      1    1   34    1     -0.620 0.0 1    0.300 180.0 2    0.350 0.0 3
-torsion      1    1   34    5      0.000 0.0 1   -0.200 180.0 2    0.300 0.0 3
-torsion      5    1   34    1      0.000 0.0 1    0.000 180.0 2    0.360 0.0 3
-torsion      5    1   34    5      0.000 0.0 1    0.000 180.0 2    0.270 0.0 3
-torsion      1    1   35    1     -0.440 0.0 1   -0.330 180.0 2    0.600 0.0 3
-torsion      1    1   35    5      0.000 0.0 1   -0.200 180.0 2    0.300 0.0 3
-torsion      5    1   35    1      0.000 0.0 1    0.000 180.0 2    0.360 0.0 3
-torsion      5    1   35    5      0.000 0.0 1    0.000 180.0 2    0.270 0.0 3
-torsion      1    1   37   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1   37   37      0.340 0.0 1    0.000 180.0 2   -0.900 0.0 3
-torsion      1    1   37   43      0.340 0.0 1    0.000 180.0 2   -0.600 0.0 3
-torsion      2    1   37   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1   37   43     -0.440 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      5    1   37    2      0.000 0.0 1    0.000 180.0 2   -0.240 0.0 3
-torsion      5    1   37   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    1   37   37      0.000 0.0 1    0.000 180.0 2   -0.316 0.0 3
-torsion      5    1   37   43      0.000 0.0 1    0.000 180.0 2   -0.316 0.0 3
-torsion     22    1   37   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     22    1   37   43      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      5    1   38   22      0.000 0.0 1    0.000 180.0 2    0.540 0.0 3
-torsion      1    1   39    1     -0.200 0.0 1    0.730 180.0 2    0.800 0.0 3
-torsion      1    1   39   48      0.000 0.0 1    0.120 180.0 2    0.100 0.0 3
-torsion      2    1   39    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    1   39   48      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    1   39    1      0.000 0.0 1    0.000 180.0 2    0.520 0.0 3
-torsion      5    1   39   48      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
-torsion      8    1   39    1      0.000 0.0 1    0.000 180.0 2    0.350 0.0 3
-torsion      1    1   41    2      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      1    1   41   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    1   41    2      0.000 0.0 1    0.000 180.0 2    0.350 0.0 3
-torsion      5    1   41   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    1   43    7      0.000 0.0 1    0.000 180.0 2   -0.600 0.0 3
-torsion      1    1   43   37      0.000 0.0 1    0.000 180.0 2   -1.200 0.0 3
-torsion      2    1   43    7      0.000 0.0 1    0.000 180.0 2   -0.600 0.0 3
-torsion      2    1   43   37     -0.440 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      5    1   43    7      0.000 0.0 1    0.000 180.0 2   -0.316 0.0 3
-torsion      5    1   43   37      0.000 0.0 1    0.000 180.0 2   -0.316 0.0 3
-torsion     22    1   43    7      0.000 0.0 1    0.000 180.0 2   -1.750 0.0 3
-torsion     22    1   43   37      0.000 0.0 1    0.000 180.0 2    0.700 0.0 3
-torsion      1    1   46    7      0.000 0.0 1    0.410 180.0 2    0.000 0.0 3
-torsion      5    1   46    7      0.000 0.0 1    0.000 180.0 2    0.060 0.0 3
-torsion      1    1   50   50     -0.440 0.0 1    0.240 180.0 2    0.060 0.0 3
-torsion      5    1   50   50      0.000 0.0 1    0.000 180.0 2   -0.240 0.0 3
-torsion     50    1   50   50      0.100 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      1    1   70   71     -1.340 0.0 1    1.020 180.0 2   -0.900 0.0 3
-torsion      5    1   70   71      0.000 0.0 1    0.000 180.0 2   -0.620 0.0 3
-torsion      1    1   71    1      1.200 0.0 1    0.200 180.0 2    0.150 0.0 3
-torsion      1    1   71    5      0.730 0.0 1    0.270 180.0 2    0.680 0.0 3
-torsion      1    1   71   70     -0.250 0.0 1    0.200 180.0 2    0.000 0.0 3
-torsion      5    1   71    1      0.000 0.0 1    0.000 180.0 2    0.130 0.0 3
-torsion      5    1   71    5      0.180 0.0 1    0.000 180.0 2    0.275 0.0 3
-torsion      5    1   71   70      0.000 0.0 1    0.000 180.0 2   -0.270 0.0 3
-torsion      6    1   71    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      6    1   71    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      6    1   71   70     -3.870 0.0 1    5.700 180.0 2    0.000 0.0 3
-torsion      5    1   72    3      0.000 0.0 1    0.000 180.0 2   -1.000 0.0 3
-torsion      5    1   72   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    2    2    1     -0.100 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1    2    2    2     -0.270 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1    2    2    3      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      1    2    2    5      0.000 0.0 1   12.500 180.0 2    0.000 0.0 3
-torsion      1    2    2    6     -1.200 0.0 1   16.250 180.0 2    0.000 0.0 3
-torsion      1    2    2   12      0.320 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion      1    2    2   14     -1.320 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion      1    2    2   19      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      1    2    2   37      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2    2     -0.930 0.0 1    8.000 180.0 2    0.000 0.0 3
-torsion      2    2    2    3      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2    4      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2    5      0.000 0.0 1    9.000 180.0 2   -1.060 0.0 3
-torsion      2    2    2    6      0.000 0.0 1   16.250 180.0 2    0.000 0.0 3
-torsion      2    2    2    8      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2    9      0.000 0.0 1   12.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   11      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   12      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   13      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   14      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   19      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   22     -0.270 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   25      0.000 0.0 1   16.250 180.0 2    0.000 0.0 3
-torsion      2    2    2   37      1.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   40      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   41      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    2   42      0.000 0.0 1   15.000 180.0 2    2.600 0.0 3
-torsion      2    2    2   46      0.000 0.0 1    8.000 180.0 2    0.000 0.0 3
-torsion      3    2    2    3      0.000 0.0 1    8.700 180.0 2    0.000 0.0 3
-torsion      3    2    2    5      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      3    2    2   14     -0.500 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion      4    2    2    5      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2    5      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2    6      0.000 0.0 1   16.250 180.0 2    0.000 0.0 3
-torsion      5    2    2    8      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2    9      0.000 0.0 1   12.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   11      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   12      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   13      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   14     -1.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   19      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   22      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   25      0.000 0.0 1   16.250 180.0 2    0.000 0.0 3
-torsion      5    2    2   37      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   40      0.000 0.0 1   15.000 180.0 2   -1.060 0.0 3
-torsion      5    2    2   41      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   42      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2    2   46      0.000 0.0 1    8.500 180.0 2    0.000 0.0 3
-torsion      5    2    2   72      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      6    2    2    6     -2.000 0.0 1   16.250 180.0 2    0.000 0.0 3
-torsion      6    2    2   12     -0.500 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion      6    2    2   13      0.000 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion      6    2    2   14      0.000 0.0 1    5.250 180.0 2    0.000 0.0 3
-torsion     11    2    2   11     -2.060 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion     12    2    2   12     -1.600 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion     13    2    2   13     -0.800 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion     14    2    2   14     -3.840 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion     14    2    2   41     -1.000 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion     19    2    2   19      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion     37    2    2   37      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     37    2    2   40      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion     40    2    2   40      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion     41    2    2   41     -2.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion     42    2    2   42      3.000 0.0 1   15.000 180.0 2    0.500 0.0 3
-torsion      1    2    3    1      2.600 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      1    2    3    2      0.000 0.0 1   11.100 180.0 2    0.000 0.0 3
-torsion      1    2    3    5      3.300 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      1    2    3    7      2.750 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    3    1     -2.300 0.0 1   11.100 180.0 2    0.000 0.0 3
-torsion      2    2    3    2      0.500 0.0 1   11.100 180.0 2    0.000 0.0 3
-torsion      2    2    3    3     -0.900 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion      2    2    3    5      0.500 0.0 1   11.100 180.0 2    0.000 0.0 3
-torsion      2    2    3    6      0.000 0.0 1   16.250 180.0 2    0.000 0.0 3
-torsion      2    2    3    7      1.530 0.0 1    6.500 180.0 2    0.830 0.0 3
-torsion      2    2    3    9      0.000 0.0 1    1.500 180.0 2    0.000 0.0 3
-torsion      2    2    3   72      1.550 0.0 1    0.510 180.0 2    1.060 0.0 3
-torsion      5    2    3    1      0.000 0.0 1   11.100 180.0 2    0.000 0.0 3
-torsion      5    2    3    2      0.400 0.0 1   11.100 180.0 2    0.000 0.0 3
-torsion      5    2    3    3      0.000 0.0 1    9.800 180.0 2    0.000 0.0 3
-torsion      5    2    3    5      2.800 0.0 1   13.000 180.0 2    0.000 0.0 3
-torsion      5    2    3    7      3.000 0.0 1   11.100 180.0 2    0.000 0.0 3
-torsion      5    2    3   72      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2    4    4      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      1    2    6    1      2.300 0.0 1    4.000 180.0 2    0.000 0.0 3
-torsion      1    2    6    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    2    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    2    6    1      3.530 0.0 1    2.300 180.0 2   -3.530 0.0 3
-torsion      2    2    6    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    2    6    3      0.000 0.0 1    2.300 180.0 2    0.000 0.0 3
-torsion      2    2    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    2    6   25      0.100 0.0 1    4.600 180.0 2    0.000 0.0 3
-torsion      2    2    6   28      2.000 0.0 1    1.700 180.0 2   -2.000 0.0 3
-torsion      5    2    6    1      3.000 0.0 1    3.100 180.0 2    0.000 0.0 3
-torsion      5    2    6    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    2    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    2    6   25     -0.100 0.0 1    2.000 180.0 2    0.000 0.0 3
-torsion      5    2    6   28      2.940 0.0 1    1.500 180.0 2   -1.100 0.0 3
-torsion      2    2    8    1     -1.570 0.0 1    3.200 180.0 2    0.000 0.0 3
-torsion      2    2    8   20      0.000 0.0 1    0.000 180.0 2    0.010 0.0 3
-torsion      2    2    8   23      0.000 0.0 1    2.000 180.0 2    0.000 0.0 3
-torsion      5    2    8    1      1.570 0.0 1    1.690 180.0 2    0.000 0.0 3
-torsion      5    2    8   20      0.000 0.0 1    0.000 180.0 2    0.010 0.0 3
-torsion      5    2    8   23      0.000 0.0 1    1.690 180.0 2    0.000 0.0 3
-torsion      2    2    9    1      0.000 0.0 1    2.000 180.0 2    0.000 0.0 3
-torsion      2    2    9    2      0.000 0.0 1    0.000 180.0 2    1.490 0.0 3
-torsion      2    2    9    3      0.000 0.0 1    2.000 180.0 2    0.000 0.0 3
-torsion      2    2    9   28      0.000 0.0 1    2.000 180.0 2    0.000 0.0 3
-torsion      5    2    9    3      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    2    9   28      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      9    2    9    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      9    2    9   28      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    2   19    1      0.000 0.0 1    0.000 180.0 2    0.350 0.0 3
-torsion      2    2   19    1     -0.440 0.0 1   -0.240 180.0 2    0.060 0.0 3
-torsion      2    2   19    2      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      2    2   19    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    2   19   19     -0.440 0.0 1   -0.240 180.0 2    0.060 0.0 3
-torsion      5    2   19    1      0.000 0.0 1    0.000 180.0 2    0.717 0.0 3
-torsion      5    2   19    2      0.000 0.0 1    0.000 180.0 2    0.600 0.0 3
-torsion      5    2   19    5      0.000 0.0 1    0.000 180.0 2    0.520 0.0 3
-torsion      2    2   22    2      0.100 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      2    2   22    5     -0.300 0.0 1    1.600 180.0 2   -0.500 0.0 3
-torsion      2    2   22   22     -0.440 0.0 1    0.240 180.0 2    0.060 0.0 3
-torsion      2    2   22   49      0.001 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    2   22    2      0.000 0.0 1    0.000 180.0 2    0.600 0.0 3
-torsion      5    2   22    5      0.000 0.0 1    0.000 180.0 2    0.520 0.0 3
-torsion      5    2   22   22      0.000 0.0 1    0.000 180.0 2    0.010 0.0 3
-torsion      2    2   25    1      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      2    2   25    2      0.000 0.0 1    0.000 180.0 2    0.330 0.0 3
-torsion      1    2   37    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1    2   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1    2   37   23      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      2    2   37    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      2    2   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      2    2   37   23      0.750 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      2    2   37   37      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      2    2   37   40      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    2   37    1      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    2   37    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    2   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    2   37   23      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    2   37   37      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    2   37   40      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     37    2   37    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     37    2   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     37    2   37   37      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     37    2   37   40      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     40    2   37    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     40    2   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    2   38   22      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2   40    2      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2   40   23      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2   40   37      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2   40    2      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2   40   23      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5    2   40   37      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion     37    2   40    2      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion     37    2   40   23      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion     37    2   40   37      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2    2   41    1      0.000 0.0 1    9.200 180.0 2    0.000 0.0 3
-torsion      2    2   41    2      0.000 0.0 1    8.300 180.0 2   -0.800 0.0 3
-torsion      2    2   41   20      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
-torsion      2    2   41   28      1.000 0.0 1    7.000 180.0 2    0.000 0.0 3
-torsion      5    2   41    1     -0.820 0.0 1    9.200 180.0 2    3.700 0.0 3
-torsion      5    2   41    2     -0.460 0.0 1    2.700 180.0 2    0.700 0.0 3
-torsion      5    2   41   20      0.000 0.0 1    7.500 180.0 2    0.000 0.0 3
-torsion      5    2   41   28      1.250 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion     12    2   41    2      0.000 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion     12    2   41   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     13    2   41    2      0.000 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion     13    2   41   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     14    2   41    2      0.000 0.0 1   15.500 180.0 2    0.000 0.0 3
-torsion     14    2   41   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2    2   42    2      0.000 0.0 1    1.700 180.0 2    0.400 0.0 3
-torsion      5    2   42    2      0.000 0.0 1    1.700 180.0 2    0.000 0.0 3
-torsion      2    2   46    7      0.000 0.0 1    1.500 180.0 2    0.000 0.0 3
-torsion      5    2   46    7      0.000 0.0 1    1.300 180.0 2    0.000 0.0 3
-torsion      2    2   72    3      1.581 0.0 1    3.430 180.0 2    3.010 0.0 3
-torsion      2    2   72   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    2   72    3      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    2   72   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    3    3    1      1.000 0.0 1    6.500 180.0 2    0.000 0.0 3
-torsion      1    3    3    5      0.000 0.0 1    5.200 180.0 2    0.000 0.0 3
-torsion      1    3    3    7     -1.000 0.0 1    6.500 180.0 2    0.000 0.0 3
-torsion      2    3    3    2      1.000 0.0 1   12.500 180.0 2    0.000 0.0 3
-torsion      2    3    3    5      0.000 0.0 1    5.000 180.0 2    0.000 0.0 3
-torsion      2    3    3    7     -0.700 0.0 1   12.500 180.0 2    0.000 0.0 3
-torsion      5    3    3    5      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    3    3    7     -0.120 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      5    3    3   36      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      7    3    3    7      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      7    3    3   36     -0.120 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     36    3    3   36      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1    3    6    1     -2.500 0.0 1    1.390 180.0 2    0.000 0.0 3
-torsion      1    3    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    3    6   24      0.000 0.0 1    0.500 180.0 2    0.000 0.0 3
-torsion      2    3    6    1      3.530 0.0 1    2.300 180.0 2   -3.530 0.0 3
-torsion      5    3    6    1      0.000 0.0 1    0.880 180.0 2    0.000 0.0 3
-torsion      5    3    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    3    6   24     -0.770 0.0 1    0.850 180.0 2    0.000 0.0 3
-torsion      7    3    6    1     -1.660 0.0 1    8.980 180.0 2    0.000 0.0 3
-torsion      7    3    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      7    3    6   24     -3.285 0.0 1    5.600 180.0 2    0.000 0.0 3
-torsion      1    3    9    1      1.100 0.0 1    5.000 180.0 2    0.000 0.0 3
-torsion      1    3    9    2     -4.000 0.0 1    2.700 180.0 2    0.500 0.0 3
-torsion      1    3    9    3     -0.900 0.0 1    1.600 180.0 2    0.000 0.0 3
-torsion      1    3    9   28      0.000 0.0 1    5.000 180.0 2    0.000 0.0 3
-torsion      2    3    9    1      0.000 0.0 1    5.000 180.0 2    0.000 0.0 3
-torsion      5    3    9    1      0.000 0.0 1    5.000 180.0 2    0.000 0.0 3
-torsion      5    3    9    3      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    3    9   28      0.000 0.0 1    5.000 180.0 2    0.000 0.0 3
-torsion      7    3    9    1      0.000 0.0 1    5.000 180.0 2    0.000 0.0 3
-torsion      7    3    9    2     -0.600 0.0 1    4.200 180.0 2    0.000 0.0 3
-torsion      7    3    9    2     -3.100 0.0 1    2.900 180.0 2    0.000 0.0 3
-torsion      7    3    9    3      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      7    3    9    3      0.600 0.0 1    1.300 180.0 2    0.000 0.0 3
-torsion      7    3    9   28      1.100 0.0 1    5.000 180.0 2    0.000 0.0 3
-torsion      9    3    9    1      0.000 0.0 1    0.000 180.0 2    0.010 0.0 3
-torsion      9    3    9    2      2.400 0.0 1    2.500 180.0 2    0.000 0.0 3
-torsion      9    3    9    3      0.800 0.0 1    1.300 180.0 2    0.000 0.0 3
-torsion      9    3    9   28      0.000 0.0 1    1.000 180.0 2    0.000 0.0 3
-torsion      7    3   22    5     -0.167 0.0 1    0.000 180.0 2   -0.100 0.0 3
-torsion      7    3   22   22     -0.300 0.0 1    1.200 180.0 2   -0.350 0.0 3
-torsion     22    3   22    5      0.000 0.0 1    0.000 180.0 2    0.130 0.0 3
-torsion      1    3   72    1     -1.900 0.0 1   17.800 180.0 2    0.000 0.0 3
-torsion      1    3   72   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    3   72   23     -0.950 0.0 1   17.950 180.0 2    1.110 0.0 3
-torsion      2    3   72    1     -1.090 0.0 1   17.950 180.0 2    0.000 0.0 3
-torsion      2    3   72    2      1.150 0.0 1   15.250 180.0 2    0.000 0.0 3
-torsion      2    3   72   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    3   72    1      0.000 0.0 1   16.900 180.0 2    1.600 0.0 3
-torsion      5    3   72    2      0.000 0.0 1   14.150 180.0 2   -0.990 0.0 3
-torsion      5    3   72    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    3   72    5      0.000 0.0 1   16.000 180.0 2    1.600 0.0 3
-torsion      5    3   72   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5    3   72   23      0.000 0.0 1   16.800 180.0 2    0.000 0.0 3
-torsion      1    4    4    2      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      1    4    4    4      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      2    4    4    2      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      2    4    4    4      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      2    4    4    5      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      4    4    4    4      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
-torsion      1    6    6    1      2.095 0.0 1   -2.155 180.0 2   -0.113 0.0 3
-torsion      1    6    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    6    6   21      2.865 0.0 1   -2.305 180.0 2    0.505 0.0 3
-torsion     20    6    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     20    6    6   21      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     21    6    6   21      0.753 0.0 1   -1.202 180.0 2   -0.250 0.0 3
-torsion      1    6   19    1      0.000 0.0 1    0.000 180.0 2    0.230 0.0 3
-torsion      1    6   19    5      0.000 0.0 1    0.000 180.0 2    0.320 0.0 3
-torsion      1    6   19    6      0.000 0.0 1    0.000 180.0 2    0.150 0.0 3
-torsion     19    6   19    1      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion     19    6   19    5      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion     19    6   19    6      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion     20    6   19    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     20    6   19    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     20    6   19    6      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    6   25    6      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      2    6   25    6      0.200 0.0 1    0.000 180.0 2   -0.300 0.0 3
-torsion     20    6   25    6     -0.300 0.0 1    1.200 180.0 2   -0.350 0.0 3
-torsion      1    8    8    1      0.900 0.0 1   -6.800 180.0 2    0.210 0.0 3
-torsion      1    8    8   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1    8    8   23      2.000 0.0 1   -8.500 180.0 2    0.800 0.0 3
-torsion      8    8    8   23      0.025 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     20    8    8   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     20    8    8   23      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     23    8    8   23      1.800 0.0 1   -9.680 180.0 2    0.210 0.0 3
-torsion      1    9   18    1     -4.000 0.0 1   -3.000 180.0 2   -2.100 0.0 3
-torsion      1    9   18    7     -0.500 0.0 1   -1.000 180.0 2    0.000 0.0 3
-torsion     28    9   18    1     -0.500 0.0 1   -2.000 180.0 2   -4.000 0.0 3
-torsion     28    9   18    5      0.000 0.0 1    0.000 180.0 2    0.030 0.0 3
-torsion     28    9   18    7      0.000 0.0 1    0.000 180.0 2    0.060 0.0 3
-torsion      1   15   15    1      0.000 0.0 1   -7.000 180.0 2    0.467 0.0 3
-torsion      5   15   15    5      0.000 0.0 1   -7.000 180.0 2    0.000 0.0 3
-torsion      1   19   19    1      0.000 0.0 1    0.000 180.0 2    0.633 0.0 3
-torsion      1   19   19    2      0.170 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      1   19   19   19      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
-torsion      2   19   19    2      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
-torsion      2   19   19    5      0.000 0.0 1    0.000 180.0 2    0.450 0.0 3
-torsion      5   19   19    5      0.000 0.0 1    0.000 180.0 2    0.136 0.0 3
-torsion      5   19   19   19      0.000 0.0 1    0.000 180.0 2    0.070 0.0 3
-torsion     19   19   19   19      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
-torsion      5   19   22    5      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion      5   19   22   22      0.000 0.0 1    0.000 180.0 2    0.083 0.0 3
-torsion      1   22   22    1      0.200 0.0 1    0.270 180.0 2    0.240 0.0 3
-torsion      1   22   22    3      0.200 0.0 1    0.200 180.0 2    0.000 0.0 3
-torsion      1   22   22    5      0.000 0.0 1    0.000 180.0 2    0.120 0.0 3
-torsion      1   22   22   22      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      1   22   22   49      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion      2   22   22    2      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      2   22   22    5      0.000 0.0 1    0.000 180.0 2    0.120 0.0 3
-torsion      2   22   22   22      0.170 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion      2   22   22   49      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion      3   22   22    5      0.000 0.0 1    0.000 180.0 2    0.120 0.0 3
-torsion      3   22   22   22      0.200 0.0 1    0.200 180.0 2    0.000 0.0 3
-torsion      5   22   22    5      0.000 0.0 1    0.000 180.0 2    0.137 0.0 3
-torsion      5   22   22   19      0.000 0.0 1    0.000 180.0 2    0.120 0.0 3
-torsion      5   22   22   22      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      5   22   22   38      0.000 0.0 1    2.000 180.0 2    0.500 0.0 3
-torsion      5   22   22   46      0.000 0.0 1    0.000 180.0 2    0.200 0.0 3
-torsion      5   22   22   49      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
-torsion     19   22   22   22      0.220 0.0 1    0.270 180.0 2    0.093 0.0 3
-torsion     22   22   22   22     -0.520 0.0 1    0.000 180.0 2    0.160 0.0 3
-torsion     22   22   22   46      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
-torsion      5   22   38    1      0.000 0.0 1    0.000 180.0 2    0.540 0.0 3
-torsion      5   22   38    2      0.000 0.0 1    0.000 180.0 2   -0.240 0.0 3
-torsion      5   22   38    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5   22   38   22      0.000 0.0 1    2.000 180.0 2    0.540 0.0 3
-torsion      5   22   38   38      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     22   22   38    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     22   22   38    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion     38   22   38    1      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
-torsion     38   22   38    2      0.100 0.0 1    0.000 180.0 2    0.500 0.0 3
-torsion     38   22   38    5      0.000 0.0 1    0.000 180.0 2    0.600 0.0 3
-torsion      5   22   46    7      0.000 0.0 1    1.000 180.0 2    0.000 0.0 3
-torsion     22   22   46    7      0.000 0.0 1    2.000 180.0 2    0.000 0.0 3
-torsion      1   22   49   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1   22   49   22      0.000 0.0 1    0.000 180.0 2    1.210 0.0 3
-torsion      2   22   49   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      2   22   49   22      0.000 0.0 1    0.000 180.0 2    1.210 0.0 3
-torsion      5   22   49   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      5   22   49   22      0.000 0.0 1    0.000 180.0 2    1.210 0.0 3
-torsion     22   22   49   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
-torsion      1   33   33    1      0.000 0.0 1    0.000 180.0 2    0.021 0.0 3
-torsion      1   37   37    1     -1.900 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1   37   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      2   37   37    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      2   37   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     20   37   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     20   37   37   23      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     23   37   37   23      2.400 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      2   37   40    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      2   37   40   23      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     20   37   40    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     20   37   40   23      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1   37   43    1     -1.900 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1   37   43    7     -5.400 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     20   37   43    1      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion     20   37   43    7      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion      1   38   38   22     -0.100 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5   38   38    5      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      5   38   38   22      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion      1   50   50    1     -0.100 0.0 1    9.000 180.0 2    0.000 0.0 3
-torsion      1   50   50    5      0.000 0.0 1    9.000 180.0 2    0.000 0.0 3
-torsion      1   50   50   50     -0.270 0.0 1    9.000 180.0 2    0.000 0.0 3
-torsion      5   50   50    5      0.000 0.0 1    9.000 180.0 2    0.000 0.0 3
-torsion      5   50   50   50      0.000 0.0 1    5.405 180.0 2   -1.060 0.0 3
-torsion     50   50   50   50     -0.930 0.0 1    4.800 180.0 2    0.000 0.0 3
-torsion      1   70   71    1      0.000 0.0 1   10.560 180.0 2    0.000 0.0 3
-torsion      1   70   71    5      0.000 0.0 1    9.070 180.0 2    0.000 0.0 3
-
-
-      #####################################
-      ##                                 ##
-      ##  Torsional Parameters (4-Ring)  ##
-      ##                                 ##
-      #####################################
-
-
-torsion4     1    1    1    1      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
-torsion4     1    1    1    2      0.000 0.0 1    0.000 180.0 2    1.900 0.0 3
-torsion4     1    1    1    3      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
-torsion4     1    1    1    6      0.130 0.0 1    0.000 180.0 2    1.500 0.0 3
-torsion4     1    1    1    8      0.100 0.0 1    0.400 180.0 2    2.500 0.0 3
-torsion4     1    1    1   15      0.000 0.0 1   -0.100 180.0 2    1.100 0.0 3
-torsion4     1    1    1   19      0.100 0.0 1    0.000 180.0 2    0.900 0.0 3
-torsion4     1    1    1   31      0.000 0.0 1    0.000 180.0 2   -0.065 0.0 3
-torsion4     1    1    1   39      0.100 0.0 1    0.400 180.0 2    2.500 0.0 3
-torsion4     2    1    1    2      0.200 0.0 1    0.270 180.0 2    1.530 0.0 3
-torsion4     3    1    1    6      0.100 0.0 1    0.000 180.0 2    1.500 0.0 3
-torsion4     3    1    1    9      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
-torsion4    22    1    1   22      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
-torsion4    37    1    1   37      0.000 0.0 1    0.000 180.0 2    1.533 0.0 3
-torsion4    37    1    1   43      0.000 0.0 1    0.000 180.0 2    1.533 0.0 3
-torsion4     1    1    2    1      0.000 0.0 1    0.030 180.0 2    0.900 0.0 3
-torsion4     1    1    2    2     -0.700 0.0 1    0.240 180.0 2    0.060 0.0 3
-torsion4     2    1    2    1      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
-torsion4     2    1    2    2      0.000 0.0 1    0.000 180.0 2    0.600 0.0 3
-torsion4     1    1    3    1      0.550 0.0 1   -0.180 180.0 2    0.400 0.0 3
-torsion4     1    1    3    6      0.100 0.0 1    0.000 180.0 2    1.500 0.0 3
-torsion4     1    1    3    9      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
-torsion4     1    1    6    1      0.130 0.0 1    0.000 180.0 2    1.500 0.0 3
-torsion4     1    1    6    3      0.100 0.0 1    0.000 180.0 2    1.500 0.0 3
-torsion4     1    1    8    1     -0.200 0.0 1    0.730 180.0 2    2.500 0.0 3
-torsion4     1    1    9    3      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
-torsion4     1    1   15    1      0.000 0.0 1   -0.100 180.0 2    1.100 0.0 3
-torsion4     1    1   19    1      0.100 0.0 1    0.000 180.0 2    0.900 0.0 3
-torsion4     1    1   22   22      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
-torsion4     1    1   31    1      0.000 0.0 1    0.000 180.0 2    0.152 0.0 3
-torsion4     1    1   37   37      0.000 0.0 1    0.000 180.0 2    0.060 0.0 3
-torsion4     1    1   37   43      0.000 0.0 1    0.000 180.0 2    0.060 0.0 3
-torsion4     1    1   39    1     -0.200 0.0 1    0.730 180.0 2    2.500 0.0 3
-torsion4     1    2    2    1     -0.100 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion4     2    2    2    2     -0.930 0.0 1   15.000 180.0 2    0.000 0.0 3
-torsion4     1    3    6    1     -2.500 0.0 1    1.390 180.0 2    0.000 0.0 3
-torsion4     1    3    9    1      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
-torsion4    22    3   22   22      0.550 0.0 1   -0.180 180.0 2    0.400 0.0 3
-torsion4     1   22   22    1      0.200 0.0 1    0.270 180.0 2    2.500 0.0 3
-torsion4     1   22   22   22      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
-torsion4     3   22   22   22      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
-torsion4    22   22   22   22      6.070 0.0 1    0.000 180.0 2   -0.880 0.0 3
-torsion4     1   37   37    1     -1.900 0.0 1   10.000 180.0 2    0.000 0.0 3
-torsion4     1   37   43    1     -1.900 0.0 1   10.000 180.0 2    0.000 0.0 3
-
-
-      ######################################
-      ##                                  ##
-      ##  Torsional Parameters (Allenes)  ##
-      ##                                  ##
-      ######################################
-
-
-#torsion     1    2    2    1      0.000 0.0 1  -11.500 180.0 2    0.000 0.0 3
-#torsion     1    2    2    5      0.000 0.0 1  -11.500 180.0 2    0.000 0.0 3
-#torsion     5    2    2    5      0.050 0.0 1  -12.100 180.0 2    0.000 0.0 3
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge       16               1.000
-charge       30               1.000
-charge       39               1.000
-charge       47              -0.500
-
-
-      #####################################
-      ##                                 ##
-      ##  Bond Dipole Moment Parameters  ##
-      ##                                 ##
-      #####################################
-
-
-dipole        1    2          0.300      0.500
-dipole        1    3          0.300      0.500
-dipole        1    4          0.750      0.500
-dipole        1    6          0.440      0.500
-dipole        1    8          0.040      0.500
-dipole        1    9          1.470      0.500
-dipole        1   11          1.820      0.500
-dipole        1   12          1.940      0.500
-dipole        1   13          1.790      0.500
-dipole        1   14          1.300      0.500
-dipole        1   15          1.200      0.500
-dipole        1   16          1.200      0.500
-dipole        1   17          1.200      0.500
-dipole        1   18          1.200      0.500
-dipole        1   19         -0.600      0.500
-dipole        1   22          0.150      0.500
-dipole        1   25          0.830      0.500
-dipole        1   31         -0.550      0.500
-dipole        1   32         -0.650      0.500
-dipole        1   33         -0.500      0.500
-dipole        1   34         -1.100      0.500
-dipole        1   35         -1.000      0.500
-dipole        1   37          1.260      0.500
-dipole        1   38          0.300      0.500
-dipole        1   41          0.220      0.500
-dipole        1   43          1.260      0.500
-dipole        1   46          1.350      0.500
-dipole        1   50          0.300      0.500
-dipole        1   70          1.900      0.500
-dipole        1   71          0.300      0.500
-dipole        1   72          1.260      0.500
-dipole        2    6          0.001      0.500
-dipole        2    8         -0.400      0.500
-dipole        2    9          1.300      0.500
-dipole        2   11          1.480      0.500
-dipole        2   12          1.580      0.500
-dipole        2   13          1.560      0.500
-dipole        2   14          1.400      0.500
-dipole        2   19         -0.650      0.500
-dipole        2   22         -0.150      0.500
-dipole        2   25          1.040      0.500
-dipole        2   37          0.583      0.500
-dipole        2   40          0.870      0.500
-dipole        2   41          0.950      0.500
-dipole        2   42          1.925      0.500
-dipole        2   46          1.700      0.500
-dipole        2   72          0.583      0.500
-dipole        3    6         -0.200      0.500
-dipole        3    7          2.600      0.500
-dipole        3    9         -0.290      0.500
-dipole        3   11          1.480      0.500
-dipole        3   12          1.580      0.500
-dipole        3   13          1.560      0.500
-dipole        3   14          1.400      0.500
-dipole        3   22          0.300      0.500
-dipole        3   72          0.583      0.500
-dipole        4   10          3.400      0.500
-dipole        5   15          0.900      0.500
-dipole        5   25          0.500      0.500
-dipole        5   34          0.700      0.500
-dipole        5   35          0.800      0.500
-dipole        6   19         -0.400      0.500
-dipole        6   20          0.900      0.500
-dipole        6   21         -1.115      0.500
-dipole        6   24         -0.700      0.500
-dipole        6   25          0.970      0.500
-dipole        6   28         -0.700      0.500
-dipole        7   17         -3.030      0.500
-dipole        7   18         -2.930      0.500
-dipole        7   43         -2.600      0.500
-dipole        7   46         -2.530      0.500
-dipole        8   20          0.600      0.500
-dipole        8   23         -0.760      0.500
-dipole        9   18          0.800      0.500
-dipole        9   28         -1.310      0.500
-dipole       20   37         -0.600      0.500
-dipole       20   41         -0.750      0.500
-dipole       20   72         -0.600      0.500
-dipole       22   46          1.700      0.500
-dipole       23   37          0.600      0.500
-dipole       23   40          0.550      0.500
-dipole       23   72          0.600      0.500
-dipole       28   41          0.700      0.500
-dipole       37   40          0.300      0.500
-dipole       70   71         -2.800      0.500
-
-
-      ##############################################
-      ##                                          ##
-      ##  Bond Dipole Moment Parameters (3-Ring)  ##
-      ##                                          ##
-      ##############################################
-
-
-dipole3      22   49         0.735      0.500
-
-
-      ###########################################
-      ##                                       ##
-      ##  Conjugated Pisystem Atom Parameters  ##
-      ##                                       ##
-      ###########################################
-
-
-piatom        2         1.0      -11.160     11.134
-piatom        3         1.0      -11.160     11.134
-piatom        4         1.0      -11.160     11.134
-piatom        6         2.0      -17.600     19.342
-piatom        7         1.0      -17.210     14.520
-piatom        9         2.0      -13.145     17.210
-piatom       10         1.0      -14.120     12.340
-piatom       37         1.0      -14.120     12.340
-piatom       40         2.0      -13.145     17.210
-piatom       41         2.0      -17.600     19.342
-piatom       42         2.0      -15.800     11.920
-piatom       72         1.0      -14.120     12.340
-
-
-      ###########################################
-      ##                                       ##
-      ##  Conjugated Pisystem Bond Parameters  ##
-      ##                                       ##
-      ###########################################
-
-
-pibond        2    2          4.600      0.166
-pibond        2    3          4.600      0.166
-pibond        2    4          7.790      0.156
-pibond        2   37         10.880      0.196
-pibond        2   40         10.880      0.196
-pibond        2   41          5.440      0.196
-pibond        2   42          4.861      0.397
-pibond        2   72         10.880      0.196
-pibond        3    3          4.600      0.140
-pibond        3    4          4.600      0.166
-pibond        3    7          4.600      0.105
-pibond        3   72         10.880      0.196
-pibond        4    4          4.600      0.238
-pibond       37   37         10.500      0.170
-pibond       37   40         10.880      0.196
--- a/CADDSuite-1.6/data/OpenBabel/mmff94.ff	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,28 +0,0 @@
-#
-# MMFF94 paremeter files
-#
-
-# atom properties
-prop	mmffprop.par
-# fallback defs
-def	mmffdef.par
-# bond stretching parameters
-bond	mmffbond.par
-# angle bending parameters
-ang	mmffang.par
-# empirical rule parameters (bond stretching)
-bndk	mmffbndk.par
-# charge parameters
-chg	mmffchg.par
-# empirical rule parameters (bend-stretch)
-dfsb	mmffdfsb.par
-# out-of-plane parameters
-oop	mmffoop.par
-# partial bond charge increments
-pbci	mmffpbci.par
-# strech-bend parameters
-stbn	mmffstbn.par
-# torsion parameters
-tor	mmfftor.par
-# van der waals parameters
-vdw	mmffvdw.par
--- a/CADDSuite-1.6/data/OpenBabel/mmff94s.ff	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,28 +0,0 @@
-#
-# MMFF94 paremeter files
-#
-
-# atom properties
-prop	mmffprop.par
-# fallback defs
-def	mmffdef.par
-# bond stretching parameters
-bond	mmffbond.par
-# angle bending parameters
-ang	mmffang.par
-# empirical rule parameters (bond stretching)
-bndk	mmffbndk.par
-# charge parameters
-chg	mmffchg.par
-# empirical rule parameters (bend-stretch)
-dfsb	mmffdfsb.par
-# out-of-plane parameters
-oop	mmffs_oop.par
-# partial bond charge increments
-pbci	mmffpbci.par
-# strech-bend parameters
-stbn	mmffstbn.par
-# torsion parameters
-tor	mmffs_tor.par
-# van der waals parameters
-vdw	mmffvdw.par
--- a/CADDSuite-1.6/data/OpenBabel/mmffang.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,2354 +0,0 @@
-*
-*                 Copyright (c) Merck and Co., Inc., 1994
-*                           All Rights Reserved
-*
-* MMFF ANGLE PARAMETERS- Rev:  26-Oct-94  Source: MMFF94
-* C94  = CORE MMFF94 parameter - obtained from ab initio data
-* X94  = EXTD MMFF94 parameter - fit to additional ab initio data
-* E94  = theta0 from fit to X-ray data, ka from empirical rule
-* #E94 = theta0 and ka both from empirical rules
-*
-*      types         ka     theta0    Comment/origin
-0   0    1    0     0.000   108.900   0:*-1-* MMFF94 DEF
-0   1    1    1     0.851   109.608   C94
-0   1    1    2     0.736   109.445   C94
-0   1    1    3     0.777   107.517   C94
-0   1    1    4     1.006   110.265   E94
-0   1    1    5     0.636   110.549   C94
-0   1    1    6     0.992   108.133   C94
-0   1    1    8     0.777   108.290   C94
-0   1    1    9     1.136   108.194   E94
-0   1    1   10     1.050   109.960   C94
-0   1    1   11     1.225   108.313   C94
-0   1    1   12     1.056   108.679   C94
-0   1    1   13     1.078   106.820   E94
-0   1    1   14     0.980   109.945   E94
-0   1    1   15     0.743   107.397   C94
-0   1    1   17     1.089   108.578   E94
-0   1    1   18     1.093   109.315   E94
-0   1    1   19     0.755   115.436   E94
-0   1    1   20     1.021   108.659   E94
-0   1    1   22     1.001   110.125   E94
-0   1    1   25     0.803   112.356   X94
-0   1    1   26     0.833   109.879   E94
-0   1    1   34     1.179   106.493   C94
-0   1    1   37     0.756   108.617   C94
-0   1    1   39     0.927   109.170   C94
-0   1    1   40     1.130   108.678   E94
-0   1    1   41     0.330    98.422   C94
-0   1    1   43     1.135   108.019   E94
-0   1    1   45     1.197   105.028   E94
-0   1    1   54     1.173   106.424   E94
-0   1    1   55     1.150   107.604   E94
-0   1    1   56     1.199   110.371   C94
-0   1    1   57     1.012   109.900   E94
-0   1    1   58     1.179   106.327   E94
-0   1    1   61     1.125   109.311   E94
-0   1    1   63     1.006   110.058   E94
-0   1    1   64     0.988   111.064   E94
-0   1    1   67     1.216   104.557   E94
-0   1    1   68     1.018   107.195   C94
-0   1    1   73     1.160   104.658   E94
-0   1    1   78     1.012   109.850   E94
-0   1    1   80     0.947   113.327   E94
-0   1    1   81     1.108   109.837   E94
-0   2    1    2     1.113   111.453   C94
-0   2    1    3     0.667   104.829   C94
-0   2    1    4     1.022   109.873   E94
-0   2    1    5     0.632   110.292   C94
-0   2    1    6     1.074   108.699   C94
-0   2    1    8     0.884   111.553   C94
-0   2    1    9     1.118   109.577   E94
-0   2    1   10     1.160   107.963   E94
-0   2    1   11     1.192   110.419   E94
-0   2    1   12     1.070   109.410   E94
-0   2    1   15     1.078   109.560   E94
-0   2    1   17     1.077   109.434   E94
-0   2    1   18     1.188   105.110   E94
-0   2    1   20     1.053   107.448   E94
-0   2    1   22     0.942   114.020   E94
-0   2    1   25     0.893   106.815   E94
-0   2    1   26     1.029    99.065   E94
-0   2    1   34     1.066   111.817   E94
-0   2    1   37     0.985   111.446   E94
-0   2    1   39     1.124   109.513   E94
-0   2    1   40     1.149   108.270   E94
-0   2    1   45     1.232   103.978   E94
-0   2    1   63     0.935   114.692   E94
-0   2    1   67     1.224   104.687   E94
-0   3    1    3     0.974   111.746   E94
-0   3    1    4     1.019   109.850   E94
-0   3    1    5     0.650   108.385   C94
-0   3    1    6     0.528   104.112   C94
-0   3    1    8     1.197   105.837   E94
-0   3    1    9     1.201   105.535   E94
-0   3    1   10     0.634   102.655   C94
-0   3    1   11     1.189   110.328   E94
-0   3    1   12     1.136   106.064   E94
-0   3    1   13     1.147   103.645   E94
-0   3    1   14     1.048   106.404   E94
-0   3    1   15     1.125   107.192   E94
-0   3    1   17     1.092   108.602   E94
-0   3    1   18     1.120   108.119   E94
-0   3    1   20     0.969   111.830   E94
-0   3    1   22     0.999   110.522   E94
-0   3    1   26     0.742   116.555   E94
-0   3    1   34     1.141   107.871   E94
-0   3    1   37     1.011   109.833   E94
-0   3    1   39     1.136   108.751   E94
-0   3    1   40     1.174   106.941   E94
-0   3    1   41     1.033   108.216   E94
-0   3    1   45     1.221   104.281   E94
-0   3    1   63     1.069   107.077   E94
-0   3    1   64     1.028   109.186   E94
-0   3    1   81     1.167   107.327   E94
-0   4    1    4     0.954   114.186   E94
-0   4    1    5     0.615   111.417   X94
-0   4    1    6     1.273   109.977   E94
-0   4    1    8     1.099   111.063   E94
-0   4    1    9     1.187   106.750   E94
-0   4    1   10     1.117   110.488   E94
-0   4    1   13     1.021   110.047   E94
-0   4    1   15     1.028   112.432   E94
-0   4    1   18     1.187   105.351   E94
-0   4    1   22     1.174   102.556   E94
-0   4    1   26     0.853   108.999   E94
-0   4    1   34     1.148   108.160   E94
-0   4    1   37     0.993   111.424   E94
-0   5    1    5     0.516   108.836   C94
-0   5    1    6     0.781   108.577   C94
-0   5    1    8     0.653   110.297   C94
-0   5    1    9     0.733   109.894   C94
-0   5    1   10     0.740   107.646   C94
-0   5    1   11     0.875   107.897   C94
-0   5    1   12     0.698   108.162   C94
-0   5    1   13     0.613   106.049   E94
-0   5    1   14     0.508   113.019   E94
-0   5    1   15     0.576   109.609   C94
-0   5    1   17     0.634   107.944   X94
-0   5    1   18     0.663   106.855   X94
-0   5    1   19     0.450   113.195   X94
-0   5    1   20     0.706   111.000   C94
-0   5    1   22     0.618   110.380   E94
-0   5    1   25     0.487   109.486   X94
-0   5    1   26     0.466   111.172   X94
-0   5    1   34     0.872   106.224   C94
-0   5    1   35     0.644   125.663   X94
-0   5    1   37     0.627   109.491   C94
-0   5    1   39     0.811   106.299   C94
-0   5    1   40     0.719   109.870   C94
-0   5    1   41     0.525   108.904   C94
-0   5    1   43     0.692   109.083   X94
-0   5    1   45     0.741   105.197   X94
-0   5    1   46     0.719   106.735   X94
-0   5    1   54     0.874   106.973   C94
-0   5    1   55     0.861   108.507   C94
-0   5    1   56     0.814   108.223   C94
-0   5    1   57     0.626   110.420   E94
-0   5    1   58     0.750   105.481   E94
-0   5    1   61     0.710   109.227   X94
-0   5    1   62     0.655   113.035   X94
-0   5    1   63     0.621   110.467   E94
-0   5    1   64     0.622   110.457   E94
-0   5    1   67     0.732   106.474   E94
-0   5    1   68     0.748   103.817   C94
-0   5    1   72     0.547   116.576   X94
-0   5    1   73     0.633   107.153   X94
-0   5    1   78     0.640   109.078   E94
-0   5    1   80     0.684   105.144   E94
-0   5    1   81     0.721   107.870   E94
-0   6    1    6     1.156   111.368   C94
-0   6    1    8     1.333   112.223   E94
-0   6    1    9     1.224   116.950   E94
-0   6    1   10     1.432   108.568   E94
-0   6    1   11     1.593   106.900   E94
-0   6    1   15     1.273   112.012   E94
-0   6    1   17     1.348   108.655   E94
-0   6    1   19     0.906   117.214   E94
-0   6    1   20     1.293   108.202   E94
-0   6    1   22     1.287   108.913   E94
-0   6    1   25     1.171   103.598   E94
-0   6    1   26     0.888   118.433   E94
-0   6    1   34     1.257   114.975   E94
-0   6    1   37     0.878   107.978   C94
-0   6    1   39     1.485   106.464   E94
-0   6    1   40     1.371   110.779   E94
-0   6    1   41     1.333   106.467   E94
-0   6    1   45     1.523   104.438   E94
-0   6    1   57     1.308   108.467   E94
-0   6    1   63     1.351   106.535   E94
-0   6    1   64     1.238   111.308   E94
-0   8    1    8     1.203   110.856   E94
-0   8    1    9     1.133   114.080   E94
-0   8    1   10     1.258   108.683   E94
-0   8    1   12     1.217   107.251   E94
-0   8    1   15     1.120   112.356   E94
-0   8    1   20     1.116   109.353   E94
-0   8    1   25     1.143    98.698   E94
-0   8    1   34     1.138   113.412   E94
-0   8    1   37     1.090   110.992   E94
-0   8    1   39     1.364   104.193   E94
-0   8    1   40     0.964   123.962   E94
-0   8    1   41     1.234   103.868   E94
-0   8    1   43     1.137   113.596   E94
-0   8    1   45     1.583    96.139   E94
-0   8    1   57     1.038   114.266   E94
-0   8    1   63     1.104   110.598   E94
-0   8    1   64     1.156   108.127   E94
-0   9    1   10     1.209   110.720   E94
-0   9    1   12     1.173   109.152   E94
-0   9    1   15     1.024   117.465   E94
-0   9    1   25     1.060   102.432   E94
-0   9    1   37     1.077   111.565   E94
-0   9    1   40     1.084   116.728   E94
-0   9    1   80     1.163   107.509   E94
-0  10    1   10     1.191   111.995   E94
-0  10    1   15     1.161   110.502   E94
-0  10    1   17     1.269   105.509   E94
-0  10    1   20     1.220   104.838   E94
-0  10    1   22     1.132   109.262   E94
-0  10    1   25     1.015   104.822   E94
-0  10    1   37     1.107   110.423   E94
-0  10    1   40     1.264   108.536   E94
-0  10    1   41     1.087   110.961   E94
-0  10    1   57     1.268   103.622   E94
-0  11    1   11     1.638   106.081   C94
-0  11    1   15     1.254   109.517   E94
-0  11    1   20     1.243   107.637   E94
-0  11    1   25     1.244    97.532   E94
-0  11    1   34     1.338   108.669   E94
-0  11    1   35     1.556   110.367   E94
-0  11    1   37     1.151   112.278   E94
-0  11    1   41     1.301   105.053   E94
-0  11    1   45     1.550   100.991   E94
-0  11    1   73     1.303   106.569   E94
-0  11    1   75     0.884   114.378   E94
-0  12    1   12     1.096   110.422   C94
-0  12    1   15     1.146   111.064   E94
-0  12    1   18     1.299   104.827   E94
-0  12    1   19     0.932   108.971   E94
-0  12    1   20     1.081   108.605   E94
-0  12    1   22     1.097   108.028   E94
-0  12    1   25     0.989   106.118   E94
-0  12    1   37     1.076   109.030   E94
-0  12    1   39     1.150   110.359   E94
-0  12    1   45     1.353   101.430   E94
-0  12    1   63     1.071   109.474   E94
-0  12    1   64     1.093   108.338   E94
-0  13    1   13     1.093   111.645   E94
-0  13    1   20     1.084   106.534   E94
-0  13    1   22     1.068   107.469   E94
-0  13    1   45     1.305   101.383   E94
-0  14    1   20     1.021   107.718   E94
-0  15    1   15     1.147   111.896   E94
-0  15    1   25     1.059   103.308   E94
-0  15    1   34     1.222   107.318   E94
-0  15    1   37     1.051   110.959   E94
-0  15    1   40     1.149   111.005   E94
-0  15    1   41     1.263   100.981   E94
-0  15    1   63     1.060   110.596   E94
-0  15    1   64     1.059   110.703   E94
-0  15    1   73     1.289   105.029   E94
-0  17    1   37     1.065   110.049   E94
-0  18    1   20     1.121   107.960   E94
-0  18    1   22     1.283   101.125   E94
-0  18    1   37     1.203   104.390   E94
-0  18    1   45     1.287   105.273   E94
-0  18    1   64     1.093   109.683   E94
-0  19    1   54     0.772   119.506   E94
-0  20    1   20     1.229    99.084   E94
-0  20    1   37     1.052   107.428   E94
-0  20    1   45     1.169   106.335   E94
-0  22    1   22     0.990   111.226   E94
-0  22    1   25     0.885   107.293   E94
-0  22    1   34     1.045   112.940   E94
-0  22    1   37     1.037   108.586   E94
-0  22    1   45     1.182   106.181   E94
-0  25    1   25     0.551   127.138   E94
-0  25    1   34     0.779   119.271   E94
-0  25    1   37     0.784   113.945   E94
-0  25    1   40     1.062   102.417   E94
-0  25    1   58     0.916   110.234   E94
-0  26    1   26     0.625   118.700   E94
-0  34    1   34     1.216   109.167   E94
-0  34    1   37     1.075   111.275   E94
-0  34    1   41     1.048   112.238   E94
-0  34    1   63     1.077   111.412   E94
-0  34    1   73     1.142   110.240   E94
-0  37    1   37     0.986   111.315   E94
-0  37    1   40     1.129   109.188   E94
-0  37    1   43     1.074   111.478   E94
-0  37    1   45     1.259   102.800   E94
-0  37    1   57     0.981   112.047   E94
-0  37    1   64     1.175   102.239   E94
-0  37    1   68     1.100   109.983   E94
-0  37    1   78     1.005   110.638   E94
-0  37    1   81     1.176   107.040   E94
-0  39    1   39     1.260   108.547   E94
-0  40    1   40     1.182   112.005   E94
-0  40    1   55     1.322   105.786   E94
-0  40    1   63     1.032   114.505   E94
-0  40    1   64     1.000   116.376   E94
-0  41    1   41     1.082   105.400   E94
-0  41    1   63     1.061   107.112   E94
-0  41    1   81     1.093   110.553   E94
-0  45    1   45     1.391   102.088   E94
-0   0    2    0     0.000   119.400   0:*-2-* MMFF94 DEF
-1   0    2    0     0.000   118.200   0:*-2-* MMFF94 DEF
-2   0    2    0     0.000   120.800   2::*-2-* MMFF94 DEF
-3   0    2    0     0.000    62.600   3::*-2-* MMFF94 DEF
-6   0    2    0     0.000    60.500   6:*-2-* MMFF94 DEF
-0   1    2    1     0.752   118.043   C94
-0   1    2    2     0.672   122.141   C94
-1   1    2    2     0.684   116.929   C94
-1   1    2    3     0.698   116.104   C94
-0   1    2    4     0.828   125.045   E94
-1   1    2    4     0.846   121.613   E94
-0   1    2    5     0.446   120.108   C94
-0   1    2    6     1.160   115.518   E94
-0   1    2   10     1.015   116.707   E94
-0   1    2   12     0.983   115.343   E94
-0   1    2   13     0.964   115.395   E94
-0   1    2   15     0.939   119.465   E94
-0   1    2   17     0.883   121.868   E94
-0   1    2   18     0.961   117.918   E94
-0   1    2   20     0.880   118.310   E94
-0   1    2   22     0.873   119.114   E94
-0   1    2   30     0.826   124.605   E94
-1   1    2   37     0.721   116.064   C94
-0   1    2   40     0.982   118.515   E94
-0   1    2   45     1.121   109.921   E94
-0   1    2   56     1.006   117.192   E94
-1   1    2   63     0.768   127.945   E94
-1   1    2   64     0.966   113.884   E94
-1   1    2   67     1.115   110.185   E94
-1   2    2    2     0.747   121.550   C94
-2   2    2    2     0.796   126.284   E94
-6   2    2    2     0.173    60.549   E94
-1   2    2    3     0.545   111.297   C94
-2   2    2    3     0.893   118.456   E94
-5   2    2    3     0.184    59.145   E94
-1   2    2    4     0.902   121.053   E94
-2   2    2    4     0.889   119.794   E94
-0   2    2    5     0.535   121.004   C94
-1   2    2    5     0.463   118.442   C94
-0   2    2    6     1.117   121.267   C94
-1   2    2    6     1.204   114.538   E94
-1   2    2    9     0.960   123.536   E94
-2   2    2    9     1.045   116.273   E94
-0   2    2   10     1.003   120.828   E94
-1   2    2   10     1.026   117.324   E94
-0   2    2   11     1.089   119.100   X94
-1   2    2   11     1.090   116.828   E94
-0   2    2   12     0.931   120.132   X94
-1   2    2   12     0.957   117.526   E94
-0   2    2   13     0.867   122.717   E94
-0   2    2   14     0.818   122.584   E94
-1   2    2   14     0.819   122.344   E94
-0   2    2   15     0.931   121.553   E94
-1   2    2   15     0.949   119.466   E94
-0   2    2   17     0.977   117.167   E94
-0   2    2   18     1.044   114.561   E94
-0   2    2   19     0.668   124.721   E94
-0   2    2   20     0.931   117.784   E94
-0   2    2   22     0.809   126.820   E94
-3   2    2   22     0.149    66.165   E94
-0   2    2   25     0.700   123.830   E94
-0   2    2   34     1.066   116.151   E94
-0   2    2   35     0.911   137.103   X94
-1   2    2   37     0.598   117.508   C94
-2   2    2   37     0.817   124.229   E94
-1   2    2   39     0.976   122.360   E94
-0   2    2   40     0.773   126.830   C94
-1   2    2   40     0.976   120.132   E94
-0   2    2   41     0.432   110.442   C94
-0   2    2   43     1.144   111.808   E94
-0   2    2   45     1.194   109.231   X94
-1   2    2   45     1.062   113.984   E94
-0   2    2   46     1.005   121.534   E94
-0   2    2   55     0.995   121.154   E94
-0   2    2   56     1.234   108.879   E94
-0   2    2   62     0.808   135.269   X94
-1   2    2   63     0.948   118.277   E94
-1   2    2   64     0.866   123.528   E94
-2   2    2   64     0.859   121.998   E94
-1   2    2   67     1.132   112.136   E94
-0   2    2   72     0.770   134.269   X94
-1   2    2   81     1.078   116.541   E94
-2   3    2    3     0.853   120.370   E94
-2   3    2    4     0.878   119.739   E94
-1   3    2    5     0.487   117.291   C94
-1   3    2    6     1.142   116.738   E94
-2   3    2    9     1.005   117.648   E94
-1   3    2   10     1.039   115.698   E94
-1   3    2   11     1.150   112.876   E94
-1   3    2   12     0.997   114.732   E94
-1   3    2   13     0.946   116.643   E94
-1   3    2   14     0.891   117.111   E94
-1   3    2   15     1.023   114.635   E94
-1   3    2   20     0.870   119.265   E94
-1   3    2   22     0.816   123.510   E94
-1   3    2   30     1.025   112.209   E94
-1   3    2   34     1.099   111.723   E94
-1   3    2   35     1.141   118.767   E94
-2   3    2   37     0.868   119.758   E94
-1   3    2   40     1.024   116.408   E94
-1   3    2   41     0.855   119.505   E94
-1   3    2   43     1.046   114.257   E94
-1   3    2   45     1.077   112.401   E94
-1   3    2   46     1.066   114.841   E94
-2   4    2    4     0.832   124.158   E94
-0   4    2    5     0.573   121.000   #E94
-1   4    2    5     0.545   120.000   #E94
-2   4    2    9     0.973   120.845   E94
-1   4    2   15     0.906   122.447   E94
-1   4    2   18     0.947   119.537   E94
-1   4    2   30     0.819   126.938   E94
-2   4    2   37     0.864   121.093   E94
-1   4    2   40     1.083   114.355   E94
-1   4    2   45     1.158   109.426   E94
-2   4    2   63     0.860   122.442   E94
-0   5    2    5     0.365   119.523   C94
-0   5    2    6     0.589   108.757   C94
-1   5    2    9     0.643   117.000   #E94
-0   5    2   10     0.667   114.859   E94
-0   5    2   11     0.795   108.186   X94
-0   5    2   12     0.622   110.650   X94
-0   5    2   13     0.566   113.513   E94
-0   5    2   15     0.546   119.562   E94
-0   5    2   17     0.492   124.000   #E94
-0   5    2   18     0.548   119.053   E94
-0   5    2   22     0.534   120.000   #E94
-0   5    2   25     0.395   124.000   #E94
-0   5    2   30     0.572   120.000   #E94
-0   5    2   35     0.682   124.164   X94
-1   5    2   37     0.491   117.423   C94
-1   5    2   39     0.655   115.724   E94
-0   5    2   40     0.568   112.322   C94
-0   5    2   41     0.294   123.706   C94
-0   5    2   45     0.728   107.774   X94
-0   5    2   55     0.651   116.000   #E94
-0   5    2   62     0.568   125.344   X94
-1   5    2   63     0.550   120.000   #E94
-1   5    2   64     0.546   120.000   #E94
-0   5    2   72     0.531   122.009   X94
-1   5    2   81     0.665   115.000   #E94
-1   6    2    9     1.214   120.520   E94
-0   6    2   10     1.311   115.921   E94
-0   6    2   22     1.080   120.560   E94
-0   6    2   35     1.172   132.391   E94
-1   6    2   37     1.198   114.441   E94
-0   6    2   40     1.239   119.073   E94
-0   6    2   45     1.637   102.438   E94
-1   9    2   10     1.098   119.802   E94
-1   9    2   15     0.915   127.574   E94
-2   9    2   37     0.981   119.536   E94
-1   9    2   40     0.922   130.521   E94
-0  10    2   12     1.144   112.723   E94
-0  10    2   15     1.078   117.519   E94
-0  10    2   25     1.144   100.818   E94
-1  10    2   37     1.021   117.139   E94
-0  10    2   40     0.988   126.034   E94
-0  10    2   41     0.951   120.000   E94
-0  12    2   12     1.012   119.105   E94
-0  12    2   17     1.110   114.206   E94
-0  12    2   18     1.201   110.553   E94
-0  12    2   19     0.704   126.646   E94
-0  12    2   20     0.903   120.563   E94
-0  12    2   30     0.892   122.753   E94
-1  12    2   37     0.976   116.136   E94
-0  12    2   45     1.076   115.543   E94
-0  13    2   18     1.132   113.616   E94
-0  15    2   15     0.996   123.027   E94
-0  15    2   35     0.950   133.654   E94
-1  15    2   37     1.007   115.757   E94
-0  15    2   40     0.895   128.924   E94
-0  17    2   17     1.051   117.955   E94
-1  18    2   37     1.183   106.608   E94
-0  22    2   22     0.841   122.108   E94
-3  22    2   22     0.180    58.963   E94
-1  22    2   37     0.806   124.693   E94
-1  30    2   37     0.849   123.816   E94
-1  35    2   37     0.991   128.032   E94
-0  40    2   40     0.949   128.436   E94
-0  40    2   56     1.072   120.987   E94
-1  40    2   63     0.922   124.268   E94
-1  40    2   64     0.955   121.881   E94
-0  40    2   72     0.820   135.317   E94
-0  45    2   45     1.284   108.095   E94
-2  64    2   64     0.888   120.342   E94
-0   0    3    0     0.000   117.300   0:*-3-* MMFF94 DEF
-1   0    3    0     0.000   115.800   1:*-3-* MMFF94 DEF
-4   0    3    0     0.000    90.800   4:*-3-* MMFF94 DEF
-7   0    3    0     0.000    91.100   7:*-3-* MMFF94 DEF
-8   0    3    0     0.000    88.900   7:*-3-* MMFF94 DEF
-0   1    3    1     1.151   118.016   C94
-1   1    3    2     1.106   116.853   C94
-1   1    3    3     1.214   114.612   C94
-0   1    3    5     0.808   117.280   C94
-0   1    3    6     1.043   109.716   C94
-0   1    3    7     0.938   124.410   C94
-0   1    3    9     0.978   119.788   E94
-1   1    3    9     1.038   115.132   E94
-0   1    3   10     0.984   112.735   C94
-0   1    3   12     1.007   113.972   E94
-0   1    3   15     1.024   113.612   E94
-0   1    3   16     0.949   119.986   E94
-0   1    3   18     0.732   134.097   E94
-0   1    3   20     0.830   120.312   E94
-0   1    3   22     0.928   115.001   E94
-0   1    3   35     1.058   122.808   E94
-1   1    3   37     1.051   115.191   C94
-1   1    3   39     1.178   107.895   E94
-0   1    3   40     0.979   118.457   E94
-0   1    3   41     0.897   116.681   E94
-0   1    3   43     1.046   113.731   X94
-0   1    3   45     1.132   109.019   E94
-0   1    3   51     1.160   116.573   X94
-0   1    3   53     1.052   115.065   X94
-0   1    3   54     1.135   111.322   E94
-1   1    3   58     1.162   108.129   E94
-0   1    3   62     1.119   111.523   E94
-1   1    3   63     0.909   117.001   E94
-1   1    3   64     0.887   118.253   E94
-0   1    3   67     1.142   110.666   E94
-0   1    3   74     1.010   116.851   X94
-0   1    3   75     0.646   128.037   X94
-2   2    3    2     0.976   112.562   E94
-6   2    3    2     0.157    62.792   E94
-2   2    3    3     0.957   113.239   E94
-1   2    3    5     0.901   115.350   C94
-1   2    3    6     0.932   106.510   C94
-1   2    3    7     0.936   122.623   C94
-1   2    3    9     0.831   122.253   C94
-2   2    3    9     1.120   111.408   E94
-1   2    3   10     1.042   111.721   C94
-1   2    3   12     0.901   120.769   E94
-1   2    3   15     1.057   112.105   E94
-1   2    3   16     0.881   124.850   E94
-1   2    3   22     0.969   113.027   E94
-1   2    3   25     0.853   109.794   E94
-2   2    3   37     0.973   112.935   E94
-2   2    3   39     1.197   107.592   E94
-1   2    3   40     0.910   123.437   E94
-1   2    3   43     1.105   111.169   E94
-1   2    3   53     1.082   114.032   E94
-1   2    3   54     1.012   118.588   E94
-1   2    3   55     1.186   107.278   E94
-1   2    3   56     1.151   108.909   E94
-2   2    3   63     0.918   116.947   E94
-2   2    3   64     1.033   110.084   E94
-1   2    3   67     1.022   117.597   E94
-2   3    3    3     0.822   121.775   E94
-8   3    3    3     1.280    89.965   E94
-1   3    3    5     0.943   113.762   C94
-1   3    3    6     0.935   103.030   C94
-1   3    3    7     0.919   117.024   C94
-1   3    3    9     1.050   115.704   E94
-1   3    3   10     1.129   110.421   E94
-1   3    3   12     1.053   111.492   E94
-1   3    3   15     1.390    97.562   E94
-1   3    3   16     1.092   111.888   E94
-1   3    3   20     0.977   110.910   E94
-1   3    3   22     1.010   110.295   E94
-8   3    3   30     1.353    87.789   E94
-2   3    3   37     0.932   114.949   E94
-2   3    3   39     1.237   105.384   E94
-1   3    3   40     1.003   117.124   E94
-1   3    3   41     0.790   124.361   E94
-1   3    3   45     0.919   121.023   E94
-1   3    3   53     1.170   109.169   E94
-2   3    3   63     0.981   112.685   E94
-2   3    3   64     0.880   118.840   E94
-1   3    3   67     1.119   111.860   E94
-1   4    3    6     1.269   111.750   E94
-1   4    3    7     1.126   120.852   E94
-1   4    3    9     1.192   109.833   E94
-2   4    3   37     0.964   114.081   E94
-0   5    3    5     0.594   116.699   C94
-0   5    3    6     0.819   108.253   C94
-0   5    3    7     0.670   123.439   C94
-0   5    3    9     0.623   119.491   C94
-1   5    3    9     0.638   117.168   E94
-0   5    3   10     0.874   111.761   C94
-0   5    3   16     0.522   124.405   E94
-1   5    3   37     0.564   116.400   E94
-0   5    3   40     0.959   111.684   C94
-0   5    3   53     0.644   118.000   #E94
-0   5    3   54     0.816   115.471   C94
-1   5    3   63     0.559   118.000   #E94
-1   5    3   64     0.566   117.000   #E94
-0   5    3   67     0.700   113.698   E94
-0   6    3    6     1.678   109.094   E94
-0   6    3    7     1.155   124.425   C94
-0   6    3    9     1.275   119.478   E94
-1   6    3    9     1.416   111.868   E94
-0   6    3   10     1.405   112.187   E94
-0   6    3   16     1.269   116.317   E94
-0   6    3   20     1.182   113.581   E94
-4   6    3   20     1.495    93.130   E94
-0   6    3   22     1.276   110.826   E94
-7   6    3   30     1.530    93.191   E94
-1   6    3   37     0.808   102.881   C94
-1   6    3   39     1.611   104.655   E94
-0   6    3   40     1.371   113.565   E94
-0   6    3   41     1.477   102.658   E94
-0   6    3   43     1.330   114.183   E94
-0   6    3   48     1.315   115.328   E94
-0   6    3   51     1.409   120.427   E94
-0   6    3   54     1.495   110.510   E94
-0   6    3   62     1.421   112.542   E94
-1   6    3   63     1.339   109.082   E94
-1   6    3   64     1.267   111.993   E94
-1   6    3   80     1.256   113.698   E94
-1   7    3    9     1.147   127.084   E94
-0   7    3   10     0.907   127.152   C94
-0   7    3   12     0.984   130.049   E94
-0   7    3   15     1.101   123.313   E94
-0   7    3   20     0.713   129.492   C94
-0   7    3   22     1.093   121.851   E94
-1   7    3   30     0.972   129.010   E94
-1   7    3   37     0.734   119.968   C94
-1   7    3   39     1.352   116.727   E94
-0   7    3   41     1.281   112.087   E94
-0   7    3   43     1.163   124.549   X94
-0   7    3   48     1.114   127.879   E94
-1   7    3   54     1.288   114.184   E94
-0   7    3   55     1.258   120.056   E94
-0   7    3   56     1.175   123.854   E94
-1   7    3   58     1.323   117.081   E94
-0   7    3   62     1.129   129.349   E94
-1   7    3   63     1.036   126.456   E94
-1   7    3   64     1.071   124.133   E94
-1   7    3   78     0.955   132.047   E94
-1   9    3    9     1.119   120.094   E94
-2   9    3    9     1.021   124.131   E94
-0   9    3   10     1.105   120.697   E94
-1   9    3   10     1.154   116.608   E94
-0   9    3   12     1.056   118.046   E94
-0   9    3   15     1.036   119.679   E94
-1   9    3   15     1.042   118.787   E94
-1   9    3   16     0.936   127.665   E94
-0   9    3   17     1.035   117.902   E94
-0   9    3   18     1.121   114.698   E94
-0   9    3   20     0.951   120.437   E94
-0   9    3   22     1.040   116.861   E94
-0   9    3   25     0.955   109.442   E94
-0   9    3   35     1.054   134.470   E94
-1   9    3   37     0.997   119.569   E94
-2   9    3   37     1.060   114.740   E94
-0   9    3   40     0.844   128.078   C94
-1   9    3   40     1.018   124.152   E94
-0   9    3   41     1.114   112.513   E94
-0   9    3   45     1.497   102.140   E94
-2   9    3   54     1.244   108.056   E94
-1   9    3   57     1.038   118.096   E94
-1   9    3   63     1.004   120.054   E94
-1   9    3   64     1.053   117.060   E94
-1   9    3   80     0.959   124.150   E94
-0  10    3   10     1.612   114.923   C94
-0  10    3   15     1.167   112.206   E94
-0  10    3   16     1.005   123.150   E94
-0  10    3   18     1.299   106.052   E94
-0  10    3   20     1.019   115.213   E94
-4  10    3   20     1.338    92.724   E94
-0  10    3   22     1.076   113.651   E94
-7  10    3   30     1.438    90.508   E94
-0  10    3   35     1.223   122.649   E94
-1  10    3   37     1.101   112.495   E94
-1  10    3   39     1.434   104.419   E94
-0  10    3   40     1.093   119.697   E94
-0  10    3   43     1.144   115.929   E94
-0  10    3   51     1.375   114.685   E94
-0  10    3   55     1.286   109.590   E94
-0  10    3   56     1.200   113.168   E94
-1  10    3   63     1.075   114.623   E94
-1  10    3   64     1.098   113.233   E94
-1  10    3   78     1.182   109.543   E94
-0  11    3   40     1.296   113.244   E94
-0  11    3   75     0.850   120.964   E94
-0  12    3   40     1.095   115.284   E94
-1  12    3   63     0.965   117.217   E94
-0  12    3   74     1.110   116.502   E94
-0  15    3   15     1.109   115.620   E94
-0  15    3   16     0.981   124.329   E94
-0  15    3   17     1.191   110.607   E94
-0  15    3   18     1.061   118.034   E94
-4  15    3   20     1.345    91.041   E94
-1  15    3   30     1.026   113.753   E94
-1  15    3   37     1.037   113.305   E94
-0  15    3   40     1.066   117.388   E94
-1  15    3   57     0.896   122.260   E94
-0  15    3   67     1.407   102.583   E94
-0  15    3   74     1.076   119.117   E94
-1  16    3   30     0.991   117.695   E94
-0  16    3   35     1.030   130.230   E94
-1  16    3   37     0.934   121.415   E94
-1  16    3   39     1.004   123.196   E94
-0  16    3   62     0.963   126.347   E94
-1  16    3   63     1.006   117.454   E94
-1  16    3   64     1.064   114.110   E94
-0  17    3   17     0.939   123.528   E94
-1  18    3   37     0.948   118.188   E94
-4  20    3   20     1.495    94.800   C94
-4  20    3   22     1.286    89.459   E94
-7  20    3   37     1.282    89.733   E94
-4  20    3   43     1.384    90.526   E94
-0  22    3   22     0.932   115.334   E94
-4  22    3   22     1.496    83.915   E94
-1  22    3   37     0.940   114.995   E94
-1  25    3   37     0.677   123.404   E94
-0  25    3   67     0.661   131.520   E94
-2  37    3   37     0.933   115.566   E94
-1  37    3   40     0.987   118.790   E94
-1  37    3   41     0.864   119.565   E94
-1  37    3   43     1.125   110.383   X94
-1  37    3   45     1.120   110.268   E94
-1  37    3   54     1.033   117.645   E94
-1  37    3   62     1.085   114.132   E94
-2  37    3   63     0.934   116.163   E94
-2  37    3   64     0.955   114.701   E94
-1  37    3   67     1.084   114.460   E94
-2  39    3   39     1.231   112.582   E94
-0  40    3   40     1.146   117.002   C94
-1  40    3   63     0.888   126.089   E94
-1  40    3   64     1.145   110.889   E94
-0  40    3   75     0.790   122.163   E94
-0  45    3   53     1.382   105.849   E94
-1  55    3   64     1.267   104.747   E94
-2  64    3   64     0.989   113.280   E94
-0   0    4    0     0.000   180.000   0:*-4-* MMFF94 DEF
-1   0    4    0     0.000   180.000   1:*-4-* MMFF94 DEF
-0   1    4    4     0.423   180.000   E94
-0   1    4   42     0.463   180.000   E94
-0   2    4    2     0.442   180.000   E94
-1   2    4    4     0.432   180.000   E94
-0   2    4   30     0.444   180.000   E94
-1   2    4   42     0.474   180.000   E94
-1   3    4    4     0.427   180.000   E94
-1   3    4   42     0.469   180.000   E94
-0   4    4    5     0.281   180.000   E94
-0   4    4    6     0.551   180.000   E94
-0   4    4   10     0.486   180.000   E94
-1   4    4   37     0.430   180.000   E94
-0   7    4    9     0.648   180.000   E94
-1   9    4   42     0.537   180.000   E94
-0  15    4   42     0.487   180.000   E94
-0  20    4   42     0.469   180.000   E94
-0  22    4   42     0.472   180.000   E94
-1  37    4   42     0.472   180.000   E94
-0  42    4   43     0.541   180.000   E94
-1  42    4   63     0.474   180.000   E94
-1  42    4   64     0.473   180.000   E94
-0   0    6    0     0.000   110.400   0:*-6-* MMFF94 DEF
-3   0    6    0     0.000    57.900   3::*-6-* MMFF94 DEF
-4   0    6    0     0.000    90.200   4:*-6-* MMFF94 DEF
-0   1    6    1     1.197   106.926   C94
-0   1    6    2     0.967   103.614   C94
-0   1    6    3     0.923   108.055   C94
-0   1    6    6     1.884   103.905   E94
-0   1    6    8     1.629   105.422   E94
-0   1    6    9     1.628   106.496   E94
-0   1    6   10     1.656   105.317   E94
-0   1    6   15     1.480   111.230   E94
-0   1    6   17     1.493   111.951   E94
-0   1    6   18     1.370   116.346   E94
-0   1    6   19     1.093   114.943   E94
-0   1    6   20     1.316   112.833   E94
-0   1    6   21     0.793   106.503   C94
-0   1    6   22     1.391   109.759   E94
-0   1    6   25     1.095   115.581   X94
-0   1    6   26     1.170   112.081   E94
-0   1    6   37     1.075   102.846   C94
-0   1    6   40     1.719   103.733   E94
-0   1    6   41     1.454   109.046   E94
-0   1    6   43     1.642   105.462   E94
-0   1    6   45     1.642   105.875   X94
-0   1    6   63     1.449   109.545   E94
-0   1    6   64     1.512   106.848   E94
-0   2    6    2     1.354   113.339   E94
-0   2    6    3     0.671    98.438   C94
-0   2    6   18     1.365   117.169   E94
-0   2    6   25     1.025   120.078   E94
-0   2    6   29     0.816   105.727   C94
-0   2    6   37     1.418   110.694   E94
-0   2    6   57     1.341   114.785   E94
-0   3    6    3     1.455   110.067   E94
-0   3    6    4     1.409   112.404   E94
-0   3    6    8     1.648   105.872   E94
-0   3    6   10     1.596   108.437   E94
-0   3    6   18     1.274   121.468   E94
-0   3    6   19     1.019   119.840   E94
-0   3    6   20     1.379   111.381   E94
-4   3    6   20     1.748    91.216   E94
-0   3    6   22     1.328   113.491   E94
-0   3    6   24     0.583   111.948   C94
-0   3    6   25     1.006   121.410   E94
-0   3    6   29     0.876   111.417   E94
-0   3    6   37     0.614    95.300   C94
-0   3    6   64     1.424   111.483   E94
-0   4    6   18     1.423   115.233   E94
-0   6    6   21     1.362    95.697   E94
-0   8    6   21     0.832    99.409   C94
-0   9    6   21     1.115   101.592   E94
-0  10    6   21     0.923    99.688   C94
-0  18    6   18     1.334   125.242   E94
-0  18    6   33     0.812   115.364   X94
-0  18    6   37     1.429   114.473   E94
-0  18    6   39     1.558   114.152   E94
-0  18    6   43     1.710   108.479   E94
-0  19    6   19     0.642   141.096   E94
-0  19    6   21     0.597   118.204   X94
-0  19    6   37     0.941   124.421   E94
-4  20    6   20     1.339    89.100   C94
-0  20    6   21     0.944   104.587   E94
-0  20    6   37     1.394   110.394   E94
-0  21    6   40     1.124   101.417   E94
-0  21    6   43     1.058   103.253   E94
-0  21    6   54     1.175   100.000   #E94
-0  21    6   55     1.139   101.000   #E94
-3  22    6   22     0.242    58.680   E94
-3  22    6   43     0.279    57.087   E94
-0  24    6   25     0.607   118.533   X94
-0  25    6   25     0.777   129.375   E94
-0  25    6   37     1.099   115.923   E94
-0  26    6   37     1.090   116.692   E94
-0  29    6   30     0.986   108.000   #E94
-0  29    6   37     0.726   105.409   C94
-0  29    6   64     0.923   108.922   E94
-0  37    6   37     1.462   108.967   E94
-0  37    6   58     1.607   108.274   E94
-0   0    8    0     0.000   110.400   0:*-8-* MMFF94 DEF
-3   0    8    0     0.000    58.500   3::*-8-* MMFF94 DEF
-4   0    8    0     0.000    95.000   4:*-8-* MMFF94 DEF
-0   1    8    1     1.090   107.018   C94
-0   1    8    6     1.297   102.829   C94
-0   1    8    8     1.347   105.708   E94
-0   1    8    9     1.182   114.240   E94
-0   1    8   10     1.307   108.079   E94
-0   1    8   15     1.085   118.283   E94
-0   1    8   17     1.096   117.478   E94
-0   1    8   19     0.779   122.759   E94
-0   1    8   20     1.221   105.873   E94
-0   1    8   22     1.147   109.200   E94
-0   1    8   23     0.763   109.062   C94
-0   1    8   25     0.865   117.482   E94
-0   1    8   26     0.926   112.630   E94
-0   1    8   40     1.363   105.609   E94
-0   1    8   45     1.266   110.149   E94
-0   1    8   46     1.265   111.092   E94
-0   6    8    6     1.776   107.296   E94
-0   6    8   17     1.664   105.334   E94
-0   6    8   22     1.456   107.100   E94
-0   6    8   23     0.861   100.510   C94
-3   8    8    8     0.230    60.000   E94
-0   8    8   23     0.792   108.917   E94
-0   8    8   25     1.068   110.595   E94
-0   8    8   26     1.047   110.816   E94
-0   9    8   23     0.832   108.864   E94
-4  10    8   20     1.805    84.690   E94
-0  10    8   23     0.846   106.788   E94
-0  12    8   22     1.227   107.439   E94
-0  15    8   19     0.845   125.674   E94
-4  17    8   17     1.198   110.056   E94
-0  17    8   23     0.647   116.842   E94
-0  19    8   23     0.542   112.000   #E94
-4  20    8   20     1.103    90.370   C94
-0  20    8   23     0.684   113.359   C94
-3  22    8   22     0.209    57.087   E94
-0  22    8   23     0.697   110.033   E94
-0  22    8   25     0.896   115.361   E94
-0  23    8   23     0.595   105.998   C94
-0  23    8   25     0.510   117.000   #E94
-0  23    8   26     0.553   110.959   E94
-0  23    8   34     0.808   109.000   #E94
-0  23    8   39     0.757   111.820   E94
-0  23    8   40     0.819   108.120   E94
-0  23    8   43     0.857   106.222   E94
-0  23    8   55     0.868   106.000   #E94
-0  23    8   56     0.876   105.092   E94
-0   0    9    0     0.000   111.500   0:*-9-* MMFF94 DEF
-1   0    9    0     0.000   109.100   1:*-9-* MMFF94 DEF
-0   1    9    3     0.878   106.409   C94
-0   1    9    9     1.306   110.005   E94
-0   1    9   53     1.216   113.995   X94
-0   1    9   67     1.391   106.413   E94
-1   2    9    3     1.242   109.856   E94
-1   2    9    9     1.306   112.528   E94
-1   3    9    3     1.204   111.488   E94
-1   3    9    4     1.194   113.272   E94
-0   3    9    6     1.579   106.872   E94
-0   3    9    8     1.386   108.822   E94
-1   3    9    9     1.390   108.355   E94
-0   3    9   10     1.365   109.548   E94
-0   3    9   12     1.373   103.303   E94
-0   3    9   15     1.265   110.780   E94
-0   3    9   18     1.205   114.743   E94
-0   3    9   20     1.198   109.751   E94
-0   3    9   25     0.873   119.927   E94
-0   3    9   27     0.818   108.779   C94
-0   3    9   34     1.355   108.199   E94
-0   3    9   35     1.511   109.907   E94
-1   3    9   37     1.185   111.663   E94
-1   3    9   39     1.396   108.538   E94
-0   3    9   40     1.365   109.440   E94
-0   3    9   41     1.169   112.551   E94
-0   3    9   45     1.369   109.796   E94
-1   3    9   53     1.351   110.578   E94
-1   3    9   54     1.643    98.943   E94
-0   3    9   55     1.431   106.195   E94
-0   3    9   56     1.375   109.289   E94
-1   3    9   57     1.125   115.780   E94
-1   3    9   63     1.247   109.989   E94
-1   3    9   64     1.302   106.461   E94
-1   3    9   78     1.323   106.641   E94
-1   3    9   81     1.567   101.581   E94
-0   4    9   19     0.456   161.741   E94
-1   4    9   67     1.402   108.868   E94
-0   6    9   67     1.794   105.043   E94
-0   9    9   10     1.518   109.154   E94
-1   9    9   37     1.397   108.014   E94
-0   9    9   40     1.594   106.413   E94
-0   9    9   62     1.390   114.417   E94
-1   9    9   63     1.320   112.325   E94
-1   9    9   64     1.352   109.711   E94
-1  37    9   53     1.343   110.162   E94
-1  37    9   67     1.296   111.871   E94
-0  40    9   67     1.538   108.056   E94
-1  53    9   64     1.318   111.149   E94
-0   0   10    0     0.000   117.500   0:*-10-* MMFF94 DEF
-3   0   10    0     0.000    58.900   3::*-10-* MMFF94 DEF
-4   0   10    0     0.000    92.900   4:*-10-* MMFF94 DEF
-0   1   10    1     1.117   117.909   C94
-0   1   10    2     1.004   118.916   E94
-0   1   10    3     0.821   119.600   C94
-0   1   10    6     1.179   108.865   C94
-0   1   10    8     1.137   116.189   E94
-0   1   10    9     1.132   117.005   E94
-0   1   10   10     1.247   111.009   E94
-0   1   10   17     1.014   122.388   E94
-0   1   10   20     0.960   119.679   E94
-0   1   10   25     0.745   125.390   E94
-0   1   10   28     0.552   120.066   C94
-0   1   10   37     1.038   116.332   E94
-0   1   10   39     1.060   120.838   E94
-0   1   10   40     1.194   113.314   E94
-0   1   10   41     1.031   118.033   E94
-0   1   10   45     1.268   109.599   E94
-0   1   10   63     0.949   122.185   E94
-0   1   10   64     0.960   121.315   E94
-0   2   10    2     1.146   112.878   E94
-0   2   10    3     1.000   120.703   E94
-0   2   10    6     1.405   111.609   E94
-0   2   10   20     1.132   111.544   E94
-0   2   10   28     0.638   118.553   E94
-0   2   10   37     0.977   121.506   E94
-0   3   10    3     0.709   120.274   C94
-0   3   10    4     0.864   130.236   E94
-0   3   10    6     0.960   110.133   C94
-0   3   10    8     1.168   116.075   E94
-4   3   10    8     1.527    93.608   E94
-0   3   10    9     1.174   116.443   E94
-0   3   10   10     1.184   115.377   E94
-0   3   10   13     0.998   118.867   E94
-0   3   10   14     0.871   124.162   E94
-0   3   10   15     1.076   118.969   E94
-0   3   10   17     1.132   116.612   E94
-0   3   10   20     0.936   122.540   E94
-4   3   10   20     1.371    93.349   E94
-0   3   10   22     0.975   120.929   E94
-0   3   10   25     0.794   122.157   E94
-0   3   10   26     0.848   117.912   E94
-0   3   10   28     0.575   120.277   C94
-0   3   10   34     1.251   112.201   E94
-0   3   10   35     1.395   112.633   E94
-0   3   10   37     1.023   118.596   E94
-0   3   10   40     1.216   113.680   E94
-0   3   10   41     1.098   115.913   E94
-0   3   10   45     1.212   113.447   E94
-0   3   10   63     1.091   115.381   E94
-0   3   10   64     1.048   117.574   E94
-0   4   10   20     0.816   131.702   E94
-0   6   10   28     0.829   113.214   E94
-0   6   10   37     1.393   111.476   E94
-0   8   10   28     0.703   117.160   E94
-0   8   10   37     1.167   115.599   E94
-0   9   10   26     0.847   123.206   E94
-0   9   10   28     0.751   114.501   E94
-0   9   10   37     1.222   113.553   E94
-0   9   10   39     1.310   115.309   E94
-0  10   10   28     0.735   114.715   E94
-0  10   10   41     1.237   113.743   E94
-0  15   10   28     0.614   119.033   E94
-4  20   10   20     1.381    91.694   E94
-0  20   10   28     0.555   123.394   E94
-0  20   10   37     1.006   117.703   E94
-3  22   10   22     0.202    58.894   E94
-0  22   10   28     0.605   119.583   E94
-0  25   10   28     0.447   122.785   E94
-0  28   10   28     0.435   115.630   C94
-0  28   10   34     0.757   113.000   #E94
-0  28   10   35     0.836   114.000   #E94
-0  28   10   37     0.628   118.227   E94
-0  28   10   40     0.754   113.000   #E94
-0  28   10   41     0.560   128.067   E94
-0  28   10   63     0.640   118.099   E94
-0  28   10   64     0.643   117.575   E94
-0  37   10   40     1.232   112.412   E94
-0   0   15    0     0.000    97.900   0:*-15-* MMFF94 DEF
-4   0   15    0     0.000    80.200   4:*-15-* MMFF94 DEF
-0   1   15    1     1.654    97.335   C94
-0   1   15    2     1.321    97.853   E94
-0   1   15    3     1.325    97.326   E94
-0   1   15    4     1.344    97.370   E94
-0   1   15    9     1.725    89.814   E94
-0   1   15   15     1.377   100.316   C94
-0   1   15   18     1.309   101.641   E94
-0   1   15   19     1.007   102.069   E94
-0   1   15   20     1.366    94.913   E94
-0   1   15   22     1.268    99.768   E94
-0   1   15   25     0.967   104.732   E94
-0   1   15   30     1.379    95.613   E94
-0   1   15   37     1.439    97.111   C94
-0   1   15   40     1.555    94.643   E94
-0   1   15   57     1.301    98.686   E94
-0   1   15   63     1.304    98.330   E94
-0   1   15   64     1.306    98.066   E94
-0   1   15   71     0.931    96.494   C94
-0   2   15    2     1.434    95.108   E94
-0   2   15    3     1.318    98.813   E94
-0   2   15    4     1.426    95.780   E94
-0   2   15   15     1.457    97.789   E94
-0   2   15   37     1.362    96.942   E94
-0   2   15   43     1.709    90.872   E94
-0   3   15    3     1.402    95.424   E94
-0   3   15    6     1.804    94.075   E94
-0   3   15   15     1.403    99.399   E94
-4   3   15   20     1.666    79.842   E94
-0   3   15   37     1.308    98.541   E94
-0   3   15   63     1.390    96.051   E94
-0   3   15   71     0.830    97.000   #E94
-0   6   15   37     1.679    97.231   E94
-0   8   15    8     1.444   105.143   E94
-0   8   15   37     1.446    98.976   E94
-0   9   15    9     1.626    98.524   E94
-0   9   15   64     1.504    97.105   E94
-0  10   15   15     1.415   103.715   E94
-0  12   15   37     1.428    97.534   E94
-0  15   15   15     1.413   104.893   E94
-0  15   15   18     1.563    99.173   E94
-0  15   15   37     1.361   100.790   E94
-0  15   15   64     1.332   102.040   E94
-0  15   15   71     0.787    99.239   C94
-4  20   15   30     1.978    73.428   E94
-0  20   15   37     1.361    95.589   E94
-0  25   15   25     0.947    99.505   E94
-4  25   15   25     1.030    87.982   E94
-0  25   15   26     1.002    96.851   E94
-0  25   15   37     1.172    95.428   E94
-0  26   15   37     1.144    96.710   E94
-4  30   15   30     1.732    79.546   E94
-0  37   15   37     1.295    98.802   E94
-0  37   15   63     1.379    96.197   E94
-0  37   15   64     1.286    99.423   E94
-0  37   15   71     0.813    96.222   C94
-0  71   15   71     0.734    93.377   C94
-0   0   17    0     0.000    99.400   0:*-17-* MMFF94 DEF
-4   0   17    0     0.000    78.400   4:*-17-* MMFF94 DEF
-0   1   17    1     1.415    93.266   X94
-0   1   17    2     1.387    94.732   E94
-0   1   17    3     1.430    92.852   E94
-0   1   17    6     1.863    92.132   E94
-0   1   17    7     1.408   107.104   X94
-0   1   17    8     1.661    91.498   E94
-0   1   17   10     1.547    94.839   E94
-0   1   17   20     1.453    91.368   E94
-0   1   17   22     1.423    92.591   E94
-0   1   17   37     1.376    94.911   E94
-0   2   17    2     1.313    97.901   E94
-0   2   17    7     1.478   105.412   E94
-0   2   17   43     1.207   108.882   E94
-0   3   17    7     1.513   103.431   E94
-0   6   17    6     2.164    97.766   E94
-0   6   17    7     1.850   107.431   E94
-0   7   17    8     1.438   113.808   E94
-0   7   17   10     1.525   110.549   E94
-0   7   17   20     1.442   104.737   E94
-0   7   17   22     1.449   104.928   E94
-0   7   17   37     1.500   104.313   E94
-4   8   17   20     1.891    78.354   E94
-0   8   17   37     1.687    91.169   E94
-0  37   17   37     1.487    91.633   E94
-0   0   18    0     0.000   104.600   0:*-18-* MMFF94 DEF
-4   0   18    0     0.000    80.300   4:*-18-* MMFF94 DEF
-0   1   18    1     1.230   101.166   X94
-0   1   18    2     1.264   100.420   E94
-0   1   18    3     1.242   100.883   E94
-0   1   18    6     1.744    95.671   X94
-0   1   18    9     1.438    99.465   E94
-0   1   18   20     1.224   101.315   E94
-0   1   18   22     1.207   101.417   E94
-0   1   18   32     1.446   107.066   X94
-0   1   18   37     1.234   101.070   E94
-0   1   18   43     1.449    98.014   X94
-0   1   18   48     1.277   106.586   X94
-0   1   18   62     1.374   102.402   X94
-0   2   18    2     1.254   101.492   E94
-0   2   18    6     1.664    98.668   E94
-0   2   18    9     1.539    96.849   E94
-0   2   18   32     1.422   108.979   E94
-0   2   18   37     1.263   100.489   E94
-0   2   18   48     1.083   116.668   E94
-0   3   18    9     1.418   100.361   E94
-0   3   18   32     1.557   103.453   E94
-0   3   18   43     1.350   101.747   E94
-0   6   18    6     1.922   103.052   X94
-0   6   18    9     1.916    97.446   E94
-0   6   18   32     1.837   108.063   X94
-0   6   18   37     1.528   102.229   E94
-0   6   18   43     1.644   103.815   E94
-0   9   18   12     1.464   101.180   E94
-0   9   18   32     1.583   109.945   E94
-0   9   18   37     1.358   102.378   E94
-0   9   18   43     1.323   109.227   E94
-0  12   18   32     1.584   103.959   E94
-0  12   18   37     1.376    98.976   E94
-0  15   18   32     1.497   107.170   E94
-0  15   18   37     1.324   101.399   E94
-0  20   18   32     1.383   109.292   E94
-0  20   18   37     1.108   106.508   E94
-4  20   18   43     1.831    80.297   E94
-0  22   18   32     1.465   105.247   E94
-0  32   18   32     1.569   120.924   X94
-0  32   18   37     1.497   105.280   X94
-0  32   18   39     1.804   101.600   X94
-0  32   18   43     1.569   108.548   X94
-0  32   18   48     1.229   126.841   X94
-0  32   18   55     1.509   112.548   E94
-0  32   18   58     1.592   106.139   E94
-0  32   18   62     1.326   121.426   X94
-0  32   18   63     1.571   103.212   E94
-0  32   18   64     1.634   101.771   E94
-0  32   18   80     1.400   110.401   E94
-0  37   18   37     1.157   104.380   E94
-0  37   18   39     1.404    99.854   X94
-0  37   18   43     1.416    99.200   X94
-0  37   18   48     1.330   104.466   E94
-0  37   18   55     1.397   100.926   E94
-0  37   18   62     1.178   110.665   E94
-0  37   18   63     1.202   102.735   E94
-0  43   18   43     1.545    99.905   X94
-0  43   18   64     1.285   104.868   E94
-0   0   19    0     0.000   108.700   0:*-19-* MMFF94 DEF
-4   0   19    0     0.000    89.900   4:*-19-* MMFF94 DEF
-0   1   19    1     0.616   113.339   E94
-0   1   19    5     0.390   110.795   X94
-0   1   19    6     0.777   113.958   X94
-0   1   19    8     0.716   111.521   E94
-0   1   19    9     0.779   106.380   E94
-0   1   19   12     0.729   108.947   X94
-0   1   19   20     0.656   108.828   E94
-0   1   19   40     0.754   108.858   E94
-0   1   19   63     0.699   106.924   E94
-0   1   19   75     0.530   111.633   E94
-0   2   19   12     0.819   102.981   E94
-0   5   19    5     0.258   108.699   X94
-0   5   19    6     0.520   109.677   X94
-0   5   19    8     0.461   109.070   E94
-0   5   19   12     0.446   106.756   X94
-0   6   19    6     1.051   111.280   E94
-0   6   19   12     0.968   106.022   E94
-0   6   19   37     0.870   108.096   E94
-0   8   19    8     0.862   108.099   E94
-0   8   19   12     0.786   110.683   E94
-0  12   19   12     0.879   104.597   E94
-0  15   19   15     0.816   108.681   E94
-4  20   19   20     0.802    89.931   E94
-0  37   19   37     0.726   105.045   E94
-0   0   20    0     0.000   113.200   0:*-20-* MMFF94 DEF
-4   0   20    0     0.000    88.800   4:*-20-* MMFF94 DEF
-0   1   20    1     0.943   113.131   E94
-0   1   20    3     0.906   114.940   E94
-0   1   20    5     0.417   114.057   C94
-0   1   20    6     1.231   110.677   E94
-0   1   20    8     1.080   111.090   E94
-0   1   20   10     1.100   110.057   E94
-0   1   20   11     1.173   110.993   E94
-0   1   20   12     0.976   114.773   E94
-0   1   20   15     1.035   111.226   E94
-0   1   20   18     0.978   115.383   E94
-0   1   20   20     0.502   113.313   C94
-0   1   20   22     0.915   115.201   E94
-0   1   20   25     0.744   116.096   E94
-0   1   20   26     0.721   117.611   E94
-0   1   20   30     0.908   115.220   E94
-0   1   20   34     1.090   110.505   E94
-0   1   20   37     0.947   112.650   E94
-0   1   20   41     0.973   111.787   E94
-0   1   20   43     1.087   110.187   E94
-0   1   20   45     1.132   108.074   E94
-0   2   20    3     0.982   111.060   E94
-0   2   20    5     0.596   113.035   E94
-0   2   20    6     1.139   115.851   E94
-0   2   20   12     0.951   116.750   E94
-0   2   20   20     0.931   114.138   E94
-0   3   20    3     0.982   109.919   E94
-0   3   20    5     0.624   112.989   C94
-0   3   20    6     1.157   113.611   E94
-4   3   20    8     1.473    87.271   E94
-0   3   20   10     1.016   113.988   E94
-0   3   20   11     1.184   109.849   E94
-0   3   20   12     0.969   114.891   E94
-0   3   20   13     1.008   110.951   E94
-0   3   20   20     0.849   118.273   E94
-4   3   20   20     1.524    88.961   C94
-0   3   20   34     1.137   107.667   E94
-4   3   20   37     1.382    85.619   E94
-0   3   20   43     0.960   116.707   E94
-0   4   20    5     0.584   115.078   E94
-0   4   20   20     0.920   115.312   E94
-0   5   20    5     0.439   109.107   C94
-0   5   20    6     0.818   111.352   C94
-0   5   20    8     0.728   114.011   C94
-0   5   20    9     0.657   112.826   E94
-0   5   20   10     0.663   112.010   E94
-0   5   20   12     0.339   114.117   C94
-0   5   20   15     0.562   114.339   E94
-0   5   20   17     0.561   113.000   #E94
-0   5   20   18     0.605   111.570   E94
-0   5   20   20     0.564   113.940   C94
-0   5   20   26     0.472   109.722   E94
-0   5   20   30     0.688   116.038   C94
-0   5   20   34     0.661   112.000   #E94
-0   5   20   37     0.552   115.670   E94
-0   5   20   40     0.682   111.331   E94
-0   5   20   43     0.655   111.686   E94
-0   6   20    6     1.443   114.408   E94
-0   6   20   10     1.225   116.666   E94
-0   6   20   13     1.162   114.868   E94
-0   6   20   20     1.109   116.117   E94
-4   6   20   20     1.433    93.413   C94
-0   6   20   22     1.106   117.205   E94
-0   6   20   30     1.144   114.705   E94
-4   6   20   30     1.658    87.873   E94
-0   8   20   20     1.185   105.606   E94
-4   8   20   20     1.486    91.244   C94
-0   8   20   26     0.874   111.782   E94
-0   9   20   20     1.103   109.640   E94
-0  10   20   15     1.170   109.525   E94
-0  10   20   17     1.127   110.564   E94
-0  10   20   18     1.404   100.845   E94
-0  10   20   20     1.032   113.170   E94
-4  10   20   20     1.468    87.497   E94
-4  10   20   30     1.507    86.657   E94
-0  10   20   37     0.963   117.360   E94
-0  11   20   11     1.504   108.020   E94
-0  11   20   17     1.221   109.460   E94
-0  11   20   20     1.051   116.673   E94
-0  11   20   30     0.997   120.309   E94
-0  12   20   12     1.020   117.603   E94
-0  12   20   19     0.973   105.821   E94
-0  12   20   20     0.866   118.108   C94
-0  12   20   30     0.887   120.399   E94
-0  13   20   13     1.077   113.361   E94
-0  13   20   20     0.938   115.037   E94
-0  14   20   20     0.837   112.888   E94
-0  15   20   15     1.094   114.048   E94
-0  15   20   20     1.058   109.793   E94
-4  15   20   20     1.324    90.483   E94
-0  15   20   30     0.960   115.468   E94
-4  15   20   30     1.447    86.726   E94
-4  17   20   17     1.309    94.977   E94
-0  17   20   20     0.930   116.108   E94
-0  18   20   20     1.007   113.480   E94
-4  18   20   20     1.355    90.185   E94
-0  18   20   41     1.241   102.656   E94
-0  19   20   19     0.567   122.298   E94
-4  19   20   19     0.921    88.477   E94
-0  20   20   20     1.008   108.644   E94
-4  20   20   20     1.149    90.294   C94
-0  20   20   22     0.840   119.817   E94
-4  20   20   22     1.364    86.669   E94
-4  20   20   25     1.181    84.818   E94
-0  20   20   30     0.994   109.745   E94
-4  20   20   30     1.399    85.303   C94
-0  20   20   34     1.069   111.143   E94
-4  20   20   34     1.382    90.128   E94
-0  20   20   37     0.833   119.709   E94
-4  20   20   37     1.346    86.810   E94
-0  20   20   40     1.097   110.254   E94
-0  20   20   41     0.922   114.408   E94
-0  20   20   43     0.964   116.540   E94
-4  20   20   43     1.290    92.879   E94
-0  20   20   45     1.083   110.090   E94
-0  22   20   22     0.866   118.829   E94
-4  22   20   22     1.649    79.399   E94
-4  26   20   26     0.789    96.811   E94
-0  26   20   34     0.843   113.805   E94
-0  34   20   41     1.070   111.943   E94
-0  37   20   43     0.954   117.365   E94
-0   0   22    0     0.000   116.100   0:*-22-* MMFF94 DEF
-3   0   22    0     0.000    59.400   3::*-22-* MMFF94 DEF
-4   0   22    0     0.000    91.600   4:*-22-* MMFF94 DEF
-0   1   22    1     0.903   116.483   E94
-0   1   22    2     0.884   118.360   E94
-0   1   22    3     0.836   121.424   E94
-0   1   22    4     0.900   117.720   E94
-0   1   22    5     0.604   111.788   E94
-0   1   22    6     1.179   113.545   E94
-0   1   22    8     0.973   117.469   E94
-0   1   22   17     1.070   109.087   E94
-0   1   22   18     1.097   108.265   E94
-0   1   22   22     0.871   118.246   E94
-0   1   22   37     0.882   118.041   E94
-0   1   22   43     1.014   114.899   E94
-3   2   22    2     0.263    48.820   E94
-0   2   22    3     0.956   114.147   E94
-0   2   22    4     0.784   126.957   E94
-0   2   22    5     0.573   115.869   E94
-0   2   22    6     1.012   123.319   E94
-0   2   22   22     0.880   118.260   E94
-3   2   22   22     0.166    60.845   E94
-0   2   22   45     1.009   116.146   E94
-0   3   22    3     0.819   122.977   E94
-0   3   22    4     0.876   119.718   E94
-0   3   22    5     0.559   116.738   E94
-0   3   22    6     1.184   113.646   E94
-0   3   22    8     1.072   112.261   E94
-0   3   22   10     0.987   117.750   E94
-0   3   22   12     0.930   118.047   E94
-4   3   22   20     1.267    90.869   E94
-0   3   22   22     0.861   119.252   E94
-4   3   22   22     1.196    93.287   E94
-4   3   22   30     1.301    89.217   E94
-0   3   22   37     0.852   120.464   E94
-0   3   22   40     1.033   114.288   E94
-0   3   22   43     1.124   109.441   E94
-0   3   22   45     1.117   110.033   E94
-0   4   22    5     0.560   118.000   #E94
-0   4   22    6     1.200   113.650   E94
-0   4   22    8     0.966   119.034   E94
-0   4   22   15     0.931   120.455   E94
-0   4   22   22     0.877   118.890   E94
-0   4   22   45     1.089   112.227   E94
-0   5   22    5     0.242   114.938   C94
-0   5   22    6     0.683   117.836   E94
-0   5   22    8     0.621   115.758   E94
-0   5   22   10     0.658   113.806   E94
-0   5   22   11     0.776   108.296   X94
-0   5   22   12     0.620   109.865   X94
-0   5   22   20     0.623   110.000   #E94
-0   5   22   22     0.583   117.875   C94
-0   5   22   37     0.532   119.438   E94
-0   5   22   40     0.653   112.855   E94
-0   5   22   41     0.519   122.000   #E94
-0   5   22   43     0.658   112.128   E94
-0   5   22   45     0.665   112.000   #E94
-0   6   22   12     1.136   118.409   E94
-0   6   22   17     1.328   108.583   E94
-0   6   22   18     1.381   107.009   E94
-0   6   22   22     1.124   115.942   E94
-3   6   22   22     0.205    60.711   E94
-0   6   22   37     1.093   118.170   E94
-3   6   22   43     0.179    68.138   E94
-0   6   22   45     1.422   108.368   E94
-0   8   22   22     0.925   120.144   E94
-3   8   22   22     0.176    61.507   E94
-0  10   22   22     0.916   121.411   E94
-3  10   22   22     0.184    60.603   E94
-0  11   22   11     1.610   102.859   E94
-0  11   22   22     1.062   116.086   X94
-0  12   22   12     1.067   114.988   E94
-0  12   22   22     0.925   117.971   X94
-0  13   22   13     1.085   113.473   E94
-0  13   22   22     0.908   117.606   E94
-0  15   22   22     0.918   120.404   E94
-0  17   22   22     1.029   111.106   E94
-0  18   22   22     1.078   109.054   E94
-0  20   22   22     0.812   122.430   E94
-4  20   22   22     1.198    92.930   E94
-0  22   22   22     0.787   124.070   E94
-3  22   22   22     0.171    60.000   C94
-4  22   22   22     1.225    91.653   E94
-0  22   22   30     0.777   124.514   E94
-0  22   22   34     0.983   116.415   E94
-0  22   22   37     0.847   120.135   E94
-3  22   22   40     0.178    61.163   E94
-0  22   22   41     0.886   118.045   E94
-3  22   22   43     0.176    61.536   E94
-0  22   22   45     1.022   114.380   E94
-0  34   22   41     1.008   116.095   E94
-0  37   22   37     0.846   120.774   E94
-3  37   22   37     0.237    51.029   E94
-0  37   22   43     0.936   119.789   E94
-0   0   25    0     0.000   106.500   0:*-25-* MMFF94 DEF
-4   0   25    0     0.000    89.100   4:*-25-* MMFF94 DEF
-0   1   25    1     1.072    99.158   X94
-0   1   25    3     1.268    91.423   E94
-0   1   25    6     1.394    98.288   X94
-0   1   25    8     1.150   101.775   E94
-0   1   25   12     1.180    98.890   E94
-0   1   25   15     1.074   103.431   E94
-0   1   25   25     0.852   100.707   E94
-0   1   25   32     1.186   107.891   X94
-0   1   25   37     0.972   104.924   E94
-0   1   25   40     1.358    93.644   E94
-0   1   25   43     1.190    98.760   X94
-0   1   25   71     0.537   109.363   E94
-0   1   25   72     0.976   111.306   X94
-0   2   25    6     1.302   102.892   E94
-0   2   25    8     1.022   109.148   E94
-0   2   25   10     1.629    85.839   E94
-0   2   25   32     0.983   120.127   E94
-0   2   25   72     0.863   119.249   E94
-0   3   25    6     1.277   103.026   E94
-0   3   25   32     1.164   109.307   E94
-0   6   25    6     1.769    99.311   X94
-0   6   25    8     1.419   104.161   E94
-0   6   25    9     1.403   105.407   E94
-0   6   25   10     1.448   102.194   E94
-0   6   25   11     1.680    99.260   E94
-0   6   25   12     1.489    98.818   E94
-0   6   25   32     1.501   109.688   X94
-0   6   25   37     1.312   102.280   E94
-0   6   25   39     1.617    97.314   E94
-0   6   25   40     1.380   105.601   E94
-0   6   25   71     0.844   100.242   E94
-0   6   25   72     1.219   112.058   E94
-0   8   25    8     1.224   105.341   E94
-0   8   25   10     1.214   104.893   E94
-0   8   25   11     1.411   101.655   E94
-0   8   25   20     1.010   108.094   E94
-0   8   25   32     1.217   114.325   E94
-0   8   25   37     1.106   104.742   E94
-0   8   25   40     1.265   103.617   E94
-0   8   25   72     0.977   117.767   E94
-0   9   25   32     1.232   114.493   E94
-0  10   25   10     1.346    98.856   E94
-0  10   25   32     1.273   110.640   E94
-0  10   25   72     1.021   114.624   E94
-0  11   25   32     1.528   106.045   E94
-0  12   25   12     1.303    99.224   E94
-0  12   25   32     1.305   106.320   E94
-0  15   25   15     1.113   107.673   E94
-4  15   25   15     1.264    93.138   E94
-0  15   25   32     1.248   107.964   E94
-0  15   25   72     0.933   119.729   E94
-4  20   25   20     1.220    85.039   E94
-0  20   25   72     0.965   111.595   E94
-0  25   25   72     0.890   106.612   E94
-0  32   25   32     1.248   122.857   X94
-0  32   25   37     1.097   113.430   E94
-0  32   25   39     1.605    99.255   E94
-0  32   25   40     1.122   119.057   E94
-0  32   25   43     1.257   110.308   X94
-0  32   25   57     1.219   108.740   E94
-0  32   25   63     1.211   108.168   E94
-0  32   25   71     0.642   117.733   X94
-0  32   25   72     1.050   121.823   E94
-0  37   25   37     0.947   107.124   E94
-0  37   25   40     0.965   112.107   E94
-0  37   25   72     0.868   118.776   E94
-0  40   25   40     1.496    95.270   E94
-0  40   25   72     1.035   114.441   E94
-0  57   25   57     1.059   102.995   E94
-0  63   25   63     1.032   102.950   E94
-0  71   25   71     0.419   100.483   X94
-0   0   26    0     0.000    98.100   0:*-26-* MMFF94 DEF
-4   0   26    0     0.000    83.600   4:*-26-* MMFF94 DEF
-0   1   26    1     1.085    98.054   E94
-0   1   26    8     1.263    96.331   E94
-0   1   26   10     1.115   102.175   E94
-0   1   26   12     1.147    98.926   X94
-0   1   26   15     1.141   100.260   E94
-0   1   26   20     1.075    98.171   E94
-0   1   26   26     0.997    92.571   E94
-0   1   26   37     1.081    98.754   E94
-0   1   26   71     0.672    97.353   X94
-0   6   26    6     1.833    97.935   E94
-0   6   26   11     1.663   100.061   E94
-0   6   26   12     1.442    99.021   E94
-0   8   26    8     1.189   105.662   E94
-0   8   26   12     1.028   110.069   E94
-0   8   26   34     1.509    93.096   E94
-0  11   26   11     1.757    94.795   E94
-0  12   26   15     1.271    99.730   E94
-0  12   26   34     1.508    90.565   E94
-0  12   26   40     1.165   103.783   E94
-0  12   26   71     0.704    96.577   X94
-0  15   26   26     1.047    96.592   E94
-0  15   26   40     1.543    91.164   E94
-4  20   26   20     1.252    83.624   E94
-0  71   26   71     0.473    94.470   X94
-0   0   30    0     0.000   134.200   0:*-30-* MMFF94 DEF
-1   0   30    0     0.000   131.800   1:*-30-* MMFF94 DEF
-4   0   30    0     0.000    97.700   4:*-30-* MMFF94 DEF
-7   0   30    0     0.000    92.300   7:*-30-* MMFF94 DEF
-1   2   30    3     0.778   128.756   E94
-0   2   30   15     0.805   130.439   E94
-0   2   30   20     0.727   132.187   E94
-0   2   30   22     0.737   131.100   E94
-1   2   30   30     0.751   132.225   E94
-1   3   30    4     0.721   134.566   E94
-1   3   30    5     0.410   135.975   E94
-1   3   30    6     0.845   137.596   E94
-1   3   30   20     0.714   130.677   E94
-7   3   30   20     1.280    89.957   E94
-1   3   30   30     0.857   122.418   E94
-7   3   30   30     1.260    93.102   E94
-0   4   30   20     0.690   136.444   E94
-0   5   30   20     0.390   131.835   C94
-0   5   30   30     0.364   132.652   C94
-0   6   30   30     0.876   139.045   E94
-0  15   30   15     0.876   130.718   E94
-4  15   30   15     1.239   101.359   E94
-0  15   30   30     0.782   132.228   E94
-4  15   30   30     1.141   100.902   E94
-4  20   30   30     1.117    95.513   C94
-7  20   30   30     1.191    93.909   E94
-0  20   30   40     0.769   134.526   E94
-1  20   30   67     0.704   138.631   E94
-4  22   30   22     1.179    93.007   E94
-8  30   30   30     1.230    93.732   E94
-0  30   30   40     0.706   145.470   E94
-1  30   30   67     0.907   125.792   E94
-0   0   34    0     0.000   109.400   0:*-34-* MMFF94 DEF
-4   0   34    0     0.000    89.400   4:*-34-* MMFF94 DEF
-0   1   34    1     0.862   112.251   C94
-0   1   34    2     1.154   109.212   E94
-0   1   34    8     1.330   106.399   E94
-0   1   34    9     1.166   112.989   E94
-0   1   34   10     1.388   104.291   E94
-0   1   34   20     1.201   106.135   E94
-0   1   34   26     0.913   112.004   E94
-0   1   34   36     0.576   111.206   C94
-0   1   34   37     1.141   109.045   E94
-0   2   34   36     0.694   112.000   #E94
-0   8   34   36     0.796   109.753   E94
-0   9   34   36     0.793   108.649   E94
-0  10   34   36     0.828   108.000   #E94
-4  20   34   20     1.448    89.411   E94
-0  20   34   36     0.665   112.526   E94
-0  22   34   36     0.694   110.000   #E94
-0  36   34   36     0.578   107.787   C94
-0  36   34   37     0.717   108.668   E94
-0  36   34   43     0.840   108.000   #E94
-0   0   37    0     0.000   118.800   0:*-37-* MMFF94 DEF
-1   0   37    0     0.000   115.900   1:*-37-* MMFF94 DEF
-3   0   37    0     0.000    64.700   3::*-37-* MMFF94 DEF
-4   0   37    0     0.000    91.800   4:*-37-* MMFF94 DEF
-0   1   37   37     0.803   120.419   C94
-0   1   37   38     0.992   118.432   E94
-0   1   37   58     1.027   116.528   E94
-0   1   37   63     0.837   123.024   E94
-0   1   37   64     0.821   124.073   E94
-0   1   37   69     1.038   115.506   E94
-1   2   37   37     0.712   119.695   C94
-1   2   37   38     1.029   117.220   E94
-1   3   37   37     0.798   114.475   C94
-7   3   37   37     1.320    90.784   E94
-1   3   37   38     1.109   112.724   E94
-1   3   37   58     1.134   111.566   E94
-1   3   37   69     1.119   111.916   E94
-1   4   37   37     0.906   119.614   E94
-1   4   37   38     1.087   114.623   E94
-0   5   37   37     0.563   120.571   C94
-0   5   37   38     0.693   115.588   C94
-0   5   37   58     0.699   113.316   E94
-0   5   37   63     0.702   121.238   C94
-0   5   37   64     0.523   121.446   C94
-0   5   37   69     0.794   111.638   C94
-0   5   37   78     0.563   119.432   E94
-0   6   37   37     0.968   116.495   C94
-0   6   37   38     1.324   115.886   E94
-0   6   37   64     1.139   118.868   E94
-1   9   37   37     0.974   121.003   E94
-1   9   37   38     1.137   117.591   E94
-0  10   37   37     1.025   117.918   E94
-0  10   37   38     1.088   120.135   E94
-0  10   37   58     1.077   120.925   E94
-0  11   37   37     1.094   118.065   E94
-0  11   37   38     1.223   117.328   E94
-0  12   37   37     0.950   118.495   E94
-0  12   37   38     1.126   113.859   E94
-0  12   37   64     1.076   111.320   E94
-0  13   37   37     0.917   118.117   E94
-0  14   37   37     0.861   118.045   E94
-0  15   37   37     0.755   121.037   C94
-0  15   37   38     1.027   119.421   E94
-0  15   37   64     0.976   117.125   E94
-0  17   37   37     0.930   119.408   E94
-0  17   37   38     1.179   110.828   E94
-0  17   37   64     0.946   118.357   E94
-0  18   37   37     1.029   113.991   X94
-0  18   37   38     1.278   106.908   E94
-0  18   37   64     0.975   117.029   E94
-0  19   37   37     0.660   125.278   E94
-0  20   37   37     0.744   129.614   E94
-4  20   37   37     1.217    93.425   E94
-0  22   37   37     0.805   125.777   E94
-3  22   37   37     0.152    64.704   E94
-0  22   37   38     0.904   124.494   E94
-0  25   37   37     0.718   121.600   E94
-0  26   37   37     0.691   122.967   E94
-0  34   37   37     1.030   116.423   E94
-0  34   37   64     1.074   113.905   E94
-0  35   37   37     0.964   131.858   E94
-0  35   37   38     1.187   124.980   E94
-0  37   37   37     0.669   119.977   C94
-1  37   37   37     0.864   122.227   E94
-4  37   37   37     1.380    90.193   E94
-0  37   37   38     0.596   126.139   C94
-1  37   37   38     1.033   117.271   E94
-0  37   37   39     1.038   117.619   E94
-1  37   37   39     1.078   114.622   E94
-0  37   37   40     1.045   121.633   C94
-0  37   37   41     0.892   119.572   E94
-0  37   37   43     1.013   117.860   X94
-0  37   37   45     1.114   112.337   E94
-0  37   37   46     0.999   120.038   E94
-0  37   37   55     1.002   120.163   E94
-0  37   37   56     1.020   117.801   E94
-1  37   37   57     0.881   120.932   E94
-0  37   37   58     1.014   120.052   E94
-1  37   37   58     1.127   112.251   E94
-0  37   37   61     1.072   115.515   E94
-0  37   37   62     0.941   124.384   E94
-0  37   37   63     0.478   111.243   C94
-1  37   37   63     0.894   120.190   E94
-0  37   37   64     0.423   112.567   C94
-1  37   37   64     0.912   118.973   E94
-1  37   37   67     1.064   114.980   E94
-0  37   37   69     0.872   116.778   C94
-1  37   37   69     1.042   116.438   E94
-0  37   37   78     0.974   116.439   E94
-0  37   37   81     1.034   115.664   E94
-1  37   37   81     1.104   111.759   E94
-0  38   37   38     0.725   128.938   C94
-0  38   37   40     1.024   123.755   E94
-0  38   37   43     1.165   115.355   E94
-0  38   37   58     0.979   128.362   E94
-1  38   37   58     1.257   111.356   E94
-0  38   37   62     1.148   118.349   E94
-0  38   37   63     1.095   115.386   E94
-1  38   37   63     1.076   114.910   E94
-0  38   37   64     1.070   116.605   E94
-1  38   37   67     1.289   109.610   E94
-0  40   37   58     1.103   119.417   E94
-0  40   37   63     0.943   122.904   E94
-0  40   37   64     0.931   123.541   E94
-0  40   37   78     0.931   123.604   E94
-0  41   37   58     0.967   120.535   E94
-0  45   37   63     1.031   116.781   E94
-0  45   37   64     1.156   110.199   E94
-0  45   37   69     1.248   111.041   E94
-0  58   37   62     1.016   125.987   E94
-0  58   37   63     1.152   112.628   E94
-0  58   37   64     1.291   106.250   E94
-1  58   37   64     1.108   113.166   E94
-0  58   37   78     1.188   110.842   E94
-0   0   38    0     0.000   113.800   0:*-38-* MMFF94 DEF
-0  37   38   37     1.085   115.406   C94
-0  37   38   38     1.289   112.016   C94
-0  37   38   63     1.230   110.181   E94
-0  37   38   64     1.207   111.032   E94
-0  37   38   69     1.238   114.692   E94
-0  37   38   78     1.118   114.813   E94
-0  38   38   38     1.343   118.516   E94
-0   0   39    0     0.000   120.700   0:*-39-* MMFF94 DEF
-1   0   39    0     0.000   125.400   1:*-39-* MMFF94 DEF
-0   1   39   63     0.854   123.380   C94
-0   1   39   65     1.111   118.049   E94
-1   2   39   63     0.858   130.275   E94
-1   2   39   65     0.900   133.220   E94
-1   3   39   63     0.900   127.045   E94
-1   3   39   65     1.126   118.909   E94
-0   6   39   63     1.166   122.985   E94
-0   6   39   65     1.396   117.707   E94
-0   8   39   63     1.000   124.868   E94
-0   8   39   65     1.057   127.145   E94
-1   9   39   63     0.981   127.725   E94
-1   9   39   65     1.170   122.487   E94
-0  10   39   63     1.109   119.788   E94
-0  10   39   65     1.118   124.961   E94
-0  18   39   63     1.108   117.061   X94
-0  23   39   63     0.551   127.770   C94
-0  23   39   65     0.752   118.352   C94
-0  23   39   78     0.581   124.000   #E94
-0  25   39   63     0.667   134.561   E94
-0  25   39   65     0.944   118.135   E94
-0  37   39   63     0.900   127.009   E94
-1  37   39   63     0.922   125.312   E94
-1  37   39   65     1.080   121.090   E94
-0  40   39   63     0.984   126.832   E94
-0  45   39   63     1.056   121.641   E94
-0  45   39   65     1.354   112.464   E94
-0  63   39   63     1.152   109.599   C94
-1  63   39   63     0.887   128.078   E94
-0  63   39   64     1.004   120.577   E94
-1  63   39   64     0.899   126.936   E94
-0  63   39   65     1.284   112.087   C94
-1  63   39   65     1.146   117.990   E94
-0  63   39   78     1.300   105.800   E94
-0  64   39   65     1.007   126.117   E94
-0  65   39   65     1.462   116.898   C94
-0   0   40    0     0.000   115.000   0:*-40-* MMFF94 DEF
-3   0   40    0     0.000    57.800   3::*-40-* MMFF94 DEF
-0   1   40    1     1.064   113.703   E94
-0   1   40    2     0.998   118.873   E94
-0   1   40    3     1.007   118.319   E94
-0   1   40    6     1.421   109.742   E94
-0   1   40    9     1.203   113.198   E94
-0   1   40   10     1.232   111.320   E94
-0   1   40   11     1.436   104.665   E94
-0   1   40   12     1.202   109.320   E94
-0   1   40   20     1.047   114.970   E94
-0   1   40   25     0.912   114.483   E94
-0   1   40   28     0.689   112.374   C94
-0   1   40   30     1.024   118.604   E94
-0   1   40   37     0.835   107.349   C94
-0   1   40   39     1.254   110.622   E94
-0   1   40   40     1.183   114.011   E94
-0   1   40   45     1.223   112.226   E94
-0   1   40   46     1.025   122.982   E94
-0   1   40   63     1.084   114.473   E94
-0   1   40   64     1.064   115.483   E94
-0   2   40    2     0.997   120.651   E94
-0   2   40    3     0.981   121.660   E94
-0   2   40    6     1.316   115.626   E94
-0   2   40    9     1.118   119.196   E94
-0   2   40   10     1.142   117.260   E94
-0   2   40   19     0.732   128.087   E94
-0   2   40   28     0.767   111.053   C94
-0   2   40   37     1.049   117.022   E94
-0   2   40   39     1.192   115.106   E94
-0   2   40   40     1.060   122.253   E94
-0   2   40   63     1.008   120.447   E94
-0   3   40    3     0.883   128.240   E94
-0   3   40    8     1.259   111.557   E94
-0   3   40    9     1.106   119.822   E94
-0   3   40   10     1.269   111.261   E94
-0   3   40   12     1.146   112.718   E94
-0   3   40   15     1.105   117.871   E94
-0   3   40   20     1.130   112.139   E94
-0   3   40   22     1.072   114.420   E94
-0   3   40   25     0.820   121.724   E94
-0   3   40   28     0.700   114.808   C94
-0   3   40   37     1.056   116.655   E94
-0   3   40   40     1.147   117.511   E94
-0   3   40   64     1.132   113.602   E94
-0   6   40   28     0.889   110.000   #E94
-0   8   40   28     0.764   111.915   E94
-0   8   40   37     1.216   112.920   E94
-0   8   40   63     1.351   108.085   E94
-0   9   40   28     0.774   112.549   E94
-0   9   40   37     1.236   112.751   E94
-0  10   40   28     0.799   109.725   E94
-0  10   40   37     1.316   108.686   E94
-0  11   40   37     1.546   101.687   E94
-0  15   40   15     1.154   121.497   E94
-3  22   40   22     0.204    57.777   E94
-0  22   40   37     1.066   114.220   E94
-0  22   40   63     1.126   112.006   E94
-0  25   40   28     0.485   120.000   #E94
-0  25   40   37     0.868   117.977   E94
-0  26   40   28     0.506   118.000   #E94
-0  26   40   37     0.812   122.336   E94
-0  28   40   28     0.560   109.160   C94
-0  28   40   30     0.656   119.230   E94
-0  28   40   37     0.662   110.288   C94
-0  28   40   39     0.789   110.951   E94
-0  28   40   40     0.782   111.731   E94
-0  28   40   45     0.674   120.000   #E94
-0  28   40   54     0.738   118.714   E94
-0  28   40   63     0.670   116.188   E94
-0  28   40   64     0.659   117.057   E94
-0  28   40   78     0.618   119.829   E94
-0  37   40   37     1.004   119.018   E94
-0  37   40   45     1.376   106.579   E94
-0  37   40   54     1.394   107.777   E94
-0  37   40   63     1.060   116.867   E94
-0  45   40   64     1.283   111.332   E94
-0  45   40   78     1.410   105.678   E94
-0  46   40   64     1.189   116.345   E94
-0   0   41    0     0.000   118.300   0:*-41-* MMFF94 DEF
-0   1   41   32     1.209   114.689   C94
-0   1   41   72     1.024   114.936   X94
-0   2   41   32     1.309   115.461   C94
-0   3   41   32     1.210   114.810   E94
-0   5   41   32     0.912   113.960   C94
-0   6   41   72     1.319   113.899   E94
-0   9   41   72     1.089   117.795   E94
-0  10   41   72     1.039   121.240   E94
-0  20   41   32     1.090   120.965   E94
-0  22   41   32     1.079   122.748   E94
-0  32   41   32     1.181   130.600   C94
-0  32   41   37     1.136   118.871   E94
-0  32   41   41     1.401   107.694   E94
-0  37   41   72     1.035   114.919   E94
-0  55   41   72     0.982   123.972   E94
-0  62   41   72     1.052   120.425   E94
-0  72   41   72     0.912   130.128   X94
-0  72   41   80     1.094   112.175   E94
-0   0   43    0     0.000   113.300   0:*-43-* MMFF94 DEF
-0   1   43    1     1.109   110.353   E94
-0   1   43    2     1.052   114.321   E94
-0   1   43    3     0.938   121.050   E94
-0   1   43    4     0.927   123.204   E94
-0   1   43   18     1.116   115.011   X94
-0   1   43   25     0.853   115.637   X94
-0   1   43   28     0.646   113.739   X94
-0   1   43   37     1.083   112.511   E94
-0   1   43   45     1.140   115.034   E94
-0   1   43   64     1.025   116.188   E94
-0   2   43   18     1.227   110.268   E94
-0   3   43   18     1.011   121.488   X94
-0   3   43   20     1.053   113.913   E94
-4   3   43   20     1.327    93.575   E94
-0   3   43   28     0.626   117.464   X94
-0   4   43   28     0.616   122.000   E94
-0   4   43   45     1.253   112.373   E94
-0   6   43   18     1.673   104.311   E94
-3   6   43   22     0.279    54.827   E94
-0   6   43   28     0.868   110.000   #E94
-0   6   43   37     1.519   105.833   E94
-0   6   43   43     1.603   108.652   E94
-0   8   43   18     1.511   104.036   E94
-0   8   43   28     0.794   110.320   E94
-0  15   43   15     1.558   103.008   E94
-0  15   43   18     1.409   108.458   E94
-0  17   43   18     1.367   111.904   E94
-0  18   43   18     1.144   120.463   E94
-0  18   43   20     0.961   123.768   E94
-4  18   43   20     1.451    92.867   E94
-0  18   43   22     1.171   112.379   E94
-0  18   43   28     0.628   116.881   X94
-0  18   43   34     1.324   111.347   E94
-0  18   43   37     1.185   112.132   X94
-0  18   43   43     1.379   109.036   E94
-0  18   43   64     1.108   116.279   E94
-0  20   43   28     0.626   115.000   #E94
-3  22   43   22     0.209    57.032   E94
-0  25   43   28     0.468   118.274   X94
-0  28   43   28     0.477   112.596   X94
-0  28   43   34     0.810   110.000   #E94
-0  28   43   37     0.669   113.350   X94
-0  28   43   64     0.658   115.293   E94
-0   0   44    0     0.000    91.600   0:*-44-* MMFF94 DEF
-0  63   44   63     1.962    88.495   C94
-0  63   44   65     2.261    94.137   C94
-0  63   44   78     1.738    86.270   E94
-0  63   44   80     1.748    86.194   E94
-0  65   44   65     1.530   101.147   E94
-0  65   44   80     1.629    93.534   E94
-0  78   44   78     0.903   119.401   E94
-0   0   45    0     0.000   116.700   0:*-45-* MMFF94 DEF
-0   1   45   32     1.260   118.182   X94
-0   2   45   32     1.294   118.082   X94
-0   3   45   32     1.343   115.589   E94
-0   6   45   32     1.787   111.682   X94
-0   8   45   32     1.515   115.695   E94
-0   9   45   32     1.339   123.850   E94
-0  10   45   32     1.578   112.194   E94
-0  20   45   32     1.245   118.893   E94
-0  22   45   32     1.293   117.503   E94
-0  32   45   32     1.467   128.036   X94
-0  32   45   37     1.298   117.857   E94
-0  32   45   39     1.715   107.633   E94
-0  32   45   40     1.497   116.432   E94
-0  32   45   43     1.545   113.711   E94
-0  32   45   63     1.335   116.765   E94
-0  32   45   64     1.330   116.908   E94
-0  32   45   78     1.394   114.962   E94
-0   0   46    0     0.000   111.000   0:*-46-* MMFF94 DEF
-0   1   46    7     1.440   110.492   X94
-0   2   46    7     1.489   112.709   E94
-0   7   46    8     1.724   109.817   E94
-0   7   46   37     1.519   110.569   E94
-0   7   46   40     1.650   111.405   E94
-0   0   48    0     0.000   118.400   0:*-48-* MMFF94 DEF
-0   3   48   18     1.065   122.928   E94
-0  18   48   28     0.736   113.969   X94
-0   0   49    0     0.000   111.400   0:*-49-* MMFF94 DEF
-0  50   49   50     0.522   111.433   C94
-0   0   51    0     0.000   111.400   0:*-51-* MMFF94 DEF
-0   3   51   52     0.913   111.360   X94
-0   0   53    0     0.000   180.000   0:*-53-* MMFF94 DEF
-0   3   53   47     0.574   180.000   E94
-0   9   53   47     0.649   180.000   E94
-0   0   54    0     0.000   119.500   0:*-54-* MMFF94 DEF
-1   0   54    0     0.000   115.700   1:*-54-* MMFF94 DEF
-0   1   54    1     0.923   121.439   E94
-0   1   54    3     0.707   124.083   C94
-0   1   54   36     0.294   122.881   C94
-0   3   54    6     1.376   115.398   E94
-1   3   54    9     1.128   114.457   E94
-0   3   54   36     0.685   119.698   C94
-1   3   54   40     1.105   116.439   E94
-0   6   54   36     0.826   115.000   #E94
-0   9   54   40     1.195   123.403   E94
-0  36   54   36     0.300   113.943   C94
-0   0   55    0     0.000   120.800   0:*-55-* MMFF94 DEF
-0   1   55    1     0.951   119.946   E94
-0   1   55   36     0.307   126.448   C94
-0   1   55   37     1.032   117.035   E94
-0   1   55   57     0.751   120.606   C94
-0   1   55   80     0.972   121.082   E94
-0   2   55    3     1.041   116.994   E94
-0   2   55   36     0.621   120.000   #E94
-0   2   55   57     1.047   118.847   E94
-0   3   55    9     1.053   121.298   E94
-0   3   55   36     0.567   124.000   #E94
-0   3   55   57     0.953   123.573   E94
-0   3   55   62     1.041   122.163   E94
-0   6   55   36     0.833   114.000   #E94
-0   6   55   57     1.408   112.958   E94
-0   8   55   36     0.656   122.000   #E94
-0   8   55   57     1.259   113.209   E94
-0   9   55   57     1.001   126.373   E94
-0  18   55   36     0.578   125.000   #E94
-0  18   55   57     1.054   122.320   E94
-0  36   55   36     0.355   117.729   C94
-0  36   55   37     0.623   120.405   E94
-0  36   55   41     0.485   134.689   E94
-0  36   55   57     0.663   119.499   C94
-0  36   55   64     0.632   118.000   #E94
-0  36   55   80     0.684   115.880   E94
-0  37   55   57     1.110   115.816   E94
-0  41   55   57     0.911   126.801   E94
-0  57   55   62     1.054   123.366   E94
-0  57   55   64     1.026   119.465   E94
-0   0   56    0     0.000   119.100   0:*-56-* MMFF94 DEF
-0   1   56   36     0.472   123.585   C94
-0   1   56   57     0.774   119.267   C94
-0   2   56    9     1.181   116.311   E94
-0   2   56   36     0.582   124.037   E94
-0   2   56   57     1.029   118.607   E94
-0   3   56   36     0.585   121.521   E94
-0   3   56   57     0.885   126.567   E94
-0   8   56   36     0.785   111.009   E94
-0   8   56   57     1.288   110.357   E94
-0   9   56   36     0.683   120.258   E94
-0   9   56   57     1.186   115.661   E94
-0  36   56   36     0.450   117.534   C94
-0  36   56   37     0.602   120.000   #E94
-0  36   56   57     0.646   120.649   C94
-0  36   56   63     0.579   123.766   E94
-0  36   56   80     0.625   120.000   #E94
-0  37   56   57     1.058   115.912   E94
-0  57   56   63     1.019   118.915   E94
-0   0   57    0     0.000   120.900   0:*-57-* MMFF94 DEF
-1   0   57    0     0.000   118.100   1:*-57-* MMFF94 DEF
-0   1   57   55     1.017   117.865   E94
-1   3   57   55     1.085   115.034   E94
-0   5   57   55     0.674   116.747   C94
-0   6   57   55     1.279   119.257   E94
-1   9   57   55     0.980   128.143   E94
-0  12   57   55     1.058   118.327   E94
-0  15   57   55     0.983   123.646   E94
-0  25   57   55     0.790   122.889   E94
-1  37   57   55     0.967   121.379   E94
-0  55   57   55     0.855   126.476   C94
-1  55   57   63     1.016   118.800   E94
-1  55   57   64     1.039   117.166   E94
-0  56   57   56     1.342   120.010   C94
-0   0   58    0     0.000   119.000   0:*-58-* MMFF94 DEF
-1   0   58    0     0.000   119.900   1:*-58-* MMFF94 DEF
-0   1   58   37     1.003   119.236   E94
-0   1   58   64     0.961   121.070   E94
-1   3   58   37     0.983   121.506   E94
-0   6   58   37     1.371   114.370   E94
-0  18   58   37     1.005   120.665   E94
-0  36   58   37     0.650   118.713   E94
-0  36   58   63     0.650   118.000   #E94
-0  36   58   64     0.620   120.051   E94
-0  37   58   37     0.996   122.710   E94
-1  37   58   37     1.036   118.260   E94
-0  37   58   63     1.087   116.989   E94
-0  37   58   64     1.061   117.942   E94
-0   0   59    0     0.000   105.600   0:*-59-* MMFF94 DEF
-0  63   59   63     1.273   106.313   C94
-0  63   59   65     1.750   107.755   C94
-0  63   59   78     1.713   101.179   E94
-0  63   59   80     1.599   105.341   E94
-0  65   59   65     1.754   107.683   E94
-0  65   59   78     1.644   107.142   E94
-0  65   59   82     1.864   103.624   E94
-0   0   61    0     0.000   180.000   0:*-61-* MMFF94 DEF
-0   1   61   60     0.475   180.000   E94
-0  37   61   42     0.536   180.000   E94
-0  37   61   60     0.484   180.000   E94
-0   0   62    0     0.000   108.300   0:*-62-* MMFF94 DEF
-0   1   62   18     1.316   109.273   X94
-0   2   62   23     0.817   105.542   X94
-0   3   62    3     1.318   106.821   E94
-0   3   62   18     1.311   111.144   E94
-0   3   62   55     1.528   102.414   E94
-0   9   62   18     1.515   107.660   E94
-0  18   62   37     1.229   114.618   E94
-0  18   62   41     1.366   108.722   E94
-0  18   62   63     1.427   106.284   E94
-0  18   62   64     1.317   110.366   E94
-0   0   63    0     0.000   123.300   0:*-63-* MMFF94 DEF
-1   0   63    0     0.000   124.300   1:*-63-* MMFF94 DEF
-0   1   63   39     0.935   121.832   E94
-0   1   63   44     0.902   122.101   E94
-0   1   63   59     1.175   115.253   E94
-0   1   63   64     0.737   131.378   E94
-0   1   63   66     0.865   127.610   E94
-1   2   63   39     1.027   117.864   E94
-1   2   63   59     0.987   127.524   E94
-1   2   63   64     0.730   133.818   E94
-1   2   63   66     0.828   132.383   E94
-1   3   63   39     0.900   125.395   E94
-1   3   63   44     0.935   120.481   E94
-1   3   63   59     1.158   117.219   E94
-1   3   63   64     0.766   130.065   E94
-1   3   63   66     0.950   123.049   E94
-1   4   63   44     0.848   126.602   E94
-1   4   63   59     1.211   114.804   E94
-1   4   63   64     0.795   127.817   E94
-0   5   63   39     0.617   121.127   C94
-0   5   63   44     0.393   126.141   C94
-0   5   63   59     0.784   114.076   C94
-0   5   63   64     0.577   131.721   C94
-0   5   63   66     0.643   125.134   C94
-0   5   63   78     0.482   130.000   #E94
-0   5   63   81     0.588   124.000   #E94
-0   6   63   39     1.234   120.509   E94
-0   6   63   59     1.564   113.514   E94
-0   6   63   64     0.951   131.301   E94
-1   9   63   39     1.068   121.741   E94
-1   9   63   44     0.963   124.598   E94
-1   9   63   64     0.804   134.237   E94
-1   9   63   66     0.912   133.020   E94
-0  10   63   39     1.084   120.356   E94
-0  10   63   44     1.112   115.732   E94
-0  10   63   59     1.307   116.218   E94
-0  10   63   64     0.867   128.750   E94
-0  10   63   66     0.981   127.617   E94
-0  12   63   39     1.111   114.439   E94
-0  12   63   44     1.035   119.321   E94
-0  12   63   64     0.838   126.226   E94
-0  12   63   66     0.980   122.280   E94
-0  15   63   39     1.064   117.958   E94
-0  15   63   44     0.952   125.654   E94
-0  15   63   64     0.813   129.284   E94
-0  15   63   66     0.962   124.490   E94
-0  18   63   44     1.110   116.077   E94
-0  18   63   64     0.740   135.028   E94
-0  19   63   39     0.647   132.369   E94
-0  19   63   64     0.517   141.986   E94
-0  25   63   39     0.597   139.439   E94
-0  25   63   66     0.776   122.699   E94
-0  35   63   59     1.351   124.475   E94
-0  35   63   64     0.808   145.098   E94
-0  37   63   39     1.011   132.046   C94
-1  37   63   39     0.934   123.481   E94
-0  37   63   44     0.764   133.930   E94
-1  37   63   44     0.915   121.637   E94
-0  37   63   59     1.041   124.836   E94
-1  37   63   59     1.214   114.211   E94
-0  37   63   64     0.679   122.881   C94
-1  37   63   64     0.742   131.784   E94
-0  37   63   66     0.742   140.668   E94
-1  37   63   66     0.871   128.130   E94
-0  38   63   39     1.022   124.814   E94
-0  38   63   64     0.910   126.513   E94
-0  39   63   39     0.910   131.461   E94
-1  39   63   39     1.105   119.174   E94
-0  39   63   40     1.112   119.261   E94
-1  39   63   44     1.144   114.126   E94
-0  39   63   45     1.166   115.115   E94
-1  39   63   57     0.931   123.222   E94
-0  39   63   58     1.042   123.231   E94
-1  39   63   63     0.949   122.353   E94
-0  39   63   64     0.813   107.255   C94
-1  39   63   64     0.943   123.441   E94
-0  39   63   66     1.012   110.865   C94
-1  39   63   66     1.095   120.834   E94
-0  40   63   44     0.943   125.881   E94
-0  40   63   59     1.298   117.078   E94
-0  40   63   64     0.845   130.865   E94
-0  40   63   66     0.940   130.926   E94
-0  44   63   45     1.125   114.633   E94
-0  44   63   56     1.030   120.178   E94
-0  44   63   62     0.991   122.899   E94
-1  44   63   63     0.894   123.341   E94
-0  44   63   64     0.853   108.480   C94
-0  44   63   66     0.854   114.516   C94
-0  44   63   72     0.915   129.129   E94
-0  44   63   78     1.217   106.254   E94
-0  44   63   81     1.278   108.400   E94
-0  45   63   59     1.467   108.824   E94
-0  45   63   64     0.940   122.725   E94
-0  45   63   66     1.164   116.157   E94
-0  56   63   66     0.875   134.888   E94
-1  57   63   66     0.945   123.246   E94
-0  58   63   64     0.965   122.522   E94
-0  59   63   64     1.035   110.108   C94
-0  59   63   66     1.181   115.592   C94
-0  62   63   66     0.976   128.662   E94
-1  63   63   64     0.776   129.499   E94
-1  63   63   66     0.929   124.689   E94
-0  66   63   72     0.911   129.610   E94
-0   0   64    0     0.000   121.400   0:*-64-* MMFF94 DEF
-1   0   64    0     0.000   121.700   1:*-64-* MMFF94 DEF
-0   1   64   63     0.776   128.041   E94
-0   1   64   64     0.766   128.061   E94
-0   1   64   65     0.963   120.640   E94
-0   1   64   66     0.952   120.685   E94
-0   1   64   81     1.050   114.735   E94
-0   1   64   82     1.013   117.414   E94
-1   2   64   63     0.861   122.947   E94
-1   2   64   64     0.816   125.433   E94
-1   2   64   65     0.907   125.781   E94
-1   2   64   66     1.010   118.540   E94
-1   2   64   82     0.923   124.473   E94
-1   3   64   63     0.828   124.890   E94
-1   3   64   64     0.774   128.286   E94
-1   3   64   65     0.973   120.954   E94
-1   3   64   66     0.949   121.821   E94
-1   3   64   81     0.995   118.754   E94
-1   4   64   63     0.845   123.889   E94
-1   4   64   64     0.804   126.131   E94
-1   4   64   65     1.036   117.401   E94
-1   4   64   66     1.010   118.254   E94
-0   5   64   63     0.501   126.170   C94
-0   5   64   64     0.546   127.405   C94
-0   5   64   65     0.664   118.412   C94
-0   5   64   66     0.699   120.478   C94
-0   5   64   78     0.482   127.331   E94
-0   5   64   81     0.605   120.000   #E94
-0   5   64   82     0.597   122.000   #E94
-0   6   64   63     1.112   120.985   E94
-0   6   64   64     1.043   123.922   E94
-0   6   64   65     1.348   115.506   E94
-0   6   64   66     1.156   123.890   E94
-1   9   64   64     0.959   120.924   E94
-1   9   64   65     1.098   119.529   E94
-1   9   64   66     1.013   123.743   E94
-0  10   64   63     0.937   123.695   E94
-0  10   64   64     0.893   125.735   E94
-0  10   64   65     1.016   124.788   E94
-0  10   64   66     1.065   121.125   E94
-0  12   64   63     0.845   126.259   E94
-0  12   64   64     0.869   124.058   E94
-0  12   64   65     1.020   120.198   E94
-0  12   64   66     0.971   122.900   E94
-0  13   64   63     0.845   123.004   E94
-0  13   64   64     0.883   120.111   E94
-0  15   64   63     0.870   124.581   E94
-0  15   64   64     0.882   123.309   E94
-0  15   64   65     1.008   121.049   E94
-0  15   64   66     0.990   121.826   E94
-0  18   64   65     1.065   118.404   E94
-0  18   64   66     1.067   118.002   E94
-0  37   64   63     0.906   117.966   C94
-0  37   64   64     0.854   136.087   C94
-1  37   64   64     0.772   128.673   E94
-0  37   64   65     0.799   134.844   E94
-1  37   64   65     0.942   122.866   E94
-0  37   64   66     0.845   130.337   E94
-0  37   64   78     0.706   135.432   E94
-0  37   64   81     0.917   124.856   E94
-0  37   64   82     0.946   123.684   E94
-1  37   64   82     1.000   119.086   E94
-0  38   64   63     0.988   121.242   E94
-0  38   64   64     0.858   129.014   E94
-0  38   64   65     0.989   127.335   E94
-0  38   64   66     1.022   124.454   E94
-0  39   64   64     1.086   114.312   E94
-0  39   64   65     1.060   122.481   E94
-1  39   64   65     1.204   114.188   E94
-1  39   64   66     1.170   115.157   E94
-0  40   64   63     0.948   123.538   E94
-0  40   64   64     0.928   123.853   E94
-0  40   64   65     0.958   129.125   E94
-0  40   64   81     1.035   123.154   E94
-0  40   64   82     1.183   115.934   E94
-0  43   64   63     0.885   126.749   E94
-0  43   64   64     0.898   124.876   E94
-0  43   64   65     1.024   123.706   E94
-0  43   64   66     1.017   123.409   E94
-0  45   64   63     0.981   120.063   E94
-0  45   64   64     0.921   123.014   E94
-0  45   64   65     1.276   110.521   E94
-0  45   64   66     1.199   113.371   E94
-0  55   64   64     0.907   124.405   E94
-0  55   64   65     1.002   125.220   E94
-1  57   64   65     1.020   117.950   E94
-1  57   64   66     0.959   121.017   E94
-0  58   64   63     1.075   115.646   E94
-0  58   64   64     0.815   131.812   E94
-0  58   64   66     0.978   126.562   E94
-0  62   64   64     0.885   126.560   E94
-0  62   64   65     1.073   121.703   E94
-0  63   64   64     0.866   108.239   C94
-1  63   64   64     0.827   124.584   E94
-0  63   64   66     1.038   111.621   C94
-0  63   64   78     1.172   105.176   E94
-0  63   64   81     1.164   110.895   E94
-0  63   64   82     1.395   101.902   E94
-0  64   64   64     0.967   115.037   E94
-0  64   64   65     0.916   113.570   C94
-1  64   64   66     1.003   118.067   E94
-0  64   64   78     1.194   103.479   E94
-0  64   64   82     1.210   108.553   E94
-0  65   64   66     1.055   115.369   C94
-0  65   64   81     1.168   116.240   E94
-0  66   64   66     0.932   129.624   E94
-0   0   65    0     0.000   104.500   0:*-65-* MMFF94 DEF
-0  39   65   64     1.738   101.550   C94
-0  39   65   66     1.589   106.360   C94
-0  39   65   82     1.740   101.208   E94
-0  44   65   64     1.430   103.829   C94
-0  44   65   66     1.366   110.552   E94
-0  44   65   78     1.419   104.213   E94
-0  59   65   64     1.788   103.452   C94
-0  59   65   81     1.774   104.872   E94
-0   0   66    0     0.000   106.900   0:*-66-* MMFF94 DEF
-0  63   66   64     1.206   103.779   C94
-0  63   66   66     1.406   106.735   C94
-0  63   66   78     1.339   105.365   E94
-0  63   66   81     1.408   106.806   E94
-0  64   66   65     1.709   107.658   C94
-0  65   66   66     1.932   111.306   C94
-0   0   67    0     0.000   119.900   0:*-67-* MMFF94 DEF
-1   0   67    0     0.000   116.600   1:*-67-* MMFF94 DEF
-0   1   67    3     0.982   120.683   E94
-0   1   67    9     1.178   115.581   E94
-0   1   67   32     1.233   119.589   E94
-0   1   67   67     1.257   111.574   E94
-1   2   67   32     1.118   126.320   E94
-1   2   67   67     1.231   113.438   E94
-0   3   67   23     0.567   128.000   #E94
-0   3   67   32     1.290   120.945   E94
-1   3   67   37     1.122   113.631   E94
-1   9   67   30     1.142   118.899   E94
-0   9   67   32     1.325   125.531   E94
-1   9   67   37     1.186   115.979   E94
-0  23   67   32     0.805   120.000   #E94
-1  30   67   32     1.370   114.854   E94
-1  32   67   37     1.240   120.019   E94
-0  32   67   67     1.504   117.327   E94
-1  37   67   67     1.310   110.017   E94
-0   0   68    0     0.000   108.800   0:*-68-* MMFF94 DEF
-0   1   68    1     1.159   108.238   C94
-0   1   68   23     0.772   107.200   C94
-0   1   68   32     0.958   110.757   C94
-0  23   68   23     0.650   104.892   C94
-0  23   68   32     0.659   112.977   C94
-0   0   69    0     0.000   120.300   0:*-69-* MMFF94 DEF
-0  32   69   37     1.123   121.777   C94
-0  32   69   38     1.486   117.217   E94
-0  37   69   37     1.223   116.447   C94
-0  38   69   38     1.122   125.930   E94
-0  31   70   31     0.658   103.978   C94
-0   0   73    0     0.000   106.600   0:*-73-* MMFF94 DEF
-0   1   73   32     1.590   100.180   X94
-0   1   73   72     1.481    96.166   X94
-0  32   73   32     1.665   115.012   X94
-0  32   73   72     1.326   115.134   X94
-0   0   74    0     0.000   113.000   0:*-74-* MMFF94 DEF
-0   3   74    7     1.357   113.010   X94
-0   0   75    0     0.000    94.900   0:*-75-* MMFF94 DEF
-0   1   75    3     1.138    96.779   E94
-0   3   75   19     1.044    91.970   E94
-0   3   75   71     0.729    95.899   X94
-0   0   76    0     0.000   107.600   0:*-76-* MMFF94 DEF
-0  76   76   76     1.434   109.889   X94
-0  76   76   78     1.493   103.519   X94
-0  78   76   78     1.235   109.421   E94
-0   0   77    0     0.000   109.500   0:*-77-* MMFF94 DEF
-0  32   77   32     1.652   109.472   X94
-0   0   78    0     0.000   121.900   0:*-78-* MMFF94 DEF
-1   0   78    0     0.000   126.100   1:*-78-* MMFF94 DEF
-0   1   78   78     0.744   130.960   E94
-0   1   78   81     0.938   121.477   E94
-1   3   78   78     0.827   125.468   E94
-1   3   78   81     0.922   123.748   E94
-0   5   78   76     0.584   123.407   X94
-0   5   78   78     0.546   128.000   C94
-0   5   78   79     0.617   122.000   #E94
-0   5   78   81     0.542   109.881   C94
-1   9   78   78     0.863   129.501   E94
-1   9   78   81     0.991   125.857   E94
-0  37   78   76     0.770   137.282   E94
-0  37   78   78     0.803   128.249   E94
-0  37   78   81     0.864   128.714   E94
-0  38   78   78     0.844   130.617   E94
-0  38   78   81     1.023   123.532   E94
-0  39   78   64     0.734   138.714   E94
-0  39   78   78     1.202   109.426   E94
-0  40   78   76     0.930   130.150   E94
-0  40   78   78     0.778   135.746   E94
-0  40   78   81     1.058   121.251   E94
-0  44   78   63     0.677   141.902   E94
-0  44   78   64     0.663   142.589   E94
-0  44   78   66     0.816   134.701   E94
-0  44   78   78     1.089   111.702   E94
-0  45   78   76     1.199   114.467   E94
-0  45   78   78     0.915   125.050   E94
-0  45   78   81     1.216   112.926   E94
-0  59   78   64     0.963   128.471   E94
-0  59   78   65     1.097   128.375   E94
-0  59   78   78     1.443   105.916   E94
-0  63   78   64     0.942   117.779   E94
-0  64   78   65     0.835   131.530   E94
-0  64   78   78     1.038   111.834   E94
-0  66   78   78     1.030   118.376   E94
-0  76   78   76     1.245   113.179   X94
-0  76   78   78     1.159   111.900   E94
-0  78   78   78     1.336    99.459   E94
-0  78   78   81     1.302   105.130   C94
-0  79   78   81     1.217   114.792   E94
-0   0   79    0     0.000   103.400   0:*-79-* MMFF94 DEF
-0  78   79   81     1.569   102.043   E94
-0  79   79   81     1.625   104.857   E94
-0   0   80    0     0.000   121.900   0:*-80-* MMFF94 DEF
-1   0   80    0     0.000   128.200   1:*-80-* MMFF94 DEF
-0   1   80   81     0.864   127.147   E94
-1   3   80   81     0.886   128.181   E94
-0   5   80   81     0.651   125.682   C94
-0  18   80   81     1.032   120.869   E94
-0  41   80   81     0.909   125.057   E94
-0  44   80   55     0.918   127.755   E94
-0  44   80   81     1.184   112.411   E94
-0  55   80   59     1.254   120.263   E94
-0  55   80   81     0.991   127.612   E94
-0  56   80   81     1.003   126.038   E94
-0  59   80   81     1.439   112.030   E94
-0  81   80   81     1.205   108.609   C94
-0   0   81    0     0.000   119.500   0:*-81-* MMFF94 DEF
-0   1   81   63     0.996   120.129   E94
-0   1   81   64     0.978   119.970   E94
-0   1   81   78     0.879   126.535   E94
-0   1   81   79     1.144   116.113   E94
-0   1   81   80     0.895   126.324   E94
-1   2   81   78     0.927   125.080   E94
-1   2   81   80     0.895   128.399   E94
-1   9   81   78     1.015   124.270   E94
-1   9   81   80     1.106   120.028   E94
-0  36   81   64     0.522   130.295   E94
-0  36   81   66     0.583   128.738   E94
-0  36   81   78     0.578   124.658   C94
-0  36   81   80     0.575   124.787   C94
-0  37   81   64     0.929   122.408   E94
-1  37   81   64     0.983   119.722   E94
-0  37   81   65     1.184   114.158   E94
-1  37   81   65     1.281   110.477   E94
-1  37   81   78     0.884   126.208   E94
-1  37   81   80     0.940   123.333   E94
-0  63   81   64     1.115   114.945   E94
-0  64   81   65     1.075   122.099   E94
-0  64   81   80     1.143   113.176   E94
-0  66   81   80     1.067   122.250   E94
-0  78   81   80     0.957   110.556   C94
-0  79   81   80     1.379   107.936   E94
-0  32   82   59     1.666   114.660   E94
-0  32   82   64     1.075   131.706   E94
-0  32   82   65     1.238   129.293   E94
-0  59   82   64     1.563   105.660   E94
-0  64   82   65     1.281   112.955   E94
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffbndk.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,68 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1994
-*                         All Rights Reserved
-*
-* MMFF BOND LENGTH, FORCE CONSTANT DEFAULT-RULE PARAMETERS
-* C94 =  Fitted to ab-initio derived core MMFF94 force constants
-* E94 =  Based on Herschberg/Laurie parameterization of Badger's rule
-*
-*   species r0-ref  kb-ref    Source
-    1    6   1.084   5.15     C94
-    1    7   1.001   7.35     C94
-    1    8   0.947   9.10     C94
-    1    9   0.92   10.6      E94
-    1   14   1.48    2.3      E94
-    1   15   1.415   2.95     C94
-    1   16   1.326   4.30     C94
-    1   17   1.28    4.3      E94
-    1   35   1.41    4.2      E94
-    1   53   1.60    2.7      E94
-    6    6   1.512   3.80     C94
-    6    7   1.439   4.55     C94
-    6    8   1.393   5.40     C94
-    6    9   1.353   6.20     C94
-    6   14   1.86    2.6      E94
-    6   15   1.84    2.7      E94
-    6   16   1.812   2.85     C94
-    6   17   1.781   2.75     C94
-    6   35   1.94    2.6      E94
-    6   53   2.16    1.4      E94
-    7    7   1.283   6.00     C94
-    7    8   1.333   5.90     C94
-    7    9   1.36    5.9      E94
-    7   14   1.74    3.7      E94
-    7   15   1.65    4.8      E94
-    7   16   1.674   3.75     C94
-    7   17   1.75    3.5      E94
-    7   35   1.90    2.9      E94
-    7   53   2.10    1.6      E94
-    8    8   1.48    3.6      E94
-    8    9   1.42    4.6      E94
-    8   14   1.63    5.2      E94
-    8   15   1.66    4.7      E94
-    8   16   1.470   9.90     C94
-    8   17   1.70    4.1      E94
-    8   35   1.85    3.4      E94
-    8   53   2.05    1.6      E94
-    9   14   1.57    6.4      E94
-    9   15   1.54    7.1      E94
-    9   16   1.55    6.9      E94
-   14   14   2.32    1.3      E94
-   14   15   2.25    1.5      E94
-   14   16   2.15    2.0      E94
-   14   17   2.02    3.1      E94
-   14   35   2.19    2.1      E94
-   14   53   2.44    1.5      E94
-   15   15   2.21    1.7      E94
-   15   16   2.10    2.4      E94
-   15   17   2.03    3.0      E94
-   15   35   2.21    2.0      E94
-   15   53   2.47    1.4      E94
-   16   16   2.052   2.50     C94
-   16   17   2.04    2.9      E94
-   16   35   2.24    1.9      E94
-   16   53   2.40    1.7      E94
-   17   17   1.99    3.5      E94
-   35   35   2.28    2.4      E94
-   53   53   2.67    1.6      E94
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffbond.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,507 +0,0 @@
-*
-*                 Copyright (c) Merck and Co., Inc., 1994
-*                           All Rights Reserved
-*
-* MMFF BOND PARAMETERS- Rev: 26-OCT-94  Source: MMFF94
-* C94  = CORE MMFF94 parameter - obtained from ab initio data
-* X94  = EXTD MMFF94 parameter - fit to additional ab initio data
-* E94  = r0 from fit to X-ray data, kb from empirical rule
-* #C94 = r0 lies between C94 and E94 values, kb from empirical rule
-* #X94 = r0 lies between X94 and E94 values, kb from empirical rule
-* #E94  = r0 and k both from empirical rules
-*
-*   types       kb         r0    Source
-0   1    1     4.258     1.508   C94
-0   1    2     4.539     1.482   C94
-0   1    3     4.190     1.492   C94
-0   1    4     4.707     1.459   X94
-0   1    5     4.766     1.093   C94
-0   1    6     5.047     1.418   C94
-0   1    8     5.084     1.451   C94
-0   1    9     4.763     1.458   C94
-0   1   10     4.664     1.436   C94
-0   1   11     6.011     1.360   #C94
-0   1   12     2.974     1.773   C94
-0   1   13     2.529     1.949   E94
-0   1   14     1.706     2.090   E94
-0   1   15     2.893     1.805   C94
-0   1   17     2.841     1.813   X94
-0   1   18     3.258     1.772   X94
-0   1   19     2.866     1.830   #X94
-0   1   20     4.650     1.504   C94
-0   1   22     4.286     1.482   E94
-0   1   25     2.980     1.810   #X94
-0   1   26     2.790     1.830   #X94
-0   1   34     3.844     1.480   #C94
-0   1   35     7.915     1.307   X94
-0   1   37     4.957     1.486   C94
-0   1   39     6.114     1.445   C94
-0   1   40     4.922     1.446   C94
-0   1   41     3.830     1.510   #C94
-0   1   43     3.971     1.472   X94
-0   1   45     3.844     1.480   X94
-0   1   46     3.813     1.482   X94
-0   1   54     4.267     1.461   C94
-0   1   55     4.646     1.454   C94
-0   1   56     4.166     1.453   C94
-0   1   57     4.669     1.461   E94
-0   1   58     4.329     1.451   E94
-0   1   61     4.845     1.424   X94
-0   1   62     4.456     1.444   X94
-0   1   63     4.481     1.471   E94
-0   1   64     4.518     1.469   E94
-0   1   67     4.188     1.459   E94
-0   1   68     4.217     1.479   C94
-0   1   72     2.956     1.801   X94
-0   1   73     2.608     1.839   X94
-0   1   75     2.547     1.858   E94
-0   1   78     4.593     1.465   E94
-0   1   80     4.373     1.477   E94
-0   1   81     4.512     1.441   E94
-0   2    2     9.505     1.333   C94
-1   2    2     5.310     1.430   #C94
-1   2    3     4.565     1.468   C94
-0   2    4     9.538     1.297   E94
-1   2    4     5.657     1.415   E94
-0   2    5     5.170     1.083   C94
-0   2    6     5.520     1.373   C94
-1   2    9     6.385     1.360   E94
-0   2   10     6.329     1.362   E94
-0   2   11     6.283     1.350   #X94
-0   2   12     3.390     1.720   #X94
-0   2   13     3.413     1.854   E94
-0   2   14     2.062     2.025   E94
-0   2   15     3.896     1.720   E94
-0   2   17     3.247     1.773   E94
-0   2   18     3.789     1.728   E94
-0   2   19     3.052     1.811   E94
-0   2   20     4.593     1.465   E94
-0   2   22     4.926     1.448   E94
-0   2   25     3.750     1.742   E94
-0   2   30     8.166     1.331   E94
-0   2   34     5.207     1.407   E94
-0   2   35    10.343     1.250   #X94
-1   2   37     5.007     1.449   C94
-1   2   39     6.164     1.368   E94
-0   2   40     6.110     1.370   #C94
-0   2   41     3.746     1.505   C94
-0   2   43     4.928     1.420   E94
-0   2   45     4.725     1.430   #X94
-0   2   46     7.466     1.325   E94
-0   2   55     6.164     1.368   E94
-0   2   56     6.246     1.365   E94
-0   2   62     7.105     1.336   X94
-1   2   63     6.030     1.400   E94
-1   2   64     5.754     1.411   E94
-1   2   67     4.685     1.432   E94
-0   2   72     4.179     1.700   #X94
-1   2   81     6.357     1.361   E94
-1   3    3     4.418     1.489   C94
-1   3    4     5.135     1.438   E94
-0   3    5     4.650     1.101   C94
-0   3    6     5.801     1.355   C94
-0   3    7    12.950     1.222   C94
-0   3    9    10.077     1.290   C94
-1   3    9     6.273     1.364   E94
-0   3   10     5.829     1.369   C94
-0   3   11     6.570     1.340   E94
-0   3   12     3.449     1.715   E94
-0   3   15     3.536     1.748   E94
-0   3   16     4.735     1.665   E94
-0   3   17     2.888     1.808   E94
-0   3   18     3.394     1.760   E94
-0   3   20     3.298     1.530   C94
-0   3   22     4.593     1.465   E94
-0   3   25     3.164     1.792   E94
-1   3   30     4.481     1.471   E94
-0   3   35    11.012     1.237   E94
-1   3   37     4.488     1.457   C94
-1   3   39     5.978     1.375   E94
-0   3   40     6.110     1.370   #C94
-0   3   41     4.286     1.482   E94
-0   3   43     4.928     1.420   X94
-0   3   45     4.531     1.440   E94
-0   3   48     5.412     1.398   E94
-0   3   51     8.562     1.290   #X94
-0   3   53     7.637     1.320   #X94
-0   3   54    10.333     1.280   C94
-1   3   54     2.771     1.563   E94
-0   3   55     4.886     1.422   E94
-0   3   56     4.907     1.421   E94
-1   3   57     5.492     1.422   E94
-1   3   58     5.163     1.409   E94
-0   3   62     7.568     1.322   E94
-1   3   63     5.468     1.423   E94
-1   3   64     5.288     1.431   E94
-0   3   67     8.217     1.304   E94
-0   3   74     5.204     1.639   X94
-0   3   75     4.191     1.710   #X94
-1   3   78     5.705     1.413   E94
-1   3   80     6.719     1.375   E94
-0   4    4    15.206     1.200   #X94
-0   4    5     5.726     1.065   X94
-0   4    6     7.193     1.328   E94
-0   4    7    14.916     1.176   E94
-0   4    9    15.589     1.172   E94
-1   4    9     7.041     1.338   E94
-0   4   10     6.824     1.345   E94
-0   4   15     4.330     1.690   E94
-0   4   20     5.178     1.436   E94
-0   4   22     5.400     1.426   E94
-0   4   30    10.227     1.282   E94
-1   4   37     5.445     1.424   E94
-0   4   42    16.582     1.160   #X94
-0   4   43     6.947     1.341   E94
-1   4   63     5.633     1.416   E94
-1   4   64     5.492     1.422   E94
-0   5   19     2.254     1.485   X94
-0   5   20     4.852     1.093   C94
-0   5   22     5.191     1.082   C94
-0   5   30     5.176     1.086   C94
-0   5   37     5.306     1.084   C94
-0   5   41     3.256     1.144   C94
-0   5   57     5.633     1.076   C94
-0   5   63     5.531     1.080   C94
-0   5   64     5.506     1.080   C94
-0   5   78     5.506     1.080   C94
-0   5   80     5.633     1.076   C94
-0   6    6     4.088     1.449   E94
-0   6    8     5.059     1.450   C94
-0   6    9     4.491     1.395   E94
-0   6   10     5.982     1.410   C94
-0   6   15     4.757     1.661   E94
-0   6   17     5.779     1.608   E94
-0   6   18     5.326     1.630   #X94
-0   6   19     4.661     1.660   #X94
-0   6   20     5.623     1.433   C94
-0   6   21     7.794     0.972   C94
-0   6   22     4.556     1.433   E94
-0   6   24     7.403     0.981   C94
-0   6   25     5.243     1.630   #X94
-0   6   26     5.481     1.618   E94
-0   6   29     7.839     0.973   C94
-0   6   30     9.359     1.271   E94
-0   6   33     7.143     0.986   X94
-0   6   37     5.614     1.376   C94
-0   6   39     4.629     1.388   E94
-0   6   40     4.609     1.389   E94
-0   6   41     6.754     1.342   E94
-0   6   43     3.937     1.426   E94
-0   6   45     4.321     1.404   X94
-0   6   54     5.117     1.365   E94
-0   6   55     4.772     1.381   E94
-0   6   57     7.128     1.330   E94
-0   6   58     4.792     1.380   E94
-0   6   63     7.324     1.324   E94
-0   6   64     6.664     1.345   E94
-0   7   17     8.770     1.500   #X94
-0   7   46     9.329     1.235   X94
-0   7   74     9.129     1.490   #X94
-0   8    8     3.264     1.420   E94
-0   8    9     4.581     1.342   E94
-0   8   10     3.909     1.378   E94
-0   8   12     3.371     1.761   E94
-0   8   15     4.060     1.652   E94
-0   8   17     3.901     1.663   E94
-0   8   19     4.254     1.700   E94
-0   8   20     5.107     1.456   C94
-0   8   22     4.223     1.457   E94
-0   8   23     6.490     1.019   C94
-0   8   25     4.629     1.660   E94
-0   8   26     4.027     1.699   E94
-0   8   34     3.775     1.386   E94
-0   8   39     3.435     1.408   E94
-0   8   40     3.710     1.390   E94
-0   8   43     3.977     1.374   E94
-0   8   45     4.267     1.358   E94
-0   8   46     5.519     1.301   E94
-0   8   55     4.229     1.360   E94
-0   8   56     3.995     1.373   E94
-0   9    9     7.256     1.243   E94
-1   9    9     3.808     1.384   E94
-0   9   10     4.480     1.347   E94
-0   9   12     3.635     1.739   E94
-0   9   15     3.791     1.671   E94
-0   9   18     4.465     1.626   E94
-0   9   19     3.687     1.741   E94
-0   9   20     4.401     1.447   E94
-0   9   25     5.379     1.619   E94
-0   9   27     6.230     1.026   C94
-0   9   34     3.223     1.423   E94
-0   9   35     5.095     1.366   E94
-1   9   37     5.529     1.393   E94
-1   9   39     4.685     1.337   E94
-0   9   40     4.382     1.352   E94
-0   9   41     5.650     1.388   E94
-0   9   45     4.857     1.329   E94
-0   9   53     7.291     1.242   X94
-0   9   54     4.991     1.323   E94
-0   9   55     3.825     1.383   E94
-0   9   56     4.602     1.341   E94
-1   9   57     6.824     1.345   E94
-0   9   62     4.749     1.334   E94
-1   9   63     6.824     1.345   E94
-1   9   64     5.458     1.396   E94
-0   9   67     6.752     1.258   E94
-1   9   78     6.644     1.351   E94
-1   9   81     3.909     1.378   E94
-0  10   10     3.977     1.374   E94
-0  10   13     3.110     1.878   E94
-0  10   14     1.967     2.029   E94
-0  10   15     3.593     1.686   E94
-0  10   17     3.930     1.661   E94
-0  10   20     4.240     1.456   E94
-0  10   22     4.970     1.418   E94
-0  10   25     3.820     1.714   E94
-0  10   26     3.651     1.727   E94
-0  10   28     6.663     1.015   C94
-0  10   34     3.960     1.375   E94
-0  10   35     4.898     1.375   E94
-0  10   37     5.482     1.395   E94
-0  10   39     4.382     1.352   E94
-0  10   40     3.841     1.382   E94
-0  10   41     7.466     1.325   E94
-0  10   45     3.524     1.402   E94
-0  10   63     6.137     1.369   E94
-0  10   64     5.952     1.376   E94
-0  11   20     6.339     1.348   E94
-0  11   22     5.296     1.389   X94
-0  11   25     6.019     1.583   E94
-0  11   26     6.204     1.575   E94
-0  11   37     6.511     1.342   E94
-0  11   40     4.187     1.440   E94
-0  12   15     2.978     2.031   E94
-0  12   18     2.808     2.051   E94
-0  12   19     2.838     2.050   #X94
-0  12   20     2.859     1.751   C94
-0  12   22     3.056     1.750   #X94
-0  12   25     3.063     2.023   E94
-0  12   26     2.448     2.100   #X94
-0  12   37     3.378     1.721   E94
-0  12   40     3.737     1.731   E94
-0  12   57     3.714     1.694   E94
-0  12   63     3.413     1.718   E94
-0  12   64     3.649     1.699   E94
-0  13   20     2.767     1.920   E94
-0  13   22     2.928     1.902   E94
-0  13   37     3.031     1.891   E94
-0  13   64     3.031     1.891   E94
-0  14   20     0.884     2.332   E94
-0  14   37     1.781     2.075   E94
-0  15   15     2.531     2.050   C94
-0  15   18     2.214     2.094   E94
-0  15   19     2.022     2.146   E94
-0  15   20     2.757     1.822   E94
-0  15   22     3.802     1.727   E94
-0  15   25     2.319     2.112   E94
-0  15   26     2.359     2.106   E94
-0  15   30     3.750     1.731   E94
-0  15   37     3.565     1.765   C94
-0  15   40     3.859     1.666   E94
-0  15   43     3.221     1.717   E94
-0  15   57     3.993     1.713   E94
-0  15   63     3.724     1.733   E94
-0  15   64     3.548     1.747   E94
-0  15   71     4.014     1.341   C94
-0  17   20     2.397     1.865   E94
-0  17   22     2.566     1.844   E94
-0  17   37     3.098     1.787   E94
-0  17   43     4.900     1.601   E94
-0  18   20     3.172     1.780   E94
-0  18   22     2.757     1.822   E94
-0  18   32    10.748     1.450   #X94
-0  18   37     3.281     1.770   X94
-0  18   39     3.504     1.693   X94
-0  18   43     3.301     1.710   #X94
-0  18   48     6.186     1.540   X94
-0  18   55     4.432     1.628   E94
-0  18   58     2.568     1.783   E94
-0  18   62     5.510     1.570   #X94
-0  18   63     3.524     1.749   E94
-0  18   64     3.856     1.723   E94
-0  18   80     4.150     1.702   E94
-0  19   20     2.288     1.900   E94
-0  19   37     3.072     1.809   E94
-0  19   40     4.470     1.686   E94
-0  19   63     3.219     1.795   E94
-0  19   75     1.600     2.226   E94
-0  20   20     3.663     1.526   C94
-0  20   22     4.251     1.484   E94
-0  20   25     2.718     1.838   E94
-0  20   26     2.588     1.853   E94
-0  20   30     3.977     1.507   C94
-0  20   34     4.171     1.460   E94
-0  20   37     3.740     1.516   E94
-0  20   40     4.784     1.427   E94
-0  20   41     4.286     1.482   E94
-0  20   43     3.737     1.487   E94
-0  20   45     3.844     1.480   E94
-0  22   22     3.969     1.499   C94
-0  22   30     3.785     1.513   E94
-0  22   34     4.103     1.464   E94
-0  22   37     4.481     1.471   E94
-0  22   40     4.188     1.459   E94
-0  22   41     5.071     1.441   E94
-0  22   43     4.070     1.466   E94
-0  22   45     4.311     1.452   E94
-0  23   39     7.112     1.012   C94
-0  23   62     6.339     1.026   X94
-0  23   67     6.610     1.019   #E94
-0  23   68     5.899     1.038   C94
-0  25   25     1.514     2.253   E94
-0  25   32     8.296     1.510   #X94
-0  25   37     3.586     1.755   E94
-0  25   39     4.370     1.676   E94
-0  25   40     4.629     1.660   E94
-0  25   43     3.237     1.762   X94
-0  25   57     4.356     1.699   E94
-0  25   63     3.711     1.745   E94
-0  25   71     3.001     1.411   X94
-0  25   72     3.744     1.950   #X94
-0  26   26     1.414     2.279   E94
-0  26   34     3.395     1.748   E94
-0  26   37     3.207     1.788   E94
-0  26   40     4.870     1.646   E94
-0  26   71     2.959     1.415   C94
-0  28   40     6.576     1.018   C94
-0  28   43     6.265     1.028   X94
-0  28   48     6.413     1.024   X94
-0  30   30     9.579     1.343   C94
-1  30   30     5.355     1.428   E94
-0  30   40     8.447     1.298   E94
-1  30   67     5.274     1.404   E94
-0  31   70     7.880     0.969   C94
-0  32   41     9.756     1.261   C94
-0  32   45     9.420     1.233   X94
-0  32   67     7.926     1.269   E94
-0  32   68     4.398     1.348   C94
-0  32   69     6.098     1.261   C94
-0  32   73     8.427     1.510   #X94
-0  32   77    10.648     1.450   #X94
-0  32   82     8.594     1.252   E94
-0  34   36     6.163     1.028   C94
-0  34   37     4.347     1.450   E94
-0  34   43     4.401     1.351   E94
-0  35   37     9.767     1.262   E94
-0  35   63    12.760     1.207   E94
-0  36   54     6.529     1.022   C94
-0  36   55     6.744     1.014   C94
-0  36   56     6.490     1.017   C94
-0  36   58     6.610     1.019   #E94
-0  36   81     6.980     1.016   C94
-0  37   37     5.573     1.374   C94
-1  37   37     5.178     1.436   E94
-0  37   38     5.737     1.333   C94
-0  37   39     5.978     1.375   E94
-1  37   39     5.650     1.388   E94
-0  37   40     6.168     1.398   C94
-0  37   41     4.537     1.468   E94
-0  37   43     4.764     1.428   X94
-0  37   45     4.705     1.431   E94
-0  37   46     6.191     1.367   E94
-0  37   55     6.615     1.352   E94
-0  37   56     5.055     1.414   E94
-1  37   57     5.092     1.440   E94
-0  37   58     7.432     1.326   E94
-1  37   58     5.055     1.414   E94
-0  37   61     5.724     1.385   E94
-0  37   62     7.137     1.335   E94
-0  37   63     6.095     1.372   C94
-1  37   63     5.178     1.436   E94
-0  37   64     6.161     1.379   C94
-1  37   64     5.265     1.432   E94
-1  37   67     4.725     1.430   E94
-0  37   69     5.396     1.352   C94
-0  37   78     6.719     1.375   E94
-0  37   81     3.987     1.471   E94
-1  37   81     4.531     1.440   E94
-0  38   38     5.002     1.246   C94
-0  38   63     7.299     1.330   E94
-0  38   64     6.978     1.340   E94
-0  38   69     5.036     1.321   E94
-0  38   78     6.218     1.366   E94
-0  39   40     4.101     1.367   E94
-0  39   45     3.524     1.402   E94
-0  39   63     6.301     1.364   C94
-1  39   63     6.137     1.369   E94
-0  39   64     6.357     1.361   E94
-1  39   64     5.482     1.395   E94
-0  39   65     5.513     1.339   C94
-0  39   78     6.137     1.369   E94
-0  40   40     4.248     1.359   E94
-0  40   45     4.305     1.356   E94
-0  40   46     4.727     1.335   E94
-0  40   54     6.817     1.256   E94
-0  40   63     6.733     1.348   E94
-0  40   64     6.644     1.351   E94
-0  40   78     5.900     1.378   E94
-0  41   41     5.029     1.443   E94
-0  41   55     5.577     1.391   E94
-0  41   62     7.137     1.335   E94
-0  41   72     4.519     1.678   X94
-0  41   80     5.222     1.434   E94
-0  42   61    16.223     1.087   E94
-0  43   43     4.211     1.361   E94
-0  43   45     3.710     1.390   E94
-0  43   64     5.389     1.399   E94
-0  44   63     3.589     1.717   C94
-0  44   65     3.374     1.684   C94
-0  44   78     3.711     1.734   E94
-0  44   80     3.910     1.719   E94
-0  45   63     5.119     1.411   E94
-0  45   64     5.076     1.413   E94
-0  45   78     5.724     1.385   E94
-0  47   53    12.192     1.140   #X94
-0  49   50     6.812     0.991   C94
-0  51   52     7.100     0.987   X94
-0  55   57     7.227     1.319   C94
-0  55   62     3.977     1.374   E94
-0  55   64     5.529     1.393   E94
-0  55   80     7.500     1.324   E94
-0  56   57     4.137     1.383   C94
-0  56   63     5.900     1.378   E94
-0  56   80     6.470     1.357   E94
-1  57   63     5.400     1.426   E94
-1  57   64     5.135     1.438   E94
-0  58   63     6.794     1.346   E94
-0  58   64     6.164     1.368   E94
-0  59   63     5.787     1.360   C94
-0  59   65     4.756     1.388   C94
-0  59   78     6.127     1.364   E94
-0  59   80     7.064     1.332   E94
-0  59   82     3.855     1.431   E94
-0  60   61    15.749     1.170   #X94
-0  62   63     6.947     1.341   E94
-0  62   64     6.273     1.364   E94
-1  63   63     5.729     1.412   E94
-0  63   64     7.118     1.377   C94
-0  63   66     8.326     1.313   C94
-0  63   72     4.503     1.679   E94
-0  63   78     7.434     1.352   E94
-0  63   81     7.778     1.316   E94
-0  64   64     4.313     1.418   C94
-1  64   64     4.926     1.448   E94
-0  64   65     8.258     1.335   C94
-0  64   66     4.456     1.369   C94
-0  64   78     5.492     1.422   E94
-0  64   81     5.824     1.381   E94
-0  64   82     6.794     1.346   E94
-0  65   66     7.243     1.323   C94
-0  65   78     8.447     1.298   E94
-0  65   81     5.223     1.313   E94
-0  65   82     5.622     1.297   E94
-0  66   66     3.874     1.368   C94
-0  66   78     6.385     1.360   E94
-0  66   81     3.960     1.375   E94
-0  67   67     6.085     1.280   E94
-0  71   75     2.852     1.423   X94
-0  72   73     2.628     2.035   X94
-0  76   76     4.286     1.357   X94
-0  76   78     6.824     1.345   X94
-0  78   78     5.573     1.374   C94
-0  78   79     8.890     1.287   E94
-0  78   81     5.046     1.381   C94
-0  79   79     6.408     1.269   E94
-0  79   81     4.305     1.356   E94
-0  80   81     8.237     1.335   C94
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffchg.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,512 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1994
-*                         All Rights Reserved
-*
-* MMFF BOND-CHARGE INCREMENTS - Rev: 26-OCT-94  Source: MMFF94
-* C94  - CORE MMFF94 parameter, obtained from fit to dipole moments
-* #C94 - CORE MMFF94 parameter, either fixed or adjusted to fit
-*        HF/6-31G* interaction energies
-* X94  - EXTD MMFF94 parameter, obtained from fit to dipole moments
-* #X94 - EXTD MMFF94 parameter, fixed in the fit to dipole moments
-* E94  - derived from partial bond charge increments (empirical rule)
-*
-*  types       bci     Source
-0   1    1    0.0000   #C94
-0   1    2   -0.1382   C94
-0   1    3   -0.0610   #C94
-0   1    4   -0.2000   #X94
-0   1    5    0.0000   #C94
-0   1    6   -0.2800   #C94
-0   1    8   -0.2700   #C94
-0   1    9   -0.2460   #C94
-0   1   10   -0.3001   C94
-0   1   11   -0.3400   #C94
-0   1   12   -0.2900   #C94
-0   1   13   -0.2300   #X94
-0   1   14   -0.1900   #X94
-0   1   15   -0.2300   #C94
-0   1   17   -0.1935   X94
-0   1   18   -0.1052   X94
-0   1   19    0.0805   X94
-0   1   20    0.0000   #C94
-0   1   22   -0.0950   E94
-0   1   25    0.0000   #X94
-0   1   26   -0.1669   X94
-0   1   34   -0.5030   C94
-0   1   35   -0.4274   X94
-0   1   37   -0.1435   C94
-0   1   39   -0.2556   C94
-0   1   40   -0.3691   C94
-0   1   41    0.1060   #C94
-0   1   43   -0.3557   X94
-0   1   45   -0.2402   X94
-0   1   46   -0.3332   X94
-0   1   54   -0.3461   C94
-0   1   55   -0.4895   C94
-0   1   56   -0.3276   C94
-0   1   57   -0.1050   E94
-0   1   58   -0.4880   E94
-0   1   61   -0.2657   X94
-0   1   62   -0.2000   #X94
-0   1   63   -0.1800   E94
-0   1   64   -0.1810   E94
-0   1   67   -0.0990   E94
-0   1   68   -0.2560   #C94
-0   1   72   -0.5500   #X94
-0   1   73   -0.0877   X94
-0   1   75   -0.2550   E94
-0   1   78   -0.1680   E94
-0   1   80   -0.1440   E94
-0   1   81   -0.5140   E94
-0   2    2    0.0000   #C94
-1   2    2    0.0000   #C94
-1   2    3   -0.0144   C94
-0   2    4   -0.0650   E94
-1   2    4   -0.0650   E94
-0   2    5    0.1500   #C94
-0   2    6   -0.0767   C94
-1   2    9   -0.1710   E94
-0   2   10   -0.1090   E94
-0   2   11   -0.1495   X94
-0   2   12   -0.1400   #X94
-0   2   13   -0.1100   #X94
-0   2   14   -0.0900   #X94
-0   2   15   -0.1010   E94
-0   2   17   -0.0560   E94
-0   2   18    0.0170   E94
-0   2   19    0.2290   E94
-0   2   20    0.1160   E94
-0   2   22    0.0400   E94
-0   2   25    0.1470   E94
-0   2   30   -0.0310   E94
-0   2   34   -0.3560   E94
-0   2   35   -0.3500   #X94
-1   2   37    0.0284   C94
-1   2   39    0.0310   E94
-0   2   40   -0.1000   #C94
-0   2   41    0.2500   #C94
-0   2   43   -0.1910   E94
-0   2   45   -0.2044   X94
-0   2   46   -0.2940   E94
-0   2   55   -0.3410   E94
-0   2   56   -0.3030   E94
-0   2   62   -0.0500   #X94
-1   2   63   -0.0450   E94
-1   2   64   -0.0460   E94
-1   2   67    0.0360   E94
-0   2   72   -0.4500   #X94
-1   2   81   -0.3790   E94
-1   3    3    0.0000   #C94
-1   3    4   -0.1050   E94
-0   3    5    0.0600   #C94
-0   3    6   -0.1500   #C94
-0   3    7   -0.5700   #C94
-0   3    9   -0.4500   #C94
-1   3    9   -0.2110   E94
-0   3   10   -0.0600   C94
-0   3   11   -0.2220   E94
-0   3   12   -0.2090   E94
-0   3   15   -0.1410   E94
-0   3   16   -0.3800   #X94
-0   3   17   -0.0960   E94
-0   3   18   -0.0230   E94
-0   3   20    0.0530   #C94
-0   3   22    0.0000   E94
-0   3   25    0.1070   E94
-1   3   30   -0.0710   E94
-0   3   35   -0.3610   E94
-1   3   37    0.0862   C94
-1   3   39   -0.0090   E94
-0   3   40   -0.0500   #C94
-0   3   41    0.1470   E94
-0   3   43   -0.2363   X94
-0   3   45   -0.1650   E94
-0   3   48   -0.4300   E94
-0   3   51   -0.9500   #X94
-0   3   53   -0.0134   X94
-0   3   54   -0.4000   #C94
-1   3   54   -0.3290   E94
-0   3   55   -0.3810   E94
-0   3   56   -0.3430   E94
-1   3   57   -0.0100   E94
-1   3   58   -0.3930   E94
-0   3   62   -0.0300   E94
-1   3   63   -0.0850   E94
-1   3   64   -0.0860   E94
-0   3   67   -0.0040   E94
-0   3   74   -0.3190   X94
-0   3   75   -0.2474   X94
-1   3   78   -0.0730   E94
-1   3   80   -0.0490   E94
-0   4    5    0.1770   E94
-0   4    6   -0.0430   E94
-0   4    7   -0.4870   E94
-0   4    9   -0.3000   E94
-1   4    9   -0.1060   E94
-0   4   10   -0.0440   E94
-0   4   15   -0.0360   E94
-0   4   20    0.1810   E94
-0   4   22    0.1050   E94
-0   4   30    0.0340   E94
-1   4   37    0.0730   E94
-0   4   40   -0.0640   E94
-0   4   42   -0.5571   X94
-0   4   43   -0.1260   E94
-1   4   63    0.0200   E94
-1   4   64    0.0190   E94
-0   5   19    0.2000   #X94
-0   5   20    0.0000   #C94
-0   5   22   -0.1000   #C94
-0   5   30   -0.1500   #C94
-0   5   37   -0.1500   #C94
-0   5   41    0.2203   C94
-0   5   57   -0.1500   #C94
-0   5   63   -0.1500   #C94
-0   5   64   -0.1500   #C94
-0   5   78   -0.1500   #C94
-0   5   80   -0.1500   #C94
-0   6    6    0.0000   #C94
-0   6    8   -0.1000   #C94
-0   6    9   -0.0630   E94
-0   6   10    0.0355   C94
-0   6   15    0.0070   E94
-0   6   17    0.0520   E94
-0   6   18    0.1837   X94
-0   6   19    0.2974   X94
-0   6   20    0.2579   C94
-0   6   21    0.4000   #C94
-0   6   22    0.1480   E94
-0   6   24    0.5000   #C94
-0   6   25    0.2712   X94
-0   6   26    0.1010   E94
-0   6   29    0.4500   #C94
-0   6   30    0.0770   E94
-0   6   33    0.5000   #X94
-0   6   37    0.0825   C94
-0   6   39    0.1390   E94
-0   6   40   -0.0210   E94
-0   6   41    0.2950   E94
-0   6   43   -0.0830   E94
-0   6   45   -0.0090   X94
-0   6   54   -0.1810   E94
-0   6   55   -0.2330   E94
-0   6   57    0.1380   E94
-0   6   58   -0.2450   E94
-0   6   63    0.0630   E94
-0   6   64    0.0620   E94
-0   7   17    0.5000   #X94
-0   7   46    0.1618   X94
-0   7   74    0.5000   #X94
-0   8    8    0.0000   #C94
-0   8    9   -0.0530   E94
-0   8   10    0.0090   E94
-0   8   12   -0.0510   E94
-0   8   15    0.0170   E94
-0   8   17    0.0620   E94
-0   8   19    0.3470   E94
-0   8   20    0.2096   C94
-0   8   22    0.1580   E94
-0   8   23    0.3600   #C94
-0   8   25    0.2679   X94
-0   8   26    0.1110   E94
-0   8   34   -0.2380   E94
-0   8   39    0.1490   E94
-0   8   40   -0.0110   E94
-0   8   43   -0.0730   E94
-0   8   45   -0.0070   E94
-0   8   46   -0.1760   E94
-0   8   55   -0.2230   E94
-0   8   56   -0.1850   E94
-0   9    9    0.0000   #C94
-0   9   10    0.0620   E94
-0   9   12    0.0020   E94
-0   9   15    0.0700   E94
-0   9   18    0.1880   E94
-0   9   19    0.4000   E94
-0   9   20    0.2870   E94
-0   9   25    0.3180   E94
-0   9   27    0.4000   #C94
-0   9   34   -0.1850   E94
-0   9   35   -0.1500   E94
-1   9   37    0.1790   E94
-1   9   39    0.2020   E94
-0   9   40    0.0420   E94
-0   9   41    0.3580   E94
-0   9   45    0.0460   E94
-0   9   53    0.3179   X94
-0   9   54   -0.1180   E94
-0   9   55   -0.1700   E94
-0   9   56   -0.1320   E94
-1   9   57    0.2010   E94
-0   9   62    0.1810   E94
-1   9   63    0.1260   E94
-1   9   64    0.1250   E94
-0   9   67    0.2070   E94
-1   9   78    0.1380   E94
-1   9   81   -0.2080   E94
-0  10   10    0.0000   #C94
-0  10   13    0.0060   E94
-0  10   14    0.0360   E94
-0  10   15    0.0080   E94
-0  10   17    0.0530   E94
-0  10   20    0.2250   E94
-0  10   22    0.1490   E94
-0  10   25    0.2560   E94
-0  10   26    0.1020   E94
-0  10   28    0.3700   #C94
-0  10   34   -0.2470   E94
-0  10   35   -0.2120   E94
-0  10   37    0.1170   E94
-0  10   39    0.1400   E94
-0  10   40   -0.0200   E94
-0  10   41    0.2960   E94
-0  10   45   -0.0160   E94
-0  10   63    0.0640   E94
-0  10   64    0.0630   E94
-0  11   20    0.2980   E94
-0  11   22    0.2317   X94
-0  11   25    0.3290   E94
-0  11   26    0.1750   E94
-0  11   37    0.1900   E94
-0  11   40    0.0530   E94
-0  12   15    0.0680   E94
-0  12   18    0.1860   E94
-0  12   19    0.3701   X94
-0  12   20    0.2900   #C94
-0  12   22    0.2273   X94
-0  12   25    0.3160   E94
-0  12   26    0.2112   X94
-0  12   37    0.1770   E94
-0  12   40    0.0400   E94
-0  12   57    0.1990   E94
-0  12   63    0.1240   E94
-0  12   64    0.1230   E94
-0  13   20    0.2190   E94
-0  13   22    0.1430   E94
-0  13   37    0.1110   E94
-0  13   64    0.0570   E94
-0  14   20    0.1890   E94
-0  14   37    0.0810   E94
-0  15   15    0.0000   #C94
-0  15   18    0.1180   E94
-0  15   19    0.3300   E94
-0  15   20    0.2170   E94
-0  15   22    0.1410   E94
-0  15   25    0.2480   E94
-0  15   26    0.0940   E94
-0  15   30    0.0700   E94
-0  15   37    0.1015   C94
-0  15   40   -0.0280   E94
-0  15   43   -0.0900   E94
-0  15   57    0.1310   E94
-0  15   63    0.0560   E94
-0  15   64    0.0550   E94
-0  15   71    0.1800   #C94
-0  16   16    0.0000   #C94
-0  17   17    0.0000   #X94
-0  17   20    0.1720   E94
-0  17   22    0.0960   E94
-0  17   37    0.0640   E94
-0  17   43   -0.1350   E94
-0  18   18    0.0000   #X94
-0  18   20    0.0990   E94
-0  18   22    0.0230   E94
-0  18   32   -0.6500   #X94
-0  18   37   -0.0090   E94
-0  18   39    0.0140   E94
-0  18   43   -0.1380   X94
-0  18   48   -0.5895   X94
-0  18   55   -0.3580   E94
-0  18   58   -0.3700   E94
-0  18   62    0.2099   X94
-0  18   63   -0.0620   E94
-0  18   64   -0.0630   E94
-0  18   80   -0.0260   E94
-0  19   19    0.0000   #X94
-0  19   20   -0.1130   E94
-0  19   37   -0.2210   E94
-0  19   40   -0.3580   E94
-0  19   63   -0.2740   E94
-0  19   75   -0.3490   E94
-0  20   20    0.0000   #C94
-0  20   22   -0.0760   E94
-0  20   25    0.0310   E94
-0  20   26   -0.1230   E94
-0  20   30   -0.1380   #C94
-0  20   34   -0.4720   E94
-0  20   37   -0.1080   E94
-0  20   40   -0.2450   E94
-0  20   41    0.0710   E94
-0  20   43   -0.3070   E94
-0  20   45   -0.2410   E94
-0  22   22    0.0000   #C94
-0  22   30   -0.0710   E94
-0  22   34   -0.3960   E94
-0  22   37   -0.0320   E94
-0  22   40   -0.1690   E94
-0  22   41    0.1470   E94
-0  22   43   -0.2310   E94
-0  22   45   -0.1650   E94
-0  23   39   -0.2700   #C94
-0  23   62   -0.4000   #X94
-0  23   67   -0.2920   E94
-0  23   68   -0.3600   #C94
-0  25   25    0.0000   #X94
-0  25   32   -0.7000   #X94
-0  25   37   -0.1390   E94
-0  25   39   -0.1160   E94
-0  25   40   -0.2760   E94
-0  25   43   -0.3380   E94
-0  25   57   -0.1170   E94
-0  25   63   -0.1920   E94
-0  25   71   -0.0362   X94
-0  25   72   -0.6773   X94
-0  26   26    0.0000   #X94
-0  26   34   -0.3490   E94
-0  26   37    0.0150   E94
-0  26   40   -0.1220   E94
-0  26   71    0.0960   X94
-0  28   40   -0.4000   #C94
-0  28   43   -0.4200   #X94
-0  28   48   -0.4000   #X94
-0  30   30    0.0000   #C94
-0  30   40   -0.0980   E94
-1  30   67    0.0670   E94
-0  31   70   -0.4300   #C94
-0  32   41    0.6500   #C94
-0  32   45    0.5200   #X94
-0  32   67    0.6330   E94
-0  32   68    0.7500   #C94
-0  32   69    0.7500   #C94
-0  32   73    0.3500   #X94
-0  32   77    0.4500   #X94
-0  32   82    0.6330   E94
-0  34   36    0.4500   #C94
-0  34   37    0.3640   E94
-0  34   43    0.1650   E94
-0  35   37    0.3290   E94
-0  35   63    0.2760   E94
-0  36   54   -0.4000   #C94
-0  36   55   -0.4500   #C94
-0  36   56   -0.4500   #C94
-0  36   58   -0.4570   E94
-4  36   58   -0.4500   #C94
-0  36   81   -0.4500   #C94
-0  37   37    0.0000   #C94
-1  37   37    0.0000   #C94
-0  37   38   -0.3100   #C94
-0  37   39    0.0230   E94
-1  37   39    0.0230   E94
-0  37   40   -0.1000   #C94
-0  37   41    0.1790   E94
-0  37   43   -0.1990   E94
-0  37   45   -0.1330   E94
-0  37   46   -0.3020   E94
-0  37   55   -0.3490   E94
-0  37   56   -0.3110   E94
-1  37   57    0.0220   E94
-0  37   58   -0.3610   E94
-1  37   58   -0.3610   E94
-4  37   58   -0.3500   #C94
-0  37   61   -0.1380   E94
-0  37   62    0.0020   E94
-0  37   63    0.0000   #C94
-1  37   63   -0.0530   E94
-0  37   64    0.0000   #C94
-1  37   64   -0.0540   E94
-1  37   67    0.0280   E94
-0  37   69   -0.0895   C94
-0  37   78   -0.0410   E94
-0  37   81   -0.3870   E94
-1  37   81   -0.3870   E94
-0  38   38    0.0000   #C94
-0  38   63    0.2570   E94
-0  38   64    0.2560   E94
-0  38   69    0.3380   E94
-0  38   78    0.2690   E94
-1  39   39    0.0000   #C94
-0  39   40   -0.1600   E94
-0  39   45   -0.1560   E94
-0  39   63   -0.1516   C94
-1  39   63   -0.0760   E94
-0  39   64   -0.0770   E94
-1  39   64   -0.0770   E94
-0  39   65   -0.4180   C94
-0  39   78   -0.0640   E94
-0  40   40    0.0000   #C94
-0  40   45    0.0040   E94
-0  40   46   -0.1650   E94
-0  40   54   -0.1600   E94
-0  40   63    0.0840   E94
-0  40   64    0.0830   E94
-0  40   78    0.0960   E94
-0  41   41    0.0000   #C94
-0  41   55   -0.5280   E94
-0  41   62   -0.1770   E94
-0  41   72   -0.5000   #X94
-0  41   80   -0.1960   E94
-0  42   61    0.4920   E94
-0  43   43    0.0000   #X94
-0  43   45    0.0660   E94
-0  43   64    0.1450   E94
-0  44   63    0.0400   #C94
-0  44   65   -0.2207   C94
-0  44   78    0.0690   E94
-0  44   80    0.0930   E94
-0  45   63    0.0800   E94
-0  45   64    0.0790   E94
-0  45   78    0.0920   E94
-0  47   53    0.3700   #X94
-0  49   50    0.5673   C94
-0  51   52    0.5000   #X94
-0  55   57    0.3544   C94
-0  55   62    0.3510   E94
-0  55   64    0.2950   E94
-0  55   80    0.3320   E94
-0  56   57    0.4000   #C94
-0  56   63    0.2580   E94
-0  56   80    0.2700   E94
-4  57   58   -0.4000   #C94
-1  57   63   -0.0750   E94
-1  57   64   -0.0760   E94
-0  58   63    0.3080   E94
-0  58   64    0.3070   E94
-0  59   63    0.1400   #C94
-0  59   65   -0.1209   C94
-0  59   78    0.1690   E94
-0  59   80    0.1930   E94
-0  59   82    0.2380   E94
-0  60   61    0.3700   #X94
-0  62   63   -0.0550   E94
-0  62   64   -0.0560   E94
-0  63   63    0.0000   #C94
-1  63   63    0.0000   #C94
-0  63   64    0.0000   #C94
-0  63   66   -0.3381   C94
-0  63   72   -0.4000   E94
-0  63   78    0.0120   E94
-0  63   81   -0.3340   E94
-0  64   64    0.0000   #C94
-0  64   65   -0.2888   C94
-0  64   66   -0.2272   C94
-0  64   78    0.0130   E94
-0  64   81   -0.3330   E94
-0  64   82    0.0820   E94
-0  65   66    0.0000   #C94
-0  65   78    0.3070   E94
-0  65   81   -0.0390   E94
-0  65   82    0.3760   E94
-0  66   66    0.0000   #C94
-0  66   78    0.2990   E94
-0  66   81   -0.0470   E94
-0  71   75   -0.0958   X94
-0  72   73    0.4500   #X94
-0  76   76    0.0000   #X94
-0  76   78    0.4000   #X94
-0  78   78    0.0000   #C94
-1  78   78    0.0000   #C94
-0  78   79   -0.3030   E94
-0  78   81   -0.3500   #C94
-0  79   81   -0.0430   E94
-0  80   81   -0.4000   #C94
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffdef.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,192 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1994
-*                         All Rights Reserved
-*
-*      PRIMARY
-* MMFF   MMFF
-*SYMBOL  TYPE   DEFAULT TYPES       DEFINITION
-*
-   CR      1    1    1    1    0    ALKYL CARBON
-   C=C     2    2    2    1    0    VINYLIC
-*  CSP2    2    2    2    1    0    GENERIC CSP2
-*  CGD     2    2    2    1    0    GUANIDINE CARBON
-   C=O     3    3    3    1    0    GENERAL CARBONYL C
-*  C=N     3    3    3    1    0    C=N
-*  C=OR    3    3    3    1    0    KETONE OR ALDEHYDE CO
-*  C=ON    3    3    3    1    0    AMIDE CARBONYL
-*  COO     3    3    3    1    0    CARBOXYLIC ACID OF EST
-*  COON    3    3    3    1    0    CARBAMATE CARBONYL
-*  COOO    3    3    3    1    0    CARBONIC ACID OR ESTER
-*  C=OS    3    3    3    1    0    THIOESTER, C=O
-*  C=S     3    3    3    1    0    THIOESTER, C=S
-*  C=SN    3    3    3    1    0    THIOAMIDE
-*  CSO2    3    3    3    1    0    CARBON IN >C=SO2
-   CSP     4    4    4    1    0    ACETYLENIC C
-*  =C=     4    4    4    1    0    ALLENIC C
-   HC      5    5    5    5    0    H-C
-*  HSI     5    5    5    5    0    H-SI
-*  HP      5    5    5    5    0    H-P
-   OR      6    6    6    6    0    O-CSP3
-*  OH2     6    6    6    6    0    OXYGEN IN H2O
-*  OC=O    6    6    6    6    0    ESTER OR ACID -O-
-*  OC=C    6    6    6    6    0    ENOL OR PHEMOLIC O
-*  OC=N    6    6    6    6    0    OXYGEN IN -O-C=N MOIETY
-*  OSO3    6    6    6    6    0    DIVALENT O IN SULFATE
-*  OSO2    6    6    6    6    0    DIVALENT O IN SULFITE
-*  OSO     6    6    6    6    0    PAIR OF DIVALENT O ON S
-*  -OS     6    6    6    6    0    OTHER DIVALENT O ON S
-*  OPO3    6    6    6    6    0    DIVALENT O IN PHOSPHATE
-*  OPO2    6    6    6    6    0    DIVALENT O IN PHOSPHITE
-*  OPO     6    6    6    6    0    PAIR OF DIVALENT O ON P
-*  -OP     6    6    6    6    0    OTHER DIVALENT O ON P
-*  -O-     6    6    6    6    0    GENERAL DIVALENT OX
-   O=C     7    7    7    6    0    O=C, GENERIC
-*  O=CN    7    7    7    6    0    O=C IN AMIDES
-*  O=CR    7    7    7    6    0    O=C IN KET, ALD
-*  O=CO    7    7    7    6    0    O=C IN ACIDS, ESTERS
-*  O=S     7    7    7    6    0    TERMINAL O SULFOXIDES
-*  O=N     7    7    7    6    0    NITROSO-GROUP OXYGEN
-   NR      8    8    8    8    0    AMINE N
-   N=C     9    9    9    8    0    N=C, IMINES
-*  N=N     9    9    9    8    0    N=N, AZO COMPOUNDS
-   NC=O   10   10   10    8    0    N-C=O, AMIDES
-*  NC=S   10   10   10    8    0    N-C=S (DELOC LP)
-*  NN=C   10   10   10    8    0    N-N=C (DELOC LP)
-*  NN=N   10   10   10    8    0    N-N=N (DELOC LP)
-   F      11   11   11   11    0    FLUORINE
-   CL     12   12   12   12    0    CHLORINE
-   BR     13   13   13   13    0    BROMINE
-   I      14   14   14   14    0    IODINE
-   S      15   15   15   15    0    THIOL, SULFIDE
-   S=C    16   16   16   15    0    S DOUBLY BONDED TO C
-   S=O    17   17   17   15    0    SULFOXIDE S
-   SO2    18   18   18   15    0    SULFONE S
-*  SO2N   18   18   18   15    0    SULFONAMIDE S
-*  SO3    18   18   18   15    0    SULFONATE S
-*  =SO2   18   18   18   15    0    OXYGENATED SULFONE S
-*  SNO    18   18   18   15    0    NITROGEN ANALOG OF SO2
-   SI     19   19   19   19    0    SILICON
-   CR4R   20   20    1    1    0    C IN CYCLOBUTYL
-   HOR    21   21   21    5    0    H-O, ALCOHOLS
-*  HO     21   21   21    5    0    GENERAL H ON O
-   CR3R   22   22   22    1    0    C IN CYCLOPROPLY
-   HNR    23   23   23    5    0    H-N, AMINES
-*  H3N    23   23   23    5    0    H, AMMONIA
-*  HPYL   23   23   23    5    0    H-N IN PYRROLE
-*  HN     23   23   23    5    0    GENERAL H-N
-   HOCO   24   24   24    5    0    H-O, ACIDS
-*  HOP    24   21   21    5    0    H-O-P, PHOS ACIDS
-   PO4    25   25   25   25    0    PHOSPHODIESTER
-*  PO3    25   25   25   25    0    TETRACRD P, 3 OXYGENS
-*  PO2    25   25   25   25    0    TETRACRD P, 2 OXYGENS
-*  PO     25   25   25   25    0    TETRACRD P, 2 OXYGENS
-*  PTET   25   25   25   25    0    GENERAL TETRACRD P
-   P      26   26   26   25    0    TRICOORDINATE P
-   HN=C   27   27   28    5    0    IMINE N-H
-*  HN=N   27   27   28    5    0    AZO N-H
-   HNCO   28   28   28    5    0    H-N, AMIDES
-*  HNCC   28   28   28    5    0    H-N, ENAMINES
-*  HNCS   28   28   28    5    0    H-N, THIOAMIDES
-*  HNCN   28   28   28    5    0    H-N, HN-C=N
-*  HNNC   28   28   28    5    0    H-N, HN-N=C
-*  HNNN   28   28   28    5    0    H-N, HN-N=N
-*  HSP2   28   28   28    5    0    GENERAL H ON SP2 N
-   HOCC   29   29   29    5    0    H-O, ENOLS, PHENOLS
-*  HOCN   29   29   29    5    0    H-O IN HO-C=N
-   CE4R   30   30    2    1    0    C=C IN 4-RING
-   HOH    31   31   31   31    0    H-OH
-   O2CM   32   32    7    6    0    O, CARBOXYLATE ANION
-*  OXN    32   32    7    6    0    OXIDE ON NITROHGEN
-*  O2N    32   32    7    6    0    NITRO-GROUP OXYGEN
-*  O2NO   32   32    7    6    0    NITRO-GROUP IN NITRATE
-*  O3N    32   32    7    6    0    NITRATE ANION OXYGEN
-*  O-S    32   32    7    6    0    SINGLE TERM O ON TET S
-*  O2S    32   32    7    6    0    SULFONES, SULFONAMIDES
-*  O3S    32   32    7    6    0    SULFONATES, TERM OX
-*  O4S    32   32    7    6    0    SO4(3-)
-*  OSMS   32   32    7    6    0    THIOSULFINATE O (-1/2)
-*  OP     32   32    7    6    0    TERMINAL O, O-P
-*  O2P    32   32    7    6    0    TERMINAL O, O2P GROUP
-*  O3P    32   32    7    6    0    TERMINAL O, O3P GROUP
-*  O4P    32   32    7    6    0    TERMINAL O, PO4(-3)
-*  O4CL   32   32    7    6    0    TERMINAL O IN CLO4(-)
-   HOS    33   33   21    5    0    H-O-S, SULF ACIDS
-   NR+    34   34    8    8    0    N+, QUATERNARY N
-   OM     35   35    6    6    0    OXIDE OXYGEN ON SP3 C
-*  OM2    35   35    6    6    0    OXIDE OXYGEN ON SP2 C
-   HNR+   36   36   36    5    0    H-N+
-*  HNN+   36   36   36    5    0    H ON IMIDAZOLIUM N
-*  HNC+   36   36   36    5    0    H ON PROTONATED N+=C-N
-*  HGD+   36   36   36    5    0    H ON GUANIDINIUM N
-   CB     37   37    2    1    0    AROMATIC C
-   NPYD   38   38    9    8    0    AROMATIC N, PYRIDINE
-   NPYL   39   39   10    8    0    AROMATIC N, PYRROLE
-   NC=C   40   40   10    8    0    N-C=C (DELOC LP)
-*  NC=N   40   40   10    8    0    N-C=N (DELOC LP)
-   CO2M   41   41    3    1    0    C IN CO2- ANION
-*  CS2M   41   41    3    1    0    THIOCARBOXYLATE C
-   NSP    42   42   42    8    0    N TRIPLE BONDED
-   NSO2   43   43   10    8    0    N, SULFONAMIDES
-   STHI   44   44   16   15    0    S IN THIOPHENE
-   NO2    45   45   10    8    0    NITRO GROUP N
-*  NO3    45   45   10    8    0    NITRATE GROUP N
-   N=O    46   46    9    8    0    NITROSO GROUP N
-   NAZT   47   47   42    8    0    TERMINAL N, AZIDE
-   NSO    48   48    9    8    0    DIVAL. N IN S(N)(O) GP
-   O+     49   49    6    6    0    OXONIUM (TRICOORD) O
-   HO+    50   50   21    5    0    H ON OXONIUM OXYGEN
-   O=+    51   51    7    6    0    OXENIUM OXYGEN+
-   HO=+   52   52   21    5    0    H ON OXENIUM O+
-   =N=    53   53   42    8    0    N TWICE DOUBLE BONDED
-   N+=C   54   54    9    8    0    IMINIUM NITROGEN
-*  N+=N   54   54    9    8    0    AZONIUM NITROGEN
-   NCN+   55   55   10    8    0    N IN +N=C-N: ; Q=1/2
-   NGD+   56   56   10    8    0    GUANIDINIUM N; Q=1/3
-   CGD+   57   57    2    1    0    GUANIDINIUM CARBON
-*  CNN+   57   57    2    1    0    C IN +N=C-N RESONANCE
-   NPD+   58   58   10    8    0    N PYRIDINIUM ION
-   OFUR   59   59    6    6    0    AROMATIC O, FURAN
-   C%     60   60    4    1    0    ISONITRILE CARBON
-   NR%    61   61   42    8    0    ISONITRILE N
-   NM     62   62   10    8    0    SULFONAMIDE N-
-   C5A    63   63    2    1    0    ALPHA AROM 5-RING  C
-   C5B    64   64    2    1    0    BETA AROM 5-RING  C
-   N5A    65   65    9    8    0    ALPHA AROM 5-RING N
-   N5B    66   66    9    8    0    ALPHA AROM 5-RING N
-   N2OX   67   67    9    8    0    NITROGEN IN N-OXIDE
-   N3OX   68   68    8    8    0    NITROGEN IN N-OXIDE
-   NPOX   69   69    9    8    0    NITROGEN IN N-OXIDE
-   OH2    70   70   70   70   70    OXYGEN IN WATER
-   HS     71   71    5    5    0    H-S
-   S2CM   72   72   16   15    0    THIOCARBOXYLATE S
-*  S-P    72   72   16   15    0    TERMINAL SULFUR ON P
-*  SM     72   72   16   15    0    TERMINAL SULFUR ON C
-*  SSMO   72   72   16   15    0    TERM S, THIOSULFINATE
-   SO2M   73   73   18   15    0    SULFUR IN SULFINATE
-*  SSOM   73   73   18   15    0    SULFUR, THIOSULFINATE
-   =S=O   74   74   17   15    0    SULFINYL SULFUR, C=S=O
-   -P=C   75   75   26   25    0    P DOUBLY BONDED TO C
-   N5M    76   76    9    8    0    NEG N IN TETRAZOLE AN
-   CLO4   77   77   12   12    0    CHLORINE IN CLO4(-)
-   C5     78   78    2    1    0    GENERAL AROM 5-RING C
-   N5     79   79    9    8    0    GENERAL AROM 5-RING N
-   CIM+   80   80    2    1    0    C IN N-C-N, IM+ ION
-   NIM+   81   81   10    8    0    N IN N-C-N, IM+ ION
-   N5AX   82   82    9    8    0    5R NITROGEN IN N-OXIDE
-*  N5BX   82   82    9    8    0    5R NITROGEN IN N-OXIDE
-*  N5OX   82   82    9    8    0    5R NITROGEN IN N-OXIDE
-   FE+2   87   87   87   87   87    IRON +2 CATION
-   FE+3   88   88   88   88   88    IRON +3 CATION
-   F-     89   89   89   89   89    FLUORIDE ANION
-   CL-    90   90   90   90   90    CHLORIDE ANION
-   BR-    91   91   91   91   91    BROMIDE ANION
-   LI+    92   92   92   92   92    LITHIUM CATION
-   NA+    93   93   93   93   93    SODIUM CATION
-   K+     94   94   94   94   94    POTASSIUM CATION
-   ZN+2   95   95   95   95   95    DIPOSITIVE ZINC CATION
-*  ZINC   95   95   95   95   95    DIPOSITIVE ZINC CATION
-   CA+2   96   96   96   96   96    DIPOSITIVE CALCIUM CATION
-   CU+1   97   97   97   97   97    MONOPOSITIVE COPPER CATION
-   CU+2   98   98   98   98   98    DIPOSITIVE COPPER CATION
-   MG+2   99   99   99   99   99    DIPOSITIVE MAGNESIUM CATION
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffdfsb.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,39 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1994
-*                         All Rights Reserved
-*
-* MMFF Default Stretch-Bend Parameters
-*      Row in
-*  Periodic Table
-*   IR   JR   KR   F(I_J,K)  F(K_J,I)
-    0    1    0      0.15      0.15
-    0    1    1      0.10      0.30
-    0    1    2      0.05      0.35
-    0    1    3      0.05      0.35
-    0    1    4      0.05      0.35
-    0    2    0      0.00      0.00
-    0    2    1      0.00      0.15
-    0    2    2      0.00      0.15
-    0    2    3      0.00      0.15
-    0    2    4      0.00      0.15
-    1    1    1      0.30      0.30
-    1    1    2      0.30      0.50
-    1    1    3      0.30      0.50
-    1    1    4      0.30      0.50
-    2    1    2      0.50      0.50
-    2    1    3      0.50      0.50
-    2    1    4      0.50      0.50
-    3    1    3      0.50      0.50
-    3    1    4      0.50      0.50
-    4    1    4      0.50      0.50
-    1    2    1      0.30      0.30
-    1    2    2      0.25      0.25
-    1    2    3      0.25      0.25
-    1    2    4      0.25      0.25
-    2    2    2      0.25      0.25
-    2    2    3      0.25      0.25
-    2    2    4      0.25      0.25
-    3    2    3      0.25      0.25
-    3    2    4      0.25      0.25
-    4    2    4      0.25      0.25
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffoop.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,127 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1994
-*                         All Rights Reserved
-*
-* MMFF OUT-OF-PLANE PARAMETERS- Rev: 15-OCT-93  Source: MMFF94
-* C94  - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
-* #C94 - Value adjusted from CORE MMFF93 value
-*
-*   MMFF  atom types     koop    Source
-    1    2    1    2     0.030   C94
-    1    2    2    2     0.027   C94
-    1    2    2    3     0.026   C94
-    1    2    2    5     0.013   C94
-    1    2    2   37     0.032   C94
-    2    2    2    5     0.013   C94
-    2    2    3    5     0.012   C94
-    2    2    5    5     0.006   C94
-    2    2    5    6     0.027   C94
-    2    2    5   37     0.017   C94
-    2    2    5   40     0.012   C94
-    2    2    5   41     0.008   C94
-    0    2    0    0     0.020   *-2-*-* C94 DEF
-    1    3    1    7     0.146   C94
-    1    3    2    7     0.138   C94
-    1    3    3    7     0.134   C94
-    1    3    5    7     0.122   C94
-    1    3    6    7     0.141   C94
-    1    3    7   10     0.129   C94
-    1    3    7   37     0.138   C94
-    2    3    5    7     0.113   C94
-    2    3    5    9     0.081   C94
-    2    3    6    7     0.127   C94
-    2    3    7   10     0.116   C94
-    3    3    5    7     0.113   C94
-    3    3    6    7     0.127   C94
-    5    3    5    7     0.103   C94
-    5    3    5    9     0.074   C94
-    5    3    5   54     0.078   C94
-    5    3    6    7     0.119   C94
-    5    3    7   10     0.102   C94
-    5    3    9   40     0.067   C94
-    6    3    7   37     0.127   C94
-    7    3   10   10     0.113   C94
-    7    3   20   20     0.151   C94
-    9    3   40   40     0.057   C94
-    0    3    0    0     0.130   *-3-*-* C94 DEF
-    0    8    0    0     0.000   *-8-*-* C94 DEF
-    1   10    1    3    -0.02    #C94 (C93=-0.034)
-    1   10    3    6    -0.033   C94
-    1   10    3   28    -0.02    #C94 (C93=-0.030)
-    3   10    3   28    -0.030   C94
-    3   10   28   28    -0.019   C94
-    0   10    0    0    -0.020   *-10-*-* C94 DEF
-    0   17    0    0     0.000   *-17-*-* E94 DEF
-    0   26    0    0     0.000   *-26-*-* CE4 DEF
-    5   30   20   30     0.008   C94
-    0   30    0    0     0.010   *-30-*-* C94 DEF
-    1   37   37   37     0.040   C94
-    2   37   37   37     0.031   C94
-    3   37   37   37     0.027   C94
-    5   37   37   37     0.015   C94
-    5   37   37   38     0.046   C94
-    5   37   37   63     0.008   C94
-    5   37   37   64     0.012   C94
-    5   37   37   69     0.016   C94
-    5   37   38   38     0.084   C94
-    6   37   37   37     0.048   C94
-   15   37   37   37     0.025   C94
-   37   37   37   40     0.046   C94
-    0   37    0    0     0.035   *-37-*-* C94 DEF
-    1   39   63   63     0.012   C94
-   23   39   63   63    -0.014   C94
-   23   39   63   65     0.021   C94
-   23   39   65   65     0.062   C94
-    0   39    0    0     0.020   *-39-*-* C94 DEF
-    1   40   28   37    -0.006   C94
-    2   40   28   28    -0.007   C94
-    3   40   28   28    -0.007   C94
-   28   40   28   37     0.004   C94
-    0   40    0    0    -0.005   *-40-*-* C94 DEF
-    1   41   32   32     0.178   C94
-    2   41   32   32     0.161   C94
-    5   41   32   32     0.158   C94
-    0   41    0    0     0.180   *-41-*-* C94 DEF
-    0   43    0    0     0.000   *-43-*-* E94 DEF
-    0   45    0    0     0.150   *-45-*-* E94 DEF
-   50   49   50   50     0.000   #C94
-    0   49    0    0     0.000   *-49-*-* E94 DEF
-    1   54    3   36     0.016   C94
-    3   54   36   36     0.018   C94
-    0   54    0    0     0.020   *-54-*-* C94 DEF
-    1   55   36   57     0.020   #C94
-   36   55   36   57     0.020   #C94
-    0   55    0    0     0.020   *-55-*-* C94 DEF
-    1   56   36   57     0.020   #C94
-   36   56   36   57     0.020   #C94
-    0   56    0    0     0.020   *-56-*-* C94 DEF
-    5   57   55   55     0.038   C94
-   56   57   56   56     0.158   C94
-    0   57    0    0     0.080   *-57-*-* C94 DEF
-    0   58    0    0     0.025   *-58-*-* E94 DEF
-    5   63   39   64     0.019   C94
-    5   63   39   66     0.068   C94
-    5   63   44   64     0.014   C94
-    5   63   44   66     0.055   C94
-    5   63   59   64     0.033   C94
-    5   63   59   66     0.085   C94
-   37   63   39   64     0.010   C94
-    0   63    0    0     0.050   *-63-*-* C94 DEF
-    5   64   63   64     0.006   C94
-    5   64   63   66     0.043   C94
-    5   64   64   65     0.052   C94
-    5   64   65   66     0.094   C94
-   37   64   63   64    -0.011   C94
-    0   64    0    0     0.040   *-64-*-* C94 DEF
-    0   67    0    0     0.070   *-67-*-* E94 DEF
-   32   69   37   37     0.067   C94
-    0   69    0    0     0.070   *-69-*-* C94 DEF
-    0   73    0    0     0.000   *-73-*-* E94 DEF
-    5   78   78   81     0.046   C94
-    0   78    0    0     0.045   *-78-*-* C94 DEF
-    5   80   81   81     0.057   C94
-    0   80    0    0     0.080   *-80-*-* C94 DEF
-   36   81   78   80     0.016   C94
-    0   81    0    0     0.025   *-81-*-* C94 DEF
-    0   82    0    0     0.000   *-82-*-* E94 DEF
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffpbci.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,106 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1994
-*                         All Rights Reserved
-*
-* MMFF Partial Bond Charge Incs and Formal-Charge Adj. Factors: 19-MAY-1994
-*
-* type    pbci      fcadj   Origin/Comment
-0   1     0.000     0.000   Fitted default
-0   2    -0.135     0.000   Fitted default
-0   3    -0.095     0.000   Fitted default
-0   4    -0.200     0.000   Fitted default
-0   5    -0.023     0.000   Fitted default
-0   6    -0.243     0.000   Fitted default
-0   7    -0.687     0.000   Fitted default
-0   8    -0.253     0.000   Fitted default
-0   9    -0.306     0.000   Fitted default
-0  10    -0.244     0.000   Fitted default
-0  11    -0.317     0.000   Fitted default
-0  12    -0.304     0.000   Fitted default
-0  13    -0.238     0.000   Fitted default
-0  14    -0.208     0.000   Fitted default
-0  15    -0.236     0.000   Fitted default
-0  16    -0.475     0.000   Fitted default
-0  17    -0.191     0.000   Fitted default
-0  18    -0.118     0.000   Fitted default
-0  19     0.094     0.000   Fitted default
-0  20    -0.019     0.000   Fitted default
-0  21     0.157     0.000   Fitted default
-0  22    -0.095     0.000   Fitted default
-0  23     0.193     0.000   Fitted default
-0  24     0.257     0.000   Fitted default
-0  25     0.012     0.000   Fitted default
-0  26    -0.142     0.000   Fitted default
-0  27     0.094     0.000   Fitted default
-0  28     0.058     0.000   Fitted default
-0  29     0.207     0.000   Fitted default
-0  30    -0.166     0.000   Fitted default
-0  31     0.161     0.000   Fitted default
-0  32    -0.732     0.500   Fitted default
-0  33     0.257     0.000   Fitted default
-0  34    -0.491     0.000   Fitted default
-0  35    -0.456     0.500   Fitted default
-0  36    -0.031     0.000   Fitted default
-0  37    -0.127     0.000   Fitted default
-0  38    -0.437     0.000   Fitted default
-0  39    -0.104     0.000   Fitted default
-0  40    -0.264     0.000   Fitted default
-0  41     0.052     0.000   Fitted default
-0  42    -0.757     0.000   Fitted default
-0  43    -0.326     0.000   Fitted default
-0  44    -0.237     0.000   Fitted default
-0  45    -0.260     0.000   Fitted default
-0  46    -0.429     0.000   Fitted default
-0  47    -0.418     0.000   Fitted default
-0  48    -0.525     0.000   Fitted default
-0  49    -0.283     0.000   Fitted default
-0  50     0.284     0.000   Fitted default
-0  51    -1.046     0.000   Fitted default
-0  52    -0.546     0.000   Fitted default
-0  53    -0.048     0.000   Fitted default
-0  54    -0.424     0.000   Fitted default
-0  55    -0.476     0.000   Fitted default
-0  56    -0.438     0.000   Fitted default
-0  57    -0.105     0.000   Fitted default
-0  58    -0.488     0.000   Fitted default
-0  59    -0.337     0.000   Fitted default
-0  60    -0.635     0.000   Fitted default
-0  61    -0.265     0.000   Fitted default
-0  62    -0.125     0.250   Fitted default
-0  63    -0.180     0.000   Fitted default
-0  64    -0.181     0.000   Fitted default
-0  65    -0.475     0.000   Fitted default
-0  66    -0.467     0.000   Fitted default
-0  67    -0.099     0.000   == 69
-0  68    -0.135     0.000   Fitted default
-0  69    -0.099     0.000   Fitted default
-0  70    -0.269     0.000   Fitted default
-0  71    -0.071     0.000   Fitted default
-0  72    -0.580     0.500   Fitted default
-0  73    -0.200     0.000   Fitted default
-0  74    -0.301     0.000   Fitted default
-0  75    -0.255     0.000   Fitted default
-0  76    -0.568     0.250   Fitted default
-0  77    -0.282     0.000   Fitted default
-0  78    -0.168     0.000   Fitted default
-0  79    -0.471     0.000   == (65+66)/2
-0  80    -0.144     0.000   Fitted default
-0  81    -0.514     0.000   Fitted default
-0  82    -0.099     0.000   == 69
-0  83     0.000     0.000  Unused
-0  84     0.000     0.000  Unused
-0  85     0.000     0.000  Unused
-0  86     0.000     0.000  Unused
-0  87     0.000     0.000  Unused
-0  88     0.000     0.000  Unused
-0  89     0.000     0.000  Unused
-0  90     0.000     0.000  Unused
-0  91     0.000     0.000  Unused
-0  92     1.000     0.000  Ionic charge
-0  93     1.000     0.000  Ionic charge
-0  94     1.000     0.000  Ionic charge
-0  95     2.000     0.000  Ionic charge
-0  96     2.000     0.000  Ionic charge
-0  97     1.000     0.000  Ionic charge
-0  98     2.000     0.000  Ionic charge
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffprop.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,103 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1993
-*                         All Rights Reserved
-*
-* MMFFPROP - MMFF atom-type properties
-*
-* atype aspec crd val  pilp mltb arom lin sbmb
-    1    6    4    4    0    0    0    0    0
-    2    6    3    4    0    2    0    0    1
-    3    6    3    4    0    2    0    0    1
-    4    6    2    4    0    3    0    1    1
-    5    1    1    1    0    0    0    0    0
-    6    8    2    2    1    0    0    0    0
-    7    8    1    2    0    2    0    0    0
-    8    7    3    3    1    0    0    0    0
-    9    7    2    3    0    2    0    0    1
-   10    7    3    3    1    1    0    0    0
-   11    9    1    1    1    0    0    0    0
-   12   17    1    1    1    0    0    0    0
-   13   35    1    1    1    0    0    0    0
-   14   53    1    1    1    0    0    0    0
-   15   16    2    2    1    0    0    0    0
-   16   16    1    2    0    2    0    0    0
-   17   16    3    4    0    2    0    0    0
-   18   16    4    4    0    0    0    0    0
-   19   14    4    4    0    0    0    0    0
-   20    6    4    4    0    0    0    0    0
-   21    1    1    1    0    0    0    0    0
-   22    6    4    4    0    0    0    0    0
-   23    1    1    1    0    0    0    0    0
-   24    1    1    1    0    0    0    0    0
-   25   15    4    4    0    0    0    0    0
-   26   15    3    3    1    0    0    0    0
-   27    1    1    1    0    0    0    0    0
-   28    1    1    1    0    0    0    0    0
-   29    1    1    1    0    0    0    0    0
-   30    6    3    4    0    2    0    0    1
-   31    1    1    1    0    0    0    0    0
-   32    8    1   12    1    1    0    0    0
-   33    1    1    1    0    0    0    0    0
-   34    7    4    4    0    0    0    0    0
-   35    8    1    1    1    1    0    0    0
-   36    1    1    1    0    0    0    0    0
-   37    6    3    4    0    2    1    0    1
-   38    7    2    3    0    2    1    0    0
-   39    7    3    3    1    1    1    0    1
-   40    7    3    3    1    0    0    0    0
-   41    6    3    4    0    1    0    0    0
-   42    7    1    3    0    3    0    0    0
-   43    7    3    3    1    0    0    0    0
-   44   16    2    2    1    1    1    0    0
-   45    7    3    4    0    2    0    0    0
-   46    7    2    3    0    2    0    0    0
-   47    7    1    2    0    2    0    0    0
-   48    7    2    2    0    0    0    0    0
-   49    8    3    3    0    0    0    0    0
-   50    1    1    1    0    0    0    0    0
-   51    8    2    3    0    2    0    0    0
-   52    1    1    1    0    0    0    0    0
-   53    7    2    4    0    2    0    1    0
-   54    7    3    4    0    2    0    0    1
-   55    7    3   34    0    1    0    0    0
-   56    7    3   34    0    1    0    0    0
-   57    6    3    4    0    2    0    0    1
-   58    7    3    4    0    1    1    0    1
-   59    8    2    2    1    1    1    0    0
-   60    6    1    3    0    3    0    0    0
-   61    7    2    4    0    3    0    1    0
-   62    7    2    2    1    0    0    0    0
-   63    6    3    4    0    2    1    0    1
-   64    6    3    4    0    2    1    0    1
-   65    7    2    3    0    2    1    0    0
-   66    7    2    3    0    2    1    0    0
-   67    7    3    4    0    2    0    0    1
-   68    7    4    4    0    0    0    0    0
-   69    7    3    4    0    1    1    0    0
-   70    8    2    2    1    0    0    0    0
-   71    1    1    1    0    0    0    0    0
-   72   16    1    1    1    1    0    0    0
-   73   16    3    3    0    0    0    0    0
-   74   16    2    4    0    2    0    0    0
-   75   15    2    3    0    2    0    0    1
-   76    7    2    2    1    0    0    0    0
-   77   17    4    4    0    0    0    0    0
-   78    6    3    4    0    2    1    0    1
-   79    7    2    3    0    2    1    0    0
-   80    6    3    4    0    2    0    0    1
-   81    7    3    4    0    1    1    0    1
-   82    7    3    4    0    1    1    0    0
-   87   26    0    0    0    0    0    0    0
-   88   26    0    0    0    0    0    0    0
-   89    9    0    0    0    0    0    0    0
-   90   17    0    0    0    0    0    0    0
-   91   35    0    0    0    0    0    0    0
-   92    3    0    0    0    0    0    0    0
-   93   11    0    0    0    0    0    0    0
-   94   19    0    0    0    0    0    0    0
-   95   30    0    0    0    0    0    0    0
-   96   20    0    0    0    0    0    0    0
-   97   29    0    0    0    0    0    0    0
-   98   29    0    0    0    0    0    0    0
-   99   12    0    0    0    0    0    0    0
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffs_oop.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,128 +0,0 @@
-*
-*   Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999
-*                         All Rights Reserved
-*
-* MMFF94s OUT-OF-PLANE PARAMETERS
-* C94  - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
-* C94S - CORE MMFF94s parameter,adjusted to promote planarity
-* #C94 - Value adjusted from CORE MMFF94 value
-*
-*   MMFF  atom types     koop    Source
-    0    2    0    0     0.020   *-2-*-* C94 DEF
-    1    2    1    2     0.030   C94
-    1    2    2    2     0.027   C94
-    1    2    2    3     0.026   C94
-    1    2    2    5     0.013   C94
-    1    2    2   37     0.032   C94
-    2    2    2    5     0.013   C94
-    2    2    3    5     0.012   C94
-    2    2    5    5     0.006   C94
-    2    2    5    6     0.027   C94
-    2    2    5   37     0.017   C94
-    2    2    5   40     0.012   C94
-    2    2    5   41     0.008   C94
-    0    3    0    0     0.130   *-3-*-* C94 DEF
-    1    3    1    7     0.146   C94
-    1    3    2    7     0.138   C94
-    1    3    3    7     0.134   C94
-    1    3    5    7     0.122   C94
-    1    3    6    7     0.141   C94
-    1    3    7   10     0.129   C94
-    1    3    7   37     0.138   C94
-    2    3    5    7     0.113   C94
-    2    3    5    9     0.081   C94
-    2    3    6    7     0.127   C94
-    2    3    7   10     0.116   C94
-    3    3    5    7     0.113   C94
-    3    3    6    7     0.127   C94
-    5    3    5    7     0.103   C94
-    5    3    5    9     0.074   C94
-    5    3    5   54     0.078   C94
-    5    3    6    7     0.119   C94
-    5    3    7   10     0.102   C94
-    5    3    9   40     0.067   C94
-    6    3    7   37     0.127   C94
-    7    3   10   10     0.113   C94
-    7    3   20   20     0.151   C94
-    9    3   40   40     0.057   C94
-    0    8    0    0     0.000   *-8-*-* C94 DEF
-    0   10    0    0     0.015   *-10-*-* C94S DEF
-    1   10    1    3     0.015   C94S
-    1   10    3    6     0.015   C94
-    1   10    3   28     0.015   C94S
-    3   10    3   28     0.015   C94S
-    3   10   28   28     0.015   C94S
-    0   17    0    0     0.000   *-17-*-* E94 DEF
-    0   26    0    0     0.000   *-26-*-* CE4 DEF
-    0   30    0    0     0.010   *-30-*-* C94 DEF
-    5   30   20   30     0.008   C94
-    0   37    0    0     0.035   *-37-*-* C94 DEF
-    1   37   37   37     0.040   C94
-    2   37   37   37     0.031   C94
-    3   37   37   37     0.027   C94
-    5   37   37   37     0.015   C94
-    5   37   37   38     0.046   C94
-    5   37   37   63     0.008   C94
-    5   37   37   64     0.012   C94
-    5   37   37   69     0.016   C94
-    5   37   38   38     0.084   C94
-    6   37   37   37     0.048   C94
-   15   37   37   37     0.025   C94
-   37   37   37   40     0.046   C94
-    0   39    0    0     0.020   *-39-*-* C94 DEF
-    1   39   63   63     0.012   C94
-   23   39   63   63    -0.014   C94
-   23   39   63   65     0.021   C94
-   23   39   65   65     0.062   C94
-    0   40    0    0     0.030   *-40-*-* C94S DEF
-    1   40   28   37     0.030   C94S
-    2   40   28   28     0.030   C94S
-    3   40   28   28     0.030   C94S
-   28   40   28   37     0.030   C94S
-    0   41    0    0     0.180   *-41-*-* C94 DEF
-    1   41   32   32     0.178   C94
-    2   41   32   32     0.161   C94
-    5   41   32   32     0.158   C94
-    0   43    0    0     0.000   *-43-*-* E94 DEF
-    0   45    0    0     0.150   *-45-*-* E94 DEF
-    0   49    0    0     0.000   *-49-*-* E94 DEF
-   50   49   50   50     0.000   #C94
-    0   54    0    0     0.020   *-54-*-* C94 DEF
-    1   54    3   36     0.016   C94
-    3   54   36   36     0.018   C94
-    0   55    0    0     0.020   *-55-*-* C94 DEF
-    1   55   36   57     0.020   #C94
-   36   55   36   57     0.020   #C94
-    0   56    0    0     0.020   *-56-*-* C94 DEF
-    1   56   36   57     0.020   #C94
-   36   56   36   57     0.020   #C94
-    0   57    0    0     0.080   *-57-*-* C94 DEF
-    5   57   55   55     0.038   C94
-   56   57   56   56     0.158   C94
-    0   58    0    0     0.025   *-58-*-* E94 DEF
-    0   63    0    0     0.050   *-63-*-* C94 DEF
-    5   63   39   64     0.019   C94
-    5   63   39   66     0.068   C94
-    5   63   44   64     0.014   C94
-    5   63   44   66     0.055   C94
-    5   63   59   64     0.033   C94
-    5   63   59   66     0.085   C94
-   37   63   39   64     0.010   C94
-    0   64    0    0     0.040   *-64-*-* C94 DEF
-    5   64   63   64     0.006   C94
-    5   64   63   66     0.043   C94
-    5   64   64   65     0.052   C94
-    5   64   65   66     0.094   C94
-   37   64   63   64    -0.011   C94
-    0   67    0    0     0.070   *-67-*-* E94 DEF
-    0   69    0    0     0.070   *-69-*-* C94 DEF
-   32   69   37   37     0.067   C94
-    0   73    0    0     0.000   *-73-*-* E94 DEF
-    0   78    0    0     0.045   *-78-*-* C94 DEF
-    5   78   78   81     0.046   C94
-    0   80    0    0     0.080   *-80-*-* C94 DEF
-    5   80   81   81     0.057   C94
-    0   81    0    0     0.025   *-81-*-* C94 DEF
-   36   81   78   80     0.016   C94
-    0   82    0    0     0.000   *-82-*-* E94 DEF
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffs_tor.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,939 +0,0 @@
-*
-*   Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999
-*                         All Rights Reserved
-*
-* MMFF94s TORSION PARAMETERS
-* C94  - CORE MMFF94 parameter - from fits to conformational energies
-* C94S - CORE MMFF94s parameter - from fits to conformational energies
-* X94  - EXTD MMFF94 parameter - also from fits to conformational E's
-* E94  - EXTD MMFF94 parameter - from empirical rule
-* #E94 - Adjusted from empirical rule value
-*
-*      atom types       V1      V2      V3     Source
-0   0    1    1    0   0.000   0.000   0.300   C94 0:*-1-1-* Def
-5   0    1    1    0   0.200  -0.800   1.500   C94 5:*-1-1-* Def
-0   1    1    1    1   0.103   0.681   0.332   C94
-5   1    1    1    1   0.144  -0.547   1.126   C94
-0   1    1    1    2  -0.295   0.438   0.584   C94
-0   1    1    1    3   0.066  -0.156   0.143   C94
-0   1    1    1    5   0.639  -0.630   0.264   C94
-0   1    1    1    6  -0.688   1.757   0.477   C94
-5   1    1    1    6   0.000   0.000   0.054   C94
-0   1    1    1    8  -1.420  -0.092   1.101   C94
-5   1    1    1    8   0.000  -0.158   0.323   C94
-0   1    1    1   11   0.593   0.662   1.120   C94
-0   1    1    1   12  -0.678   0.417   0.624   C94
-0   1    1    1   15  -0.714   0.698   0.000   C94
-0   1    1    1   34  -0.647   0.550   0.590   C94
-0   2    1    1    5   0.321  -0.411   0.144   C94
-0   3    1    1    3   0.443   0.000  -1.140   C94
-0   3    1    1    5  -0.256   0.058   0.000   C94
-0   3    1    1    6  -0.679  -0.029   0.000   C94
-0   5    1    1    5   0.284  -1.386   0.314   C94
-0   5    1    1    6  -0.654   1.072   0.279   C94
-0   5    1    1    8  -0.744  -1.235   0.337   C94
-0   5    1    1   10   0.000   0.000   0.418   C94S
-0   5    1    1   11   0.000   0.516   0.291   C94
-0   5    1    1   12   0.678  -0.602   0.398   C94
-0   5    1    1   15   1.142  -0.644   0.367   C94
-0   5    1    1   25   0.000   0.000   0.295   X94
-0   5    1    1   34   0.692  -0.530   0.278   C94
-0   5    1    1   37   0.000   0.000   0.389   C94
-0   5    1    1   39   0.000   0.000   0.278   C94
-0   5    1    1   41   0.000   0.000  -0.141   C94
-0   5    1    1   56   0.000   0.000   0.324   C94
-0   5    1    1   68   0.000   0.000   0.136   C94
-0   6    1    1    6   0.408   1.397   0.961   C94
-5   6    1    1    6   0.313  -1.035   1.631   C94
-0   8    1    1    8   1.055   0.834   0.000   C94
-0  11    1    1   11  -0.387  -0.543   1.405   C94
-0  12    1    1   12   0.000   0.000   0.893   C94
-0  15    1    1   15  -0.177   0.000   0.049   C94
-0   0    1    2    0   0.000   0.000   0.000   C94 0:*-1-2-* Def
-2   0    1    2    0   0.000   0.000   0.000   E94 2:*1-2-* Def
-5   0    1    2    0   0.000   0.000   0.000   C94 5:*-1-2-*  Def
-0   0    1    2    2   0.000   0.000  -0.650   C94 0:*-1-2=2 Def
-5   0    1    2    2   0.000   0.000  -0.650   C94 5:*-1-2=2  Def
-0   1    1    2    1   0.419   0.296   0.282   C94
-0   1    1    2    2  -0.494   0.274  -0.630   C94
-0   1    1    2    5   0.075   0.000   0.358   C94
-0   2    1    2    2  -0.293   0.115  -0.508   C94
-0   2    1    2    5   0.301   0.104   0.507   C94
-0   3    1    2    1   0.565  -0.554   0.234   C94
-0   3    1    2    2  -0.577  -0.482  -0.427   C94
-0   3    1    2    5   0.082   0.000   0.123   C94
-0   5    1    2    1   0.000  -0.184   0.220   C94
-0   5    1    2    2   0.501  -0.410  -0.535   C94
-2   5    1    2    2   0.000   0.000   0.055   C94
-2   5    1    2    3   0.000   0.000  -0.108   C94
-0   5    1    2    5  -0.523  -0.228   0.208   C94
-2   5    1    2   37   0.000   0.000   0.000   C94
-0   6    1    2    1  -0.467   0.000   0.490   C94
-0   6    1    2    2   0.425   0.168  -0.875   C94
-0   6    1    2    5   0.000   0.136   0.396   C94
-0   8    1    2    1  -0.504   0.371   0.557   C94
-0   8    1    2    2   0.541   0.539  -1.009   C94
-0   8    1    2    5   0.000   0.204   0.464   C94
-0   0    1    3    0   0.000   0.400   0.300   C94 0:*-1-3-* Def
-2   0    1    3    0   0.000   0.500   0.350   C94 2:*-1-3-*  Def
-5   0    1    3    0   0.000   0.000   0.000   E94 5:*1-3-* Def
-0   0    1    3    1   0.000   0.000   0.550   C94 0:*-1-3-1 Def
-0   0    1    3    5   0.000   0.200   0.700   C94 0:*-1-3-5 Def
-0   0    1    3    7   0.000   0.400   0.400   C94 0:*-1-3-7 Def
-0   1    1    3    1   0.103   0.177   0.545   C94
-0   1    1    3    5  -0.072   0.316   0.674   C94
-0   1    1    3    6  -0.117  -0.333   0.202   C94
-0   1    1    3    7   0.825   0.139   0.325   C94
-0   1    1    3   10  -0.763   1.244   0.986   C94S
-0   2    1    3    5   0.663  -0.167   0.426   C94
-0   2    1    3    7  -0.758   0.112   0.563   C94
-0   5    1    3    1  -0.073   0.085   0.531   C94
-2   5    1    3    2   0.000   0.000   0.115   C94
-2   5    1    3    3   0.000   0.000   0.446   C94
-0   5    1    3    5  -0.822   0.501   1.008   C94
-0   5    1    3    6   0.000  -0.624   0.330   C94
-0   5    1    3    7   0.659  -1.407   0.308   C94
-0   5    1    3   10  -0.687   1.244   0.136   C94S
-2   5    1    3   37   0.000   0.000   0.056   C94
-0   5    1    3   43   0.000   1.027   0.360   X94
-0   5    1    3   51   0.000   1.543   0.350   X94
-0   5    1    3   53   0.000   0.501   0.000   X94
-0   5    1    3   74   0.000   0.513  -0.344   X94
-0   5    1    3   75   0.000   0.511  -0.186   X94
-0   6    1    3    6   0.447   0.652   0.318   C94
-0   6    1    3    7  -0.395   0.730  -0.139   C94
-0  10    1    3    7   0.530   2.905   2.756   C94S
-0  10    1    3   10   0.465  -0.241   1.850   C94S
-0   0    1    4    0   0.000   0.000   0.000   C94 0:*-1-4-* Def
-0   0    1    6    0   0.000   0.000   0.200   C94 0:*-1-6-* Def
-5   0    1    6    0   0.000  -0.200   0.400   C94 5:*-1-6-*  Def
-0   1    1    6    1  -0.681   0.755   0.755   C94
-5   1    1    6    1   0.000   0.243  -0.596   C94
-0   1    1    6    3  -0.547   0.000   0.320   C94
-0   1    1    6   21   0.000   0.270   0.237   C94
-0   2    1    6   21   0.102   0.460  -0.128   C94
-0   3    1    6   21  -1.652  -1.660   0.283   C94
-0   5    1    6    1   0.571   0.319   0.570   C94
-0   5    1    6    2   0.000   0.000   0.306   C94
-0   5    1    6    3   0.572   0.000  -0.304   C94
-0   5    1    6   21   0.596  -0.276   0.346   C94
-0   5    1    6   25   0.000   0.000   0.061   X94
-0   5    1    6   37   0.000   0.000   0.106   C94
-0   5    1    6   45   0.000   0.000  -0.174   X94
-0   6    1    6    1   0.229  -0.710   0.722   C94
-5   6    1    6    1   0.000   0.000   0.040   C94
-0   6    1    6   21   1.488  -3.401  -0.320   C94
-0  37    1    6   21   0.712   1.320  -0.507   C94
-0   0    1    8    0   0.000  -0.300   0.500   C94 0:*-1-8-* Def
-5   0    1    8    0   0.000   0.000   0.297   E94 5:*1-8-* Def
-0   1    1    8    1  -0.439   0.786   0.272   C94
-5   1    1    8    1   0.115  -0.390   0.658   C94
-0   1    1    8    6  -0.608   0.339   1.496   C94
-0   1    1    8   23  -0.428   0.323   0.280   C94
-0   2    1    8   23   0.594  -0.409   0.155   C94
-0   5    1    8    1   0.393  -0.385   0.562   C94
-0   5    1    8    6   0.598  -0.158   0.399   C94
-0   5    1    8   23  -0.152  -0.440   0.357   C94
-0   0    1    9    0   0.000   0.000   0.000   C94 0:*-1-9-* Def
-5   0    1    9    0   0.000   0.000   0.000   E94 5:*1-9-* Def
-0   5    1    9    3   0.204  -0.335  -0.352   C94
-0   5    1    9   53   0.000   0.000   0.097   X94
-0   0    1   10    0   0.000   0.000   0.300   C94 0:*-1-10-* Def
-5   0    1   10    0   0.000   0.000   0.000   E94 5:*1-10-* Def
-0   0    1   10    3   0.000   0.000   1.000   C94 0:*-1-10-3 Def
-0   1    1   10    3  -0.884   0.578   0.818   C94S
-0   1    1   10    6   0.000  -0.379   0.565   C94S
-0   1    1   10   28   0.750  -0.404   0.369   C94S
-0   3    1   10    3   3.219  -2.699   1.875   C94S
-0   3    1   10   28   0.207   0.461   0.324   C94S
-0   5    1   10    1   0.000   0.000   0.706   C94S
-0   5    1   10    3  -2.334   1.517  -0.065   C94S
-0   5    1   10    6   0.000   0.688   0.665   C94S
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-0   0   62   64    0   0.000   3.600   0.000   E94 0:*-62-64-* Def
-1   0   63   63    0   0.000   1.800   0.000   E94 1:*-63-63-* Def
-0   0   63   64    0   0.000   7.000   0.000   C94 0:*-63-64-* Def
-0   5   63   64    5   0.000   7.000   0.000   C94
-0   5   63   64   64   0.000   7.000   0.000   C94
-0  39   63   64    5   0.000   7.000   0.000   C94
-0  39   63   64   64   0.000   7.000   0.000   C94
-0   0   63   66    0   0.000   7.000   0.000   C94 0:*-63-66-* Def
-0   0   63   78    0   0.000   6.000   0.000   E94 0:*-63-78-* Def
-0   0   63   81    0   0.000   6.000   0.000   E94 0:*-63-81-* Def
-0   0   64   64    0   0.000   7.000   0.000   C94 0:*-64-64-* Def
-1   0   64   64    0   0.000   1.800   0.000   E94 1:*-64-64-* Def
-0   5   64   64    5   0.000   7.000   0.000   C94
-0   5   64   64   63   0.000   7.000   0.000   C94
-0  63   64   64   63   0.000   7.000   0.000   C94
-0   0   64   65    0   0.000   7.000   0.000   C94 0:*-64-65-* Def
-0   0   64   66    0   0.000   7.000   0.000   C94 0:*-64-66-* Def
-0   0   64   78    0   0.000   6.000   0.000   E94 0:*-64-78-* Def
-0   0   64   81    0   0.000   6.000   0.000   E94 0:*-64-81-* Def
-5   0   64   81    0   0.000   6.000   0.000   E94 5:*-64-81-* Def
-0   0   64   82    0   0.000   6.000   0.000   E94 0:*-64-82-* Def
-0   0   65   66    0   0.000   7.000   0.000   C94 0:*-65-66-* Def
-0   0   65   78    0   0.000   6.000   0.000   E94 0:*-65-78-* Def
-0   0   65   81    0   0.000   6.000   0.000   E94 0:*-65-81-* Def
-0   0   65   82    0   0.000   6.000   0.000   E94 0:*-65-82-* Def
-0   0   66   66    0   0.000   7.000   0.000   C94 0:*-66-66-* Def
-0   0   66   78    0   0.000   6.000   0.000   E94 0:*-66-78-* Def
-0   0   66   81    0   0.000   6.000   0.000   E94 0:*-66-81-* Def
-0   0   67   67    0   0.000  12.000   0.000   E94 0:*-67-67-* Def
-5   0   67   67    0   0.000  12.000   0.000   E94 5:*-67-67-* Def
-0   0   76   76    0   0.000   3.600   0.000   E94 0:*-76-76-* Def
-0   0   76   78    0   0.000   3.600   0.000   E94 0:*-76-78-* Def
-0   0   78   78    0   0.000   7.000   0.000   C94 0:*-78-78-* Def
-0   0   78   79    0   0.000   6.000   0.000   E94 0:*-78-79-* Def
-0   0   78   81    0   0.000   4.000   0.000   C94 0:*-78-81-* Def
-0   0   79   79    0   0.000   6.000   0.000   E94 0:*-79-79-* Def
-0   0   79   81    0   0.000   6.000   0.000   E94 0:*-79-81-* Def
-0   0   80   81    0   0.000   4.000   0.000   C94 0:*-80-81-* Def
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffstbn.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,292 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1994
-*                         All Rights Reserved
-*
-* MMFF STRETCH-BEND PARAMETERS- Rev: 23-FEB-93  Source: MMFF94
-* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
-* X94 - EXTD MMFF94 parameter, also from fits to HF/6-31G* 2nd D's
-*
-* types I, J, K    kbaIJK    kbaKJI   Source
-0   1    1    1     0.206     0.206   C94
-0   1    1    2     0.136     0.197   C94
-0   1    1    3     0.211     0.092   C94
-0   1    1    5     0.227     0.070   C94
-0   1    1    6     0.173     0.417   C94
-0   1    1    8     0.136     0.282   C94
-0   1    1   10     0.187     0.338   C94
-0   1    1   11     0.209     0.633   C94
-0   1    1   12     0.176     0.386   C94
-0   1    1   15     0.139     0.217   C94
-0   1    1   34     0.236     0.436   C94
-0   1    1   37     0.152     0.260   C94
-0   1    1   39     0.144     0.595   C94
-0   1    1   41     0.122     0.051   C94
-0   1    1   56     0.262     0.451   C94
-0   1    1   68     0.186     0.125   C94
-0   2    1    2     0.282     0.282   C94
-0   2    1    3     0.206     0.022   C94
-0   2    1    5     0.234     0.088   C94
-0   2    1    6     0.183     0.387   C94
-0   2    1    8     0.214     0.363   C94
-0   3    1    5     0.157     0.115   C94
-0   3    1    6    -0.036     0.456   C94
-0   3    1   10     0.038     0.195   C94
-0   5    1    5     0.115     0.115   C94
-0   5    1    6     0.013     0.436   C94
-0   5    1    8     0.027     0.358   C94
-0   5    1    9     0.040     0.418   C94
-0   5    1   10     0.043     0.261   C94
-0   5    1   11     0.003     0.452   C94
-0   5    1   12    -0.018     0.380   C94
-0   5    1   15     0.018     0.255   C94
-0   5    1   18     0.121     0.218   X94
-0   5    1   20     0.069     0.327   C94
-0   5    1   22     0.055     0.267   X94
-0   5    1   34    -0.003     0.342   C94
-0   5    1   37     0.074     0.287   C94
-0   5    1   39     0.092     0.607   C94
-0   5    1   40     0.023     0.335   C94
-0   5    1   41     0.093     0.118   C94
-0   5    1   54     0.016     0.343   C94
-0   5    1   55     0.030     0.397   C94
-0   5    1   56     0.031     0.384   C94
-0   5    1   68     0.041     0.216   C94
-0   6    1    6     0.320     0.320   C94
-0   6    1   37     0.310     0.160   C94
-0  11    1   11     0.586     0.586   C94
-0  12    1   12     0.508     0.508   C94
-0   1    2    1     0.250     0.250   C94
-0   1    2    2     0.203     0.207   C94
-2   1    2    2     0.222     0.269   C94
-2   1    2    3     0.244     0.292   C94
-0   1    2    5     0.215     0.128   C94
-2   1    2   37     0.246     0.260   C94
-1   2    2    2     0.250     0.219   C94
-2   2    2    3     0.155     0.112   C94
-0   2    2    5     0.207     0.157   C94
-1   2    2    5     0.267     0.159   C94
-0   2    2    6     0.118     0.576   C94
-2   2    2   37     0.143     0.172   C94
-0   2    2   40     0.289     0.390   C94
-0   2    2   41     0.191    -0.047   C94
-1   3    2    5     0.264     0.156   C94
-0   5    2    5     0.140     0.140   C94
-0   5    2    6     0.213     0.502   C94
-2   5    2   37     0.153     0.288   C94
-0   5    2   40     0.070     0.463   C94
-0   5    2   41     0.191     0.005   C94
-0   1    3    1     0.358     0.358   C94
-2   1    3    2     0.246     0.409   C94
-2   1    3    3     0.303     0.145   C94
-0   1    3    5     0.321     0.183   C94
-0   1    3    6     0.338     0.732   C94
-0   1    3    7     0.154     0.856   C94
-0   1    3   10     0.223     0.732   C94
-2   1    3   37     0.217     0.207   C94
-1   2    3    5     0.407     0.159   C94
-1   2    3    6     0.429     0.473   C94
-1   2    3    7     0.214     0.794   C94
-1   2    3    9     0.227     0.610   C94
-1   2    3   10     0.298     0.600   C94
-1   3    3    5     0.251     0.133   C94
-1   3    3    6     0.066     0.668   C94
-1   3    3    7    -0.093     0.866   C94
-0   5    3    5     0.126     0.126   C94
-0   5    3    6     0.174     0.734   C94
-0   5    3    7     0.032     0.805   C94
-0   5    3    9     0.037     0.669   C94
-0   5    3   10     0.169     0.619   C94
-0   5    3   40     0.087     0.685   C94
-0   5    3   54     0.098     0.210   C94
-0   6    3    7     0.494     0.578   C94
-4   6    3   20     1.179     0.752   X94
-2   6    3   37     0.350     0.175   C94
-0   7    3   10     0.771     0.353   C94
-0   7    3   20     0.865    -0.181   C94
-2   7    3   37     0.707     0.007   C94
-0   9    3   40     0.680     0.260   C94
-0  10    3   10     1.050     1.050   C94
-4  20    3   20     0.536     0.536   C94
-0  40    3   40     0.482     0.482   C94
-0   1    6    1     0.309     0.309   C94
-0   1    6    2     0.157     0.375   C94
-0   1    6    3    -0.153     0.252   C94
-0   1    6   21     0.256     0.143   C94
-0   1    6   37     0.163     0.375   C94
-0   2    6    3    -0.228     0.052   C94
-0   2    6   29     0.259     0.163   C94
-4   3    6   20     0.456     0.379   X94
-0   3    6   24     0.215     0.064   C94
-0   3    6   37    -0.225    -0.320   C94
-0   8    6   21     0.304     0.055   C94
-0  10    6   21     0.419     0.158   C94
-0  18    6   33     0.309     0.120   X94
-4  20    6   20     0.739     0.739   C94
-0  29    6   37     0.130     0.241   C94
-0  31    6   31     0.227     0.227   X94
-0   1    8    1     0.312     0.312   C94
-0   1    8    6     0.212     0.354   C94
-0   1    8   23     0.309     0.135   C94
-0   6    8   23     0.418     0.020   C94
-4  20    8   20     0.653     0.653   C94
-0  20    8   23     0.128     0.122   C94
-0  23    8   23     0.190     0.190   C94
-0   1    9    3     0.326     0.580   C94
-0   3    9   27     0.464     0.222   C94
-0   1   10    1     0.063     0.063   C94
-0   1   10    3    -0.021     0.340   C94
-0   1   10    6    -0.024     0.374   C94
-0   1   10   28     0.155    -0.051   C94
-0   3   10    3    -0.219    -0.219   C94
-0   3   10    6     0.497     0.513   C94
-0   3   10   28     0.137     0.066   C94
-0  28   10   28     0.081     0.081   C94
-0   1   15    1     0.125     0.125   C94
-0   1   15   15     0.012     0.238   C94
-0   1   15   37     0.048     0.229   C94
-0   1   15   71     0.080    -0.012   C94
-0  15   15   71     0.172    -0.068   C94
-0  37   15   71     0.187    -0.027   C94
-0  71   15   71     0.045     0.045   C94
-0   1   18    1     0.023     0.023   X94
-0   1   18    6     0.003     0.213   X94
-0   1   18   32    -0.091     0.390   X94
-0   1   18   43    -0.008     0.607   X94
-0   6   18    6     0.088     0.088   X94
-0   6   18   32     0.123     0.369   X94
-0  32   18   32     0.404     0.404   X94
-0  32   18   43     0.384     0.281   X94
-0  43   18   43     0.428     0.428   X94
-0   1   20    5     0.290     0.098   C94
-0   1   20   20     0.179     0.004   C94
-0   3   20    5    -0.049     0.171   C94
-4   3   20   20     0.607     0.437   C94
-0   5   20    5     0.182     0.182   C94
-0   5   20    6     0.051     0.312   C94
-0   5   20    8     0.072     0.226   C94
-0   5   20   12     0.014     0.597   C94
-0   5   20   20     0.101     0.079   C94
-0   5   20   30     0.108     0.123   C94
-4   6   20   20     0.823     0.396   C94
-4   8   20   20     0.701     0.369   C94
-0  12   20   20     0.310     0.000   C94
-4  20   20   20     0.283     0.283   C94
-4  20   20   30     0.340     0.529   C94
-0   1   22    5     0.067     0.174   X94
-0   1   22   22     0.199     0.039   X94
-0   5   22    5     0.254     0.254   C94
-0   5   22   22     0.181     0.108   C94
-5  22   22   22     0.000     0.000   C94
-0   5   26    5    -0.121    -0.121   X94
-0   5   30   20     0.251     0.007   C94
-0   5   30   30     0.267     0.054   C94
-4  20   30   30     0.413     0.705   C94
-0   1   34    1     0.202     0.202   C94
-0   1   34   36     0.160    -0.009   C94
-0  36   34   36     0.087     0.087   C94
-0   1   37   37     0.485     0.311   C94
-1   2   37   37     0.321     0.235   C94
-1   3   37   37     0.179     0.217   C94
-0   5   37   37     0.279     0.250   C94
-0   5   37   38     0.267     0.389   C94
-0   5   37   63     0.216     0.434   C94
-0   5   37   64     0.167     0.364   C94
-0   5   37   69     0.273     0.391   C94
-0   6   37   37     0.830     0.339   C94
-0  15   37   37     0.650     0.259   C94
-0  37   37   37    -0.411    -0.411   C94
-0  37   37   38    -0.424    -0.466   C94
-0  37   37   40     0.429     0.901   C94
-0  37   37   63    -0.173    -0.215   C94
-0  37   37   64    -0.229    -0.229   C94
-0  37   37   69    -0.244    -0.555   C94
-0  38   37   38    -0.516    -0.516   C94
-0  37   38   37    -0.342    -0.342   C94
-0  37   38   38    -0.164    -1.130   C94
-0   1   39   63     0.313     0.500   C94
-0  23   39   63    -0.131     0.422   C94
-0  23   39   65    -0.122     0.281   C94
-0  63   39   63     0.469     0.469   C94
-0  63   39   65     0.741     0.506   C94
-0  65   39   65     0.706     0.706   C94
-0   1   40   28     0.238     0.091   C94
-0   1   40   37     0.153     0.590   C94
-0   2   40   28     0.342     0.156   C94
-0   3   40   28     0.228     0.104   C94
-0  28   40   28     0.094     0.094   C94
-0  28   40   37     0.186     0.423   C94
-0   1   41   32     0.503     0.943   C94
-0   2   41   32     0.594     0.969   C94
-0   5   41   32     0.276     0.852   C94
-0  32   41   32     0.652     0.652   C94
-0  18   43   23     0.377     0.057   X94
-0  23   43   23     0.082     0.082   X94
-0  63   44   63     0.591     0.591   C94
-0  63   44   65     0.857     0.978   C94
-0  50   49   50     0.072     0.072   C94
-0   1   54    3     0.192    -0.051   C94
-0   1   54   36     0.240     0.079   C94
-0   3   54   36     0.005     0.127   C94
-0  36   54   36     0.148     0.148   C94
-0   1   55   36     0.189     0.033   C94
-0   1   55   57     0.166     0.211   C94
-0  36   55   36     0.106     0.106   C94
-0  36   55   57     0.093     0.080   C94
-0   1   56   36     0.211    -0.040   C94
-0   1   56   57     0.026     0.386   C94
-0  36   56   36     0.101     0.101   C94
-0  36   56   57     0.108     0.068   C94
-0   5   57   55     0.043     0.420   C94
-0  55   57   55     0.125     0.125   C94
-0  56   57   56     0.431     0.431   C94
-0  58   57   58     0.732     0.732   C94
-0  63   59   63     0.497     0.497   C94
-0  63   59   65     0.723     0.874   C94
-0   5   63   39     0.009     0.654   C94
-0   5   63   44    -0.015     0.446   C94
-0   5   63   59     0.067     0.588   C94
-0   5   63   64     0.055     0.370   C94
-0   5   63   66     0.110     0.464   C94
-0  37   63   39     0.178     0.523   C94
-0  37   63   64    -0.045     0.497   C94
-0  39   63   64     0.422     0.409   C94
-0  39   63   66     0.436     0.525   C94
-0  44   63   64     0.581     0.426   C94
-0  44   63   66     0.542     0.365   C94
-0  59   63   64     0.852     0.332   C94
-0  59   63   66     0.775     0.300   C94
-0   5   64   63     0.086     0.345   C94
-0   5   64   64     0.085     0.369   C94
-0   5   64   65     0.051     0.436   C94
-0   5   64   66     0.113     0.452   C94
-0  37   64   63     0.059     0.299   C94
-0  37   64   64     0.277     0.377   C94
-0  63   64   64     0.206     0.030   C94
-0  63   64   66     0.171     0.078   C94
-0  64   64   65     0.079     0.403   C94
-0  65   64   66     0.406     0.066   C94
-0  39   65   64     0.528     0.644   C94
-0  39   65   66     0.397     0.258   C94
-0  44   65   64     0.816     0.543   C94
-0  59   65   64     1.177     0.594   C94
-0  63   66   64     0.213    -0.173   C94
-0  63   66   66     0.234     0.077   C94
-0  64   66   65    -0.149     0.383   C94
-0  65   66   66     0.199     0.101   C94
-0   1   68    1     0.217     0.217   C94
-0   1   68   23     0.285     0.050   C94
-0   1   68   32    -0.047     0.503   C94
-0  23   68   23     0.145     0.145   C94
-0  23   68   32    -0.182     0.504   C94
-0  32   69   37     1.018     0.418   C94
-0  37   69   37    -0.169    -0.169   C94
-0  31   70   31     0.210     0.210   C94
-0   5   78   78     0.279     0.250   C94
-0   5   78   81     0.083     0.250   C94
-0  78   78   81    -0.398     0.314   C94
-0   5   80   81    -0.101     0.691   C94
-0  81   80   81     0.732     0.732   C94
-0  36   81   78     0.021     0.368   C94
-0  36   81   80     0.018     0.422   C94
-0  78   81   80     0.366     0.419   C94
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmfftor.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,938 +0,0 @@
-*
-*                 Copyright (c) Merck and Co., Inc., 1994
-*                           All Rights Reserved
-*
-* MMFF TORSION PARAMETERS- Rev:  26-OCT-94  Source: MMFF94
-* C94  - CORE MMFF94 parameter - from fits to conformational energies
-* X94  - EXTD MMFF94 parameter - also from fits to conformational E's
-* E94  - EXTD MMFF94 parameter - from empirical rule
-* #E94 - Adjusted from empirical rule value
-*
-*      atom types       V1      V2      V3     Source
-0   0    1    1    0   0.000   0.000   0.300   C94 0:*-1-1-* Def
-5   0    1    1    0   0.200  -0.800   1.500   C94 5:*-1-1-* Def
-0   1    1    1    1   0.103   0.681   0.332   C94
-5   1    1    1    1   0.144  -0.547   1.126   C94
-0   1    1    1    2  -0.295   0.438   0.584   C94
-0   1    1    1    3   0.066  -0.156   0.143   C94
-0   1    1    1    5   0.639  -0.630   0.264   C94
-0   1    1    1    6  -0.688   1.757   0.477   C94
-5   1    1    1    6   0.000   0.000   0.054   C94
-0   1    1    1    8  -1.420  -0.092   1.101   C94
-5   1    1    1    8   0.000  -0.158   0.323   C94
-0   1    1    1   11   0.593   0.662   1.120   C94
-0   1    1    1   12  -0.678   0.417   0.624   C94
-0   1    1    1   15  -0.714   0.698   0.000   C94
-0   1    1    1   34  -0.647   0.550   0.590   C94
-0   2    1    1    5   0.321  -0.411   0.144   C94
-0   3    1    1    3   0.443   0.000  -1.140   C94
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-0  37   37   37   37   0.000   7.000   0.000   C94
-0  37   37   37   40   0.000   7.000   0.000   C94
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-1   0   37   39    0   0.000   6.000   0.000   E94 1:*-37-39-* Def
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-5   0   37   40    0   0.000   3.600   0.000   E94 5:*-37-40-* Def
-0  37   37   40    1   0.000   4.336   0.370   C94
-0  37   37   40   28   0.715   2.628   3.355   C94
-0   0   37   41    0   0.000   1.800   0.000   E94 0:*-37-41-* Def
-0   0   37   43    0   0.000   2.000   1.800   C94 0:*-37-43-* Def
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-0  37   37   43   18   0.372   2.284   2.034   X94
-0  37   37   43   28   0.000   1.694   1.508   X94
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-0   1   55   57    5   0.423  12.064   0.090   C94
-0   1   55   57   55  -0.428  12.044   0.000   C94
-0  36   55   57    5  -0.268   8.077  -0.806   C94
-0  36   55   57   55   0.273   8.025   0.692   C94
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-0   0   55   80    0   0.000   4.800   0.000   E94 0:*-55-80-* Def
-0   0   56   57    0   0.000   6.000   0.000   C94 0:*-56-57-* Def
-0   1   56   57   56   0.000   6.886  -0.161   C94
-0  36   56   57   56   0.000   4.688   0.107   C94
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-0   0   59   65    0   0.000   7.000   0.000   C94 0:*-59-65-* Def
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-0   0   62   63    0   0.000   3.600   0.000   E94 0:*-62-63-* Def
-0   0   62   64    0   0.000   3.600   0.000   E94 0:*-62-64-* Def
-1   0   63   63    0   0.000   1.800   0.000   E94 1:*-63-63-* Def
-0   0   63   64    0   0.000   7.000   0.000   C94 0:*-63-64-* Def
-0   5   63   64    5   0.000   7.000   0.000   C94
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-0  39   63   64    5   0.000   7.000   0.000   C94
-0  39   63   64   64   0.000   7.000   0.000   C94
-0   0   63   66    0   0.000   7.000   0.000   C94 0:*-63-66-* Def
-0   0   63   78    0   0.000   6.000   0.000   E94 0:*-63-78-* Def
-0   0   63   81    0   0.000   6.000   0.000   E94 0:*-63-81-* Def
-0   0   64   64    0   0.000   7.000   0.000   C94 0:*-64-64-* Def
-1   0   64   64    0   0.000   1.800   0.000   E94 1:*-64-64-* Def
-0   5   64   64    5   0.000   7.000   0.000   C94
-0   5   64   64   63   0.000   7.000   0.000   C94
-0  63   64   64   63   0.000   7.000   0.000   C94
-0   0   64   65    0   0.000   7.000   0.000   C94 0:*-64-65-* Def
-0   0   64   66    0   0.000   7.000   0.000   C94 0:*-64-66-* Def
-0   0   64   78    0   0.000   6.000   0.000   E94 0:*-64-78-* Def
-0   0   64   81    0   0.000   6.000   0.000   E94 0:*-64-81-* Def
-5   0   64   81    0   0.000   6.000   0.000   E94 5:*-64-81-* Def
-0   0   64   82    0   0.000   6.000   0.000   E94 0:*-64-82-* Def
-0   0   65   66    0   0.000   7.000   0.000   C94 0:*-65-66-* Def
-0   0   65   78    0   0.000   6.000   0.000   E94 0:*-65-78-* Def
-0   0   65   81    0   0.000   6.000   0.000   E94 0:*-65-81-* Def
-0   0   65   82    0   0.000   6.000   0.000   E94 0:*-65-82-* Def
-0   0   66   66    0   0.000   7.000   0.000   C94 0:*-66-66-* Def
-0   0   66   78    0   0.000   6.000   0.000   E94 0:*-66-78-* Def
-0   0   66   81    0   0.000   6.000   0.000   E94 0:*-66-81-* Def
-0   0   67   67    0   0.000  12.000   0.000   E94 0:*-67-67-* Def
-5   0   67   67    0   0.000  12.000   0.000   E94 5:*-67-67-* Def
-0   0   76   76    0   0.000   3.600   0.000   E94 0:*-76-76-* Def
-0   0   76   78    0   0.000   3.600   0.000   E94 0:*-76-78-* Def
-0   0   78   78    0   0.000   7.000   0.000   C94 0:*-78-78-* Def
-0   0   78   79    0   0.000   6.000   0.000   E94 0:*-78-79-* Def
-0   0   78   81    0   0.000   4.000   0.000   C94 0:*-78-81-* Def
-0   0   79   79    0   0.000   6.000   0.000   E94 0:*-79-79-* Def
-0   0   79   81    0   0.000   6.000   0.000   E94 0:*-79-81-* Def
-0   0   80   81    0   0.000   4.000   0.000   C94 0:*-80-81-* Def
-$
--- a/CADDSuite-1.6/data/OpenBabel/mmffvdw.par	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,105 +0,0 @@
-*
-*                Copyright (c) Merck and Co., Inc., 1994
-*                         All Rights Reserved
-*
-*  power      B       Beta     DARAD      DAEPS
-*  0.25      0.2       12.       0.8        0.5
-*
-*  type  alpha-i     N-i       A-i       G-i DA Symb   Origin
-*------------------------------------------------------------
-    1     1.050     2.490     3.890     1.282 - CR     E94
-    2     1.350     2.490     3.890     1.282 - C=C    E94
-    3     1.100     2.490     3.890     1.282 - C=O    E94
-    4     1.300     2.490     3.890     1.282 - CSP    E94
-    5     0.250     0.800     4.200     1.209 - HC     C94
-    6     0.70      3.150     3.890     1.282 A OR     C94
-    7     0.65      3.150     3.890     1.282 A O=C    C94
-    8     1.15      2.820     3.890     1.282 A NR     C94
-    9     0.90      2.820     3.890     1.282 A N=C    C94
-   10     1.000     2.820     3.890     1.282 A NC=O   E94
-   11     0.35      3.480     3.890     1.282 A F      C94
-   12     2.300     5.100     3.320     1.345 A CL     E94
-   13     3.400     6.000     3.190     1.359 A BR     E94
-   14     5.500     6.950     3.080     1.404 A I      E94
-   15     3.00      4.800     3.320     1.345 A S      C94
-   16     3.900     4.800     3.320     1.345 A S=C    E94
-   17     2.700     4.800     3.320     1.345 - SO     E94
-   18     2.100     4.800     3.320     1.345 - SO2    E94
-   19     4.500     4.200     3.320     1.345 - SI     E94
-   20     1.050     2.490     3.890     1.282 - CR3R   E94
-   21     0.150     0.800     4.200     1.209 D HOR    C94
-   22     1.100     2.490     3.890     1.282 - CR3R   E94
-   23     0.150     0.800     4.200     1.209 D HNR    C94
-   24     0.150     0.800     4.200     1.209 D HOCO   C94
-   25     1.600     4.500     3.320     1.345 - PO4    E94
-   26     3.600     4.500     3.320     1.345 A P      E94
-   27     0.150     0.800     4.200     1.209 D HN=C   C94
-   28     0.150     0.800     4.200     1.209 D HNCO   C94
-   29     0.150     0.800     4.200     1.209 D HOCC   C94
-   30     1.350     2.490     3.890     1.282 - CE4R   E94
-   31     0.150     0.800     4.200     1.209 D HOH    C94
-   32     0.75      3.150     3.890     1.282 A O2CM   C94
-   33     0.150     0.800     4.200     1.209 D HOS    C94
-   34     1.00      2.820     3.890     1.282 - NR+    C94
-   35     1.50      3.150     3.890     1.282 A OM     X94
-   36     0.150     0.800     4.200     1.209 D HNR+   C94
-   37     1.350     2.490     3.890     1.282 - CB     E94
-   38     0.85      2.820     3.890     1.282 A NPYD   C94
-   39     1.10      2.820     3.890     1.282 - NPYL   C94
-   40     1.00      2.820     3.890     1.282 A NC=C   E94
-   41     1.100     2.490     3.890     1.282 - CO2M   C94
-   42     1.000     2.820     3.890     1.282 A NSP    E94
-   43     1.000     2.820     3.890     1.282 A NSO2   E94
-   44     3.00      4.800     3.320     1.345 A STHI   C94
-   45     1.150     2.820     3.890     1.282 - NO2    E94
-   46     1.300     2.820     3.890     1.282 - N=O    E94
-   47     1.000     2.820     3.890     1.282 A NAZT   X94
-   48     1.200     2.820     3.890     1.282 A NSO    X94
-   49     1.00      3.150     3.890     1.282 - O+     X94
-   50     0.150     0.800     4.200     1.209 D HO+    C94
-   51     0.400     3.150     3.890     1.282 - O=+    E94
-   52     0.150     0.800     4.200     1.209 D HO=+   C94
-   53     1.000     2.820     3.890     1.282 - =N=    X94
-   54     1.30      2.820     3.890     1.282 - N+=C   C94
-   55     0.80      2.820     3.890     1.282 - NCN+   E94
-   56     0.80      2.820     3.890     1.282 - NGD+   E94
-   57     1.000     2.490     3.890     1.282 - CNN+   E94
-   58     0.80      2.820     3.890     1.282 - NPD+   E94
-   59     0.65      3.150     3.890     1.282 A OFUR   C94
-   60     1.800     2.490     3.890     1.282 A C%-    E94
-   61     0.800     2.820     3.890     1.282 A NR%    E94
-   62     1.300     2.820     3.890     1.282 A NM     X94
-   63     1.350     2.490     3.890     1.282 - C5A    E94
-   64     1.350     2.490     3.890     1.282 - C5B    E94
-   65     1.000     2.820     3.890     1.282 A N5A    E94
-   66     0.75      2.820     3.890     1.282 A N5B    C94
-   67     0.950     2.82      3.890     1.282 A N2OX   X94
-   68     0.90      2.82      3.890     1.282 A N3OX   C94
-   69     0.950     2.82      3.890     1.282 A NPOX   C94
-   70     0.87      3.150     3.890     1.282 A OH2    C94
-   71     0.150     0.800     4.200     1.209 D HS     C94
-   72     4.000     4.800     3.320     1.345 A SM     X94
-   73     3.000     4.800     3.320     1.345 - SMO2   X94
-   74     3.000     4.800     3.320     1.345 - =S=O   X94
-   75     4.000     4.500     3.320     1.345 A -P=C   X94
-   76     1.200     2.820     3.890     1.282 A N5M    X94
-   77     1.500     5.100     3.320     1.345 A CLO4   X94
-   78     1.350     2.490     3.890     1.282 - C5     X94
-   79     1.000     2.820     3.890     1.282 A N5     X94
-   80     1.000     2.490     3.890     1.282 - CIM+   C94
-   81     0.80      2.820     3.890     1.282 - NIM+   C94
-   82     0.950     2.82      3.890     1.282 A N5OX   X94
-   87     0.45      6.        4.        1.4   - FE+2   X94
-   88     0.55      6.        4.        1.4   - FE+3   X94
-   89     1.4       3.48      3.890     1.282 A F-     X94
-   90     4.5       5.100     3.320     1.345 A CL-    X94
-   91     6.0       6.000     3.190     1.359 A BR-    X94
-   92     0.15      2.        4.        1.3   - LI+    X94
-   93     0.4       3.5       4.        1.3   - NA+    X94
-   94     1.0       5.        4.        1.3   - K+     X94
-   95     0.43      6.        4.        1.4   - ZN+2   X94
-   96     0.9       5.        4.        1.4   - CA+2   X94
-   97     0.35      6.        4.        1.4   - CU+1   X94
-   98     0.40      6.        4.        1.4   - CU+2   X94
-   99     0.35      3.5       4.        1.3   - MG+2   X94
-$
--- a/CADDSuite-1.6/data/OpenBabel/mr.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,168 +0,0 @@
-######################################################################
-# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,
-#                           U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-#                           2003,2004,2005
-#
-# Authors: Stephen Jelfs
-#          Joerg Kurt Wegner, me@cheminformatics.eu
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-######################################################################
-# MR Atomic Contributions
-# ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput.
-#   Sci., 1999, 39, 868-873.
-# Table below is adapted from above ref.
-######################################################################
-;hydrogen
-[*]	1.112
-[#6]	1.057
-[#1]	1.057
-[O][CX4]	1.395
-[O]c	1.395
-[O][#5]	1.395
-[O][#14]	1.395
-[O][#15]	1.395
-[O][#33]	1.395
-[O][#50]	1.395
-[#5]	1.395
-[#14]	1.395
-[#15]	1.395
-[#16]	1.395
-[#50]	1.395
-[#7]	0.9627
-[O][#7]	0.9627
-[O]C=[#6]	1.805
-[O]C=[#7]	1.805
-[O]C=O	1.805
-[O]C=S	1.805
-[O]O	1.805
-[O]S	1.805
-;heavy
-[*]	0
-[#6]	3.243
-[CH4]	2.503
-[CH3]C	2.503
-[CH2](C)C	2.503
-[CH](C)(C)C	2.433
-[C](C)(C)(C)C	2.433
-[CH3][O,N,F,Cl,Br,#15,#16,#53;!a]	2.753
-[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a]	2.753
-[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a]	2.731
-[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a]	2.731
-[C]=[A!#6]	5.007
-[CH2]=C	3.513
-[CH1](=C)A	3.513
-[CH0](=C)(A)A	3.513
-[C](=C)=C	3.513
-[CX2]#A	3.888
-[CH3]c	2.464
-[CH3][a!#6]	2.412
-[CH2X4]a	2.488
-[CHX4]a	2.582
-[CH0X4]a	2.576
-[c][#5,#14,#15,#33,#34,#50,#80]	4.041
-[c][#9]	3.257
-[c][#17]	3.564
-[c][#35]	3.18
-[c][#53]	3.104
-[cH]	3.35
-[c](:a)(:a):a	4.346
-[c](:a)(:a)-a	3.904
-[c](:a)(:a)-C	3.509
-[c](:a)(:a)-N	4.067
-[c](:a)(:a)-O	3.853
-[c](:a)(:a)-S	2.673
-[c](:a)(:a)=C	3.135
-[c](:a)(:a)=N	3.135
-[c](:a)(:a)=O	3.135
-[C](=C)(a)A	4.305
-[C](=C)(c)a	4.305
-[CH](=C)a	4.305
-[C]=c	4.305
-[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53]	2.693
-[#7]	2.134
-[NH2+0]A	2.262
-[NH+0](A)A	2.173
-[NH2+0]a	2.827
-[NH+0](A)a	3
-[NH+0](a)a	3
-[NH+0]=A	1.757
-[NH+0]=a	1.757
-[N+0](=A)A	2.428
-[N+0](=A)a	2.428
-[N+0](=a)A	2.428
-[N+0](=a)a	2.428
-[N+0](A)(A)A	1.839
-[N+0](a)(A)A	2.819
-[N+0](a)(a)A	2.819
-[N+0](a)(a)a	2.819
-[N+0]#A	1.725
-[NH3+*]	2.134
-[NH2+*]	2.134
-[NH+*]	2.134
-[n+0]	2.202
-[n+*]	2.134
-[NH0+*](A)(A)(A)A	0.2604
-[NH0+*](=A)(A)A	0.2604
-[NH0+*](=A)(A)a	0.2604
-[NH0+*](=[#6])=[#7]	0.2604
-[N+*]#A	3.359
-[N-*]	3.359
-[N+*](=[N-*])=N	3.359
-[#8]	0.6865
-[o]	1.08
-[OH]	0.8238
-[OH2]	0.8238
-[O](C)C	1.085
-[OH0](C)[A!#6]	1.085
-[OH0]([A!#6])[A!#6]	1.085
-[O](A)a	1.182
-[O](a)a	1.182
-[O]=[#8]	3.367
-[O]=[#7]	3.367
-[OX1-*][#7]	3.367
-[OX1-*][#16]	0.7774
-[OX1-*][#15;#33;#43;#53]	0
-[O]=c	3.135
-[O]=[CH]C	0
-[O]=C(C)C	0
-[O]=[CH0](C)[A;!6]	0
-[O]=[CH]N	0
-[O]=[CH]O	0
-[O]=[CH2]	0
-[O]=[CX2]=O	0
-[O]=[CH]c	0.2215
-[O]=C(C)c	0.2215
-[O]=C(c)c	0.2215
-[O]=[CH0](c)[a!#6]	0.2215
-[O]=[CH0](c)[A!#6]	0.2215
-[O]=[CH0](C)[a!#6]	0.2215
-[O]=C([A!#6])[A!#6]	0.389
-[O]=C([A!#6])[a!#6]	0.389
-[O]=C([a!#6])[a!#6]	0.389
-[O-1]C(=O)	0.6865
-[#9-0]	1.108
-[#17-0]	5.853
-[#35-0]	8.927
-[#53-0]	14.02
-[#9-*]	1.108
-[#17-*]	5.853
-[#35-*]	8.927
-[#53-*]	14.02
-[#53+*]	14.02
-[#15]	6.920
-[S-0]	7.591
-[S-*]	7.365
-[S+*]	7.365
-[s]	6.691
-[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn]	5.754
--- a/CADDSuite-1.6/data/OpenBabel/patterns.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,76 +0,0 @@
-#Comments after SMARTS
-##############################################################################
-#                                                                            #
-#                       Open Babel file: patterns.txt                        #
-#                                                                            #
-#  Copyright (c) 2005 Chris Morley                                           #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-# Functional groups for molecular fingerprinting based on Checkmol:          #
-#   http://merian.pch.univie.ac.at/~nhaider/cheminf/fgtable.pdf              #
-# (Numbers 200+ are from Chris Swain)                                        #
-# SMARTS Patterns are used by finger3.cpp:PatternFP                          #
-# Format of each line is a SMARTS pattern, then optionally                   #
-#   followed by a tab character and a pattern number and/or description      #
-#   (everything after the tab will be ignored by the code)                   #
-# A file of this format needs the same first line as this one.               #
-# An alternative format, as in SMARTS_InteLigand.txt, can also be used       #
-#                                                                            #
-#  INCOMPLETE!! Really only useful to test the fingerprint FP3               #
-##############################################################################
-[+]	1	cation
-[-]	2	anion
-[#6][CX3](=O)	3 aldehyde or ketone
-[CX3H1](=O)[#6]	4 aldehyde
-[#6][CX3](=O)[#6]	5 ketone
-[#6][CX3](=S)	6 thioaldehyde or thioketone
-[CX3H1](=S)	7 thioaldehyde
-[#6]C(=[S])[#6]	8 thioketone
-[CX3]=N([#6,#1])[#6,#1]	9 imine
-[#6,#1]C([#6,#1])=[N][N]([#6,#1])[#6,#1]	10 hydrazone
-[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[O])[N]([#6,#1])[#6,#1]	11 semicarbazone
-[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[S])[N]([#6,#1])[#6,#1]	12 thiosemicarbazone
-[#6,#1]C([#6,#1])=[N][OH]	13 oxime
-[#6,#1]C([#6,#1])=[N][O][#6]	14 oxime ether
-[CX3]=C=O	15 ketene
-[CX3]=C=O	16 keten acetyl derivative***
-[#6,#1]C([#6,#1])([OH])([OH])	17 carbonyl hydrate
-[#6,#1]C([#6,#1])([OH])(O[#6])	18 hemiacetal
-[#6,#1]C([#6,#1])(O[#6])(O[#6])	19 acetal
-[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(O[#6])	20 hemiaminal
-[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(N([#6,#1])[#6,#1])	21 aminal
-[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])([S][#6])	22 thiohemiaminal
-[#6,#1]C([#6,#1])([S][#6])([S][#6])	23 thioacetal
-[#6,#1]C([#6,#1])=C([#6,#1])N([#6,#1])[#6,#1]	24 enamine
-[#6,#1]C([#6,#1])=C([#6,#1])[OH]	25 enol
-[#6,#1]C([#6,#1])=C([#6,#1])O[#6]	26 enol ether
-[#6][OH]	27 hydroxy compound
-C[OH]	28 alcohol
-[#6][CH2][OH]	29 primary alcohol
-[#6][CH]([#6])[OH]	30 secondary alcohol
-[#6][C]([#6])([#6])[OH]	31 tertiary alcohol
-[#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[OH]	32 1,2-diol
-[#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[NH2]	33 1,2-aminoalcohol
-c[OH]	34 phenol
-[OH]cc[OH]	35 1,2-diphenol
-[OH]C=C[OH]	36 enediol
-[#6]O[#6]	37 ether
-COC	38 dialkyl ether
-cOC	39 alkylaryl ether
-cOc	40 diaryl ether
-[#6]S[#6]	41 thioether
-[#6]SS[#6]	42 disulfide
-[#6]OO[#6]	43 peroxide
-[#6]O[OH]	44 hydroperoxide
-[a]	200 aryl
-[!#6;$([N,O,S,F,Cl,Br,I,P])]	201 heteroatom
-[!#6;!$([+0]);!$([F,Cl,Br,I]);!$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])]	202 HBA
-[$([N,O;!H0]),$(N(C)(C)C)]	203 HBD
-[R]	204 Ring
-[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C[$([O;$([H1&-0,H0&-1])])]);$(C[#6,#1])])]	205 carboxylic acid
-[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)O[#6]);$(C[#6,#1])])]	206 ester
-[$([N;+0,+1;$(N(=O)~[O;H0;-0,-1])])]	207 nitro
-[$([C;$(C#[N;D1])])]	208 nitrile
-[$([N;!$(N*=[!#6])]);$(N[$([a])]);!$(N~[!#6])]	209 aniline
-[$([N;$(N[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)(N)N)])])])]	210 urea
-
--- a/CADDSuite-1.6/data/OpenBabel/phmodel.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,169 +0,0 @@
-##############################################################################
-#                                                                            #
-#                   Open Babel file: phmodel.txt                             #
-#                                                                            #
-#  Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc.              #
-#  Some portions Copyright (c) 2001-2003 by Geoffrey R. Hutchison            #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-#  pH model data (used by phmodel.cpp:OBPhModel)                             #
-#                                                                            #
-# TRANSFORM: chemical transforms can be used to modify formal charges, bond  #
-#            orders, and to delete atoms (i.e hydrogens). Changes are applied#
-#        to vector bound atoms (use the [:#] SMARTS notation) and bonds      #
-#            between vector bound atoms.                                     #
-# SEEDCHARGE: used to seed partial charges.  Seed partial charges            #
-#             are used as initial values in Gasteiger charge calculation     #
-#                                                                            #
-##############################################################################
-
-#carboxylic acid							# pKa
-#TRANSFORM O=CO[#1:1] >> O=CO						4.0 # pKa from acid (AH)
-TRANSFORM O=C[OD1-0:1] >> O=C[O-:1]					4.0 # pKa from acid (AH)
-
-#uncomment for vinylogous carboxylic acids (e.g. ascorbic acid)
-TRANSFORM [O:1]=[C:2][C:3]=[C:4][O:5] >> [O-:1][C:2]=[C:3][C:4]=[O:5]	4.0 # pKa from acid (AH)
-
-#charged amine
-TRANSFORM [N^3;!$(N~[!#6;!#1]):1] >> [N+:1]				10.0 # pKa from conjugated acid (BH+)
-
-#imidazole: note pKa=7.0
-#if you uncomment this, also uncomment the seedcharge statement below
-TRANSFORM [nD2:1]1c[nH]cc1 >> [n+:1]1c[nH]cc1				7.0
-
-#imine
-TRANSFORM [ND3+0:1]=[#6] >> [ND3+:1]=[#6]				4.0 # pKa from conjugated acid (BH+)
-
-#tetrazole
-TRANSFORM [nD2:1]([#1:2])1[nD2-0][nD2-0][nD2-0]c1 >> [n-:1]1nnnc1	4.89 #pKa from acid (AH)
-TRANSFORM [nD2-0]1[nD2:1]([#1:2])[nD2-0][nD2-0]c1 >> n1[n-:1]nnc1	4.89 #pKa from acid (AH)
-TRANSFORM [nD2-0:1]1[nD2-0][nD2-0][nD2-0]c1 >> [n-:1]1nnnc1		4.89 #pKa from acid (AH)
-
-#azide
-TRANSFORM [ND1:1]=[ND2:2]=A >> [N-:1]=[N+:2]=A				1E+10 # always apply transformation
-TRANSFORM [ND2:1]=[ND2:2]=A >> N=[N+:2]=A				1E+10 # always apply this transformation
-
-#hydroxamic acid
-#TRANSFORM O=CN[OD1-0:1][#1:2] >> O=CN[O-:1]				8.0
-TRANSFORM O=CN[OD1-0:1]     >> O=CN[O-:1]				8.0
-
-#sulfinic acid
-TRANSFORM [SD3](=O)[OD1:1]   >> [SD3](=O)[O-:1]				2.0
-TRANSFORM [SD3](=O)[O:1][#1:2] >> [SD3](=O)[O-:1]			2.0
-
-#sulfonic acid
-TRANSFORM [SD4]([!D1])(=O)(=O)[OD1:1] >> [SD4]([!D1])(=O)(=O)[O-:1]	-2.6
-TRANSFORM [SD4]([!D1])(=O)(=O)[O:1][#1:2] >> [SD4]([!D1])(=O)(=O)[O-:1]	-2.6
-#sulfuric acid (same as sulfonic acid...)
-#TRANSFORM [SD4]([!D1])(=O)(=O)[OD1:1] >> [SD4]([!D1])(=O)(=O)[O-:1]
-#TRANSFORM [SD4]([!D1])(=O)(=O)[O:1][#1:2] >> [SD4]([!D1])(=O)(=O)[O-:1]
-
-#guanidine or amidine
-TRANSFORM [#6^2+0:1](~[N^2])(~[N^2])* >> [#6+:1](~N)(~N)*		12.5
-
-#phosphate ester
-TRANSFORM [PD4](=O)([OD2])([OD2])[OD1:1] >> [PD4](=O)([OD2])([OD2])[O-:1]	2.0
-#TRANSFORM [PD4](=O)([OD2])([OD2])[OD1:1][#1:2] >> [PD4](=O)([OD2])([OD2])[O-:1]	2.0
-
-#phosphoric acid
-#TRANSFORM O=P([!D1])([O:1][#1:2])[O:3][#1:4] >> O=P([*D2,*D3])([O:1])[O:3]	2.12
-TRANSFORM O=P([!D1])([O:1][#1:2])[OD1]       >> O=P([!D1])([O:1])O		2.12
-TRANSFORM O=P([*D2,*D3])([OD1:1])[OD1:2] >> O=P([*D2,*D3])([O-:1])[O-:2]	2.12
-#phosphate
-
-#
-#	Amino acids
-#									pKa sidechain
-# aspartic acid
-#TRANSFORM O=CC(N)CC(=O)O[#1:1] >> O=CC(N)CC(=O)O			3.8
-TRANSFORM O=C(O)C(N)CC(=O)[OD1:1] >> O=C(O)C(N)CC(=O)[O-:1]		3.8
-TRANSFORM O=C(NCC=O)C(N)CC(=O)[OD1:1] >> O=C(NCC=O)C(N)CC(=O)[O-:1]     3.8
-
-# glutamic acid
-#TRANSFORM O=CC(N)CCC(=O)O[#1:1] >> O=CC(N)CCC(=O)O		        4.3
-TRANSFORM O=C(O)C(N)CCC(=O)[OD1:1] >> O=C(O)C(N)CCC(=O)[O-:1]		5.0
-TRANSFORM O=C(NCC=O)C(N)CCC(=O)[OD1:1] >> O=C(NCC=O)C(N)CCC(=O)[O-:1]	5.0
-
-# arginine
-TRANSFORM O=C(O)C(N)CCCNC(N)=[N:1] >> O=C(O)C(N)CCCNC(N)=[N+:1] 	12.0
-TRANSFORM O=C(NCC=O)C(N)CCCNC(N)=[N:1] >> O=C(NCC=O)C(N)CCCNC(N)=[N+:1] 12.0
-
-# lysine
-TRANSFORM O=C(O)C(N)CCCC[N:1] >> O=C(O)C(N)CCCC[N+:1] 			10.5
-TRANSFORM O=C(NCC=O)C(N)CCCC[N:1] >> O=C(NCC=O)C(N)CCCC[N+:1] 	        10.5
-
-# histidine
-TRANSFORM O=C(O)C(N)Cc1nc[n:1]c1  >> O=C(O)C(N)Cc1nc[n+:1]c1            6.08
-TRANSFORM O=C(NCC=O)C(N)Cc1nc[n:1]c1  >> O=C(NCC=O)C(N)Cc1nc[n+:1]c1    6.08
-
-# cysteine
-TRANSFORM O=C(O)C(N)C[S:1]  >> O=C(O)C(N)C[S-:1]			 8.28
-TRANSFORM O=C(NCC=O)C(N)C[S:1]  >> O=C(NCC=O)C(N)C[S-:1]		 8.28
-
-# tyrosine
-TRANSFORM O=C(O)C(N)Cc1ccc([O:1])cc1  >> O=C(O)C(N)Cc1ccc([O-:1])cc1	        10.1
-TRANSFORM O=C(NCC=O)C(N)Cc1ccc([O:1])cc1  >> O=C(NCC=O)C(N)Cc1ccc([O-:1])cc1    10.1
-
-# old:
-# histidine
-#TRANSFORM [nD2:1]1c[nD2]cc1 >> [n+:1]1c[nD2]cc1
-# uncomment for tryptophan
-# TRANSFORM [nD2:1]1cccc1 >> [n+:1]1cccc1
-#, histidine pKa=6.0
-
-
-#
-#	Seeding partial charges for gasteiger calculation
-#
-#default charges
-SEEDCHARGE [#6+]	1.0
-SEEDCHARGE [#6-]	-1.0
-SEEDCHARGE [#7+]	1.0
-SEEDCHARGE [#7-]	-1.0
-SEEDCHARGE [#8+]	1.0
-SEEDCHARGE [#8-]	-1.0
-SEEDCHARGE [#15+]	1.0
-SEEDCHARGE [#15-]	-1.0
-SEEDCHARGE [#16+]	1.0
-SEEDCHARGE [#16-]	-1.0
-
-#charges spread over multiple atoms
-#carboxylic acid
-SEEDCHARGE	C(=O)[O-]		0.0	-0.5	-0.5
-
-#amines
-SEEDCHARGE	[N+]		1.0
-#tetrazole
-SEEDCHARGE	[nD2]1[nD2][nD2][nD2]c1	-0.2	-0.2	-0.2   -0.2    -0.2
-
-#sulfinic
-SEEDCHARGE	[SD3](=O)[O-]		0.0	-0.5	-0.5
-#sulfuric acid
-SEEDCHARGE	[SD4](=O)(=O)([O-])[OH1]	0.0	-0.33	-0.33	-0.33	0.0
-#sulfonic acid
-SEEDCHARGE	[SD4]([D2])(~[OD1])(~[OD1])~[OD1]	0.0	0.0	-0.33	-0.33	-0.33
-
-#guanidine
-SEEDCHARGE	[#7^2]~[C^2](~[N^2])~[N^2]	0.33	0.0	0.33	0.33
-
-#amidine
-SEEDCHARGE	[#6]~[C^2](~[N^2])~[N^2]	0.0	0.0	0.5	0.5
-
-#phosphoate ester
-SEEDCHARGE	[PD4](=O)([OD2])([OD2])[OD1]	0.0	-0.5	0.0	0.0	-0.5
-#phosphoric acid
-SEEDCHARGE	O=P([!D1])([O-])[O-]	-0.66	0.0	0.0	-0.66	-0.66
-
-
-#phosphuric acid
-SEEDCHARGE	P(=O)(=O)([O-])[O-]	0.0	0.0	0.0     -0.5	-0.5
-#phosphonic acid
-SEEDCHARGE	[#6]P(~[OD1])(~[OD1])~[OD1]	0.0	0.0	-0.33  -0.33 -0.33
-
-#hydroxamic acid
-SEEDCHARGE	O=C[N;!$(N(C=O)C=O)][OD1]	-0.5	0.0	0.0	-0.5
-SEEDCHARGE	O=CN([OD1])NC=O		-0.33	0.0	0.0	-0.33	0.0 0.0	-0.33
-
-#imidazole: note pKa=7.0, histidine pKa=6.0
-#if you uncomment this, also uncomment the transform statement above
-SEEDCHARGE	[n+H]1c[nH]cc1		0.5	0.0	0.5	0.0	0.0
--- a/CADDSuite-1.6/data/OpenBabel/phmodeldata.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,248 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_PHMODELDATA_H
-#define OB_PHMODELDATA_H
-
-namespace OpenBabel
-{
-static const char PhModelData[] = {
- 0x54,0x52,0x41,0x4E,0x53,0x46,0x4F,0x52,0x4D,0x20,0x4F,0x3D,0x43,0x5B,0x4F,
- 0x44,0x31,0x2D,0x30,0x3A,0x31,0x5D,0x20,0x3E,0x3E,0x20,0x4F,0x3D,0x43,0x5B,
- 0x4F,0x2D,0x3A,0x31,0x5D,0x09,0x09,0x09,0x09,0x09,0x34,0x2E,0x30,0x20,0x23,
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- 0x43,0x3D,0x4F,0x09,0x09,0x2D,0x30,0x2E,0x33,0x33,0x09,0x30,0x2E,0x30,0x09,
- 0x30,0x2E,0x30,0x09,0x2D,0x30,0x2E,0x33,0x33,0x09,0x30,0x2E,0x30,0x20,0x30,
- 0x2E,0x30,0x09,0x2D,0x30,0x2E,0x33,0x33,0x0A,0x53,0x45,0x45,0x44,0x43,0x48,
- 0x41,0x52,0x47,0x45,0x09,0x5B,0x6E,0x2B,0x48,0x5D,0x31,0x63,0x5B,0x6E,0x48,
- 0x5D,0x63,0x63,0x31,0x09,0x09,0x30,0x2E,0x35,0x09,0x30,0x2E,0x30,0x09,0x30,
- 0x2E,0x35,0x09,0x30,0x2E,0x30,0x09,0x30,0x2E,0x30,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_PHMODELDATA_H
-
--- a/CADDSuite-1.6/data/OpenBabel/plugindefines.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,67 +0,0 @@
-# Data file for OBDefinable class.
-# A # in the first column or a # followed by whitespace introduces a comment and
-#   the rest of the characters on a line are ignored.
-# White space is trimmed from the front and back of the line.
-#
-# There can be any number of lines containing only whitespace and
-#   comment between objects, but none within an object.
-# Lines which have "\n" at the end have this replaced by a new line
-#   character and the next line is concatenated.
-
-#SmartsDescriptor
-#nHal             # name of descriptor. Use for example --filter "nHal<3"
-#[F,Cl,Br,I,At]   # SMARTS defining the descriptor
-#Number of halogen atoms\n      #This comment has two lines because of \n at the end.
-#count fluorine, chlorine, etc. #When listing plugins, use verbose option to see lines after the first
-
-#OpTransform      # Description() for the class includes a line "OpTransform is definable"
-#tautomers        # ID. Commandline option to invoke is --tautomers
-#tautomers.txt    # Datafile containing transforms. If filename is * the data follows later in the entry.
-#Replace tautomers with their standard forms. Not reliable at present. # An explanatory description.
-
-#OpTransform
-#nodative        # ID. Commandline option to invoke is --nodative
-#*               # There is no datafile; the transforms are at the end of the entry
-#Replace [N+]([O-])=O by N(=O)=O
-#TRANSFORM [N+:1](=O)[O-:2] >> [N:1](=O)=[O:2]
-
-CompoundFilter
-L5                           # ID
-HBD<5 HBA1<10 MW<500 logP<5  # definition in terms of other descriptors or properties
-Lipinski Rule of Five        # description
-
-PatternFP
-MACCS          # ID of this fingerprint type
-MACCS.txt      # File containing the SMARTS patterns
-
-SmartsDescriptor
-sbonds
-*-*
-Number of single bonds
-
-SmartsDescriptor
-dbonds
-*=*
-Number of double bonds
-
-SmartsDescriptor
-tbonds
-*#*
-Number of triple bonds
-
-SmartsDescriptor
-abonds
-*:*
-Number of aromatic bonds
-
-SmartsDescriptor
-bonds
-*~*
-Number of bonds\n
-Add or remove hydrogens to count total or bonds between heavy atoms
-
-SmartsDescriptor
-atoms
-*
-Number of atoms\n
-Add or remove hydrogens to count total or heavy atoms
--- a/CADDSuite-1.6/data/OpenBabel/psa.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,68 +0,0 @@
-######################################################################
-# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,
-#                           U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-#                           2003,2004,2005
-#
-# Authors: Stephen Jelfs
-#          Joerg Kurt Wegner, me@cheminformatics.eu
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-######################################################################
-# Atomic Contributions to Polar Surface Area PSA
-# ref. Ertl P., Rohde R., Selzer P., J. Med. Chem. 2000, 43, 3714-3717
-######################################################################
-;heavy
-[*]	0.00
-[N](-*)(-*)-*	3.24
-[N](-*)=*	12.36
-[N]#*	23.79
-[N](-*)(=*)=*	11.68
-[N](=*)#*	13.60
-[N]1(-*)-*-*1	3.01
-[NH](-*)-*	12.03
-[NH]1-*-*1	21.94
-[NH]=*	23.85
-[NH2]-*	26.02
-[N+](-*)(-*)(-*)-*	0.00
-[N+](-*)(-*)=*	3.01
-[N+](-*)#*	4.36
-[NH+](-*)(-*)-*	4.44
-[NH+](-*)=*	13.97
-[NH2+](-*)-*	16.61
-[NH2+]=*	25.59
-[NH3+]-*	27.64
-[n](:*):*	12.89
-[n](:*)(:*):*	4.41
-[n](-*)(:*):*	4.93
-[n](=*)(:*):*	8.39
-[nH](:*):*	15.79
-[n+](:*)(:*):*	4.10
-[n+](-*)(:*):*	3.88
-[nH+](:*):*	14.14
-[O](-*)-*	9.23
-[O]1-*-*1	12.53
-[O]=*	17.07
-[OH]-*	20.23
-[O-]-*	23.06
-[o](:*):*	13.14
-[S](-*)-*	25.30
-[S]=*	32.09
-[S](-*)(-*)=*	19.21
-[S](-*)(-*)(=*)=*	8.38
-[SH]-*	38.80
-[s](:*):*	28.24
-[s](=*)(:*):*	21.70
-[P](-*)(-*)-*	13.59
-[P](-*)=*	34.14
-[P](-*)(-*)(-*)=*	9.81
-[PH](-*)(-*)=*	23.47
--- a/CADDSuite-1.6/data/OpenBabel/qeq.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,116 +0,0 @@
-#
-# Open Babel file: qeq.txt
-#
-# Charge parameters for the QEq and QTPIE methods
-# Used by QEqCharges and QTPIECharges, which are daughters of OBChargeModel
-#
-# Parameters:
-#
-#   Elt: Element symbol
-#   Eneg: Atomic electronegativity (Volts)
-#   Hard: Atomic (chemical) hardness (Volts/e)
-#   Radius: screening radius (Angstrom)
-# Elt   Eneg    Hard    Radius
-H 	4.528 	13.8904  0.8271
-He 	9.66 	29.8400  1.7640
-Li 	3.006 	 4.7720  2.4076
-Be 	4.877 	 8.8860  1.2930
-B 	5.11 	 9.5000  1.2094
-C 	5.343 	10.1260  1.1346
-N 	6.899 	11.7600  0.9770
-O 	8.741 	13.3640  0.8597
-F 	10.874 	14.9480  0.7686
-Ne 	11.04 	21.1000  1.4394
-Na 	2.843 	 4.5920  2.5020
-Mg 	3.951 	 7.3860  1.5555
-Al 	4.06 	 7.1800  1.6002
-Si 	4.168 	 6.9740  1.6474
-P 	5.463 	 8.0000  1.4362
-S 	6.928 	 8.9720  1.2806
-Cl 	8.564 	 9.8920  1.1615
-Ar 	9.465 	12.7100  1.2259
-K 	2.421 	 3.8400  2.9920
-Ca 	3.231 	 5.7600  1.9947
-Sc 	3.395 	 6.1600  1.8651
-Ti 	3.47 	 6.7600  1.6996
-V 	3.65 	 6.8200  1.6846
-Cr 	3.415 	 7.7300  1.4863
-Mn 	3.325 	 8.2100  1.3994
-Fe 	3.76 	 8.2800  1.3876
-Co 	4.105 	 8.3500  1.3760
-Ni 	4.465 	 8.4100  1.3661
-Cu 	4.2 	 8.4400  1.3613
-Zn 	5.106 	 8.5700  1.3406
-Ga 	3.641 	 6.3200  1.8179
-Ge 	4.051 	 6.8760  1.6709
-As 	5.188 	 7.6180  1.5082
-Se 	6.428 	 8.2620  1.3906
-Br 	7.79 	 8.8500  1.2982
-Kr 	8.505 	11.4300  1.0268
-Rb 	2.331 	 3.6920  3.1119
-Sr 	3.024 	 4.8800  2.3544
-Y 	3.83 	 5.6200  2.0444
-Zr 	3.4 	 7.1000  1.6182
-Nb 	3.55 	 6.7600  1.6996
-Mo 	3.465 	 7.5100  1.5299
-Tc 	3.29 	 7.9800  1.4398
-Ru 	3.575 	 8.0300  1.4308
-Rh 	3.975 	 8.0100  1.4344
-Pd 	4.32 	 8.0000  1.4362
-Ag 	4.436 	 6.2680  1.8330
-Cd 	5.034 	 7.9140  1.4518
-In 	3.506 	 5.7920  1.9836
-Sn 	3.987 	 6.2480  1.8389
-Sb 	4.899 	 6.6840  1.7189
-Te 	5.816 	 7.0520  1.6292
-I 	6.822 	 7.5240  1.5270
-Xe 	7.595 	 9.9500  1.1547
-Cs 	2.183 	 3.4220  3.3575
-Ba 	2.814 	 4.7920  2.3976
-La 	2.8355 	 5.4830  2.0954
-Ce 	2.774 	 5.3840  2.1340
-Pr 	2.858 	 5.1280  2.2405
-Nd 	2.8685 	 5.2410  2.1922
-Pm 	2.881 	 5.3460  2.1491
-Sm 	2.9115 	 5.4390  2.1124
-Eu 	2.8785 	 5.5750  2.0609
-Gd 	3.1665 	 5.9490  1.9313
-Tb 	3.018 	 5.6680  2.0270
-Dy 	3.0555 	 5.7430  2.0006
-Ho 	3.127 	 5.7820  1.9871
-Er 	3.1865 	 5.8290  1.9711
-Tm 	3.2514 	 5.8658  1.9587
-Yb 	3.2889 	 5.9300  1.9375
-Lu 	2.9629 	 4.9258  2.3325
-Hf 	3.7 	 6.8000  1.6896
-Ta 	5.1 	 5.7000  2.0157
-W 	4.63 	 6.6200  1.7355
-Re 	3.96 	 7.8400  1.4655
-Os 	5.14 	 7.2600  1.5825
-Ir 	5 	 8.0000  1.4362
-Pt 	4.79 	 8.8600  1.2968
-Au 	4.894 	 5.1720  2.2214
-Hg 	6.27 	 8.3200  1.3809
-Tl 	3.2 	 5.8000  1.9809
-Pb3 	3.9 	 7.0600  1.6274
-Bi 	4.69 	 7.4800  1.5360
-Po 	4.21 	 8.4200  1.3645
-At 	4.75 	 9.5000  1.2094
-Rn 	5.37 	10.7400  1.0698
-Fr 	2 	 4.0000  2.8723
-Ra 	2.843 	 4.8680  2.3602
-Ac 	2.835 	 5.6700  2.0263
-Th 	3.175 	 5.8100  1.9775
-Pa 	2.985 	 5.8100  1.9775
-U 	3.341 	 5.7060  2.0135
-Np 	3.549 	 5.4340  2.1143
-Pu 	3.243 	 5.6380  2.0378
-Am 	2.9895 	 6.0070  1.9126
-Cm 	2.8315 	 6.3790  1.8011
-Bk 	3.1935 	 6.0710  1.8925
-Cf 	3.197 	 6.2020  1.8525
-Es 	3.333 	 6.1780  1.8597
-Fm 	3.4 	 6.2000  1.8531
-Md 	3.47 	 6.2200  1.8471
-No 	3.475 	 6.3500  1.8093
-Lr 	3.5 	 6.4000  1.7952
--- a/CADDSuite-1.6/data/OpenBabel/resdata.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,920 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_RESDATA_H
-#define OB_RESDATA_H
-
-namespace OpenBabel
-{
-static const char ResidueData[] = {
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- 0x44,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_RESDATA_H
-
--- a/CADDSuite-1.6/data/OpenBabel/resdata.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1139 +0,0 @@
-##############################################################################
-#                                                                            #
-#                   Open Babel file: resdata.txt                             #
-#                                                                            #
-#  Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc.              #
-#  Some portions Copyright (c) 2001-2003 by Geoffrey R. Hutchison            #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-#  Residue records are specified as follows: (used by data.cpp:OBResidueData)#
-#  RES <name>                                                                #
-#  ATOM Name Type Hybridization     (hydrogens are implicit)                 #
-#  BOND Name1 Name2 BondOrder       (where Name1, Name2 are ATOM records)    #
-#  END                                                                       #
-#                                                                            #
-##############################################################################
-
-RES ALA
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 3HB CB 1
-END
-
-RES ARG
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM NE Ng+ 2
-ATOM CZ C+ 2
-ATOM NH2 Ng+ 2
-ATOM NH1 Ng+ 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE 1
-BOND NE CZ 1
-BOND CZ NH2 2
-BOND CZ NH1 1
-BOND N H 1
-BOND HN N 1
-BOND NH1 1HH1 1
-BOND NH1 2HH1 1
-BOND NE HE 1
-BOND NH2 1HH2 1
-BOND NH2 2HH2 1
-BOND NH1 HH1 1
-BOND NH2 HH2 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-END
-
-RES ARZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM NE Ng+ 2
-ATOM CZ C+ 2
-ATOM NH2 Ng+ 2
-ATOM NH1 Ng+ 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE 1
-BOND NE CZ 1
-BOND CZ NH2 1
-BOND CZ NH1 2
-BOND N H 1
-BOND N HN 1
-BOND NH1 HH1 1
-BOND NE HE 1
-BOND NH2 1HH2 1
-BOND NH2 2HH2 1
-END
-
-RES ASN
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM ND2 Nam 2
-ATOM OD1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND2 1
-BOND CG OD1 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND ND2 1HD2 1
-BOND ND2 2HD2 1
-BOND ND2 HD2 1
-END
-
-RES ASP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM OD2 O2 2
-ATOM OD1 O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG OD2 2
-BOND CG OD1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-END
-
-RES ASH
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM OD2 O3 3
-ATOM OD1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG OD2 1
-BOND CG OD1 2
-BOND N H 1
-BOND N HN 1
-BOND OD2 HD2 1
-END
-
-RES CYS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM SG S3 3
-BOND SG CB 1
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB SG 1
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND SG HG 1
-END
-
-RES CYX
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM SG S3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB SG 1
-BOND N H 1
-END
-
-RES GLN
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM NE2 Nam 2
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND NE2 1HE2 1
-BOND NE2 2HE2 1
-BOND NE2 HE2 1
-END
-
-RES GLU
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM OE2 O3 3
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD OE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND N 1H 1
-BOND N 2H 1
-BOND N 3H 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-END
-
-RES GLY
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM C Cac 2
-ATOM O O2 2
-BOND CA N 1
-BOND CA C 1
-BOND C O 2
-BOND N H 1
-BOND N HN 1
-BOND 1HA CA 1
-BOND 2HA CA 1
-END
-
-RES GLZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM OE2 O3 3
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD OE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND OE2 HE2 1
-END
-
-RES HID
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C C3 3
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 N2 2
-ATOM CE1 C2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 2
-BOND CE1 ND1 1
-BOND N H 1
-BOND ND1 HD1 1
-END
-
-RES HIE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 1
-BOND CE1 ND1 1
-BOND N H 1
-BOND NE2 HE2 1
-END
-
-RES HIP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 1
-BOND CE1 ND1 1
-BOND N H 1
-BOND ND1 HD1 1
-BOND NE2 HE2 1
-END
-
-RES HIS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 2
-BOND CE1 ND1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD ND1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND ND1 HD1 1
-BOND NE2 HE2 1
-END
-
-RES ILE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM CG1 C3 3
-ATOM CD1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB CG1 1
-BOND CG1 CD1 1
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND HB CB 1
-BOND 1HG1 CG1 1
-BOND 2HG1 CG1 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-BOND 1HD1 CD1 1
-BOND 2HD1 CD1 1
-BOND 3HD1 CD1 1
-END
-
-RES LEU
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD1 C3 3
-ATOM CD2 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 1
-BOND CG CD2 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD1 CD1 1
-BOND 2HD1 CD1 1
-BOND 3HD1 CD1 1
-BOND 1HD2 CD2 1
-BOND 2HD2 CD2 1
-BOND 3HD2 CD2 1
-BOND HG CG 1
-END
-
-RES LYS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM CE C3 3
-ATOM NZ N3+ 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD CE 1
-BOND CE NZ 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HE CE 1
-BOND 2HE CE 1
-BOND NZ 3HZ 1
-BOND NZ HZ3 1
-BOND NZ 2HZ 1
-BOND NZ HZ2 1
-BOND NZ 1HZ 1
-BOND NZ HZ1 1
-END
-
-RES LYZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM CE C3 3
-ATOM NZ N3+ 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD CE 1
-BOND CE NZ 1
-BOND N H 1
-BOND NZ HZ2 1
-BOND NZ HZ1 1
-END
-
-RES MET
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM SD S3 3
-ATOM CE C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG SD 1
-BOND SD CE 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HE CE 1
-BOND 2HE CE 1
-BOND 3HE CE 1
-END
-
-RES PHE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM CE1 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 1
-BOND CG CD2 2
-BOND CD2 CE2 1
-BOND CE2 CZ 2
-BOND CZ CE1 1
-BOND CE1 CD1 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND 2HE CE2 1
-BOND HZ CZ 1
-END
-
-RES PRO
-ATOM CA C3 3
-ATOM C Cac 2
-ATOM CB C3 3
-ATOM N Nam 2
-ATOM CD C3 3
-ATOM CG C3 3
-ATOM O O2 2
-BOND CA C 1
-BOND CA CB 1
-BOND CA N 1
-BOND N CD 1
-BOND CD CG 1
-BOND CG CB 1
-BOND C O 2
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND HA CA 1
-BOND HN N 1
-END
-
-RES PSE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-ATOM PD P3 3
-ATOM OE2 O- 3
-ATOM OE3 O- 3
-ATOM OE1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND OG PD 1
-BOND PD OE2 1
-BOND PD OE3 1
-BOND PD OE1 1
-BOND N H 1
-END
-
-RES PSM
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-ATOM PD P3 3
-ATOM OE2 O- 3
-ATOM OE3 O- 3
-ATOM OE1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND OG PD 1
-BOND PD OE2 1
-BOND PD OE3 1
-BOND PD OE1 1
-BOND N H 1
-BOND OE3 HE3 1
-END
-
-RES PTM
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-ATOM PQ P3 3
-ATOM OI3 O- 3
-ATOM OI2 O- 3
-ATOM OI1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND OH PQ 1
-BOND PQ OI3 1
-BOND PQ OI2 1
-BOND PQ OI1 1
-BOND N H 1
-BOND OI2 HI2 1
-END
-
-RES PTY
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-ATOM PQ P3 3
-ATOM OI3 O- 3
-ATOM OI2 O- 3
-ATOM OI1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND OH PQ 1
-BOND PQ OI3 1
-BOND PQ OI2 1
-BOND PQ OI1 1
-BOND N H 1
-END
-
-RES SER
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND OG HG 1
-END
-
-RES THR
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM OG1 O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB OG1 1
-BOND N H 1
-BOND HN N 1
-BOND N 1H 1
-BOND N 2H 1
-BOND N 3H 1
-BOND OG1 HG1 1
-BOND OG1 1HG 1
-BOND HB CB 1
-BOND HA CA 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-END
-
-RES TRP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE3 Car 2
-ATOM CE2 Car 2
-ATOM CZ2 Car 2
-ATOM NE1 Nar 2
-ATOM CH2 Car 2
-ATOM CZ3 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE3 2
-BOND CD2 CE2 1
-BOND CE2 CZ2 2
-BOND CE2 NE1 1
-BOND NE1 CD1 1
-BOND CZ2 CH2 1
-BOND CH2 CZ3 2
-BOND CZ3 CE3 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 1HE CE1 1
-BOND 2HZ CZ2 1
-BOND 3HZ CZ3 1
-BOND 3HE CE3 1
-BOND 2HH CH2 1
-BOND NE1 HE1 1
-BOND NE1 1HE 1
-END
-
-RES TYR
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND N H 1
-BOND OH HH 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND 2HE CE2 1
-BOND HZ CZ 1
-END
-
-RES VAL
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM CG1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB CG1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND HB CB 1
-BOND 1HG1 CG1 1
-BOND 2HG1 CG1 1
-BOND 3HG1 CG1 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-END
-
-RES TIP
-ATOM OH2 O3 3
-BOND OH2 H1 1
-BOND OH2 H2 1
-END
-
-RES HOH
-ATOM O O3 3
-ATOM 1H
-ATOM 2H
-BOND O 1H 1
-BOND O 2H 1
-END
-
-RES WAT
-ATOM O O3 3
-ATOM H1
-ATOM H2
-BOND O H1 1
-BOND O H2 1
-END
-
-RES INH
-ATOM P
-ATOM O1P
-ATOM O2P
-ATOM O3P
-ATOM O5
-ATOM C5
-ATOM C4
-ATOM O4
-ATOM C3
-ATOM C1
-ATOM O3
-ATOM C2
-ATOM O2
-ATOM N9
-ATOM C8
-ATOM N7
-ATOM C6
-ATOM O6
-ATOM N1
-ATOM N3
-BOND P O1P 2
-BOND P O2P 1
-BOND P O3P 1
-BOND P O5 1
-BOND O5 C5 1
-BOND C5 C4 1
-BOND C4 O4 1
-BOND C4 C3 1
-BOND O4 C1 1
-BOND C3 O3 1
-BOND C3 C2 1
-BOND O3 H1 1
-BOND C2 O2 1
-BOND C2 C1 1
-BOND O2 H2 1
-BOND C1 N9 1
-BOND N9 C8 1
-BOND N9 C4 1
-BOND C8 N7 2
-BOND N7 C5 1
-BOND C5 C6 1
-BOND C6 O6 2
-BOND C6 N1 1
-BOND N1 C2 1
-BOND N1 H3 1
-BOND C2 N3 2
-BOND N3 C4 1
-END
-
-RES UMP
-ATOM N1
-ATOM C2
-ATOM C6
-ATOM C1
-ATOM N3
-ATOM O2
-ATOM C4
-ATOM C5
-ATOM O4
-ATOM C3
-ATOM O3
-ATOM O5
-ATOM P
-ATOM O1P
-ATOM O2P
-ATOM O3P
-BOND N1 C2 1
-BOND N1 C6 1
-BOND N1 C1 1
-BOND C2 N3 1
-BOND C2 O2 1
-BOND C2 H5 1
-BOND N3 C4 1
-BOND N3 H1 1
-BOND C4 C5 1
-BOND C4 O4 1
-BOND C4 H6 1
-BOND C5 C6 1
-BOND C5 H7 1
-BOND C5 H8 1
-BOND C6 H9 1
-BOND C6 H10 1
-BOND O2 H2 1
-BOND O4 H3 1
-BOND C1 C2 1
-BOND C1 O4 1
-BOND C1 H11 1
-BOND C2 C3 1
-BOND C2 H12 1
-BOND C2 H13 1
-BOND C3 C4 1
-BOND C3 O3 1
-BOND C3 H14 1
-BOND C4 H15 1
-BOND O3 H4 1
-BOND C5 O5 1
-BOND C5 H16 1
-BOND C5 H17 1
-BOND O5 P 1
-BOND P O1P 2
-BOND P O2P 2
-BOND P O3P 2
-END
-
-RES HED
-ATOM C1
-ATOM O1
-ATOM C2
-ATOM S3
-ATOM S4
-ATOM C5
-ATOM C6
-ATOM O6
-BOND C1 O1 2
-BOND C1 C2 1
-BOND C2 S3 1
-BOND S3 S4 1
-BOND S4 C5 1
-BOND C5 C6 1
-BOND C6 O6 2
-END
-
-RES HEM
-ATOM FE
-ATOM NA
-ATOM NB
-ATOM NC
-ATOM ND
-ATOM CHA
-ATOM C1A
-ATOM C4D
-ATOM CHB
-ATOM C4A
-ATOM C1B
-ATOM CHC
-ATOM C4B
-ATOM C1C
-ATOM CHD
-ATOM C4C
-ATOM C1D
-ATOM C2A
-ATOM C3A
-ATOM CAA
-ATOM CMA
-ATOM CBA
-ATOM CGA
-ATOM O1A
-ATOM O2A
-ATOM C2B
-ATOM C3B
-ATOM CMB
-ATOM CAB
-ATOM CBB
-ATOM C2C
-ATOM C3C
-ATOM CMC
-ATOM CAC C3 3
-ATOM CBC
-ATOM C2D
-ATOM C3D
-ATOM CMD
-ATOM CAD
-ATOM CBD
-ATOM CGD
-ATOM O1D
-ATOM O2D
-BOND FE NA 1
-BOND FE NB 1
-BOND FE NC 1
-BOND FE ND 1
-BOND CHA C1A 1
-BOND CHA C4D 1
-BOND CHB C4A 1
-BOND CHB C1B 1
-BOND CHC C4B 1
-BOND CHC C1C 1
-BOND CHD C4C 1
-BOND CHD C1D 1
-BOND NA C1A 1
-BOND NA C4A 1
-BOND C1A C2A 1
-BOND C2A C3A 1
-BOND C2A CAA 1
-BOND C3A C4A 1
-BOND C3A CMA 1
-BOND CAA CBA 1
-BOND CBA CGA 1
-BOND CGA O1A 2
-BOND CGA O2A 1
-BOND NB C1B 1
-BOND NB C4B 1
-BOND C1B C2B 1
-BOND C2B C3B 1
-BOND C2B CMB 1
-BOND C3B C4B 1
-BOND C3B CAB 1
-BOND CAB CBB 1
-BOND NC C1C 1
-BOND NC C4C 1
-BOND C1C C2C 1
-BOND C2C C3C 1
-BOND C2C CMC 1
-BOND C3C C4C 1
-BOND C3C CAC 1
-BOND CAC CBC 1
-BOND ND C1D 1
-BOND ND C4D 1
-BOND C1D C2D 1
-BOND C2D C3D 1
-BOND C2D CMD 1
-BOND C3D C4D 1
-BOND C3D CAD 1
-BOND CAD CBD 1
-BOND CBD CGD 1
-BOND CGD O1D 2
-BOND CGD O2D 1
-END
--- a/CADDSuite-1.6/data/OpenBabel/ringtyp.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,71 +0,0 @@
-##############################################################################
-#                                                                            #
-#	                Open Babel file: ringtyp.txt                             #
-#                                                                            #
-#  Copyright (c) 2007 Tim Vandermeersch                                      #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-# SMARTS patterns for ring typing (used by typer.cpp:OBRingTyper)            #
-# (involved in MMFF94 atom typing, among other things)                       #
-#                                                                            #
-# RINGTYP: used to assign the ring types                                     #
-#                                                                            #
-##############################################################################
-
-#
-# 5 membered rings
-#
-#	ring name		smarts pattern
-RINGTYP	thiophene		s1cccc1
-RINGTYP	furan			o1cccc1
-RINGTYP	pyrrole			n1cccc1
-
-RINGTYP	thiazole		s1c[nD2]cc1
-RINGTYP	thiazole_cation		s1c[nD3]cc1 # needed by MMFF
-RINGTYP	oxazole			o1c[nD2]cc1
-RINGTYP	oxazole_cation		o1c[nD3]cc1 # needed by MMFF
-RINGTYP	imidazole		[nD3]1c[nD2]cc1
-RINGTYP	imidazole_cation	[nD3]1c[nD3]cc1 # needed by MMFF
-
-RINGTYP	isothiazole		s1[nD2]ccc1
-RINGTYP	isothiazole_cation	s1[nD3]ccc1 # needed by MMFF
-RINGTYP	isoxazole		o1[nD2]ccc1
-RINGTYP	isoxazole_cation	o1[nD3]ccc1 # needed by MMFF
-RINGTYP	pyrazole		[nD3]1[nD2]ccc1
-RINGTYP	pyrazole_anion		[nD2]1[nD2]ccc1 # needed by MMFF
-
-
-RINGTYP	1,2,3-thiadiazole		s1[nD2][nD2]cc1
-RINGTYP	1,2,3-thiadiazole_cation	s1[nD2][nD3]cc1 # needed by MMFF
-RINGTYP	1,2,4-thiadiazole		s1[nD2]c[nD2]c1
-RINGTYP	1,2,4-thiadiazole_cation	s1[nD2]c[nD3]c1 # needed by MMFF
-RINGTYP	1,3,4-thiadiazole		s1c[nD2][nD2]c1
-RINGTYP	1,3,4-thiadiazole_cation	s1c[nD2][nD3]c1 # needed by MMFF
-
-RINGTYP	1,2,3-oxadiazole		o1[nD2][nD2]cc1
-RINGTYP	1,2,3-oxadiazole_cation		o1[nD2][nD3]cc1 # needed by MMFF
-RINGTYP	1,2,4-oxadiazole		o1[nD2]c[nD2]c1
-RINGTYP	1,2,4-oxadiazole_cation		o1[nD2]c[nD3]c1 # needed by MMFF
-
-RINGTYP	1,2,3-triazole		[nD3]1[nD2][nD2]cc1
-RINGTYP	1,2,3-triazole_anion	[nD2]1[nD2][nD2]cc1 # needed by MMFF
-RINGTYP	1,2,4-triazole		[nD3]1[nD2]c[nD2]c1
-RINGTYP	1,2,4-triazole_anion	[nD2]1[nD2]c[nD2]c1 # needed by MMFF
-RINGTYP	1,3,4-triazole		[nD3]1c[nD2][nD2]c1
-RINGTYP	1,3,4-triazole_cation	[nD3]1c[nD3][nD2]c1 # needed by MMFF
-
-RINGTYP	1,2,3,4-tetrazole		[nD3]1[nD2][nD2][nD2]c1
-RINGTYP	1,2,3,4-tetrazole_cation	[nD3]1[nD2][nD2][nD3]c1 # needed by MMFF
-RINGTYP	1,2,3,5-tetrazole		[nD3]1[nD2][nD2]c[nD2]1
-RINGTYP	1,2,3,5-tetrazole_anion 	[nD2]1[nD2][nD2]c[nD2]1 # needed by MMFF
-
-#
-# 6 membered rings
-#
-#	ring name		smarts pattern
-RINGTYP	benzene			c1ccccc1
-RINGTYP	pyridine		n1ccccc1
-RINGTYP	pyridazine		n1ncccc1
-RINGTYP	pyrimidine		n1cnccc1
-RINGTYP	pyrazine		n1ccncc1
-#
--- a/CADDSuite-1.6/data/OpenBabel/space-groups.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,9508 +0,0 @@
-1
-P 1
-P 1
-x,y,z
-
-2
--P 1
-P -1
-x,y,z
--x,-y,-z
-
-3
-P 2y
-P 2,P 1 2 1
-x,y,z
--x,y,-z
-
-3
-P 2x
-P 2 1 1
-x,y,z
-x,-y,-z
-
-3
-P 2
-P 1 1 2
-x,y,z
--x,-y,z
-
-4
-P 2yb
-P 21,P 1 21 1
-x,y,z
--x,1/2+y,-z
-
-4
-P 2xa
-P 21 1 1
-x,y,z
-1/2+x,-y,-z
-
-4
-P 2c
-P 1 1 21
-x,y,z
--x,-y,1/2+z
-
-5
-C 2y
-C 2,C 1 2 1
-x,y,z
--x,y,-z
-1/2+x,1/2+y,z
-1/2-x,1/2+y,-z
-
-5
-A 2y
-A 1 2 1
-x,y,z
--x,y,-z
-x,1/2+y,1/2+z
--x,1/2+y,1/2-z
-
-5
-I 2y
-I 1 2 1
-x,y,z
--x,y,-z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2+y,1/2-z
-
-5
-A 2
-A 1 1 2
-x,y,z
--x,-y,z
-x,1/2+y,1/2+z
--x,1/2-y,1/2+z
-
-5
-B 2
-B 1 1 2
-x,y,z
--x,-y,z
-1/2+x,y,1/2+z
-1/2-x,-y,1/2+z
-
-5
-I 2
-I 1 1 2
-x,y,z
--x,-y,z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+z
-
-5
-B 2x
-B 2 1 1
-x,y,z
-x,-y,-z
-1/2+x,y,1/2+z
-1/2+x,-y,1/2-z
-
-5
-C 2x
-C 2 1 1
-x,y,z
-x,-y,-z
-1/2+x,1/2+y,z
-1/2+x,1/2-y,-z
-
-5
-I 2x
-I 2 1 1
-x,y,z
-x,-y,-z
-1/2+x,1/2+y,1/2+z
-1/2+x,1/2-y,1/2-z
-
-6
-P -2y
-P m,P 1 m 1
-x,y,z
-x,-y,z
-
-6
-P -2
-P 1 1 m
-x,y,z
-x,y,-z
-
-6
-P -2x
-P m 1 1
-x,y,z
--x,y,z
-
-7
-P -2yc
-P c,P 1 c 1
-x,y,z
-x,-y,1/2+z
-
-7
-P -2yac
-P 1 n 1
-x,y,z
-1/2+x,-y,1/2+z
-
-7
-P -2ya
-P 1 a 1
-x,y,z
-1/2+x,-y,z
-
-7
-P -2a
-P 1 1 a
-x,y,z
-1/2+x,y,-z
-
-7
-P -2ab
-P 1 1 n
-x,y,z
-1/2+x,1/2+y,-z
-
-7
-P -2b
-P b,P 1 1 b
-x,y,z
-x,1/2+y,-z
-
-7
-P -2xb
-P b 1 1
-x,y,z
--x,1/2+y,z
-
-7
-P -2xbc
-P n 1 1
-x,y,z
--x,1/2+y,1/2+z
-
-7
-P -2xc
-P c 1 1
-x,y,z
--x,y,1/2+z
-
-8
-C -2y
-C m,C 1 m 1
-x,y,z
-x,-y,z
-1/2+x,1/2+y,z
-1/2+x,1/2-y,z
-
-8
-A -2y
-A 1 m 1
-x,y,z
-x,-y,z
-x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-
-8
-I -2y
-I 1 m 1
-x,y,z
-x,-y,z
-1/2+x,1/2+y,1/2+z
-1/2+x,1/2-y,1/2+z
-
-8
-A -2
-A 1 1 m
-x,y,z
-x,y,-z
-x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-
-8
-B -2
-B m,B 1 1 m
-x,y,z
-x,y,-z
-1/2+x,y,1/2+z
-1/2+x,y,1/2-z
-
-8
-I -2
-I 1 1 m
-x,y,z
-x,y,-z
-1/2+x,1/2+y,1/2+z
-1/2+x,1/2+y,1/2-z
-
-8
-B -2x
-B m 1 1
-x,y,z
--x,y,z
-1/2+x,y,1/2+z
-1/2-x,y,1/2+z
-
-8
-C -2x
-C m 1 1
-x,y,z
--x,y,z
-1/2+x,1/2+y,z
-1/2-x,1/2+y,z
-
-8
-I -2x
-I m 1 1
-x,y,z
--x,y,z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2+y,1/2+z
-
-9
-C -2yc
-C c,C 1 c 1
-x,y,z
-x,-y,1/2+z
-1/2+x,1/2+y,z
-1/2+x,1/2-y,1/2+z
-
-9
-A -2yac
-A 1 n 1
-x,y,z
-1/2+x,-y,1/2+z
-x,1/2+y,1/2+z
-1/2+x,1/2-y,z
-
-9
-I -2ya
-I 1 a 1
-x,y,z
-1/2+x,-y,z
-1/2+x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-
-9
-A -2ya
-A 1 a 1
-x,y,z
-1/2+x,-y,z
-x,1/2+y,1/2+z
-1/2+x,1/2-y,1/2+z
-
-9
-C -2ybc
-C 1 n 1
-x,y,z
-1/2+x,-y,1/2+z
-1/2+x,1/2+y,z
-x,1/2-y,1/2+z
-
-9
-I -2yc
-I 1 c 1
-x,y,z
-x,-y,1/2+z
-1/2+x,1/2+y,1/2+z
-1/2+x,1/2-y,z
-
-9
-A -2a
-A 1 1 a
-x,y,z
-1/2+x,y,-z
-x,1/2+y,1/2+z
-1/2+x,1/2+y,1/2-z
-
-9
-B -2bc
-B 1 1 n
-x,y,z
-x,1/2+y,-z
-1/2+x,y,1/2+z
-1/2+x,1/2+y,1/2-z
-
-9
-I -2b
-I 1 1 b
-x,y,z
-x,1/2+y,-z
-1/2+x,1/2+y,1/2+z
-1/2+x,y,1/2-z
-
-9
-B -2b
-B b,B 1 1 b
-x,y,z
-x,1/2+y,-z
-1/2+x,y,1/2+z
-1/2+x,1/2+y,1/2-z
-
-9
-A -2ac
-A 1 1 n
-x,y,z
-1/2+x,1/2+y,-z
-x,1/2+y,1/2+z
-1/2+x,y,1/2-z
-
-9
-I -2a
-I 1 1 a
-x,y,z
-1/2+x,y,-z
-1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-
-9
-B -2xb
-B b 1 1
-x,y,z
--x,1/2+y,z
-1/2+x,y,1/2+z
-1/2-x,1/2+y,1/2+z
-
-9
-C -2xbc
-C n 1 1
-x,y,z
--x,1/2+y,1/2+z
-1/2+x,1/2+y,z
-1/2-x,y,1/2+z
-
-9
-I -2xc
-I c 1 1
-x,y,z
--x,y,1/2+z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2+y,z
-
-9
-C -2xc
-C c 1 1
-x,y,z
--x,y,1/2+z
-1/2+x,1/2+y,z
-1/2-x,1/2+y,1/2+z
-
-9
-B -2xbc
-B n 1 1
-x,y,z
--x,1/2+y,1/2+z
-1/2+x,y,1/2+z
-1/2-x,1/2+y,z
-
-9
-I -2xb
-I b 1 1
-x,y,z
--x,1/2+y,z
-1/2+x,1/2+y,1/2+z
-1/2-x,y,1/2+z
-
-10
--P 2y
-P 2/m,P 1 2/m 1
-x,y,z
--x,y,-z
--x,-y,-z
-x,-y,z
-
-10
--P 2
-P 1 1 2/m
-x,y,z
--x,-y,z
--x,-y,-z
-x,y,-z
-
-10
--P 2x
-P 2/m 1 1
-x,y,z
-x,-y,-z
--x,-y,-z
--x,y,z
-
-11
--P 2yb
-P 21/m,P 1 21/m 1
-x,y,z
--x,1/2+y,-z
--x,-y,-z
-x,1/2-y,z
-
-11
--P 2c
-P 1 1 21/m
-x,y,z
--x,-y,1/2+z
--x,-y,-z
-x,y,1/2-z
-
-11
--P 2xa
-P 21/m 1 1
-x,y,z
-1/2+x,-y,-z
--x,-y,-z
-1/2-x,y,z
-
-12
--C 2y
-C 2/m,C 1 2/m 1
-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
-
-12
--A 2y
-A 1 2/m 1
-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
-
-12
--I 2y
-I 1 2/m 1
-x,y,z
--x,y,-z
--x,-y,-z
-x,-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,1/2-z
-1/2-x,1/2-y,1/2-z
-
-12
--A 2
-A 1 1 2/m
-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
-
-12
--B 2
-B 2/m,B 1 1 2/m
-x,y,z
--x,-y,z
--x,-y,-z
-x,y,-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
-
-12
--I 2
-I 1 1 2/m
-x,y,z
--x,-y,z
--x,-y,-z
-x,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,1/2-z
-1/2+x,1/2+y,1/2-z
-
-12
--B 2x
-B 2/m 1 1
-x,y,z
-x,-y,-z
--x,-y,-z
--x,y,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
-
-12
--C 2x
-C 2/m 1 1
-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
-
-12
--I 2x
-I 2/m 1 1
-x,y,z
-x,-y,-z
--x,-y,-z
--x,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,1/2-z
-1/2-x,1/2+y,1/2+z
-
-13
--P 2yc
-P 2/c,P 1 2/c 1
-x,y,z
--x,y,1/2-z
--x,-y,-z
-x,-y,1/2+z
-
-13
--P 2yac
-P 1 2/n 1
-x,y,z
-1/2-x,y,1/2-z
--x,-y,-z
-1/2+x,-y,1/2+z
-
-13
--P 2ya
-P 1 2/a 1
-x,y,z
-1/2-x,y,-z
--x,-y,-z
-1/2+x,-y,z
-
-13
--P 2a
-P 1 1 2/a
-x,y,z
-1/2-x,-y,z
--x,-y,-z
-1/2+x,y,-z
-
-13
--P 2ab
-P 1 1 2/n
-x,y,z
-1/2-x,1/2-y,z
--x,-y,-z
-1/2+x,1/2+y,-z
-
-13
--P 2b
-P 2/b,P 1 1 2/b
-x,y,z
--x,1/2-y,z
--x,-y,-z
-x,1/2+y,-z
-
-13
--P 2xb
-P 2/b 1 1
-x,y,z
-x,1/2-y,-z
--x,-y,-z
--x,1/2+y,z
-
-13
--P 2xbc
-P 2/n 1 1
-x,y,z
-x,1/2-y,1/2-z
--x,-y,-z
--x,1/2+y,1/2+z
-
-13
--P 2xc
-P 2/c 1 1
-x,y,z
-x,-y,1/2-z
--x,-y,-z
--x,y,1/2+z
-
-14
--P 2ybc
-P 21/c,P 1 21/c 1
-x,y,z
--x,1/2+y,1/2-z
--x,-y,-z
-x,1/2-y,1/2+z
-
-14
--P 2yn
-P 1 21/n 1
-x,y,z
-1/2-x,1/2+y,1/2-z
--x,-y,-z
-1/2+x,1/2-y,1/2+z
-
-14
--P 2yab
-P 1 21/a 1
-x,y,z
-1/2-x,1/2+y,-z
--x,-y,-z
-1/2+x,1/2-y,z
-
-14
--P 2ac
-P 1 1 21/a
-x,y,z
-1/2-x,-y,1/2+z
--x,-y,-z
-1/2+x,y,1/2-z
-
-14
--P 2n
-P 1 1 21/n
-x,y,z
-1/2-x,1/2-y,1/2+z
--x,-y,-z
-1/2+x,1/2+y,1/2-z
-
-14
--P 2bc
-P 21/b,P 1 1 21/b
-x,y,z
--x,1/2-y,1/2+z
--x,-y,-z
-x,1/2+y,1/2-z
-
-14
--P 2xab
-P 21/b 1 1
-x,y,z
-1/2+x,1/2-y,-z
--x,-y,-z
-1/2-x,1/2+y,z
-
-14
--P 2xn
-P 21/n 1 1
-x,y,z
-1/2+x,1/2-y,1/2-z
--x,-y,-z
-1/2-x,1/2+y,1/2+z
-
-14
--P 2xac
-P 21/c 1 1
-x,y,z
-1/2+x,-y,1/2-z
--x,-y,-z
-1/2-x,y,1/2+z
-
-15
--C 2yc
-C 2/c,C 1 2/c 1
-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
-
-15
--A 2yac
-A 1 2/n 1
-x,y,z
-1/2-x,y,1/2-z
--x,-y,-z
-1/2+x,-y,1/2+z
-x,1/2+y,1/2+z
-1/2-x,1/2+y,-z
--x,1/2-y,1/2-z
-1/2+x,1/2-y,z
-
-15
--I 2ya
-I 1 2/a 1
-x,y,z
-1/2-x,y,-z
--x,-y,-z
-1/2+x,-y,z
-1/2+x,1/2+y,1/2+z
--x,1/2+y,1/2-z
-1/2-x,1/2-y,1/2-z
-x,1/2-y,1/2+z
-
-15
--A 2ya
-A 1 2/a 1
-x,y,z
-1/2-x,y,-z
--x,-y,-z
-1/2+x,-y,z
-x,1/2+y,1/2+z
-1/2-x,1/2+y,1/2-z
--x,1/2-y,1/2-z
-1/2+x,1/2-y,1/2+z
-
-15
--C 2ybc
-C 1 2/n 1
-x,y,z
-1/2-x,y,1/2-z
--x,-y,-z
-1/2+x,-y,1/2+z
-1/2+x,1/2+y,z
--x,1/2+y,1/2-z
-1/2-x,1/2-y,-z
-x,1/2-y,1/2+z
-
-15
--I 2yc
-I 1 2/c 1
-x,y,z
--x,y,1/2-z
--x,-y,-z
-x,-y,1/2+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
-1/2+x,1/2-y,z
-
-15
--A 2a
-A 1 1 2/a
-x,y,z
-1/2-x,-y,z
--x,-y,-z
-1/2+x,y,-z
-x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+z
--x,1/2-y,1/2-z
-1/2+x,1/2+y,1/2-z
-
-15
--B 2bc
-B 1 1 2/n
-x,y,z
-1/2-x,1/2-y,z
--x,-y,-z
-1/2+x,1/2+y,-z
-1/2+x,y,1/2+z
--x,1/2-y,1/2+z
-1/2-x,-y,1/2-z
-x,1/2+y,1/2-z
-
-15
--I 2b
-I 1 1 2/b
-x,y,z
--x,1/2-y,z
--x,-y,-z
-x,1/2+y,-z
-1/2+x,1/2+y,1/2+z
-1/2-x,-y,1/2+z
-1/2-x,1/2-y,1/2-z
-1/2+x,y,1/2-z
-
-15
--B 2b
-B 2/b,B 1 1 2/b
-x,y,z
--x,1/2-y,z
--x,-y,-z
-x,1/2+y,-z
-1/2+x,y,1/2+z
-1/2-x,1/2-y,1/2+z
-1/2-x,-y,1/2-z
-1/2+x,1/2+y,1/2-z
-
-15
--A 2ac
-A 1 1 2/n
-x,y,z
-1/2-x,1/2-y,z
--x,-y,-z
-1/2+x,1/2+y,-z
-x,1/2+y,1/2+z
-1/2-x,-y,1/2+z
--x,1/2-y,1/2-z
-1/2+x,y,1/2-z
-
-15
--I 2a
-I 1 1 2/a
-x,y,z
-1/2-x,-y,z
--x,-y,-z
-1/2+x,y,-z
-1/2+x,1/2+y,1/2+z
--x,1/2-y,1/2+z
-1/2-x,1/2-y,1/2-z
-x,1/2+y,1/2-z
-
-15
--B 2xb
-B 2/b 1 1
-x,y,z
-x,1/2-y,-z
--x,-y,-z
--x,1/2+y,z
-1/2+x,y,1/2+z
-1/2+x,1/2-y,1/2-z
-1/2-x,-y,1/2-z
-1/2-x,1/2+y,1/2+z
-
-15
--C 2xbc
-C 2/n 1 1
-x,y,z
-x,1/2-y,1/2-z
--x,-y,-z
--x,1/2+y,1/2+z
-1/2+x,1/2+y,z
-1/2+x,-y,1/2-z
-1/2-x,1/2-y,-z
-1/2-x,y,1/2+z
-
-15
--I 2xc
-I 2/c 1 1
-x,y,z
-x,-y,1/2-z
--x,-y,-z
--x,y,1/2+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
-1/2-x,1/2+y,z
-
-15
--C 2xc
-C 2/c 1 1
-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
-
-15
--B 2xbc
-B 2/n 1 1
-x,y,z
-x,1/2-y,1/2-z
--x,-y,-z
--x,1/2+y,1/2+z
-1/2+x,y,1/2+z
-1/2+x,1/2-y,-z
-1/2-x,-y,1/2-z
-1/2-x,1/2+y,z
-
-15
--I 2xb
-I 2/b 1 1
-x,y,z
-x,1/2-y,-z
--x,-y,-z
--x,1/2+y,z
-1/2+x,1/2+y,1/2+z
-1/2+x,-y,1/2-z
-1/2-x,1/2-y,1/2-z
-1/2-x,y,1/2+z
-
-16
-P 2 2
-P 2 2 2
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
-
-17
-P 2c 2
-P 2 2 21
-x,y,z
--x,-y,1/2+z
--x,y,1/2-z
-x,-y,-z
-
-17
-P 2a 2a
-P 21 2 2
-x,y,z
-1/2+x,-y,-z
-1/2-x,-y,z
--x,y,-z
-
-17
-P 2 2b
-P 2 21 2
-x,y,z
--x,1/2+y,-z
-x,1/2-y,-z
--x,-y,z
-
-18
-P 2 2ab
-P 21 21 2
-x,y,z
--x,-y,z
-1/2-x,1/2+y,-z
-1/2+x,1/2-y,-z
-
-18
-P 2bc 2
-P 2 21 21
-x,y,z
-x,-y,-z
--x,1/2-y,1/2+z
--x,1/2+y,1/2-z
-
-18
-P 2ac 2ac
-P 21 2 21
-x,y,z
--x,y,-z
-1/2+x,-y,1/2-z
-1/2-x,-y,1/2+z
-
-19
-P 2ac 2ab
-P 21 21 21
-x,y,z
-1/2-x,-y,1/2+z
--x,1/2+y,1/2-z
-1/2+x,1/2-y,-z
-
-20
-C 2c 2
-C 2 2 21
-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
-
-20
-A 2a 2a
-A 21 2 2
-x,y,z
-1/2+x,-y,-z
-1/2-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
--x,1/2+y,1/2-z
-
-20
-B 2 2b
-B 2 21 2
-x,y,z
--x,1/2+y,-z
-x,1/2-y,-z
--x,-y,z
-1/2+x,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,-y,1/2+z
-
-21
-C 2 2
-C 2 2 2
-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
-
-21
-A 2 2
-A 2 2 2
-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
-
-21
-B 2 2
-B 2 2 2
-x,y,z
--x,y,-z
-x,-y,-z
--x,-y,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
-
-22
-F 2 2
-F 2 2 2
-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
-
-23
-I 2 2
-I 2 2 2
-x,y,z
--x,-y,z
--x,y,-z
-x,-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,1/2-z
-1/2+x,1/2-y,1/2-z
-
-24
-I 2b 2c
-I 21 21 21
-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
-
-25
-P 2 -2
-P m m 2
-x,y,z
--x,-y,z
-x,-y,z
--x,y,z
-
-25
-P -2 2
-P 2 m m
-x,y,z
-x,-y,-z
-x,y,-z
-x,-y,z
-
-25
-P -2 -2
-P m 2 m
-x,y,z
--x,y,-z
--x,y,z
-x,y,-z
-
-26
-P 2c -2
-P m c 21
-x,y,z
--x,-y,1/2+z
-x,-y,1/2+z
--x,y,z
-
-26
-P 2c -2c
-P c m 21
-x,y,z
--x,-y,1/2+z
--x,y,1/2+z
-x,-y,z
-
-26
-P -2a 2a
-P 21 m a
-x,y,z
-1/2+x,-y,-z
-1/2+x,y,-z
-x,-y,z
-
-26
-P -2 2a
-P 21 a m
-x,y,z
-1/2+x,-y,-z
-x,y,-z
-1/2+x,-y,z
-
-26
-P -2 -2b
-P b 21 m
-x,y,z
--x,1/2+y,-z
-x,y,-z
--x,1/2+y,z
-
-26
-P -2b -2
-P m 21 b
-x,y,z
--x,1/2+y,-z
-x,1/2+y,-z
--x,y,z
-
-27
-P 2 -2c
-P c c 2
-x,y,z
--x,-y,z
-x,-y,1/2+z
--x,y,1/2+z
-
-27
-P -2a 2
-P 2 a a
-x,y,z
-x,-y,-z
-1/2+x,y,-z
-1/2+x,-y,z
-
-27
-P -2b -2b
-P b 2 b
-x,y,z
--x,y,-z
--x,1/2+y,z
-x,1/2+y,-z
-
-28
-P 2 -2a
-P m a 2
-x,y,z
--x,-y,z
-1/2+x,-y,z
-1/2-x,y,z
-
-28
-P 2 -2b
-P b m 2
-x,y,z
--x,-y,z
--x,1/2+y,z
-x,1/2-y,z
-
-28
-P -2b 2
-P 2 m b
-x,y,z
-x,-y,-z
-x,1/2+y,-z
-x,1/2-y,z
-
-28
-P -2c 2
-P 2 c m
-x,y,z
-x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
-
-28
-P -2c -2c
-P c 2 m
-x,y,z
--x,y,-z
--x,y,1/2+z
-x,y,1/2-z
-
-28
-P -2a -2a
-P m 2 a
-x,y,z
--x,y,-z
-1/2+x,y,-z
-1/2-x,y,z
-
-29
-P 2c -2ac
-P c a 21
-x,y,z
--x,-y,1/2+z
-1/2+x,-y,z
-1/2-x,y,1/2+z
-
-29
-P 2c -2b
-P b c 21
-x,y,z
--x,-y,1/2+z
--x,1/2+y,z
-x,1/2-y,1/2+z
-
-29
-P -2b 2a
-P 21 a b
-x,y,z
-1/2+x,-y,-z
-x,1/2+y,-z
-1/2+x,1/2-y,z
-
-29
-P -2ac 2a
-P 21 c a
-x,y,z
-1/2+x,-y,-z
-x,-y,1/2+z
-1/2+x,y,1/2-z
-
-29
-P -2bc -2c
-P c 21 b
-x,y,z
--x,1/2+y,-z
--x,y,1/2+z
-x,1/2+y,1/2-z
-
-29
-P -2a -2ab
-P b 21 a
-x,y,z
--x,1/2+y,-z
-1/2+x,y,-z
-1/2-x,1/2+y,z
-
-30
-P 2 -2bc
-P n c 2
-x,y,z
--x,-y,z
-x,1/2-y,1/2+z
--x,1/2+y,1/2+z
-
-30
-P 2 -2ac
-P c n 2
-x,y,z
--x,-y,z
-1/2-x,y,1/2+z
-1/2+x,-y,1/2+z
-
-30
-P -2ac 2
-P 2 n a
-x,y,z
-x,-y,-z
-1/2+x,y,1/2-z
-1/2+x,-y,1/2+z
-
-30
-P -2ab 2
-P 2 a n
-x,y,z
-x,-y,-z
-1/2+x,1/2-y,z
-1/2+x,1/2+y,-z
-
-30
-P -2ab -2ab
-P b 2 n
-x,y,z
--x,y,-z
-1/2-x,1/2+y,z
-1/2+x,1/2+y,-z
-
-30
-P -2bc -2bc
-P n 2 b
-x,y,z
--x,y,-z
-x,1/2+y,1/2-z
--x,1/2+y,1/2+z
-
-31
-P 2ac -2
-P m n 21
-x,y,z
-1/2-x,-y,1/2+z
-1/2+x,-y,1/2+z
--x,y,z
-
-31
-P 2bc -2bc
-P n m 21
-x,y,z
--x,1/2+y,1/2+z
--x,1/2-y,1/2+z
-x,-y,z
-
-31
-P -2ab 2ab
-P 21 m n
-x,y,z
-1/2+x,1/2-y,-z
-1/2+x,1/2+y,-z
-x,-y,z
-
-31
-P -2 2ac
-P 21 n m
-x,y,z
-1/2+x,-y,1/2-z
-1/2+x,-y,1/2+z
-x,y,-z
-
-31
-P -2 -2bc
-P n 21 m
-x,y,z
--x,1/2+y,1/2-z
--x,1/2+y,1/2+z
-x,y,-z
-
-31
-P -2ab -2
-P m 21 n
-x,y,z
-1/2-x,1/2+y,-z
-1/2+x,1/2+y,-z
--x,y,z
-
-32
-P 2 -2ab
-P b a 2
-x,y,z
--x,-y,z
-1/2+x,1/2-y,z
-1/2-x,1/2+y,z
-
-32
-P -2bc 2
-P 2 c b
-x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
-x,1/2-y,1/2+z
-
-32
-P -2ac -2ac
-P c 2 a
-x,y,z
--x,y,-z
-1/2-x,y,1/2+z
-1/2+x,y,1/2-z
-
-33
-P 2c -2n
-P n a 21
-x,y,z
--x,-y,1/2+z
-1/2+x,1/2-y,z
-1/2-x,1/2+y,1/2+z
-
-33
-P 2c -2ab
-P b n 21
-x,y,z
--x,-y,1/2+z
-1/2-x,1/2+y,z
-1/2+x,1/2-y,1/2+z
-
-33
-P -2bc 2a
-P 21 n b
-x,y,z
-1/2+x,-y,-z
-x,1/2+y,1/2-z
-1/2+x,1/2-y,1/2+z
-
-33
-P -2n 2a
-P 21 c n
-x,y,z
-1/2+x,-y,-z
-x,1/2-y,1/2+z
-1/2+x,1/2+y,1/2-z
-
-33
-P -2n -2ac
-P c 21 n
-x,y,z
--x,1/2+y,-z
-1/2-x,y,1/2+z
-1/2+x,1/2+y,1/2-z
-
-33
-P -2ac -2n
-P n 21 a
-x,y,z
--x,1/2+y,-z
-1/2+x,y,1/2-z
-1/2-x,1/2+y,1/2+z
-
-34
-P 2 -2n
-P n n 2
-x,y,z
--x,-y,z
-1/2+x,1/2-y,1/2+z
-1/2-x,1/2+y,1/2+z
-
-34
-P -2n 2
-P 2 n n
-x,y,z
-x,-y,-z
-1/2+x,1/2+y,1/2-z
-1/2+x,1/2-y,1/2+z
-
-34
-P -2n -2n
-P n 2 n
-x,y,z
--x,y,-z
-1/2-x,1/2+y,1/2+z
-1/2+x,1/2+y,1/2-z
-
-35
-C 2 -2
-C m m 2
-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
-
-35
-A -2 2
-A 2 m m
-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
-
-35
-B -2 -2
-B m 2 m
-x,y,z
--x,y,-z
--x,y,z
-x,y,-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
-
-36
-C 2c -2
-C m c 21
-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
-
-36
-C 2c -2c
-C c m 21
-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
-
-36
-A -2a 2a
-A 21 m a
-x,y,z
-1/2+x,-y,-z
-1/2+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
-x,1/2-y,1/2+z
-
-36
-A -2 2a
-A 21 a m
-x,y,z
-1/2+x,-y,-z
-1/2+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
-x,1/2+y,1/2-z
-
-36
-B -2 -2b
-B b 21 m
-x,y,z
--x,1/2+y,-z
--x,1/2+y,z
-x,y,-z
-1/2+x,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,y,1/2-z
-
-36
-B -2b -2
-B m 21 b
-x,y,z
--x,1/2+y,-z
-x,1/2+y,-z
--x,y,z
-1/2+x,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,y,1/2+z
-
-37
-C 2 -2c
-C c c 2
-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
-
-37
-A -2a 2
-A 2 a a
-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
-
-37
-B -2b -2b
-B b 2 b
-x,y,z
--x,y,-z
-x,1/2+y,-z
--x,1/2+y,z
-1/2+x,y,1/2+z
-1/2-x,y,1/2-z
-1/2+x,1/2+y,1/2-z
-1/2-x,1/2+y,1/2+z
-
-38
-A 2 -2
-A m m 2
-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
-
-38
-B 2 -2
-B m m 2
-x,y,z
--x,-y,z
--x,y,z
-x,-y,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
-
-38
-B -2 2
-B 2 m m
-x,y,z
-x,-y,-z
-x,y,-z
-x,-y,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
-
-38
-C -2 2
-C 2 m m
-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
-
-38
-C -2 -2
-C m 2 m
-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
-
-38
-A -2 -2
-A m 2 m
-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
-
-39
-A 2 -2c
-A b m 2
-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
-
-39
-B 2 -2c
-B m a 2
-x,y,z
--x,-y,z
-1/2-x,y,z
-1/2+x,-y,z
-1/2+x,y,1/2+z
-1/2-x,-y,1/2+z
--x,y,1/2+z
-x,-y,1/2+z
-
-39
-B -2c 2
-B 2 c m
-x,y,z
-x,-y,-z
-x,y,1/2-z
-x,-y,1/2+z
-1/2+x,y,1/2+z
-1/2+x,-y,1/2-z
-1/2+x,y,-z
-1/2+x,-y,z
-
-39
-C -2b 2
-C 2 m b
-x,y,z
-x,-y,-z
-x,1/2-y,z
-x,1/2+y,-z
-1/2+x,1/2+y,z
-1/2+x,1/2-y,-z
-1/2+x,-y,z
-1/2+x,y,-z
-
-39
-C -2b -2b
-C m 2 a
-x,y,z
--x,y,-z
-1/2-x,y,z
-1/2+x,y,-z
-1/2+x,1/2+y,z
-1/2-x,1/2+y,-z
--x,1/2+y,z
-x,1/2+y,-z
-
-39
-A -2c -2c
-A c 2 m
-x,y,z
--x,y,-z
-x,y,1/2-z
--x,y,1/2+z
-x,1/2+y,1/2+z
--x,1/2+y,1/2-z
-x,1/2+y,-z
--x,1/2+y,z
-
-40
-A 2 -2a
-A m a 2
-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
-
-40
-B 2 -2b
-B b m 2
-x,y,z
--x,-y,z
--x,1/2+y,z
-x,1/2-y,z
-1/2+x,y,1/2+z
-1/2-x,-y,1/2+z
-1/2-x,1/2+y,1/2+z
-1/2+x,1/2-y,1/2+z
-
-40
-B -2b 2
-B 2 m b
-x,y,z
-x,-y,-z
-x,1/2+y,-z
-x,1/2-y,z
-1/2+x,y,1/2+z
-1/2+x,-y,1/2-z
-1/2+x,1/2+y,1/2-z
-1/2+x,1/2-y,1/2+z
-
-40
-C -2c 2
-C 2 c m
-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
-
-40
-C -2c -2c
-C c 2 m
-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
-
-40
-A -2a -2a
-A m 2 a
-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
-
-41
-A 2 -2ac
-A b a 2
-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
-
-41
-B 2 -2bc
-B b a 2
-x,y,z
--x,-y,z
-1/2-x,1/2+y,z
-1/2+x,1/2-y,z
-1/2+x,y,1/2+z
-1/2-x,-y,1/2+z
--x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-
-41
-B -2bc 2
-B 2 c b
-x,y,z
-x,-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
-1/2+x,1/2+y,-z
-1/2+x,1/2-y,z
-
-41
-C -2bc 2
-C 2 c b
-x,y,z
-x,-y,-z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-1/2+x,1/2+y,z
-1/2+x,1/2-y,-z
-1/2+x,-y,1/2+z
-1/2+x,y,1/2-z
-
-41
-C -2bc -2bc
-C c 2 a
-x,y,z
--x,y,-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
--x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-
-41
-A -2ac -2ac
-A c 2 a
-x,y,z
--x,y,-z
-1/2+x,y,1/2-z
-1/2-x,y,1/2+z
-x,1/2+y,1/2+z
--x,1/2+y,1/2-z
-1/2+x,1/2+y,-z
-1/2-x,1/2+y,z
-
-42
-F 2 -2
-F m m 2
-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
-
-42
-F -2 2
-F 2 m m
-x,y,z
-x,-y,-z
-x,y,-z
-x,-y,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
-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
-
-42
-F -2 -2
-F m 2 m
-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
-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
-
-43
-F 2 -2d
-F d d 2
-x,y,z
--x,-y,z
-1/4+x,1/4-y,1/4+z
-1/4-x,1/4+y,1/4+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
-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,1/2+y,z
-1/2-x,1/2-y,z
-3/4+x,3/4-y,1/4+z
-3/4-x,3/4+y,1/4+z
-
-43
-F -2d 2
-F 2 d d
-x,y,z
-x,-y,-z
-1/4+x,1/4+y,1/4-z
-1/4+x,1/4-y,1/4+z
-1/2+x,1/2+y,z
-1/2+x,1/2-y,-z
-3/4+x,3/4+y,1/4-z
-3/4+x,3/4-y,1/4+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
-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
-
-43
-F -2d -2d
-F d 2 d
-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,1/2+y,z
-1/2-x,1/2+y,-z
-3/4-x,3/4+y,1/4+z
-3/4+x,3/4+y,1/4-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
-
-44
-I 2 -2
-I m m 2
-x,y,z
--x,-y,z
-x,-y,z
--x,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,1/2+z
-1/2-x,1/2+y,1/2+z
-
-44
-I -2 2
-I 2 m m
-x,y,z
-x,-y,-z
-x,y,-z
-x,-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,1/2-z
-1/2+x,1/2-y,1/2+z
-
-44
-I -2 -2
-I m 2 m
-x,y,z
--x,y,-z
--x,y,z
-x,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,1/2+z
-1/2+x,1/2+y,1/2-z
-
-45
-I 2 -2c
-I b a 2
-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,1/2+z
-1/2-x,1/2-y,1/2+z
-x,-y,1/2+z
--x,y,1/2+z
-
-45
-I -2a 2
-I 2 c b
-x,y,z
-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
-1/2+x,y,-z
-1/2+x,-y,z
-
-45
-I -2b -2b
-I c 2 a
-x,y,z
--x,y,-z
-1/2-x,y,1/2+z
-1/2+x,y,1/2-z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2+y,1/2-z
--x,1/2+y,z
-x,1/2+y,-z
-
-46
-I 2 -2a
-I m a 2
-x,y,z
--x,-y,z
-1/2+x,-y,z
-1/2-x,y,z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+z
-x,1/2-y,1/2+z
--x,1/2+y,1/2+z
-
-46
-I 2 -2b
-I b m 2
-x,y,z
--x,-y,z
--x,1/2+y,z
-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,y,1/2+z
-1/2+x,-y,1/2+z
-
-46
-I -2b 2
-I 2 m b
-x,y,z
-x,-y,-z
-x,1/2+y,-z
-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,y,1/2-z
-1/2+x,-y,1/2+z
-
-46
-I -2c 2
-I 2 c m
-x,y,z
-x,-y,-z
-x,-y,1/2+z
-x,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,z
-1/2+x,1/2+y,-z
-
-46
-I -2c -2c
-I c 2 m
-x,y,z
--x,y,-z
--x,y,1/2+z
-x,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,z
-1/2+x,1/2+y,-z
-
-46
-I -2a -2a
-I m 2 a
-x,y,z
--x,y,-z
-1/2+x,y,-z
-1/2-x,y,z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2+y,1/2-z
-x,1/2+y,1/2-z
--x,1/2+y,1/2+z
-
-47
--P 2 2
-P m m m
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
--x,-y,-z
-x,y,-z
-x,-y,z
--x,y,z
-
-48
-P 2 2 -1n
-P n n n
-x,y,z
--x,-y,z
--x,y,-z
-x,-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,1/2+z
-1/2-x,1/2+y,1/2+z
-
-48
--P 2ab 2bc
-P n n n:2
-x,y,z
-1/2-x,1/2-y,z
-1/2-x,y,1/2-z
-x,1/2-y,1/2-z
--x,-y,-z
-1/2+x,1/2+y,-z
-1/2+x,-y,1/2+z
--x,1/2+y,1/2+z
-
-49
--P 2 2c
-P c c m
-x,y,z
--x,-y,z
--x,y,1/2-z
-x,-y,1/2-z
--x,-y,-z
-x,y,-z
-x,-y,1/2+z
--x,y,1/2+z
-
-49
--P 2a 2
-P m a a
-x,y,z
-x,-y,-z
-1/2-x,-y,z
-1/2-x,y,-z
--x,-y,-z
--x,y,z
-1/2+x,y,-z
-1/2+x,-y,z
-
-49
--P 2b 2b
-P b m b
-x,y,z
--x,y,-z
-x,1/2-y,-z
--x,1/2-y,z
--x,-y,-z
-x,-y,z
--x,1/2+y,z
-x,1/2+y,-z
-
-50
-P 2 2 -1ab
-P b a n
-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
-
-50
--P 2ab 2b
-P b a n
-x,y,z
-1/2-x,1/2-y,z
-1/2-x,y,-z
-x,1/2-y,-z
--x,-y,-z
-1/2+x,1/2+y,-z
-1/2+x,-y,z
--x,1/2+y,z
-
-50
-P 2 2 -1bc
-P n c b
-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
-x,-y,-z
--x,y,-z
--x,-y,z
-
-50
--P 2b 2bc
-P n c b
-x,y,z
--x,1/2+y,1/2+z
-x,-y,1/2+z
-x,1/2+y,-z
-x,1/2-y,1/2-z
--x,-y,-z
--x,y,1/2-z
--x,1/2-y,z
-
-50
-P 2 2 -1ac
-P c n a
-x,y,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
-x,-y,-z
--x,y,-z
--x,-y,z
-
-50
--P 2a 2c
-P c n a
-x,y,z
--x,y,1/2+z
-1/2+x,-y,1/2+z
-1/2+x,y,-z
-x,-y,1/2-z
--x,-y,-z
-1/2-x,y,1/2-z
-1/2-x,-y,z
-
-51
--P 2a 2a
-P m m a
-x,y,z
-1/2-x,-y,z
--x,y,-z
-1/2+x,-y,-z
--x,-y,-z
-1/2+x,y,-z
-x,-y,z
-1/2-x,y,z
-
-51
--P 2b 2
-P m m b
-x,y,z
--x,1/2-y,z
-x,-y,-z
--x,1/2+y,-z
--x,-y,-z
-x,1/2+y,-z
--x,y,z
-x,1/2-y,z
-
-51
--P 2 2b
-P b m m
-x,y,z
-x,1/2-y,-z
--x,-y,z
--x,1/2+y,-z
--x,-y,-z
--x,1/2+y,z
-x,y,-z
-x,1/2-y,z
-
-51
--P 2c 2c
- P c m m
-x,y,z
-x,-y,1/2-z
--x,y,-z
--x,-y,1/2+z
--x,-y,-z
--x,y,1/2+z
-x,-y,z
-x,y,1/2-z
-
-51
--P 2c 2
-P m c m
-x,y,z
--x,y,1/2-z
-x,-y,-z
--x,-y,1/2+z
--x,-y,-z
-x,-y,1/2+z
--x,y,z
-x,y,1/2-z
-
-51
--P 2 2a
-P m a m
-x,y,z
-1/2-x,y,-z
--x,-y,z
-1/2+x,-y,-z
--x,-y,-z
-1/2+x,-y,z
-x,y,-z
-1/2-x,y,z
-
-52
--P 2a 2bc
-P n n a
-x,y,z
-1/2-x,-y,z
-1/2-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
--x,-y,-z
-1/2+x,y,-z
-1/2+x,1/2-y,1/2+z
--x,1/2+y,1/2+z
-
-52
--P 2b 2n
-P n n b
-x,y,z
--x,1/2-y,z
-1/2+x,1/2-y,1/2-z
-1/2-x,y,1/2-z
--x,-y,-z
-x,1/2+y,-z
-1/2-x,1/2+y,1/2+z
-1/2+x,-y,1/2+z
-
-52
--P 2n 2b
-P b n n
-x,y,z
-x,1/2-y,-z
-1/2-x,1/2-y,1/2+z
-1/2-x,y,1/2-z
--x,-y,-z
--x,1/2+y,z
-1/2+x,1/2+y,1/2-z
-1/2+x,-y,1/2+z
-
-52
--P 2ab 2c
-P c n n
-x,y,z
-x,-y,1/2-z
-1/2-x,1/2+y,1/2-z
-1/2-x,1/2-y,z
--x,-y,-z
--x,y,1/2+z
-1/2+x,1/2-y,1/2+z
-1/2+x,1/2+y,-z
-
-52
--P 2ab 2n
-P n c n
-x,y,z
--x,y,1/2-z
-1/2+x,1/2-y,1/2-z
-1/2-x,1/2-y,z
--x,-y,-z
-x,-y,1/2+z
-1/2-x,1/2+y,1/2+z
-1/2+x,1/2+y,-z
-
-52
--P 2n 2bc
-P n a n
-x,y,z
-1/2-x,y,-z
-1/2-x,1/2-y,1/2+z
-x,1/2-y,1/2-z
--x,-y,-z
-1/2+x,-y,z
-1/2+x,1/2+y,1/2-z
--x,1/2+y,1/2+z
-
-53
--P 2ac 2
-P m n a
-x,y,z
-1/2-x,-y,1/2+z
-1/2-x,y,1/2-z
-x,-y,-z
--x,-y,-z
-1/2+x,y,1/2-z
-1/2+x,-y,1/2+z
--x,y,z
-
-53:
--P 2bc 2bc
-P n m b
-x,y,z
--x,1/2-y,1/2+z
-x,1/2-y,1/2-z
--x,y,-z
--x,-y,-z
-x,1/2+y,1/2-z
--x,1/2+y,1/2+z
-x,-y,z
-
-53
--P 2ab 2ab
-P b m n
-x,y,z
-1/2+x,1/2-y,-z
-1/2-x,1/2-y,z
--x,y,-z
--x,-y,-z
-1/2-x,1/2+y,z
-1/2+x,1/2+y,-z
-x,-y,z
-
-53
--P 2 2ac
-P c n m
-x,y,z
-1/2+x,-y,1/2-z
-1/2-x,y,1/2-z
--x,-y,z
--x,-y,-z
-1/2-x,y,1/2+z
-1/2+x,-y,1/2+z
-x,y,-z
-
-53
--P 2 2bc
-P n c m
-x,y,z
--x,1/2+y,1/2-z
-x,1/2-y,1/2-z
--x,-y,z
--x,-y,-z
-x,1/2-y,1/2+z
--x,1/2+y,1/2+z
-x,y,-z
-
-53
--P 2ab 2
-P m a n
-x,y,z
-1/2-x,1/2+y,-z
-1/2-x,1/2-y,z
-x,-y,-z
--x,-y,-z
-1/2+x,1/2-y,z
-1/2+x,1/2+y,-z
--x,y,z
-
-54
--P 2a 2ac
-P c c a
-x,y,z
-1/2-x,-y,z
--x,y,1/2-z
-1/2+x,-y,1/2-z
--x,-y,-z
-1/2+x,y,-z
-x,-y,1/2+z
-1/2-x,y,1/2+z
-
-54
--P 2b 2c
-P c c b
-x,y,z
--x,1/2-y,z
-x,-y,1/2-z
--x,1/2+y,1/2-z
--x,-y,-z
-x,1/2+y,-z
--x,y,1/2+z
-x,1/2-y,1/2+z
-
-54
--P 2a 2b
-P b a a
-x,y,z
-x,1/2-y,-z
-1/2-x,-y,z
-1/2-x,1/2+y,-z
--x,-y,-z
--x,1/2+y,z
-1/2+x,y,-z
-1/2+x,1/2-y,z
-
-54
--P 2ac 2c
-P c a a
-x,y,z
-x,-y,1/2-z
-1/2-x,y,-z
-1/2-x,-y,1/2+z
--x,-y,-z
--x,y,1/2+z
-1/2+x,-y,z
-1/2+x,y,1/2-z
-
-54
--P 2bc 2b
-P b c b
-x,y,z
--x,y,1/2-z
-x,1/2-y,-z
--x,1/2-y,1/2+z
--x,-y,-z
-x,-y,1/2+z
--x,1/2+y,z
-x,1/2+y,1/2-z
-
-54
--P 2b 2ab
-P b a b
-x,y,z
-1/2-x,y,-z
--x,1/2-y,z
-1/2+x,1/2-y,-z
--x,-y,-z
-1/2+x,-y,z
-x,1/2+y,-z
-1/2-x,1/2+y,z
-
-55
--P 2 2ab
-P b a m
-x,y,z
--x,-y,z
-1/2-x,1/2+y,-z
-1/2+x,1/2-y,-z
--x,-y,-z
-x,y,-z
-1/2+x,1/2-y,z
-1/2-x,1/2+y,z
-
-55
--P 2bc 2
-P m c b
-x,y,z
-x,-y,-z
--x,1/2-y,1/2+z
--x,1/2+y,1/2-z
--x,-y,-z
--x,y,z
-x,1/2+y,1/2-z
-x,1/2-y,1/2+z
-
-55
--P 2ac 2ac
-P c m a
-x,y,z
--x,y,-z
-1/2+x,-y,1/2-z
-1/2-x,-y,1/2+z
--x,-y,-z
-x,-y,z
-1/2-x,y,1/2+z
-1/2+x,y,1/2-z
-
-56
--P 2ab 2ac
-P c c n
-x,y,z
-1/2-x,1/2-y,z
--x,1/2+y,1/2-z
-1/2+x,-y,1/2-z
--x,-y,-z
-1/2+x,1/2+y,-z
-x,1/2-y,1/2+z
-1/2-x,y,1/2+z
-
-56
--P 2ac 2bc
-P n a a
-x,y,z
-x,1/2-y,1/2-z
-1/2-x,-y,1/2+z
-1/2-x,1/2+y,-z
--x,-y,-z
--x,1/2+y,1/2+z
-1/2+x,y,1/2-z
-1/2+x,1/2-y,z
-
-56
--P 2bc 2ab
-P b n b
-x,y,z
-1/2-x,y,1/2-z
-1/2+x,1/2-y,-z
--x,1/2-y,1/2+z
--x,-y,-z
-1/2+x,-y,1/2+z
-1/2-x,1/2+y,z
-x,1/2+y,1/2-z
-
-57
--P 2c 2b
-P b c m
-x,y,z
--x,-y,1/2+z
--x,1/2+y,1/2-z
-x,1/2-y,-z
--x,-y,-z
-x,y,1/2-z
-x,1/2-y,1/2+z
--x,1/2+y,z
-
-57
--P 2c 2ac
-P c a m
-x,y,z
--x,-y,1/2+z
-1/2+x,-y,1/2-z
-1/2-x,y,-z
--x,-y,-z
-x,y,1/2-z
-1/2-x,y,1/2+z
-1/2+x,-y,z
-
-57
--P 2ac 2a
-P m c a
-x,y,z
-1/2+x,-y,-z
-1/2-x,-y,1/2+z
--x,y,1/2-z
--x,-y,-z
-1/2-x,y,z
-1/2+x,y,1/2-z
-x,-y,1/2+z
-
-57
--P 2b 2a
-P m a b
-x,y,z
-1/2+x,-y,-z
-1/2-x,1/2+y,-z
--x,1/2-y,z
--x,-y,-z
-1/2-x,y,z
-1/2+x,1/2-y,z
-x,1/2+y,-z
-
-57
--P 2a 2ab
-P b m a
-x,y,z
--x,1/2+y,-z
-1/2+x,1/2-y,-z
-1/2-x,-y,z
--x,-y,-z
-x,1/2-y,z
-1/2-x,1/2+y,z
-1/2+x,y,-z
-
-57
--P 2bc 2c
-P c m b
-x,y,z
--x,1/2+y,-z
--x,1/2-y,1/2+z
-x,-y,1/2-z
--x,-y,-z
-x,1/2-y,z
-x,1/2+y,1/2-z
--x,y,1/2+z
-
-58
--P 2 2n
-P n n m
-x,y,z
--x,-y,z
-1/2-x,1/2+y,1/2-z
-1/2+x,1/2-y,1/2-z
--x,-y,-z
-x,y,-z
-1/2+x,1/2-y,1/2+z
-1/2-x,1/2+y,1/2+z
-
-58
--P 2n 2
-P m n n
-x,y,z
-x,-y,-z
-1/2-x,1/2-y,1/2+z
-1/2-x,1/2+y,1/2-z
--x,-y,-z
--x,y,z
-1/2+x,1/2+y,1/2-z
-1/2+x,1/2-y,1/2+z
-
-58
--P 2n 2n
-P n m n
-x,y,z
--x,y,-z
-1/2+x,1/2-y,1/2-z
-1/2-x,1/2-y,1/2+z
--x,-y,-z
-x,-y,z
-1/2-x,1/2+y,1/2+z
-1/2+x,1/2+y,1/2-z
-
-59
-P 2 2ab -1ab
-P m m n
-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
-x,-y,z
--x,y,z
-
-59
--P 2ab 2a
-P m m n
-x,y,z
-1/2-x,1/2-y,z
--x,1/2+y,-z
-1/2+x,-y,-z
--x,-y,-z
-1/2+x,1/2+y,-z
-x,1/2-y,z
-1/2-x,y,z
-
-59
-P 2bc 2 -1bc
-P n m m
-x,y,z
--x,1/2+y,1/2+z
-x,-y,z
-x,y,-z
--x,1/2-y,1/2-z
-x,-y,-z
--x,1/2+y,1/2-z
--x,1/2-y,1/2+z
-
-59
--P 2c 2bc
-P n m m
-x,y,z
--x,1/2+y,1/2+z
-x,1/2-y,z
-x,y,1/2-z
--x,-y,-z
-x,1/2-y,1/2-z
--x,1/2+y,-z
--x,-y,1/2+z
-
-59
-P 2ac 2ac -1ac
-P m n m
-x,y,z
--x,y,z
-1/2+x,-y,1/2+z
-x,y,-z
-1/2-x,-y,1/2-z
-1/2+x,-y,1/2-z
--x,y,-z
-1/2-x,-y,1/2+z
-
-59
--P 2c 2a
-P m n m
-x,y,z
-1/2-x,y,z
-1/2+x,-y,1/2+z
-x,y,1/2-z
--x,-y,-z
-1/2+x,-y,-z
-1/2-x,y,1/2-z
--x,-y,1/2+z
-
-60
--P 2n 2ab
-P b c n
-x,y,z
-1/2-x,1/2-y,1/2+z
--x,y,1/2-z
-1/2+x,1/2-y,-z
--x,-y,-z
-1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
-1/2-x,1/2+y,z
-
-60
--P 2n 2c
-P c a n
-x,y,z
-1/2-x,1/2-y,1/2+z
-x,-y,1/2-z
-1/2-x,1/2+y,-z
--x,-y,-z
-1/2+x,1/2+y,1/2-z
--x,y,1/2+z
-1/2+x,1/2-y,z
-
-60
--P 2a 2n
-P n c a
-x,y,z
-1/2+x,1/2-y,1/2-z
-1/2-x,-y,z
--x,1/2+y,1/2-z
--x,-y,-z
-1/2-x,1/2+y,1/2+z
-1/2+x,y,-z
-x,1/2-y,1/2+z
-
-60
--P 2bc 2n
-P n a b
-x,y,z
-1/2+x,1/2-y,1/2-z
-1/2-x,y,-z
--x,1/2-y,1/2+z
--x,-y,-z
-1/2-x,1/2+y,1/2+z
-1/2+x,-y,z
-x,1/2+y,1/2-z
-
-60
--P 2ac 2b
-P b n a
-x,y,z
-1/2-x,1/2+y,1/2-z
-x,1/2-y,-z
-1/2-x,-y,1/2+z
--x,-y,-z
-1/2+x,1/2-y,1/2+z
--x,1/2+y,z
-1/2+x,y,1/2-z
-
-60
--P 2b 2ac
-P c n b
-x,y,z
-1/2-x,1/2+y,1/2-z
--x,1/2-y,z
-1/2+x,-y,1/2-z
--x,-y,-z
-1/2+x,1/2-y,1/2+z
-x,1/2+y,-z
-1/2-x,y,1/2+z
-
-61
--P 2ac 2ab
-P b c a
-x,y,z
-1/2-x,-y,1/2+z
--x,1/2+y,1/2-z
-1/2+x,1/2-y,-z
--x,-y,-z
-1/2+x,y,1/2-z
-x,1/2-y,1/2+z
-1/2-x,1/2+y,z
-
-61
--P 2bc 2ac
-P c a b
-x,y,z
--x,1/2-y,1/2+z
-1/2+x,-y,1/2-z
-1/2-x,1/2+y,-z
--x,-y,-z
-x,1/2+y,1/2-z
-1/2-x,y,1/2+z
-1/2+x,1/2-y,z
-
-62
--P 2ac 2n
-P n m a
-x,y,z
-1/2-x,-y,1/2+z
--x,1/2+y,-z
-1/2+x,1/2-y,1/2-z
--x,-y,-z
-1/2+x,y,1/2-z
-x,1/2-y,z
-1/2-x,1/2+y,1/2+z
-
-62
--P 2bc 2a
-P m n b
-x,y,z
--x,1/2-y,1/2+z
-1/2+x,-y,-z
-1/2-x,1/2+y,1/2-z
--x,-y,-z
-x,1/2+y,1/2-z
-1/2-x,y,z
-1/2+x,1/2-y,1/2+z
-
-62
--P 2c 2ab
-P b n m
-x,y,z
-1/2+x,1/2-y,-z
--x,-y,1/2+z
-1/2-x,1/2+y,1/2-z
--x,-y,-z
-1/2-x,1/2+y,z
-x,y,1/2-z
-1/2+x,1/2-y,1/2+z
-
-62
--P 2n 2ac
-P c m n
-x,y,z
-1/2+x,-y,1/2-z
--x,1/2+y,-z
-1/2-x,1/2-y,1/2+z
--x,-y,-z
-1/2-x,y,1/2+z
-x,1/2-y,z
-1/2+x,1/2+y,1/2-z
-
-62
--P 2n 2a
-P m c n
-x,y,z
-1/2-x,y,z
-x,1/2-y,1/2+z
-1/2+x,1/2+y,1/2-z
--x,-y,-z
-1/2+x,-y,-z
--x,1/2+y,1/2-z
-1/2-x,1/2-y,1/2+z
-
-62
--P 2c 2n
-P n a m
-x,y,z
-1/2-x,1/2+y,1/2+z
-1/2+x,1/2-y,z
-x,y,1/2-z
--x,-y,-z
-1/2+x,1/2-y,1/2-z
-1/2-x,1/2+y,-z
--x,-y,1/2+z
-
-63
--C 2c 2
-C m c m
-x,y,z
--x,-y,1/2+z
--x,y,1/2-z
-x,-y,-z
--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
-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
-
-63
--C 2c 2c
-C c m m
-x,y,z
--x,y,1/2+z
-x,-y,z
-x,y,1/2-z
--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
-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
-
-63
--A 2a 2a
-A m m a
-x,y,z
-1/2-x,y,z
-x,-y,z
-1/2+x,-y,-z
--x,-y,-z
-1/2+x,y,-z
--x,y,-z
-1/2-x,-y,z
-x,1/2+y,1/2+z
-1/2-x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-1/2+x,1/2-y,1/2-z
--x,1/2-y,1/2-z
-1/2+x,1/2+y,1/2-z
--x,1/2+y,1/2-z
-1/2-x,1/2-y,1/2+z
-
-63
--A 2 2a
-A m a m
-x,y,z
-1/2-x,y,z
-1/2+x,-y,z
-x,y,-z
--x,-y,-z
-1/2+x,-y,-z
-1/2-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
-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
--x,1/2-y,1/2+z
-
-63
--B 2 2b
-B b m m
-x,y,z
--x,1/2+y,z
-x,1/2-y,z
-x,y,-z
--x,-y,-z
-x,1/2-y,-z
--x,1/2+y,-z
--x,-y,z
-1/2+x,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,y,1/2-z
-1/2-x,-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,-y,1/2+z
-
-63
--B 2b 2
-B m m b
-x,y,z
--x,y,z
-x,1/2-y,z
-x,1/2+y,-z
--x,-y,-z
-x,-y,-z
--x,1/2+y,-z
--x,1/2-y,z
-1/2+x,y,1/2+z
-1/2-x,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,-y,1/2-z
-1/2+x,-y,1/2-z
-1/2-x,1/2+y,1/2-z
-1/2-x,1/2-y,1/2+z
-
-64
--C 2bc 2
-C m c a
-x,y,z
--x,1/2-y,1/2+z
--x,1/2+y,1/2-z
-x,-y,-z
--x,-y,-z
-x,1/2+y,1/2-z
-x,1/2-y,1/2+z
--x,y,z
-1/2+x,1/2+y,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,y,1/2-z
-1/2+x,-y,1/2+z
-1/2-x,1/2+y,z
-
-64
--C 2bc 2bc
-C c m b
-x,y,z
--x,1/2+y,1/2+z
-x,-y,z
-x,1/2+y,1/2-z
--x,-y,-z
-x,1/2-y,1/2-z
--x,y,-z
--x,1/2-y,1/2+z
-1/2+x,1/2+y,z
-1/2-x,y,1/2+z
-1/2+x,1/2-y,z
-1/2+x,y,1/2-z
-1/2-x,1/2-y,-z
-1/2+x,-y,1/2-z
-1/2-x,1/2+y,-z
-1/2-x,-y,1/2+z
-
-64
--A 2ac 2ac
-A b m a
-x,y,z
-1/2-x,1/2+y,z
-x,-y,z
-1/2+x,1/2+y,-z
--x,-y,-z
-1/2+x,1/2-y,-z
--x,y,-z
-1/2-x,1/2-y,z
-x,1/2+y,1/2+z
-1/2-x,y,1/2+z
-x,1/2-y,1/2+z
-1/2+x,y,1/2-z
--x,1/2-y,1/2-z
-1/2+x,-y,1/2-z
--x,1/2+y,1/2-z
-1/2-x,-y,1/2+z
-
-64
--A 2 2ac
-A b a m
-x,y,z
-1/2-x,1/2+y,z
-1/2+x,1/2-y,z
-x,y,-z
--x,-y,-z
-1/2+x,1/2-y,-z
-1/2-x,1/2+y,-z
--x,-y,z
-x,1/2+y,1/2+z
-1/2-x,y,1/2+z
-1/2+x,-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
--x,1/2-y,1/2+z
-
-64
--B 2 2bc
-B b c m
-x,y,z
--x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-x,y,-z
--x,-y,-z
-x,1/2-y,1/2-z
--x,1/2+y,1/2-z
--x,-y,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,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,-y,1/2+z
-
-64
--B 2bc 2
-B m a b
-x,y,z
--x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
--x,-y,-z
-x,-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
-1/2+x,1/2-y,z
-1/2+x,1/2+y,-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
-
-65
--C 2 2
-C m m m
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
--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
-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
-
-65
--A 2 2
-A m m m
-x,y,z
--x,-y,z
-x,-y,-z
--x,y,-z
--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
--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
-
-65
--B 2 2
-B m m m
-x,y,z
--x,-y,z
-x,-y,-z
--x,y,-z
--x,-y,-z
-x,y,-z
--x,y,z
-x,-y,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,-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
-
-66
--C 2 2c
-C c c m
-x,y,z
--x,-y,z
--x,y,1/2-z
-x,-y,1/2-z
--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
-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
-
-66
--A 2a 2
-A m a a
-x,y,z
-1/2-x,-y,z
-x,-y,-z
-1/2-x,y,-z
--x,-y,-z
-1/2+x,y,-z
--x,y,z
-1/2+x,-y,z
-x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+z
-x,1/2-y,1/2-z
-1/2-x,1/2+y,1/2-z
--x,1/2-y,1/2-z
-1/2+x,1/2+y,1/2-z
--x,1/2+y,1/2+z
-1/2+x,1/2-y,1/2+z
-
-66
--B 2b 2b
-B b m b
-x,y,z
--x,1/2-y,z
-x,1/2-y,-z
--x,y,-z
--x,-y,-z
-x,1/2+y,-z
--x,1/2+y,z
-x,-y,z
-1/2+x,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,y,1/2-z
-1/2-x,-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,-y,1/2+z
-
-67
--C 2b 2
-C m m a
-x,y,z
--x,1/2-y,z
--x,1/2+y,-z
-x,-y,-z
--x,-y,-z
-x,1/2+y,-z
-x,1/2-y,z
--x,y,z
-1/2+x,1/2+y,z
-1/2-x,-y,z
-1/2-x,y,-z
-1/2+x,1/2-y,-z
-1/2-x,1/2-y,-z
-1/2+x,y,-z
-1/2+x,-y,z
-1/2-x,1/2+y,z
-
-67
--C 2b 2b
-C m m b
-x,y,z
--x,1/2-y,z
-x,1/2-y,-z
--x,y,-z
--x,-y,-z
-x,1/2+y,-z
--x,1/2+y,z
-x,-y,z
-1/2+x,1/2+y,z
-1/2-x,-y,z
-1/2+x,-y,-z
-1/2-x,1/2+y,-z
-1/2-x,1/2-y,-z
-1/2+x,y,-z
-1/2-x,y,z
-1/2+x,1/2-y,z
-
-67
--A 2c 2c
-A b m m
-x,y,z
--x,-y,1/2+z
-x,-y,1/2-z
--x,y,-z
--x,-y,-z
-x,y,1/2-z
--x,y,1/2+z
-x,-y,z#
-x,1/2+y,1/2+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,1/2+y,-z
--x,1/2+y,z
-x,1/2-y,1/2+z
-
-67
--A 2 2c
-A c m m
-x,y,z
--x,-y,z
-x,-y,1/2-z
--x,y,1/2-z
--x,-y,-z
-x,y,-z
--x,y,1/2+z
-x,-y,1/2+z
-x,1/2+y,1/2+z
--x,1/2-y,1/2+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,1/2+y,z
-x,1/2-y,z
-
-67
--B 2 2c
-B m c m
-x,y,z
--x,-y,z
-x,-y,1/2-z
--x,y,1/2-z
--x,-y,-z
-x,y,-z
--x,y,1/2+z
-x,-y,1/2+z
-1/2+x,y,1/2+z
-1/2-x,-y,1/2+z
-1/2+x,-y,-z
-1/2-x,y,-z#
-1/2-x,-y,1/2-z
-1/2+x,y,1/2-z
-1/2-x,y,z
-1/2+x,-y,z
-
-67
--B 2c 2
-B m a m
-x,y,z
--x,-y,1/2+z
-x,-y,-z
--x,y,1/2-z
--x,-y,-z
-x,y,1/2-z
--x,y,z
-x,-y,1/2+z
-1/2+x,y,1/2+z
-1/2-x,-y,z
-1/2+x,-y,1/2-z
-1/2-x,y,-z
-1/2-x,-y,1/2-z
-1/2+x,y,-z
-1/2-x,y,1/2+z
-1/2+x,-y,z
-
-68
-C 2 2 -1bc
-C c c a
-x,y,z
-1/2-x,1/2-y,z
--x,y,-z
-1/2+x,1/2-y,-z
--x,1/2-y,1/2-z
-1/2+x,y,1/2-z
-x,1/2-y,1/2+z
-1/2-x,y,1/2+z
-1/2+x,1/2+y,z
--x,-y,z
-1/2-x,1/2+y,-z
-x,-y,-z
-1/2-x,-y,1/2-z
-x,1/2+y,1/2-z
-1/2+x,-y,1/2+z
--x,1/2+y,1/2+z
-
-68
--C 2b 2bc
-C c c a
-x,y,z
-1/2-x,-y,z
--x,y,1/2-z
-1/2+x,-y,1/2-z
--x,-y,-z
-1/2+x,y,-z
-x,-y,1/2+z
-1/2-x,y,1/2+z
-1/2+x,1/2+y,z
--x,1/2-y,z
-1/2-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
-1/2-x,1/2-y,-z
-x,1/2+y,-z
-1/2+x,1/2-y,1/2+z
--x,1/2+y,1/2+z
-
-68
-C 2 2 -1bc
-C c c b
-x,y,z
--x,1/2-y,1/2-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
-1/2+x,1/2+y,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,y,1/2-z
-1/2-x,y,1/2+z
-1/2+x,-y,1/2+z
-
-68
--C 2b 2c
-C c c b
-x,y,z
--x,1/2-y,z
-x,-y,1/2-z
--x,1/2+y,1/2-z
--x,-y,-z
-x,1/2+y,-z
--x,y,1/2+z
-x,1/2-y,1/2+z
-1/2+x,1/2+y,z
-1/2-x,-y,z
-1/2+x,1/2-y,1/2-z
-1/2-x,y,1/2-z
-1/2-x,1/2-y,-z
-1/2+x,y,-z
-1/2-x,1/2+y,1/2+z
-1/2+x,-y,1/2+z
-
-68
-A 2 2 -1ac
-A b a a
-x,y,z
--x,-y,z
-x,-y,-z
--x,y,-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
-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,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
-
-68
--A 2a 2c
-A b a a
-x,y,z
-1/2-x,-y,z
-x,-y,1/2-z
-1/2-x,y,1/2-z
--x,-y,-z
-1/2+x,y,-z
--x,y,1/2+z
-1/2+x,-y,1/2+z
-x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+z
-x,1/2-y,-z
-1/2-x,1/2+y,-z
--x,1/2-y,1/2-z
-1/2+x,1/2+y,1/2-z
--x,1/2+y,z
-1/2+x,1/2-y,z
-
-68
-A 2 2 -1ac
-A c a a
-x,y,z
--x,-y,z
-x,-y,-z
--x,y,-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
-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,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
-
-68
--A 2ac 2c
-A c a a
-x,y,z
-1/2-x,-y,1/2+z
-x,-y,1/2-z
-1/2-x,y,-z
--x,-y,-z
-1/2+x,y,1/2-z
--x,y,1/2+z
-1/2+x,-y,z
-x,1/2+y,1/2+z
-1/2-x,1/2-y,z
-x,1/2-y,-z
-1/2-x,1/2+y,1/2-z
--x,1/2-y,1/2-z
-1/2+x,1/2+y,-z
--x,1/2+y,z
-1/2+x,1/2-y,1/2+z
-
-68
-B 2 2 -1bc
-B b c b
-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
-
-68
--B 2bc 2b
-B b c b
-x,y,z
--x,1/2-y,1/2+z
-x,1/2-y,-z
--x,y,1/2-z
--x,-y,-z
-x,1/2+y,1/2-z
--x,1/2+y,z
-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,1/2-z
-1/2-x,y,-z
-1/2-x,-y,1/2-z
-1/2+x,1/2+y,-z
-1/2-x,1/2+y,1/2+z
-1/2+x,-y,z
-
-68
-B 2 2 -1bc
-B b a b
-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
-
-68
--B 2b 2bc
-B b a b
-x,y,z
--x,1/2-y,z
-x,1/2-y,1/2-z
--x,y,1/2-z
--x,-y,-z
-x,1/2+y,-z
--x,1/2+y,1/2+z
-x,-y,1/2+z
-1/2+x,y,1/2+z
-1/2-x,1/2-y,1/2+z
-1/2+x,1/2-y,-z
-1/2-x,y,-z
-1/2-x,-y,1/2-z
-1/2+x,1/2+y,1/2-z
-1/2-x,1/2+y,z
-1/2+x,-y,z
-
-69
--F 2 2
-F m m m
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
--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
--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,-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
-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
-
-70
-F 2 2 -1d
-F d d d:1
-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,-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
-1/2+x,y,1/2+z
-1/2+x,1/2+y,z
--x,1/2+y,1/2-z
-1/2-x,y,1/2-z
-1/2-x,1/2+y,-z
-1/4-x,3/4-y,3/4-z
-3/4-x,1/4-y,3/4-z
-3/4-x,3/4-y,1/4-z
-1/4+x,3/4-y,3/4+z
-3/4+x,1/4-y,3/4+z
-3/4+x,3/4-y,1/4+z
-x,1/2-y,1/2-z
-1/2+x,-y,1/2-z
-1/2+x,1/2-y,-z
--x,1/2-y,1/2+z
-1/2-x,-y,1/2+z
-1/2-x,1/2-y,z
-1/4-x,3/4+y,3/4+z
-3/4-x,1/4+y,3/4+z
-3/4-x,3/4+y,1/4+z
-1/4+x,3/4+y,3/4-z
-3/4+x,1/4+y,3/4-z
-3/4+x,3/4+y,1/4-z
-
-70
--F 2uv 2vw
-F d d d:2
-x,y,z
-1/4-x,1/4-y,z
-x,1/4-y,1/4-z
-1/4-x,y,1/4-z
--x,-y,-z
-3/4+x,3/4+y,-z
--x,3/4+y,3/4+z
-3/4+x,-y,3/4+z
-x,1/2+y,1/2+z
-1/4-x,3/4-y,1/2+z
-x,3/4-y,3/4-z
-1/4-x,1/2+y,3/4-z
--x,1/2-y,1/2-z
-3/4+x,1/4+y,1/2-z
--x,1/4+y,1/4+z
-3/4+x,1/2-y,1/4+z
-1/2+x,y,1/2+z
-3/4-x,1/4-y,1/2+z
-1/2+x,1/4-y,3/4-z
-3/4-x,y,3/4-z
-1/2-x,-y,1/2-z
-1/4+x,3/4+y,1/2-z
-1/2-x,3/4+y,1/4+z
-1/4+x,-y,1/4+z
-1/2+x,1/2+y,z
-3/4-x,3/4-y,z
-1/2+x,3/4-y,1/4-z
-3/4-x,1/2+y,1/4-z
-1/2-x,1/2-y,-z
-1/4+x,1/4+y,-z
-1/2-x,1/4+y,3/4+z
-1/4+x,1/2-y,3/4+z
-
-71
--I 2 2
-I m m m
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
--x,-y,-z
-x,y,-z
-x,-y,z
--x,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,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+x,1/2-y,1/2+z
-1/2-x,1/2+y,1/2+z
-
-72
--I 2 2c
-I b a m
-x,y,z
--x,-y,z
-x,-y,1/2-z
--x,y,1/2-z
--x,-y,-z
-x,y,-z
--x,y,1/2+z
-x,-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,-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
-1/2+x,1/2-y,z
-
-72
--I 2a 2
-I m c b
-x,y,z
-1/2-x,-y,z
-x,-y,-z
-1/2-x,y,-z
--x,-y,-z
-1/2+x,y,-z
--x,y,z
-1/2+x,-y,z
-1/2+x,1/2+y,1/2+z
--x,1/2-y,1/2+z
-1/2+x,1/2-y,1/2-z
--x,1/2+y,1/2-z
-1/2-x,1/2-y,1/2-z
-x,1/2+y,1/2-z
-1/2-x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-
-72
--I 2b 2b
-I c m a
-x,y,z
--x,1/2-y,z
-x,1/2-y,-z
--x,y,-z
--x,-y,-z
-x,1/2+y,-z
--x,1/2+y,z
-x,-y,z
-1/2+x,1/2+y,1/2+z
-1/2-x,-y,1/2+z
-1/2+x,-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,y,1/2-z
-1/2-x,y,1/2+z
-1/2+x,1/2-y,1/2+z
-
-73
--I 2b 2c
-I b c a
-x,y,z
-1/2-x,-y,1/2+z
--x,1/2+y,1/2-z
-1/2+x,1/2-y,-z
--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
-1/2-x,1/2-y,1/2-z
-x,1/2+y,-z
-1/2+x,-y,z
--x,y,1/2+z
-
-73
--I 2a 2b
-I c a b
-x,y,z
-1/2-x,-y,z
-x,1/2-y,-z
--x,y,1/2-z
--x,-y,-z
-1/2+x,y,-z
--x,1/2+y,z
-x,-y,1/2+z
-1/2+x,1/2+y,1/2+z
--x,1/2-y,1/2+z
-1/2+x,-y,1/2-z
-1/2-x,1/2+y,-z
-1/2-x,1/2-y,1/2-z
-x,1/2+y,1/2-z
-1/2-x,y,1/2+z
-1/2+x,1/2-y,z
-
-74
--I 2b 2
-I m m a
-x,y,z
--x,1/2-y,z
--x,1/2+y,-z
-x,-y,-z
--x,-y,-z
-x,1/2+y,-z
-x,1/2-y,z
--x,y,z
-1/2+x,1/2+y,1/2+z
-1/2-x,-y,1/2+z
-1/2-x,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,y,1/2-z
-1/2+x,-y,1/2+z
-1/2-x,1/2+y,1/2+z
-
-74
--I 2a 2a
-I m m b
-x,y,z
-1/2-x,-y,z
-1/2+x,-y,-z
--x,y,-z
--x,-y,-z
-1/2+x,y,-z
-1/2-x,y,z
-x,-y,z
-1/2+x,1/2+y,1/2+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
-x,1/2+y,1/2-z
--x,1/2+y,1/2+z
-1/2+x,1/2-y,1/2+z
-
-74
--I 2c 2c
-I b m m
-x,y,z
--x,-y,1/2+z
-x,-y,1/2-z
--x,y,-z
--x,-y,-z
-x,y,1/2-z
--x,y,1/2+z
-x,-y,z
-1/2+x,1/2+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
-1/2+x,1/2+y,-z
-1/2-x,1/2+y,z
-1/2+x,1/2-y,1/2+z
-
-74
--I 2 2b
-I c m m
-x,y,z
--x,-y,z
-x,1/2-y,-z
--x,1/2+y,-z
--x,-y,-z
-x,y,-z
--x,1/2+y,z
-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,-y,1/2-z
-1/2-x,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,y,1/2+z
-1/2+x,-y,1/2+z
-
-74
--I 2 2a
-I m c m
-x,y,z
--x,-y,z
-1/2+x,-y,-z
-1/2-x,y,-z
--x,-y,-z
-x,y,-z
-1/2-x,y,z
-1/2+x,-y,z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+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
--x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-
-74
--I 2c 2
-I m a m
-x,y,z
--x,-y,1/2+z
-x,-y,-z
--x,y,1/2-z
--x,-y,-z
-x,y,1/2-z
--x,y,z
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-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
-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
-1/2+x,1/2-y,z
-
-75
-P 4
-P 4
-x,y,z
--x,-y,z
--y,x,z
-y,-x,z
-
-76
-P 4w
-P 41
-x,y,z
--x,-y,1/2+z
--y,x,1/4+z
-y,-x,3/4+z
-
-77
-P 4c
-P 42
-x,y,z
--x,-y,z
--y,x,1/2+z
-y,-x,1/2+z
-
-78
-P 4cw
-P 43
-x,y,z
--x,-y,1/2+z
--y,x,3/4+z
-y,-x,1/4+z
-
-79
-I 4
-I 4
-x,y,z
--x,-y,z
--y,x,z
-y,-x,z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+z
-1/2-y,1/2+x,1/2+z
-1/2+y,1/2-x,1/2+z
-
-80
-I 4bw
-I 41
-x,y,z
-1/2-x,1/2-y,1/2+z
--y,1/2+x,1/4+z
-1/2+y,-x,3/4+z
-1/2+x,1/2+y,1/2+z
--x,-y,z
-1/2-y,x,3/4+z
-y,1/2-x,1/4+z
-
-81
-P -4
-P -4
-x,y,z
--x,-y,z
-y,-x,-z
--y,x,-z
-
-82
-I -4
-I -4
-x,y,z
--x,-y,z
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--y,x,-z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+z
-1/2+y,1/2-x,1/2-z
-1/2-y,1/2+x,1/2-z
-
-83
--P 4
-P 4/m
-x,y,z
--x,-y,z
--y,x,z
-y,-x,z
--x,-y,-z
-x,y,-z
-y,-x,-z
--y,x,-z
-
-84
--P 4c
-P 42/m
-x,y,z
--x,-y,z
--y,x,1/2+z
-y,-x,1/2+z
--x,-y,-z
-x,y,-z
-y,-x,1/2-z
--y,x,1/2-z
-
-85
-P 4ab -1ab
-P 4/n
-x,y,z
--x,-y,z
-1/2-y,1/2+x,z
-1/2+y,1/2-x,z
-1/2-x,1/2-y,-z
-1/2+x,1/2+y,-z
-y,-x,-z
--y,x,-z
-
-85
--P 4a
-P 4/n
-x,y,z
-1/2-x,1/2-y,z
-1/2-y,x,z
-y,1/2-x,z
--x,-y,-z
-1/2+x,1/2+y,-z
-1/2+y,-x,-z
--y,1/2+x,-z
-
-86
-P 4n -1n
-P 42/n
-x,y,z
--x,-y,z
-1/2-y,1/2+x,1/2+z
-1/2+y,1/2-x,1/2+z
-1/2-x,1/2-y,1/2-z
-1/2+x,1/2+y,1/2-z
-y,-x,-z
--y,x,-z
-
-86
--P 4bc
-P 42/n
-x,y,z
-1/2-x,1/2-y,z
--y,1/2+x,1/2+z
-1/2+y,-x,1/2+z
--x,-y,-z
-1/2+x,1/2+y,-z
-y,1/2-x,1/2-z
-1/2-y,x,1/2-z
-
-87
--I 4
-I 4/m
-x,y,z
--x,-y,z
--y,x,z
-y,-x,z
--x,-y,-z
-x,y,-z
-y,-x,-z
--y,x,-z
-1/2+x,1/2+y,1/2+z
-1/2-x,1/2-y,1/2+z
-1/2-y,1/2+x,1/2+z
-1/2+y,1/2-x,1/2+z
-1/2-x,1/2-y,1/2-z
-1/2+x,1/2+y,1/2-z
-1/2+y,1/2-x,1/2-z
-1/2-y,1/2+x,1/2-z
-
-88
-I 4bw -1bw
-I 41/a
-x,y,z
-1/2-x,1/2-y,1/2+z
--y,1/2+x,1/4+z
-1/2+y,-x,3/4+z
--x,1/2-y,1/4-z
-1/2+x,y,3/4-z
-y,-x,-z
-1/2-y,1/2+x,1/2-z
-1/2+x,1/2+y,1/2+z
--x,-y,z
-1/2-y,x,3/4+z
-y,1/2-x,1/4+z
-1/2-x,-y,3/4-z
-x,1/2+y,1/4-z
-1/2+y,1/2-x,1/2-z
--y,x,-z
-
-88
--I 4ad
-I 41/a
-x,y,z
-1/2-x,-y,1/2+z
-3/4-y,1/4+x,1/4+z
-3/4+y,3/4-x,3/4+z
--x,-y,-z
-1/2+x,y,1/2-z
-1/4+y,3/4-x,3/4-z
-1/4-y,1/4+x,1/4-z
-1/2+x,1/2+y,1/2+z
--x,1/2-y,z
-1/4-y,3/4+x,3/4+z
-1/4+y,1/4-x,1/4+z
-1/2-x,1/2-y,1/2-z
-x,1/2+y,-z
-3/4+y,1/4-x,1/4-z
-3/4-y,3/4+x,3/4-z
-
-89
-P 4 2
-P 4 2 2
-x,y,z
--x,-y,z
--y,x,z
-y,-x,z
--x,y,-z
-x,-y,-z
-y,x,-z
--y,-x,-z
-
-90
-P 4ab 2ab
-P 42 1 2
-x,y,z
--x,-y,z
-1/2-y,1/2+x,z
-1/2+y,1/2-x,z
-1/2-x,1/2+y,-z
-1/2+x,1/2-y,-z
-y,x,-z
--y,-x,-z
-
-91
-P 4w 2c
-P 41 2 2
-x,y,z
--x,-y,1/2+z
--y,x,1/4+z
-y,-x,3/4+z
--x,y,-z
-x,-y,1/2-z
-y,x,3/4-z
--y,-x,1/4-z
-
-92
-P 4abw 2nw
-P 41 21 2
-x,y,z
--x,-y,1/2+z
-1/2-y,1/2+x,1/4+z
-1/2+y,1/2-x,3/4+z
-1/2-x,1/2+y,1/4-z
-1/2+x,1/2-y,3/4-z
-y,x,-z
--y,-x,1/2-z
-
-93
-P 4c 2
-P 42 2 2
-x,y,z
--x,-y,z
--y,x,1/2+z
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-94
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-P 4cw 2c
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-96
-P 4nw 2abw
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-97
-I 4 2
-I 4 2 2
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-98
-I 4bw 2bw
-I 41 2 2
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-99
-P 4 -2
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-100
-P 4 -2ab
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-101
-P 4c -2c
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-102
-P 4n -2n
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-103
-P 4 -2c
-P 4 c c
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-104
-P 4 -2n
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-105
-P 4c -2
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-106
-P 4c -2ab
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-107
-I 4 -2
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-108
-I 4 -2c
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-109
-I 4bw -2
-I 41 m d
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-110
-I 4bw -2c
-I 41 c d
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-111
-P -4 2
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-112
-P -4 2c
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-113
-P -4 2ab
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-114
-P -4 2n
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-115
-P -4 -2
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-116
-P -4 -2c
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-117
-P -4 -2ab
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-118
-P -4 -2n
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-119
-I -4 -2
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-120
-I -4 -2c
-I -4 c 2
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-121
-I -4 2
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-122
-I -4 2bw
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-123
--P 4 2
-P 4/m m m
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-124
--P 4 2c
-P 4/m c c
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-125
-P 4 2 -1ab
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-
-125
--P 4a 2b
-P 4/n b m:2
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-126
-P 4 2 -1n
-P 4/n n c:1
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-126
--P 4a 2bc
-P 4/n n c:2
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-
-127
--P 4 2ab
-P 4/m b m
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-1/2-y,1/2-x,z
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-
-128
--P 4 2n
-P 4/m n c
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-1/2-x,1/2+y,1/2-z
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-1/2-y,1/2-x,1/2+z
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-
-129
-P 4ab 2ab -1ab
-P 4/n m m:1
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-1/2-y,1/2+x,z
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-
-129
--P 4a 2a
-P 4/n m m:2
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-1/2-y,x,z
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-1/2-x,y,z
-1/2-y,1/2-x,z
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-
-130
-P 4ab 2n -1ab
-P 4/n c c:1
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-1/2+y,1/2+x,1/2+z
-
-130
--P 4a 2ac
-P 4/n c c:2
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-1/2-y,x,z
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-1/2-y,1/2-x,1/2+z
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-
-131
--P 4c 2
-P 42/m m c
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-
-132
--P 4c 2c
-P 42/m c m
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-
-133
-P 4n 2c -1n
-P 42/n b c:1
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-1/2-x,1/2-y,1/2-z
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-133
--P 4ac 2b
-P 42/n b c:2
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-1/2-y,x,1/2+z
-y,1/2-x,1/2+z
-1/2-x,y,-z
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-134
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-
-134
--P 4ac 2bc
-P 42/n n m:2
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-
-135
--P 4c 2ab
-P 42/m b c
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-
-136
--P 4n 2n
-P 42/m n m
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-
-137
-P 4n 2n -1n
-P 42/n m c:1
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-
-137
--P 4ac 2a
-P 42/n m c:2
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-
-138
-P 4n 2ab -1n
-P 42/n c m:1
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-
-138
--P 4ac 2ac
-P 42/n c m:2
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-1/2-y,x,1/2+z
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-
-139
--I 4 2
-I 4/m m m
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--x,y,z
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-1/2+y,1/2+x,1/2-z
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-1/2-x,1/2+y,1/2+z
-1/2-y,1/2-x,1/2+z
-1/2+y,1/2+x,1/2+z
-
-140
--I 4 2c
-I 4/m c m
-x,y,z
--x,-y,z
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-y,-x,z
--x,y,1/2-z
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-
-141
-I 4bw 2bw -1bw
-I 41/a m d
-x,y,z
-1/2-x,1/2-y,1/2+z
--y,1/2+x,1/4+z
-1/2+y,-x,3/4+z
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-
-141
--I 4bd 2
-I 41/a m d
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-
-142
-I 4bw 2aw -1bw
-I 41/a c d
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-1/2-x,1/2-y,1/2+z
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-1/2+y,-x,3/4+z
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-
-142
--I 4bd 2c
-I 41/a c d
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-1/4+y,1/4-x,3/4+z
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-1/4-y,3/4-x,3/4+z
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-
-143
-P 3
-P 3
-x,y,z
--y,x-y,z
-y-x,-x,z
-
-144
-P 31
-P 31
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--y,x-y,1/3+z
-y-x,-x,2/3+z
-
-145
-P 32
-P 32
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-
-146
-R 3
-R 3
-x,y,z
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-2/3+x,1/3+y,1/3+z
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-1/3-y,2/3+x-y,2/3+z
-1/3+y-x,2/3-x,2/3+z
-
-146
-P 3*
-R 3
-x,y,z
-z,x,y
-y,z,x
-
-147
--P 3
-P -3
-x,y,z
--y,x-y,z
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--x,-y,-z
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-x-y,x,-z
-
-148
--R 3
-R -3
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--x,-y,-z
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-x-y,x,-z
-2/3+x,1/3+y,1/3+z
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-2/3+y-x,1/3-x,1/3+z
-2/3-x,1/3-y,1/3-z
-2/3+y,1/3+y-x,1/3-z
-2/3+x-y,1/3+x,1/3-z
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-1/3+y,2/3+y-x,2/3-z
-1/3+x-y,2/3+x,2/3-z
-
-148
--P 3*
-R -3
-x,y,z
-z,x,y
-y,z,x
--x,-y,-z
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-
-149
-P 3 2
-P 3 1 2
-x,y,z
--y,x-y,z
-y-x,-x,z
--y,-x,-z
-y-x,y,-z
-x,x-y,-z
-
-150
-P 3 2"
-P 3 2 1
-x,y,z
--y,x-y,z
-y-x,-x,z
-y,x,-z
-x-y,-y,-z
--x,y-x,-z
-
-151
-P 31 2c (0 0 1)
-P 31 1 2
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-y-x,-x,2/3+z
--y,-x,2/3-z
-y-x,y,1/3-z
-x,x-y,-z
-
-152
-P 31 2"
-P 31 2 1
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--y,x-y,1/3+z
-y-x,-x,2/3+z
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-
-153
-P 32 2c (0 0 -1)
-P 32 1 2
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-y-x,-x,1/3+z
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-y-x,y,2/3-z
-x,x-y,-z
-
-154
-P 32 2"
-P 32 2 1
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-y-x,-x,1/3+z
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--x,y-x,2/3-z
-
-155
-R 3 2"
-R 32
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-1/3+y,2/3+x,2/3-z
-1/3-x,2/3-x+y,2/3-z
-1/3+x-y,2/3-y,2/3-z
-
-155
-P 3* 2
-R 32
-x,y,z
-z,x,y
-y,z,x
--y,-x,-z
--z,-y,-x
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-
-156
-P 3 -2"
-P 3 m 1
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-y-x,-x,z
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-y-x,y,z
-x,x-y,z
-
-157
-P 3 -2
-P 3 1 m
-x,y,z
--y,x-y,z
-y-x,-x,z
-y,x,z
-x-y,-y,z
--x,y-x,z
-
-158
-P 3 -2"c
-P 3 c 1
-x,y,z
--y,x-y,z
-y-x,-x,z
--y,-x,1/2+z
-y-x,y,1/2+z
-x,x-y,1/2+z
-
-159
-P 3 -2c
-P 3 1 c
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-y-x,-x,z
-y,x,1/2+z
-x-y,-y,1/2+z
--x,y-x,1/2+z
-
-160
-R 3 -2"
-R 3 m
-x,y,z
--y,x-y,z
-y-x,-x,z
-y,x,-z
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-2/3+x,1/3+y,1/3+z
-2/3-y,1/3+x-y,1/3+z
-2/3+y-x,1/3-x,1/3+z
-2/3+y,1/3+x,1/3-z
-2/3+x-y,1/3-y,1/3-z
-2/3-x,1/3+y-x,1/3-z
-1/3+x,2/3+y,2/3+z
-1/3-y,2/3+x-y,2/3+z
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-1/3+x-y,2/3-y,2/3-z
-1/3-x,2/3+y-x,2/3-z
-
-160
-P 3* -2
-R 3 m
-x,y,z
-z,x,y
-y,z,x
-y,x,z
-x,z,y
-z,y,x
-
-161
-R 3 -2"c
-R 3 c
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-x,x-y,1/2+z
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-2/3-y,1/3-x,5/6+z
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-2/3+x,1/3+x-y,5/6+z
-1/3+x,2/3+y,2/3+z
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-1/3+y-x,2/3-x,2/3+z
-1/3-y,2/3-x,1/6+z
-1/3+y-x,2/3+y,1/6+z
-1/3+x,2/3+x-y,1/6+z
-
-161
-P 3* -2n
-R 3 c
-x,y,z
-z,x,y
-y,z,x
-1/2+y,1/2+x,1/2+z
-1/2+x,1/2+z,1/2+y
-1/2+z,1/2+y,1/2+x
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-162
--P 3 2
-P -3 1 m
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-y-x,-x,z
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-x-y,x,-z
-y,x,z
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-163
--P 3 2c
-P -3 1 c
-x,y,z
--y,x-y,z
-y-x,-x,z
--y,-x,1/2-z
-y-x,y,1/2-z
-x,x-y,1/2-z
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-x-y,x,-z
-y,x,1/2+z
-x-y,-y,1/2+z
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-164
--P 3 2"
-P -3 m 1
-x,y,z
--y,x-y,z
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-y,x,-z
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-165
--P 3 2"c
-P -3 c 1
-x,y,z
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-y,x,1/2-z
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-x,x-y,1/2+z
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-166
--R 3 2"
-R -3 m
-x,y,z
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-y,x,-z
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--y,-x,z
-y-x,y,z
-x,x-y,z
-2/3+x,1/3+y,1/3+z
-2/3-y,1/3+x-y,1/3+z
-2/3+y-x,1/3-x,1/3+z
-2/3+y,1/3+x,1/3-z
-2/3+x-y,1/3-y,1/3-z
-2/3-x,1/3+y-x,1/3-z
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-2/3+y,1/3+y-x,1/3-z
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-2/3-y,1/3-x,1/3+z
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-1/3-y,2/3+x-y,2/3+z
-1/3+y-x,2/3-x,2/3+z
-1/3+y,2/3+x,2/3-z
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-166
--P 3* 2
-R -3 m
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-167
--R 3 2"c
-R -3 c
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-167
--P 3* 2n
-R -3 c
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-168
-P 6
-P 6
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-169
-P 61
-P 61
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-170
-P 65
-P 65
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-171
-P 62
-P 62
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-172
-P 64
-P 64
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-y,y-x,1/3+z
-x-y,x,2/3+z
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-173
-P 6c
-P 63
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-174
-P -6
-P -6
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-175
--P 6
-P 6/m
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-176
--P 6c
-P 63/m
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-177
-P 6 2
-P 6 2 2
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-178
-P 61 2 (0 0 -1)
-P 61 2 2
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-y-x,-x,2/3+z
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-x,x-y,1/6-z
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-179
-P 65 2 (0 0 1)
-P 65 2 2
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-180
-P 62 2c (0 0 1)
-P 62 2 2
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-181
-P 64 2c (0 0 -1)
-P 64 2 2
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-y-x,y,-z
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-182
-P 6c 2c
-P 63 2 2
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-183
-P 6 -2
-P 6 m m
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-x-y,x,z
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-x,x-y,z
-y,x,z
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-184
-P 6 -2c
-P 6 c c
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-x,x-y,1/2+z
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-185
-P 6c -2
-P 63 c m
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-x,x-y,1/2+z
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-186
-P 6c -2c
- 63 m c
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-187
-P -6 2
-P -6 m 2
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-188
-P -6c 2
-P -6 c 2
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-y-x,-x,1/2-z
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-x,x-y,1/2+z
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-189
-P -6 -2
-P -6 2 m
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-190
-P -6c -2c
-P -6 2 c
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-191
--P 6 2
-P 6/m m m
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-192
--P 6 2c
-P 6/m c c
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-193
--P 6c 2
-P 63/m c m
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-194
--P 6c 2c
-P 63/m m c
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-195
-P 2 2 3
-P 2 3
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-196
-F 2 2 3
-F 2 3
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-197
-I 2 2 3
-I 2 3
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-198
-P 2ac 2ab 3
-P 21 3
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-199
-I 2b 2c 3
-I 21 3
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-
-200
--P 2 2 3
-P m -3
-x,y,z
--x,-y,z
--x,y,-z
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-z,-x,-y
--z,-x,y
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--y,-z,-x
-y,-z,x
--y,z,x
-y,z,-x
-
-201
-P 2 2 3 -1n
-P n -3
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
-z,x,y
-z,-x,-y
--z,-x,y
--z,x,-y
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--y,z,-x
-y,-z,-x
--y,-z,x
-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-x,1/2+y,1/2+z
-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-x,1/2+y
-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-x
-
-201
--P 2ab 2bc 3
-P n -3
-x,y,z
-1/2-x,1/2-y,z
-1/2-x,y,1/2-z
-x,1/2-y,1/2-z
-z,x,y
-z,1/2-x,1/2-y
-1/2-z,1/2-x,y
-1/2-z,x,1/2-y
-y,z,x
-1/2-y,z,1/2-x
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-
-202
--F 2 2 3
-F m -3
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--x,-y,z
--x,y,-z
-x,-y,-z
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--z,-x,y
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--y,z,x
-y,z,-x
-x,1/2+y,1/2+z
--x,1/2-y,1/2+z
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-x,1/2-y,1/2-z
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--y,1/2-z,1/2+x
--x,1/2-y,1/2-z
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--x,1/2+y,1/2+z
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-1/2+y,-z,1/2+x
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-
-203
-F 2 2 3 -1d
-F d -3
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-1/4-x,1/4+y,1/4+z
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-1/4-z,1/4+x,1/4+y
-1/4+z,1/4+x,1/4-y
-1/4+z,1/4-x,1/4+y
-1/4-y,1/4-z,1/4-x
-1/4+y,1/4-z,1/4+x
-1/4-y,1/4+z,1/4+x
-1/4+y,1/4+z,1/4-x
-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
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--z,1/2-x,1/2+y
--z,1/2+x,1/2-y
-y,1/2+z,1/2+x
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-y,1/2-z,1/2-x
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-1/4+x,3/4-y,3/4+z
-1/4-x,3/4+y,3/4+z
-1/4-z,3/4-x,3/4-y
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-1/4+z,3/4-x,3/4+y
-1/4-y,3/4-z,3/4-x
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-1/4-y,3/4+z,3/4+x
-1/4+y,3/4+z,3/4-x
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-1/2-z,-x,1/2+y
-1/2-z,x,1/2-y
-1/2+y,z,1/2+x
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-3/4+y,1/4-z,3/4+x
-3/4-y,1/4+z,3/4+x
-3/4+y,1/4+z,3/4-x
-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
-1/2+z,1/2+x,y
-1/2+z,1/2-x,-y
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-1/2-z,1/2+x,-y
-1/2+y,1/2+z,x
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-1/2+y,1/2-z,-x
-1/2-y,1/2-z,x
-3/4-x,3/4-y,1/4-z
-3/4+x,3/4+y,1/4-z
-3/4+x,3/4-y,1/4+z
-3/4-x,3/4+y,1/4+z
-3/4-z,3/4-x,1/4-y
-3/4-z,3/4+x,1/4+y
-3/4+z,3/4+x,1/4-y
-3/4+z,3/4-x,1/4+y
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-3/4-y,3/4+z,1/4+x
-3/4+y,3/4+z,1/4-x
-
-203
--F 2uv 2vw 3
-F d -3
-x,y,z
-1/4-x,1/4-y,z
-1/4-x,y,1/4-z
-x,1/4-y,1/4-z
-z,x,y
-z,1/4-x,1/4-y
-1/4-z,1/4-x,y
-1/4-z,x,1/4-y
-y,z,x
-1/4-y,z,1/4-x
-y,1/4-z,1/4-x
-1/4-y,1/4-z,x
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-3/4+x,-y,3/4+z
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--y,3/4+z,3/4+x
-3/4+y,3/4+z,-x
-x,1/2+y,1/2+z
-1/4-x,3/4-y,1/2+z
-1/4-x,1/2+y,3/4-z
-x,3/4-y,3/4-z
-z,1/2+x,1/2+y
-z,3/4-x,3/4-y
-1/4-z,3/4-x,1/2+y
-1/4-z,1/2+x,3/4-y
-y,1/2+z,1/2+x
-1/4-y,1/2+z,3/4-x
-y,3/4-z,3/4-x
-1/4-y,3/4-z,1/2+x
--x,1/2-y,1/2-z
-3/4+x,1/4+y,1/2-z
-3/4+x,1/2-y,1/4+z
--x,1/4+y,1/4+z
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--z,1/4+x,1/4+y
-3/4+z,1/4+x,1/2-y
-3/4+z,1/2-x,1/4+y
--y,1/2-z,1/2-x
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-1/2+x,y,1/2+z
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-3/4-x,y,3/4-z
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-1/2+z,x,1/2+y
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-1/2-y,3/4+z,1/4+x
-1/4+y,3/4+z,1/2-x
-1/2+x,1/2+y,z
-3/4-x,3/4-y,z
-3/4-x,1/2+y,1/4-z
-1/2+x,3/4-y,1/4-z
-1/2+z,1/2+x,y
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-3/4-z,3/4-x,y
-3/4-z,1/2+x,1/4-y
-1/2+y,1/2+z,x
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-1/2+y,3/4-z,1/4-x
-3/4-y,3/4-z,x
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-1/2-y,1/4+z,3/4+x
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-
-204
--I 2 2 3
-I m -3
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
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-z,-x,-y
--z,-x,y
--z,x,-y
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-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+x,1/2-y,1/2-z
-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+x,1/2-y
-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+x
-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
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-1/2-z,1/2+x,1/2+y
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-1/2-y,1/2-z,1/2-x
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-1/2-y,1/2+z,1/2+x
-1/2+y,1/2+z,1/2-x
-
-205
--P 2ac 2ab 3
-P a -3
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-1/2-x,-y,1/2+z
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-1/2+x,1/2-y,-z
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-
-206
--I 2b 2c 3
-I a -3
-x,y,z
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-
-207
-P 4 2 3
-P 4 3 2
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-
-208
-P 4n 2 3
-P 42 3 2
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-1/2-z,1/2+y,1/2+x
-1/2-z,1/2-y,1/2-x
-
-209
-F 4 2 3
-F 4 3 2
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-1/2+x,-z,-y
-1/2+z,y,x
-1/2+z,-y,-x
-1/2-z,y,-x
-1/2-z,-y,x
-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+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+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
-y,1/2+x,z
--y,1/2-x,z
-y,1/2-x,-z
--y,1/2+x,-z
-x,1/2+z,y
--x,1/2+z,-y
--x,1/2-z,y
-x,1/2-z,-y
-z,1/2+y,x
-z,1/2-y,-x
--z,1/2+y,-x
--z,1/2-y,x
-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
-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+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,x
-y,x,1/2+z
--y,-x,1/2+z
-y,-x,1/2-z
--y,x,1/2-z
-x,z,1/2+y
--x,z,1/2-y
--x,-z,1/2+y
-x,-z,1/2-y
-z,y,1/2+x
-z,-y,1/2-x
--z,y,1/2-x
--z,-y,1/2+x
-
-220
-I -4bd 2c 3
-I -4 3 d
-x,y,z
-1/2-x,-y,1/2+z
--x,1/2+y,1/2-z
-1/2+x,1/2-y,-z
-z,x,y
-1/2+z,1/2-x,-y
-1/2-z,-x,1/2+y
--z,1/2+x,1/2-y
-y,z,x
--y,1/2+z,1/2-x
-1/2+y,1/2-z,-x
-1/2-y,-z,1/2+x
-1/4+y,1/4+x,1/4+z
-1/4-y,3/4-x,3/4+z
-3/4+y,1/4-x,3/4-z
-3/4-y,3/4+x,1/4-z
-1/4+x,1/4+z,1/4+y
-3/4-x,3/4+z,1/4-y
-1/4-x,3/4-z,3/4+y
-3/4+x,1/4-z,3/4-y
-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+x
-1/2+x,1/2+y,1/2+z
--x,1/2-y,z
-1/2-x,y,-z
-x,-y,1/2-z
-1/2+z,1/2+x,1/2+y
-z,-x,1/2-y
--z,1/2-x,y
-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,3/4+x,3/4+z
-3/4-y,1/4-x,1/4+z
-1/4+y,3/4-x,1/4-z
-1/4-y,1/4+x,3/4-z
-3/4+x,3/4+z,3/4+y
-1/4-x,1/4+z,3/4-y
-3/4-x,1/4-z,1/4+y
-1/4+x,3/4-z,1/4-y
-3/4+z,3/4+y,3/4+x
-1/4+z,3/4-y,1/4-x
-1/4-z,1/4+y,3/4-x
-3/4-z,1/4-y,1/4+x
-
-221
--P 4 2 3
-P m -3 m
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
-z,x,y
-z,-x,-y
--z,-x,y
--z,x,-y
-y,z,x
--y,z,-x
-y,-z,-x
--y,-z,x
-y,x,-z
--y,-x,-z
-y,-x,z
--y,x,z
-x,z,-y
--x,z,y
--x,-z,-y
-x,-z,y
-z,y,-x
-z,-y,x
--z,y,x
--z,-y,-x
--x,-y,-z
-x,y,-z
-x,-y,z
--x,y,z
--z,-x,-y
--z,x,y
-z,x,-y
-z,-x,y
--y,-z,-x
-y,-z,x
--y,z,x
-y,z,-x
--y,-x,z
-y,x,z
--y,x,-z
-y,-x,-z
--x,-z,y
-x,-z,-y
-x,z,y
--x,z,-y
--z,-y,x
--z,y,-x
-z,-y,-x
-z,y,x
-
-222
-P 4 2 3 -1n
-P n -3 n
-x,y,z
-1/2-x,1/2-y,z
-1/2-x,y,1/2-z
-x,1/2-y,1/2-z
-z,x,y
-z,1/2-x,1/2-y
-1/2-z,1/2-x,y
-1/2-z,x,1/2-y
-y,z,x
-1/2-y,z,1/2-x
-y,1/2-z,1/2-x
-1/2-y,1/2-z,x
-y,x,1/2-z
-1/2-y,1/2-x,1/2-z
-y,1/2-x,z
-1/2-y,x,z
-x,z,1/2-y
-1/2-x,z,y
-1/2-x,1/2-z,1/2-y
-x,1/2-z,y
-z,y,1/2-x
-z,1/2-y,x
-1/2-z,y,x
-1/2-z,1/2-y,1/2-x
--x,-y,-z
-1/2+x,1/2+y,-z
-1/2+x,-y,1/2+z
--x,1/2+y,1/2+z
--z,-x,-y
--z,1/2+x,1/2+y
-1/2+z,1/2+x,-y
-1/2+z,-x,1/2+y
--y,-z,-x
-1/2+y,-z,1/2+x
--y,1/2+z,1/2+x
-1/2+y,1/2+z,-x
--y,-x,1/2+z
-1/2+y,1/2+x,1/2+z
--y,1/2+x,-z
-1/2+y,-x,-z
--x,-z,1/2+y
-1/2+x,-z,-y
-1/2+x,1/2+z,1/2+y
--x,1/2+z,-y
--z,-y,1/2+x
--z,1/2+y,-x
-1/2+z,-y,-x
-1/2+z,1/2+y,1/2+x
-
-222
--P 4a 2bc 3
-P n -3 n
-x,y,z
-1/2-x,1/2-y,z
-1/2-x,y,1/2-z
-x,1/2-y,1/2-z
-z,x,y
-z,1/2-x,1/2-y
-1/2-z,1/2-x,y
-1/2-z,x,1/2-y
-y,z,x
-1/2-y,z,1/2-x
-y,1/2-z,1/2-x
-1/2-y,1/2-z,x
-y,x,1/2-z
-1/2-y,1/2-x,1/2-z
-y,1/2-x,z
-1/2-y,x,z
-x,z,1/2-y
-1/2-x,z,y
-1/2-x,1/2-z,1/2-y
-x,1/2-z,y
-z,y,1/2-x
-z,1/2-y,x
-1/2-z,y,x
-1/2-z,1/2-y,1/2-x
--x,-y,-z
-1/2+x,1/2+y,-z
-1/2+x,-y,1/2+z
--x,1/2+y,1/2+z
--z,-x,-y
--z,1/2+x,1/2+y
-1/2+z,1/2+x,-y
-1/2+z,-x,1/2+y
--y,-z,-x
-1/2+y,-z,1/2+x
--y,1/2+z,1/2+x
-1/2+y,1/2+z,-x
--y,-x,1/2+z
-1/2+y,1/2+x,1/2+z
--y,1/2+x,-z
-1/2+y,-x,-z
--x,-z,1/2+y
-1/2+x,-z,-y
-1/2+x,1/2+z,1/2+y
--x,1/2+z,-y
--z,-y,1/2+x
--z,1/2+y,-x
-1/2+z,-y,-x
-1/2+z,1/2+y,1/2+x
-
-223
--P 4n 2 3
-P m -3 n
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
-z,x,y
-z,-x,-y
--z,-x,y
--z,x,-y
-y,z,x
--y,z,-x
-y,-z,-x
--y,-z,x
-1/2+y,1/2+x,1/2-z
-1/2-y,1/2-x,1/2-z
-1/2+y,1/2-x,1/2+z
-1/2-y,1/2+x,1/2+z
-1/2+x,1/2+z,1/2-y
-1/2-x,1/2+z,1/2+y
-1/2-x,1/2-z,1/2-y
-1/2+x,1/2-z,1/2+y
-1/2+z,1/2+y,1/2-x
-1/2+z,1/2-y,1/2+x
-1/2-z,1/2+y,1/2+x
-1/2-z,1/2-y,1/2-x
--x,-y,-z
-x,y,-z
-x,-y,z
--x,y,z
--z,-x,-y
--z,x,y
-z,x,-y
-z,-x,y
--y,-z,-x
-y,-z,x
--y,z,x
-y,z,-x
-1/2-y,1/2-x,1/2+z
-1/2+y,1/2+x,1/2+z
-1/2-y,1/2+x,1/2-z
-1/2+y,1/2-x,1/2-z
-1/2-x,1/2-z,1/2+y
-1/2+x,1/2-z,1/2-y
-1/2+x,1/2+z,1/2+y
-1/2-x,1/2+z,1/2-y
-1/2-z,1/2-y,1/2+x
-1/2-z,1/2+y,1/2-x
-1/2+z,1/2-y,1/2-x
-1/2+z,1/2+y,1/2+x
-
-224
-P 4n 2 3 -1n
-P n -3 m
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
-z,x,y
-z,-x,-y
--z,-x,y
--z,x,-y
-y,z,x
--y,z,-x
-y,-z,-x
--y,-z,x
-1/2+y,1/2+x,1/2-z
-1/2-y,1/2-x,1/2-z
-1/2+y,1/2-x,1/2+z
-1/2-y,1/2+x,1/2+z
-1/2+x,1/2+z,1/2-y
-1/2-x,1/2+z,1/2+y
-1/2-x,1/2-z,1/2-y
-1/2+x,1/2-z,1/2+y
-1/2+z,1/2+y,1/2-x
-1/2+z,1/2-y,1/2+x
-1/2-z,1/2+y,1/2+x
-1/2-z,1/2-y,1/2-x
-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-x,1/2+y,1/2+z
-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-x,1/2+y
-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-x
--y,-x,z
-y,x,z
--y,x,-z
-y,-x,-z
--x,-z,y
-x,-z,-y
-x,z,y
--x,z,-y
--z,-y,x
--z,y,-x
-z,-y,-x
-z,y,x
-
-224
--P 4bc 2bc 3
-P n -3 m
-x,y,z
-1/2-x,1/2-y,z
-1/2-x,y,1/2-z
-x,1/2-y,1/2-z
-z,x,y
-z,1/2-x,1/2-y
-1/2-z,1/2-x,y
-1/2-z,x,1/2-y
-y,z,x
-1/2-y,z,1/2-x
-y,1/2-z,1/2-x
-1/2-y,1/2-z,x
-1/2+y,1/2+x,-z
--y,-x,-z
-1/2+y,-x,1/2+z
--y,1/2+x,1/2+z
-1/2+x,1/2+z,-y
--x,1/2+z,1/2+y
--x,-z,-y
-1/2+x,-z,1/2+y
-1/2+z,1/2+y,-x
-1/2+z,-y,1/2+x
--z,1/2+y,1/2+x
--z,-y,-x
--x,-y,-z
-1/2+x,1/2+y,-z
-1/2+x,-y,1/2+z
--x,1/2+y,1/2+z
--z,-x,-y
--z,1/2+x,1/2+y
-1/2+z,1/2+x,-y
-1/2+z,-x,1/2+y
--y,-z,-x
-1/2+y,-z,1/2+x
--y,1/2+z,1/2+x
-1/2+y,1/2+z,-x
-1/2-y,1/2-x,z
-y,x,z
-1/2-y,x,1/2-z
-y,1/2-x,1/2-z
-1/2-x,1/2-z,y
-x,1/2-z,1/2-y
-x,z,y
-1/2-x,z,1/2-y
-1/2-z,1/2-y,x
-1/2-z,y,1/2-x
-z,1/2-y,1/2-x
-z,y,x
-
-225
--F 4 2 3
-F m -3 m
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
-z,x,y
-z,-x,-y
--z,-x,y
--z,x,-y
-y,z,x
--y,z,-x
-y,-z,-x
--y,-z,x
-y,x,-z
--y,-x,-z
-y,-x,z
--y,x,z
-x,z,-y
--x,z,y
--x,-z,-y
-x,-z,y
-z,y,-x
-z,-y,x
--z,y,x
--z,-y,-x
--x,-y,-z
-x,y,-z
-x,-y,z
--x,y,z
--z,-x,-y
--z,x,y
-z,x,-y
-z,-x,y
--y,-z,-x
-y,-z,x
--y,z,x
-y,z,-x
--y,-x,z
-y,x,z
--y,x,-z
-y,-x,-z
--x,-z,y
-x,-z,-y
-x,z,y
--x,z,-y
--z,-y,x
--z,y,-x
-z,-y,-x
-z,y,x
-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
-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
-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+x,1/2-z
--y,1/2-x,1/2-z
-y,1/2-x,1/2+z
--y,1/2+x,1/2+z
-x,1/2+z,1/2-y
--x,1/2+z,1/2+y
--x,1/2-z,1/2-y
-x,1/2-z,1/2+y
-z,1/2+y,1/2-x
-z,1/2-y,1/2+x
--z,1/2+y,1/2+x
--z,1/2-y,1/2-x
--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
--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
--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-x,1/2+z
-y,1/2+x,1/2+z
--y,1/2+x,1/2-z
-y,1/2-x,1/2-z
--x,1/2-z,1/2+y
-x,1/2-z,1/2-y
-x,1/2+z,1/2+y
--x,1/2+z,1/2-y
--z,1/2-y,1/2+x
--z,1/2+y,1/2-x
-z,1/2-y,1/2-x
-z,1/2+y,1/2+x
-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+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+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,x,1/2-z
-1/2-y,-x,1/2-z
-1/2+y,-x,1/2+z
-1/2-y,x,1/2+z
-1/2+x,z,1/2-y
-1/2-x,z,1/2+y
-1/2-x,-z,1/2-y
-1/2+x,-z,1/2+y
-1/2+z,y,1/2-x
-1/2+z,-y,1/2+x
-1/2-z,y,1/2+x
-1/2-z,-y,1/2-x
-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-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-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,-x,1/2+z
-1/2+y,x,1/2+z
-1/2-y,x,1/2-z
-1/2+y,-x,1/2-z
-1/2-x,-z,1/2+y
-1/2+x,-z,1/2-y
-1/2+x,z,1/2+y
-1/2-x,z,1/2-y
-1/2-z,-y,1/2+x
-1/2-z,y,1/2-x
-1/2+z,-y,1/2-x
-1/2+z,y,1/2+x
-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
-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+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,x
-1/2+y,1/2+x,-z
-1/2-y,1/2-x,-z
-1/2+y,1/2-x,z
-1/2-y,1/2+x,z
-1/2+x,1/2+z,-y
-1/2-x,1/2+z,y
-1/2-x,1/2-z,-y
-1/2+x,1/2-z,y
-1/2+z,1/2+y,-x
-1/2+z,1/2-y,x
-1/2-z,1/2+y,x
-1/2-z,1/2-y,-x
-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
-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-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,-x
-1/2-y,1/2-x,z
-1/2+y,1/2+x,z
-1/2-y,1/2+x,-z
-1/2+y,1/2-x,-z
-1/2-x,1/2-z,y
-1/2+x,1/2-z,-y
-1/2+x,1/2+z,y
-1/2-x,1/2+z,-y
-1/2-z,1/2-y,x
-1/2-z,1/2+y,-x
-1/2+z,1/2-y,-x
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-226
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-F m -3 c
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-227
-F 4d 2 3 -1d
-F d -3 m
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-227
--F 4vw 2vw 3
-F d -3 m
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-
-228
-F 4d 2 3 -1cd
-F d -3 c
-x,y,z
--x,1/2-y,1/2+z
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-y,x,1/2+z
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-
-228
--F 4cvw 2vw 3
-F d -3 c
-x,y,z
-1/4-x,3/4-y,1/2+z
-3/4-x,1/2+y,1/4-z
-1/2+x,1/4-y,3/4-z
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-3/4+x,1/4+z,-y
--x,3/4+z,1/4+y
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-1/4+z,-y,3/4+x
--z,3/4+y,1/4+x
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--x,-y,-z
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-1/4+x,1/2-y,3/4+z
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--z,-x,-y
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--y,1/4+z,1/4+x
-1/4+y,3/4+z,1/2-x
-3/4-y,1/4-x,z
-y,x,1/2+z
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-z,y,1/2+x
-
-229
--I 4 2 3
-I m -3 m
-x,y,z
--y,x,z
--x,-y,z
-y,-x,z
-x,-y,-z
-y,x,-z
--x,y,-z
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-y,-z,x
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-y,z,-x
--z,y,-x
-z,-y,-x
-x+1/2,y+1/2,z+1/2
--y+1/2,x+1/2,z+1/2
--x+1/2,-y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
--x+1/2,y+1/2,-z+1/2
--y+1/2,-x+1/2,-z+1/2
-z+1/2,x+1/2,y+1/2
--x+1/2,z+1/2,y+1/2
--z+1/2,-x+1/2,y+1/2
-x+1/2,-z+1/2,y+1/2
-z+1/2,-x+1/2,-y+1/2
-x+1/2,z+1/2,-y+1/2
--z+1/2,x+1/2,-y+1/2
--x+1/2,-z+1/2,-y+1/2
-y+1/2,z+1/2,x+1/2
-y+1/2,-z+1/2,-x+1/2
-z+1/2,y+1/2,-x+1/2
--y+1/2,z+1/2,-x+1/2
--z+1/2,-y+1/2,-x+1/2
--y+1/2,-z+1/2,x+1/2
-z+1/2,-y+1/2,x+1/2
--z+1/2,y+1/2,x+1/2
--x+1/2,-y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
--y+1/2,x+1/2,-z+1/2
--x+1/2,y+1/2,z+1/2
--y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
--z+1/2,-x+1/2,-y+1/2
-x+1/2,-z+1/2,-y+1/2
-z+1/2,x+1/2,-y+1/2
--x+1/2,z+1/2,-y+1/2
--z+1/2,x+1/2,y+1/2
--x+1/2,-z+1/2,y+1/2
-z+1/2,-x+1/2,y+1/2
-x+1/2,z+1/2,y+1/2
--y+1/2,-z+1/2,-x+1/2
--y+1/2,z+1/2,x+1/2
--z+1/2,-y+1/2,x+1/2
-y+1/2,-z+1/2,x+1/2
-z+1/2,y+1/2,x+1/2
-y+1/2,z+1/2,-x+1/2
--z+1/2,y+1/2,-x+1/2
-z+1/2,-y+1/2,-x+1/2
-
-230
--I 4bd 2c 3
-I a -3 d
-x,y,z
-1/2+x,1/2+y,1/2+z
-z,1/2-x,1/2+y
-1/2+z,-x,y
--y,1/2+z,1/2-x
-1/2-y,z,-x
-x,1/2-y,1/2+z
-1/2+x,-y,z
--z,1/2+x,1/2-y
-1/2-z,x,-y
-y,1/2-z,1/2+x
-1/2+y,-z,x
--x,1/2+y,1/2-z
-1/2-x,y,-z
-3/4+x,1/4-z,3/4-y
-1/4+x,3/4-z,1/4-y
-3/4-z,1/4+y,3/4+x
-1/4-z,3/4+y,1/4+x
-3/4+y,1/4-x,3/4-z
-1/4+y,3/4-x,1/4-z
-3/4-x,1/4+z,3/4+y
-1/4-x,3/4+z,1/4+y
-3/4+z,1/4-y,3/4-x
-1/4+z,3/4-y,1/4-x
-3/4-y,1/4+x,3/4+z
-1/4-y,3/4+x,1/4+z
-1/4+x,1/4+z,1/4+y
-3/4+x,3/4+z,3/4+y
-1/4-z,1/4-y,1/4-x
-3/4-z,3/4-y,3/4-x
-1/4+y,1/4+x,1/4+z
-3/4+y,3/4+x,3/4+z
-1/4-x,1/4-z,1/4-y
-3/4-x,3/4-z,3/4-y
-1/4+z,1/4+y,1/4+x
-3/4+z,3/4+y,3/4+x
-1/4-y,1/4-x,1/4-z
-3/4-y,3/4-x,3/4-z
-1/2+z,x,1/2-y
-z,1/2+x,-y
-1/2-y,-z,1/2+x
--y,1/2-z,x
-1/2+x,y,1/2-z
-x,1/2+y,-z
-1/2-z,-x,1/2+y
--z,1/2-x,y
-1/2+y,z,1/2-x
-y,1/2+z,-x
-1/2-x,-y,1/2+z
--x,1/2-y,z
-1/2-z,1/2+x,y
--z,x,1/2+y
-1/2+y,1/2-z,-x
-y,-z,1/2-x
-1/2-x,1/2+y,z
--x,y,1/2+z
-1/2+z,1/2-x,-y
-z,-x,1/2-y
-1/2-y,1/2+z,x
--y,z,1/2+x
-1/2+x,1/2-y,-z
-x,-y,1/2-z
-3/4-x,3/4+z,1/4-y
-1/4-x,1/4+z,3/4-y
-3/4+z,3/4-y,1/4+x
-1/4+z,1/4-y,3/4+x
-3/4-y,3/4+x,1/4-z
-1/4-y,1/4+x,3/4-z
-3/4+x,3/4-z,1/4+y
-1/4+x,1/4-z,3/4+y
-3/4-z,3/4+y,1/4-x
-1/4-z,1/4+y,3/4-x
-3/4+y,3/4-x,1/4+z
-1/4+y,1/4-x,3/4+z
-1/4-x,3/4-z,3/4+y
-3/4-x,1/4-z,1/4+y
-1/4+z,3/4+y,3/4-x
-3/4+z,1/4+y,1/4-x
-1/4-y,3/4-x,3/4+z
-3/4-y,1/4-x,1/4+z
-1/4+x,3/4+z,3/4-y
-3/4+x,1/4+z,1/4-y
-1/4-z,3/4-y,3/4+x
-3/4-z,1/4-y,1/4+x
-1/4+y,3/4+x,3/4-z
-3/4+y,1/4+x,1/4-z
--z,-x,-y
-1/2-z,1/2-x,1/2-y
-y,z,x
-1/2+y,1/2+z,1/2+x
--x,-y,-z
-1/2-x,1/2-y,1/2-z
-z,x,y
-1/2+z,1/2+x,1/2+y
--y,-z,-x
-1/2-y,1/2-z,1/2-x
-
--- a/CADDSuite-1.6/data/OpenBabel/space-groups.xsl	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,29 +0,0 @@
-<xsl:stylesheet version = '1.0'
-     xmlns:xsl='http://www.w3.org/1999/XSL/Transform'>
-<xsl:output method="text"/>
-
-<xsl:template match="/">
-     <xsl:apply-templates select="//group"/>
-</xsl:template>
-
-<xsl:template match="group">
-     <xsl:value-of select="@id"/>
-     <xsl:text>&#10;</xsl:text>
-     <xsl:value-of select="@Hall"/>
-     <xsl:text>&#10;</xsl:text>
-     <xsl:if test="@HMs">
-          <xsl:value-of select="@HMs"/>
-          <xsl:text>,</xsl:text>
-     </xsl:if>
-     <xsl:value-of select="@HM"/>
-     <xsl:text>&#10;</xsl:text>
-     <xsl:apply-templates select="transform"/>
-     <xsl:text>&#10;</xsl:text>
-</xsl:template>
-
-<xsl:template match="transform">
-     <xsl:value-of select="."/>
-     <xsl:text>&#10;</xsl:text>
-</xsl:template>
-
-</xsl:stylesheet>
--- a/CADDSuite-1.6/data/OpenBabel/superatom.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,114 +0,0 @@
-# Translations of superatom labels to SMILES.
-# First atom of SMILES string should be the one connected to the rest of
-# the molecule.
-# Empty lines and lines starting with # are ignored.
-# Originally from http://cactus.nci.nih.gov/osra/
-# The left-aligned form is the one recognized in MDL alias lines;
-# the right-aligned form may be used in 2D depiction.
-# The whole list is used to look up alias names;
-# only the part up to a line starting with ## is used to generate aliases.
-# and here the largest fragments should be first;
-#left    right    SMILES		color
-CO2Et    EtO2C    C(=O)OCC
-COOEt    EtOOC    C(=O)OCC
-OiBu     iBuO     OCC(C)C
-tBu      tBu      C(C)(C)C
-nBu      nBu      CCCC
-iPr      iPr      C(C)C
-nPr      nPr      CCC
-Et       Et       CC
-NCF3     F3CN     NC(F)(F)F
-CF3      F3C      C(F)(F)F
-CCl3	 Cl3C     C(Cl)(Cl)Cl
-CN       NC       C#N
-NC       CN       [N+]#[C-]
-N(OH)CH3 CH3(OH)N N(O)C
-NO2      O2N      N(=O)=O
-NO       ON       N=O
-SO3H     HO3S     S(=O)(=O)O
-COOH     HOOC     C(=O)O		blue
-OEt      EtO      OCC
-OAc      AcO      OC(=O)C
-NHAc     AcNH     NC(=O)C
-Ac       Ac       C(=O)C
-CHO      OHC      C=O
-NMe      MeN      NC
-SMe      MeS      SC
-OMe      MeO      OC
-COO-     -OOC     C(=O)[O-]
-## Only entries above this line are used to *generate* aliases.
-Ph       Ph       c1ccccc1
-OR       RO       O*
-OBz      BzO      OCc1ccccc1
-THPO     THPO     O[C@@H]1OCCCC1
-NOH      HON      NO
-CO2Me    MeO2C    C(=O)OC
-COOMe    MeOOC    C(=O)OC
-SO2Me    MeO2S    S(=O)(=O)C
-NMe2     Me2N     N(C)C
-CO2R     RO2C     C(=O)O*
-COOR     ROOC     C(=O)O*
-NHZ      ZNH      NC(=O)OCC1=CC=CC=C1
-CH2OH    HOCH2    CO
-CH2NH2   H2NCH2   CN
-Me       Me       C
-OBn      BnO      OCC1=CC=CC=C1
-NHAm     AmNH     NCCCCC
-OAm      AmO      OCCCCC
-CO2Am    AmO2C    C(=O)OCCCCC
-COOAm    AmOOC    C(=O)OCCCCC
-SAm      AmS      SCCCCC
-NHBn     BnNH     NCC1=CC=CC=C1
-CO2Bn    BnO2C    C(=O)OCC1=CC=CC=C1
-SnBu3    Bu3Sn    [Sn](CCCC)(CCCC)CCCC
-NHBu     BuNH     NCCCC
-OBu      BuO      OCCCC
-CO2Bu    BuO2C    C(=O)OCCCC
-COOBu    BuOOC    C(=O)OCCCC
-SBu      BuS      SCCCC
-CBr3	 Br3C     C(Br)(Br)Br
-NHCbz    CbzNH    NC(=O)OCC1=CC=CC=C1
-SO2Cl    ClSO2    S(Cl)(=O)=O
-COBr     BrCO     C(=O)Br
-COBu     BuCO     C(=O)CCCC
-COCF3    F3CCO    C(=O)C(F)(F)F
-COCl     ClCO     C(=O)Cl
-COCO     COCO     C(=O)C=O
-COEt     EtCO     C(=O)CC
-COF      FCO      C(=O)F
-COMe     MeCO     C(=O)C
-CONEt2   Et2NCO   C(=O)(CC)NCC
-CONH2    H2NCO    C(=O)N
-CONHEt   EtHNCO   C(=O)NCC
-CONHMe   MeHNCO   C(=O)NC
-CONMe2   Me2NCO   C(=O)(C)NC
-COSH     HSOC     C(=O)S
-NEt2     Et2N     N(CC)CC
-NEt3     Et3N     N(CC)(CC)CC
-NHEt     EtNH     NCC
-SO2NH2   H2NSO2   S(=O)(N)=O
-NHOH     HONH     ON
-NMe2     Me2N     N(C)C
-OMs      MsO      CS(O)(=O)=O
-OCN      NCO      N=C=O
-SCN      NCS      N=C=S
-NHAm     AmHN     NCCCCC
-NHBn     BuHN     NCC1=CC=CC=C1
-NHBu     BuHN     NCCCC
-NHEt     EtHB     NCC
-NHOH     HOHN     NO
-NHPr     PrHN     NCCC
-NO       ON       N=O
-POEt2    EtO2P    P(OCC)OCC
-POEt3    EtO3P    P(OCC)(OCC)OCC
-POOEt2   Et2OOP   P(=O)(OCC)OCC
-PrNH     HNPr     CCCN
-SEt      CCS      SCC
-#Aliases from samples provided with InChI
-CH       HC       [CH]
-CH-      HC-      [CH-]
-D        D        [2H]
-ND2      D2N      [N]([2H])[2H]
-DS       SD       [S][2H]
-CH3      H3C      C
-C2H5     C2H5     CC
\ No newline at end of file
--- a/CADDSuite-1.6/data/OpenBabel/svgformat.script	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,50 +0,0 @@
-<script type="text/ecmascript">
-  <![CDATA[
-    addEventListener('DOMMouseScroll', wheel, false);
-    onmousewheel = wheel;
-    var svgEl = document.getElementById("topsvg");
-    var startx=0;
-    var starty=0;
-    function wheel(evt){
-      evt = evt ? evt : window.event;
-      var normal = evt.detail ? evt.detail * -1 : evt.wheelDelta / 40;
-      var vb = new Array(4);
-      var vbtext = svgEl.getAttributeNS(null,"viewBox");
-      vb = vbtext.split(" ");
-      var zoom = (normal<0)? 1.41 : 0.71;
-      //var dwidth = parseFloat(Math.max(vb[2],vb[3])) * (1-zoom);
-      vb[0] = parseFloat(vb[0]) + parseFloat(vb[2])*(1-zoom) * evt.clientX/innerWidth;
-      vb[1] = parseFloat(vb[1]) + parseFloat(vb[3])*(1-zoom) * evt.clientY/innerHeight;
-      vb[2] = parseFloat(vb[2]) * zoom;
-      vb[3] = parseFloat(vb[3]) * zoom;
-      svgEl.setAttributeNS(null, "viewBox", vb.join(" "));
-      if (evt.preventDefault)
-        evt.preventDefault(); // Don't scroll the page when zooming
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-    onmousedown = function(evt) {
-      startx = evt.clientX;
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-    onmousemove=function(evt) {
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-        svgEl.setAttributeNS(null, "viewBox", vb.join(" "));
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-    }
-    onmouseup=function() {
-      startx=0;
-      starty=0;
-    }
-    ondblclick=function() {
-      location.reload();
-    }
-  ]]>
-</script>
--- a/CADDSuite-1.6/data/OpenBabel/templates.sdf	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,27 +0,0 @@
-
-  ACD/Labs10200816283D
-
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-   11.7466   -9.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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-  2  3  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3  4  1  0  0  0  0
-  4 10  1  0  0  0  0
-  4  5  1  0  0  0  0
-  5  6  1  0  0  0  0
-  6  7  2  0  0  0  0
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-M  END
--- a/CADDSuite-1.6/data/OpenBabel/torlib.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,479 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_TORLIB_H
-#define OB_TORLIB_H
-
-namespace OpenBabel
-{
-static const char TorsionDefaults[] = {
- 0x53,0x50,0x33,0x2D,0x53,0x50,0x33,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,
- 0x30,0x2E,0x30,0x20,0x31,0x38,0x30,0x2E,0x30,0x0A,0x53,0x50,0x32,0x2D,0x53,
- 0x50,0x32,0x20,0x30,0x2E,0x30,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x2D,0x33,
- 0x30,0x2E,0x30,0x20,0x33,0x30,0x2E,0x30,0x20,0x31,0x35,0x30,0x2E,0x30,0x20,
- 0x2D,0x31,0x35,0x30,0x2E,0x30,0x0A,0x53,0x50,0x33,0x2D,0x53,0x50,0x32,0x20,
- 0x30,0x2E,0x30,0x20,0x33,0x30,0x2E,0x30,0x20,0x2D,0x33,0x30,0x2E,0x30,0x20,
- 0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,0x20,0x31,0x32,0x30,0x2E,
- 0x30,0x20,0x2D,0x31,0x32,0x30,0x2E,0x30,0x20,0x2D,0x31,0x35,0x30,0x2E,0x30,
- 0x20,0x31,0x35,0x30,0x2E,0x30,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x2D,0x39,
- 0x30,0x2E,0x30,0x20,0x39,0x30,0x2E,0x30,0x0A,0x4F,0x40,0x5B,0x43,0x44,0x33,
- 0x5D,0x4F,0x5B,0x43,0x44,0x33,0x5D,0x28,0x5B,0x23,0x31,0x5D,0x29,0x40,0x43,
- 0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x35,0x20,0x30,0x2E,0x30,0x20,0x33,0x30,
- 0x2E,0x30,0x20,0x2D,0x33,0x30,0x2E,0x30,0x20,0x31,0x38,0x30,0x2E,0x30,0x0A,
- 0x4F,0x40,0x5B,0x43,0x44,0x33,0x5D,0x28,0x5B,0x23,0x31,0x5D,0x29,0x4F,0x5B,
- 0x43,0x44,0x33,0x5D,0x28,0x5B,0x23,0x31,0x5D,0x29,0x40,0x43,0x20,0x33,0x20,
- 0x32,0x20,0x34,0x20,0x35,0x20,0x30,0x2E,0x30,0x20,0x33,0x30,0x2E,0x30,0x20,
- 0x2D,0x33,0x30,0x2E,0x30,0x20,0x31,0x38,0x30,0x2E,0x30,0x0A,0x5B,0x4F,0x44,
- 0x31,0x5D,0x7E,0x43,0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x5B,0x43,0x58,
- 0x34,0x5D,0x28,0x2A,0x29,0x2A,0x20,0x31,0x20,0x32,0x20,0x34,0x20,0x35,0x20,
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- 0x20,0x34,0x20,0x39,0x30,0x2E,0x30,0x20,0x2D,0x39,0x30,0x2E,0x30,0x20,0x31,
- 0x38,0x30,0x2E,0x30,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,
- 0x0A,0x5B,0x4E,0x44,0x33,0x5D,0x43,0x28,0x3D,0x4F,0x29,0x5B,0x6E,0x44,0x33,
- 0x5D,0x2A,0x20,0x31,0x20,0x32,0x20,0x34,0x20,0x35,0x20,0x39,0x30,0x2E,0x30,
- 0x20,0x2D,0x39,0x30,0x2E,0x30,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,
- 0x2E,0x30,0x20,0x31,0x32,0x30,0x2E,0x30,0x20,0x2D,0x31,0x32,0x30,0x2E,0x30,
- 0x0A,0x5B,0x43,0x44,0x32,0x5D,0x4F,0x43,0x28,0x3D,0x4F,0x29,0x5B,0x43,0x44,
- 0x32,0x5D,0x5B,0x43,0x44,0x33,0x5D,0x20,0x34,0x20,0x33,0x20,0x35,0x20,0x36,
- 0x20,0x30,0x2E,0x30,0x20,0x31,0x35,0x30,0x2E,0x30,0x20,0x2D,0x31,0x35,0x30,
- 0x2E,0x30,0x0A,0x43,0x28,0x5B,0x43,0x44,0x31,0x5D,0x29,0x28,0x5B,0x43,0x44,
- 0x31,0x5D,0x29,0x28,0x5B,0x43,0x44,0x31,0x5D,0x29,0x63,0x5B,0x61,0x5D,0x20,
- 0x32,0x20,0x31,0x20,0x35,0x20,0x36,0x20,0x39,0x30,0x2E,0x30,0x20,0x33,0x30,
- 0x2E,0x30,0x0A,0x2A,0x2A,0x43,0x28,0x5B,0x43,0x44,0x31,0x5D,0x29,0x28,0x5B,
- 0x43,0x44,0x31,0x5D,0x29,0x5B,0x43,0x44,0x31,0x5D,0x20,0x31,0x20,0x32,0x20,
- 0x33,0x20,0x34,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x31,0x35,0x30,0x2E,0x30,
- 0x0A,0x5B,0x43,0x44,0x31,0x5D,0x43,0x28,0x5B,0x43,0x44,0x31,0x5D,0x29,0x28,
- 0x5B,0x23,0x31,0x5D,0x29,0x5B,0x43,0x44,0x32,0x5D,0x2A,0x20,0x34,0x20,0x32,
- 0x20,0x35,0x20,0x36,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,
- 0x0A,0x2A,0x5B,0x43,0x44,0x32,0x58,0x34,0x5D,0x5B,0x43,0x44,0x33,0x58,0x34,
- 0x5D,0x28,0x5B,0x23,0x31,0x5D,0x29,0x5B,0x43,0x44,0x33,0x5D,0x20,0x31,0x20,
- 0x32,0x20,0x33,0x20,0x34,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x36,0x30,0x2E,
- 0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,0x20,0x34,0x30,0x2E,0x30,0x20,0x2D,0x34,
- 0x30,0x2E,0x30,0x0A,0x63,0x5B,0x43,0x44,0x32,0x5E,0x33,0x5D,0x5B,0x43,0x44,
- 0x33,0x5E,0x33,0x5D,0x5B,0x23,0x31,0x5D,0x20,0x31,0x20,0x32,0x20,0x33,0x20,
- 0x34,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,
- 0x30,0x2E,0x30,0x0A,0x5B,0x43,0x44,0x32,0x5E,0x33,0x5D,0x5B,0x43,0x44,0x32,
- 0x5E,0x33,0x5D,0x5B,0x43,0x44,0x33,0x5E,0x33,0x5D,0x5B,0x23,0x31,0x5D,0x20,
- 0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,
- 0x30,0x2E,0x30,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x33,0x30,0x2E,0x30,0x20,
- 0x2D,0x33,0x30,0x2E,0x30,0x20,0x30,0x2E,0x30,0x20,0x31,0x36,0x30,0x2E,0x30,
- 0x20,0x2D,0x31,0x36,0x30,0x2E,0x30,0x20,0x31,0x32,0x30,0x2E,0x30,0x20,0x2D,
- 0x31,0x32,0x30,0x2E,0x30,0x0A,0x5B,0x2A,0x44,0x32,0x5D,0x5B,0x43,0x44,0x32,
- 0x5D,0x5B,0x43,0x52,0x48,0x5D,0x28,0x5B,0x2A,0x52,0x5D,0x29,0x5B,0x2A,0x52,
- 0x5D,0x20,0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x33,0x30,0x2E,0x30,0x20,
- 0x2D,0x33,0x30,0x2E,0x30,0x20,0x31,0x32,0x30,0x2E,0x30,0x20,0x2D,0x31,0x32,
- 0x30,0x2E,0x30,0x20,0x31,0x35,0x30,0x2E,0x30,0x20,0x2D,0x31,0x35,0x30,0x2E,
- 0x30,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,0x20,0x31,0x38,
- 0x30,0x2E,0x30,0x20,0x30,0x2E,0x30,0x0A,0x5B,0x2A,0x44,0x32,0x5D,0x5B,0x43,
- 0x44,0x32,0x5D,0x5B,0x43,0x58,0x34,0x44,0x33,0x5D,0x5B,0x2A,0x44,0x32,0x5D,
- 0x20,0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x33,0x30,0x2E,0x30,0x20,0x2D,
- 0x33,0x30,0x2E,0x30,0x20,0x31,0x32,0x30,0x2E,0x30,0x20,0x2D,0x31,0x32,0x30,
- 0x2E,0x30,0x20,0x31,0x35,0x30,0x2E,0x30,0x20,0x2D,0x31,0x35,0x30,0x2E,0x30,
- 0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,0x20,0x31,0x38,0x30,
- 0x2E,0x30,0x0A,0x2A,0x5B,0x43,0x48,0x44,0x33,0x5D,0x5B,0x43,0x48,0x32,0x44,
- 0x32,0x5D,0x2A,0x20,0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x31,0x35,0x30,
- 0x2E,0x30,0x20,0x2D,0x31,0x35,0x30,0x2E,0x30,0x20,0x36,0x30,0x2E,0x30,0x20,
- 0x2D,0x36,0x30,0x2E,0x30,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x2D,0x39,0x30,
- 0x2E,0x30,0x20,0x39,0x30,0x2E,0x30,0x20,0x30,0x2E,0x30,0x20,0x33,0x30,0x2E,
- 0x30,0x20,0x2D,0x33,0x30,0x2E,0x30,0x0A,0x5B,0x43,0x44,0x31,0x5D,0x43,0x28,
- 0x5B,0x43,0x44,0x31,0x5D,0x29,0x5B,0x43,0x44,0x32,0x5D,0x2A,0x20,0x31,0x20,
- 0x32,0x20,0x34,0x20,0x35,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,
- 0x30,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x38,0x30,0x2E,0x30,0x20,0x2D,0x38,
- 0x30,0x2E,0x30,0x20,0x33,0x30,0x2E,0x30,0x20,0x2D,0x33,0x30,0x2E,0x30,0x0A,
- 0x5B,0x43,0x44,0x33,0x5D,0x5B,0x4F,0x44,0x32,0x5D,0x5B,0x43,0x44,0x32,0x5D,
- 0x5B,0x4F,0x44,0x32,0x5D,0x20,0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x36,
- 0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,0x20,0x31,0x38,0x30,0x2E,0x30,
- 0x20,0x31,0x30,0x30,0x2E,0x30,0x20,0x2D,0x31,0x30,0x30,0x2E,0x30,0x0A,0x5B,
- 0x43,0x44,0x31,0x5D,0x5B,0x43,0x44,0x32,0x5D,0x5B,0x43,0x44,0x32,0x5D,0x5B,
- 0x2A,0x44,0x32,0x5D,0x5B,0x2A,0x44,0x32,0x5D,0x5B,0x2A,0x44,0x32,0x5D,0x20,
- 0x32,0x20,0x33,0x20,0x34,0x20,0x35,0x20,0x31,0x38,0x30,0x2E,0x30,0x0A,0x5B,
- 0x43,0x44,0x31,0x5D,0x5B,0x43,0x44,0x32,0x5D,0x5B,0x43,0x44,0x32,0x5D,0x5B,
- 0x2A,0x44,0x32,0x5D,0x5B,0x2A,0x44,0x32,0x5D,0x5B,0x2A,0x44,0x32,0x5D,0x20,
- 0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x31,0x38,0x30,0x2E,0x30,0x0A,0x5B,
- 0x2A,0x44,0x32,0x5E,0x33,0x5D,0x5B,0x2A,0x44,0x32,0x5E,0x33,0x5D,0x5B,0x2A,
- 0x44,0x32,0x5E,0x33,0x5D,0x5B,0x2A,0x44,0x32,0x5E,0x33,0x5D,0x5B,0x2A,0x44,
- 0x32,0x5E,0x33,0x5D,0x5B,0x2A,0x44,0x32,0x5E,0x33,0x5D,0x20,0x32,0x20,0x33,
- 0x20,0x34,0x20,0x35,0x20,0x31,0x38,0x30,0x2E,0x30,0x0A,0x5B,0x61,0x44,0x33,
- 0x5D,0x63,0x4E,0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x7E,0x5B,0x4F,0x44,
- 0x31,0x5D,0x20,0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x30,0x2E,0x30,0x20,
- 0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,0x0A,0x5B,0x61,0x5D,0x63,
- 0x4E,0x28,0x7E,0x5B,0x4F,0x44,0x31,0x5D,0x29,0x7E,0x5B,0x4F,0x44,0x31,0x5D,
- 0x20,0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,0x30,0x2E,0x30,0x0A,0x2A,0x2A,
- 0x43,0x28,0x46,0x29,0x28,0x46,0x29,0x46,0x20,0x31,0x20,0x32,0x20,0x33,0x20,
- 0x34,0x20,0x30,0x2E,0x30,0x0A,0x5B,0x61,0x5D,0x63,0x43,0x28,0x43,0x6C,0x29,
- 0x28,0x43,0x6C,0x29,0x43,0x6C,0x20,0x31,0x20,0x32,0x20,0x33,0x20,0x34,0x20,
- 0x30,0x2E,0x30,0x0A,0x61,0x5B,0x50,0x44,0x33,0x5D,0x28,0x61,0x29,0x2D,0x5B,
- 0x50,0x44,0x33,0x5D,0x28,0x61,0x29,0x61,0x20,0x31,0x20,0x32,0x20,0x34,0x20,
- 0x35,0x20,0x31,0x38,0x30,0x2E,0x30,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,
- 0x30,0x2E,0x30,0x0A,0x50,0x50,0x63,0x63,0x20,0x31,0x20,0x32,0x20,0x33,0x20,
- 0x34,0x20,0x36,0x30,0x2E,0x30,0x20,0x2D,0x36,0x30,0x2E,0x30,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_TORLIB_H
-
--- a/CADDSuite-1.6/data/OpenBabel/torlib.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,224 +0,0 @@
-##############################################################################
-#                                                                            #
-#                       Open Babel file: torlib.txt                          #
-#                                                                            #
-#  Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc.              #
-#  Some portions Copyright (c) 2001-2005 by Geoffrey R. Hutchison            #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-#  First three lines represent: (used by rotor.cpp::OBRotorRules             #
-#  Hybridization pair (atom types around a rotatable bond)                   #
-#   followed by a list of default bond rotation angles (in degrees)          #
-#                                                                            #
-#  Later lines should specify:                                               #
-#   * A SMARTS pattern for the rotor rule                                    #
-#   * A set of 4 "reference atoms" (as integers, numbered from 1             #
-#      in the specified SMARTS pattern                                       #
-#   * At least one torsion value (in degrees)                                #
-#   * Optionally ending with "Delta" and a delta value                       #
-#      (i.e., the resolution of a dihedral step                              #
-#                                                                            #
-#  SMARTS rules will be attempted first, then hybridization                  #
-#                                                                            #
-##############################################################################
-
-SP3-SP3  60.0  -60.0 180.0
-SP2-SP2   0.0  180.0 -30.0 30.0 150.0 -150.0
-SP3-SP2   0.0   30.0 -30.0 60.0 -60.0  120.0 -120.0 -150.0 150.0 180.0 -90.0 90.0
-
-# Many of these rules came from the Supporting Information
-# from Irwin, et. al., J. Med. Chem. (2006) 49(23) 6789-6801
-
-#polysaccaride bridges
-O@[CD3]O[CD3]([#1])@C 2 3 4 5 0.0 30.0 -30.0 180.0
-O@[CD3]([#1])O[CD3]([#1])@C 3 2 4 5 0.0 30.0 -30.0 180.0
-
-#acids
-[OD1]~C(~[OD1])[CX4](*)* 1 2 4 5 30.0 -30.0 -60.0 60.0 90.0 -90.0 0.0 180.0
-[a]cC([OD1])=O 1 2 3 4 0.0 20.0 -20.0
-[OD1]C(=O)[CD2]C 1 2 4 5 0.0 45.0 90.0
-
-#sulfonamides
-NS(=O)(=O)c1[cD2][cD2]a[cD2][cD2]1 1 2 5 6 90.0
-c([aD2])S(=O)(=O)[ND2][CD2] 1 3 6 7 60.0 -60.0
-O=S(=O)N[CX4D3]* 2 4 5 6 -90.0 90.0 120.0 -120.0
-O=S(=O)N[CX4D2]* 2 4 5 6 -90.0 90.0 120.0 -120.0
-[c]S(=O)(=O)NC 1 2 5 6 -70.0 70.0 90.0 -90.0 50.0 -50.0
-*=*-S(=O)(=O)C 1 2 3 6 90.0 -90.0 60.0 -60.0
-O=S(=O)N[CH2] 1 2 4 5 -60.0 60.0 180.0 0.0 30.0 -30.0
-[aD2]c([aD2])S(=O)(=O)[ND2^3] 1 2 4 7 90.0 -90.0 120.0 -120.0 60.0 -60.0
-[aD2]c([aD3])S(=O)(=O)[ND2^3] 1 2 4 7 80.0 -80.0 110.0 -110.0
-[aD3]c([aD3])S(=O)(=O)[ND2^3] 1 2 4 7 70.0 -70.0 110.0 -110.0
-[aD2]c([aD2])S(=O)(=O)[CD2^3] 1 2 4 7 90.0 -90.0 110.0 -110.0 70.0 -70.0
-[a]cS(=O)(=O)[C,N] 1 2 3 6 60.0 -60.0 90.0 -90.0 120.0 -120.0 0.0 180.0
-aS(=O)(=O)[ND2]a 1 2 5 6 90.0 -90.0
-aaNS(=O)(=O) 1 2 3 4 90.0 -90.0
-
-#sulfone
-O=S(=O)[CD2][CD3][#1] 2 4 5 6 30.0 -30.0
-
-#hydrazides
-[O,S]=C[ND2][ND2] 1 2 3 4 0.0 180.0
-[O,S]=C[ND2][ND2]-,=* 2 3 4 5 180.0 90.0 -90.0
-
-#cyclopropyl-ketones
-O=CC1([#1])[CD2][CD2]1 1 2 3 4 180.0
-O=CC1([#1])CC1 1 2 3 4 180.0 160.0 -160.0 0.0 20.0 -20.0
-O=CC1([*])CC1 1 2 3 4 180.0 160.0 -160.0 0.0 120.0 -120.0 90.0 -90.0 30.0 -30.0
-
-#epoxy-ketone
-O=C([*D2])C1([#1])O[CD2,CD3]1 1 2 4 5 0.0 180.0
-
-#opposite end of tert amide
-O=C([ND3])[CD2]* 1 2 4 5 0.0 30.0 -30.0 100.0 -100.0 80.0 -80.0
-O=C([CD3^3])[CD2]* 1 2 4 5 0.0 30.0 -30.0
-O=C([ND3])[CD3][#1] 1 2 4 5 180.0 150.0 -150.0 120.0 -120.0
-
-#misc
-[CD2]C(=O)[ND2]-!@[CD3][#1] 2 4 5 6 0.0 30.0 -30.0 60.0 -60.0 180.0
-[cD2]c([cD2])-!@[CD2^3][CD3^3] 1 2 4 5 90.0 -90.0 70.0 -70.0 110.0 -110.0
-c[CD2][ND3](C)c 1 2 3 4 90.0 -90.0 60.0 -60.0 120.0 -120.0
-
-#carbonyls
-O=CC=O 1 2 3 4 180.0 0.0 120.0 -120.0 90.0 -90.0
-C=CC=O 1 2 3 4 0.0 180.0 20.0 -20.0 160.0 -160.0
-O=C[CD2][ND2] 1 2 3 4 0.0 -30.0 30.0 150.0 -150.0 180.0
-O=C[CD2]C=O 1 2 3 4 0.0 -30.0 30.0 60.0 -60.0 130.0 -130.0
-O=C(c)[ND2][CD3][#1] 2 4 5 6 0.0 -30.0 30.0
-O=C[ND2][CD3]* 2 3 4 5 20.0 -20.0 120 -120.0 60.0 -60.0 0.0
-O=CN[CD2]* 2 3 4 5 180.0 150.0 -150.0 -120.0 120.0 0.0 30.0 -30.0
-O=Ccc[OD1] 1 2 3 4 0.0 180.0 90.0 -90.0 30.0 -30.0
-O=C[CD4][CD1] 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 120.0 -120.0
-O=C[CD3][OD1] 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 120.0 -120.0
-O=C[CD2][CD1] 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 90.0 -90.0 120.0 -120.0
-O=C[CD3][#1] 1 2 3 4 0.0 30.0 -30.0 180.0
-#O=C[CD3]* 1 2 3 4 0.0 90.0 -90.0 30.0 -30.0 -120.0 120.0 60.0 -60.0
-
-#amidene and guanidine
-[aD3]cC(~[ND1])~[ND1] 1 2 3 4 0.0 30.0
-[a]cC(~[ND1])~[ND1] 1 2 3 4 0.0 30.0
-*[ND2]~C(~[ND1])~[ND1] 1 2 3 4 0.0 30.0
-[CD2][CD2][ND2]~C(~[ND1])~[ND1] 1 2 3 4 -70.0 70.0 90.0 -90.0 110.0 -110.0
-
-#ether
-aCO[CD2] 1 2 3 4 180.0 100.0 -100.0
-
-#isoprene
-C=C[CX4D2]* 1 2 3 4 0.0 180.0 90.0 -90.0 60.0 -60.0 30.0 -30.0
-C=Cc[a] 1 2 3 4 0.0 90.0 -90.0 180.0 30.0 -30.0 150.0 -150.0
-
-#aryl secondary amines
-[aD2]c([aD2])[ND2][CD2] 1 2 4 5 0.0 180.0
-[aD2]c([aD3])[ND2][CD2] 1 2 4 5 0.0
-[aD2]c([aD2])[ND2][CD1] 1 2 4 5 0.0 90.0 -90.0 180.0
-ac[ND2][CD2] 1 2 3 4 90.0 -90.0 160.0 -160.0 20.0 -20.0
-
-#aromatic subtituents
-[aD3]c([aD3])[CD2]C 1 2 4 5 90.0 -90.0 60.0 -60.0 120.0 -120.0
-[aD2]c([aD2])[ND3]([CD1])[CD2] 1 2 4 5 0.0 180.0
-[aD3][c,n]([aD2])[C^3D3][#1] 1 2 4 5 0.0 -30.0 30.0 60.0 -60.0 160.0 -160.0
-a[CD2X4][ND3^3]* 1 2 3 4 60.0 -60.0 180.0 160.0 -160.0 90.0 -90.0 120.0 -120.0
-an[CD2X4][CD1] 1 2 3 4 90.0 -90.0
-[aD3]c([aD2])C(=O)[C^3] 1 2 4 5 0.0 20.0 -20.0 150.0 -150.0 180.0
-[aD3]c([aD2])O[CD2] 1 2 3 4 180.0
-a[ND2][CD2X4][CD2X4] 1 2 3 4 180.0 160.0 -160.0 80.0 -80.0 60.0 -60.0
-[ND1]C(=O)c([aD3]) 1 2 4 5 0.0 180.0 30.0 -30.0 150.0 -150.0
-[aD2]c([aD2])c([aD2])[aD2] 1 2 4 5 -150.0 -30.0 30.0 150.0
-[a]c[CD2][*D2] 1 2 3 4 -90.0 90.0 180.0 0.0 30.0 -30.0 150.0 -150.0
-[a]cC(=O)c[a] 1 2 3 4 -150.0 -30.0 0.0 30.0 150.0 180.0
-[a]cC(=O)[*D2] 1 2 3 4 0.0 180.0 30.0 -30.0 150.0 -150.0
-[a]cOC 1 2 3 4 0.0 180.0 30.0 -30.0 150.0 -150.0
-
-#borderline low-res
-[CD2]C(=O)[ND2][CD3][#1] 2 4 5 6 90.0 -90.0 60.0 -60.0 120.0 -120.0
-
-#conjugated substituents
-a[CD2]C=* 1 2 3 4 150.0 -150.0 180.0 30.0 -30.0 0.0
-C=CC=C 1 2 3 4 0.0 180.0 30.0 -30.0 150.0 -150.0 60.0 -60.0 120.0 -120.0
-cO[CD2]* 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 90.0 -90.0 180.0
-C=N[ND2]*=,:* 2 3 4 5 0.0 30.0 -30.0 150.0 -150.0 180.0
-c[CD2][ND2]c 1 2 3 4 60.0 -60.0 80.0 -80.0 180.0
-C=[CD3][ND3]* 1 2 3 4 30.0 -30.0 60.0 -60.0 90.0 -90.0 0.0 180.0
-
-#ureas
-[ND2]C(=O)Nc[nD2] 2 4 5 6 0.0 180.0
-[ND2]C(=O)[ND2]* 1 2 4 5 0.0 180.0
-
-#carbamates
-C[ND2]C(=O)O 1 2 3 4 0.0 180.0
-[ND2]C(=O)OC 3 2 4 5 0.0
-OC(=O)N* 3 2 4 5 0.0 20.0 -20.0 120.0 -120.0 160.0 -160.0 180.0
-
-#piperidine amide
-O=CN1[CD2][CD2][CD2][CD2][CD2]1 1 2 3 4 0.0
-
-#amides and esters
-[*D2]C(=O)O[CD3][#1] 2 4 5 6 0.0 30.0 -30.0
-[OD2]C(=O)[CD2][CD2^3] 3 2 4 5 0.0 30.0 -30.0 120.0 -120.0 180.0
-[O,SD1]=C(C)[ND2]C=[O,S] 1 2 4 5 0.0 180.0
-[O,SD1]=C(C)[ND2][#7,#8]=* 1 2 4 5 0.0 180.0
-[O,SD1]=C(C)[ND2]N 1 2 4 5 0.0 180.0
-[O,SD1]=C(C)cn 1 2 4 5 0.0 180.0
-[O,SD1]=C([#6])[ND2]* 1 2 4 5 0.0 20.0 -20.0
-[O,SD1]=C[ND2]* 1 2 3 4 0.0 20.0 -20.0 180
-O=C[ND3][CD3X4][#1] 2 3 4 5 0.0 180.0 20.0 -20.0
-O=CNc([aD2,aD3])[aD3] 2 3 4 5 20.0 -20.0 -90.0 90.0 60.0 -60.0 120.0 -120.0 0.0
-O=CNc[a] 2 3 4 5 -20.0 20.0 90.0 -90.0 -160.0 160.0
-O=C([CD2,CD3])O[CD2] 1 2 4 5 0.0
-O=C([CD1])O[CD1] 1 2 4 5 0.0
-[O,S]=CO[CD1] 1 2 3 4 0.0 20.0 -20.0 180.0
-O=CO[CD2][CD1] 2 3 4 5 0.0 180.0
-O=CO[CD2]* 2 3 4 5 180.0 60.0 0.0 -60.0 90.0 -90.0
-O=CO[CD3]* 2 3 4 5 120.0 -120.0 180.0 0.0 60.0 -60.0
-O=CO[CD4]* 2 3 4 5 -60.0 60.0 120.0 80.0 -80.0
-O=CO[CD3,CD4] 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0
-O=CO* 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0
-O=C[ND3]([*D3])[*D3] 1 2 3 4 20.0 -20.0 0.0 180 150.0 -150.0
-O=C[ND3]* 1 2 3 4 0.0 180.0
-CC[ND3](CC)[CD2,CD3]* 2 3 6 7 180.0 60.0 -60.0 120.0 -120.0 0.0 180.0 30.0 -30.0
-[a][CD2][CD2][ND3] 1 2 3 4 90.0 -90.0 180.0 60.0 -60.0
-[ND3]C(=O)[nD3]* 1 2 4 5 90.0 -90.0 60.0 -60.0 120.0 -120.0
-[CD2]OC(=O)[CD2][CD3] 4 3 5 6 0.0 150.0 -150.0
-
-#t-butyl
-C([CD1])([CD1])([CD1])c[a] 2 1 5 6 90.0 30.0
-**C([CD1])([CD1])[CD1] 1 2 3 4 180.0 150.0
-
-#propyl
-[CD1]C([CD1])([#1])[CD2]* 4 2 5 6 60.0 -60.0
-
-#highly substituted alkane
-#[CD2]C(=O)[ND2]-!@[CD3][#1] 2 4 5 6
-*[CD2X4][CD3X4]([#1])[CD3] 1 2 3 4 180.0 60.0 -60.0 40.0 -40.0
-c[CD2^3][CD3^3][#1] 1 2 3 4 180.0 60.0 -60.0
-[CD2^3][CD2^3][CD3^3][#1] 1 2 3 4 60.0 -60.0 180.0 30.0 -30.0 0.0 160.0 -160.0 120.0 -120.0
-[*D2][CD2][CRH]([*R])[*R] 1 2 3 4 30.0 -30.0 120.0 -120.0 150.0 -150.0 60.0 -60.0 180.0 0.0
-[*D2][CD2][CX4D3][*D2] 1 2 3 4 30.0 -30.0 120.0 -120.0 150.0 -150.0 60.0 -60.0 180.0
-*[CHD3][CH2D2]* 1 2 3 4 150.0 -150.0 60.0 -60.0 180.0 -90.0 90.0 0.0 30.0 -30.0
-[CD1]C([CD1])[CD2]* 1 2 4 5 60.0 -60.0 180.0 80.0 -80.0 30.0 -30.0
-
-#long unsubstituted alkanes
-[CD3][OD2][CD2][OD2] 1 2 3 4 60.0 -60.0 180.0 100.0 -100.0
-[CD1][CD2][CD2][*D2][*D2][*D2] 2 3 4 5 180.0
-[CD1][CD2][CD2][*D2][*D2][*D2] 1 2 3 4 180.0
-[*D2^3][*D2^3][*D2^3][*D2^3][*D2^3][*D2^3] 2 3 4 5 180.0
-
-#nitro
-[aD3]cN(~[OD1])~[OD1] 1 2 3 4 0.0 60.0 -60.0
-[a]cN(~[OD1])~[OD1] 1 2 3 4 0.0
-
-#trifluoromethyl
-**C(F)(F)F 1 2 3 4 0.0
-
-#trichloromethyl
-[a]cC(Cl)(Cl)Cl 1 2 3 4 0.0
-
-#CSD SPECIFIC RULES
-a[PD3](a)-[PD3](a)a 1 2 4 5 180.0 60.0 -60.0
-PPcc 1 2 3 4 60.0 -60.0
-
-#phosphorus containing groups
-#[OD1]~PO* 1 2 3 4 0.0 -30.0 30.0 -60.0 60.0 120.0 -120.0
-#[OD1]~P(~[OD1])(~[OD1])[OD2][CD2]* 2 5 6 7 0.0 60.0 120.0 180.0 -120.0 -60.0
-#S=POc 1 2 3 4 0.0 -60.0 60.0 90.0 -90.0
-#[a]cCP(c)(c)c 1 2 3 4 90.0 -90.0
--- a/CADDSuite-1.6/data/OpenBabel/types.h	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,669 +0,0 @@
-/***************************************************************
-This file is part of the Open Babel project.
-This is copyright under the GNU General Public License (GPL)
-For more information, see <http://openbabel.org/>
-
-This file contains a binary representation of data tables
- used by Open Babel. It is used as a fallback if the textual
- data table is not found at runtime. It is not a normal header.
-***************************************************************/
-
-
-#ifndef OB_TYPES_H
-#define OB_TYPES_H
-
-namespace OpenBabel
-{
-static const char TypesData[] = {
- 0x49,0x4E,0x54,0x09,0x41,0x54,0x4E,0x09,0x48,0x59,0x42,0x09,0x4D,0x4D,0x44,
- 0x09,0x4D,0x4D,0x32,0x09,0x58,0x59,0x5A,0x09,0x41,0x4C,0x43,0x09,0x48,0x41,
- 0x44,0x09,0x4D,0x43,0x4D,0x4C,0x09,0x43,0x33,0x44,0x09,0x53,0x59,0x42,0x09,
- 0x4D,0x4F,0x4C,0x09,0x4D,0x41,0x50,0x09,0x44,0x52,0x45,0x09,0x58,0x45,0x44,
- 0x09,0x44,0x4F,0x4B,0x09,0x4D,0x33,0x44,0x09,0x53,0x42,0x4E,0x09,0x50,0x43,
- 0x4D,0x0A,0x44,0x75,0x09,0x30,0x09,0x30,0x09,0x36,0x31,0x09,0x30,0x09,0x44,
- 0x75,0x09,0x44,0x75,0x09,0x30,0x09,0x5A,0x09,0x30,0x09,0x44,0x75,0x09,0x32,
- 0x36,0x09,0x44,0x75,0x09,0x44,0x75,0x09,0x32,0x30,0x09,0x32,0x35,0x09,0x75,
- 0x6E,0x2E,0x30,0x09,0x32,0x36,0x09,0x30,0x0A,0x5A,0x30,0x09,0x30,0x09,0x30,
- 0x09,0x36,0x32,0x09,0x30,0x09,0x44,0x75,0x09,0x44,0x75,0x09,0x30,0x09,0x5A,
- 0x09,0x30,0x09,0x44,0x75,0x09,0x32,0x36,0x09,0x58,0x78,0x09,0x58,0x78,0x09,
- 0x32,0x30,0x09,0x32,0x35,0x09,0x75,0x6E,0x2E,0x30,0x09,0x32,0x36,0x09,0x30,
- 0x0A,0x4C,0x70,0x09,0x30,0x09,0x30,0x09,0x36,0x33,0x09,0x32,0x30,0x09,0x4C,
- 0x70,0x09,0x4C,0x70,0x09,0x30,0x09,0x5A,0x09,0x31,0x30,0x09,0x4C,0x70,0x09,
- 0x32,0x30,0x09,0x4C,0x70,0x09,0x58,0x78,0x09,0x33,0x30,0x09,0x32,0x35,0x09,
- 0x65,0x70,0x2E,0x31,0x09,0x32,0x30,0x09,0x32,0x30,0x0A,0x58,0x09,0x30,0x09,
- 0x30,0x09,0x36,0x32,0x09,0x30,0x09,0x58,0x09,0x44,0x75,0x09,0x30,0x09,0x58,
- 0x09,0x30,0x09,0x44,0x75,0x09,0x32,0x36,0x09,0x58,0x09,0x58,0x09,0x32,0x31,
- 0x09,0x32,0x35,0x09,0x75,0x6E,0x2E,0x30,0x09,0x32,0x36,0x09,0x30,0x0A,0x48,
- 0x09,0x31,0x09,0x30,0x09,0x34,0x38,0x09,0x35,0x09,0x48,0x09,0x48,0x09,0x30,
- 0x09,0x48,0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,0x09,0x48,0x09,0x48,0x5F,
- 0x09,0x31,0x35,0x09,0x36,0x09,0x48,0x2E,0x31,0x09,0x31,0x33,0x09,0x35,0x20,
- 0x0A,0x48,0x43,0x09,0x31,0x09,0x30,0x09,0x34,0x31,0x09,0x35,0x09,0x48,0x09,
- 0x48,0x09,0x30,0x09,0x48,0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,0x09,0x48,
- 0x09,0x48,0x5F,0x09,0x31,0x35,0x09,0x37,0x09,0x48,0x2E,0x31,0x09,0x31,0x33,
- 0x09,0x35,0x0A,0x48,0x09,0x31,0x09,0x30,0x09,0x34,0x33,0x09,0x32,0x38,0x09,
- 0x48,0x09,0x48,0x09,0x30,0x09,0x48,0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,
- 0x09,0x48,0x09,0x48,0x5F,0x09,0x31,0x35,0x09,0x36,0x09,0x48,0x2E,0x31,0x09,
- 0x31,0x33,0x09,0x35,0x20,0x0A,0x48,0x2D,0x09,0x31,0x09,0x30,0x09,0x34,0x35,
- 0x09,0x35,0x09,0x48,0x09,0x48,0x09,0x30,0x09,0x48,0x09,0x31,0x31,0x09,0x48,
- 0x09,0x31,0x33,0x09,0x48,0x09,0x48,0x5F,0x09,0x31,0x35,0x09,0x36,0x09,0x48,
- 0x2E,0x31,0x09,0x31,0x33,0x09,0x35,0x0A,0x48,0x2B,0x09,0x31,0x09,0x30,0x09,
- 0x34,0x34,0x09,0x35,0x09,0x48,0x09,0x48,0x09,0x30,0x09,0x48,0x09,0x31,0x31,
- 0x09,0x48,0x09,0x31,0x33,0x09,0x48,0x09,0x48,0x5F,0x09,0x31,0x35,0x09,0x36,
- 0x09,0x48,0x2E,0x30,0x09,0x31,0x33,0x09,0x35,0x0A,0x48,0x4F,0x09,0x31,0x09,
- 0x30,0x09,0x34,0x32,0x09,0x32,0x31,0x09,0x48,0x09,0x48,0x09,0x30,0x09,0x48,
- 0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,0x09,0x48,0x09,0x48,0x5F,0x48,0x42,
- 0x09,0x31,0x35,0x09,0x32,0x35,0x09,0x48,0x2E,0x31,0x09,0x31,0x33,0x09,0x32,
- 0x31,0x0A,0x48,0x53,0x09,0x31,0x09,0x30,0x09,0x34,0x32,0x09,0x32,0x31,0x09,
- 0x48,0x09,0x48,0x09,0x30,0x09,0x48,0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,
- 0x09,0x48,0x09,0x48,0x5F,0x48,0x42,0x09,0x31,0x35,0x09,0x32,0x35,0x09,0x48,
- 0x2E,0x31,0x09,0x32,0x36,0x09,0x35,0x0A,0x48,0x42,0x09,0x31,0x09,0x30,0x09,
- 0x34,0x32,0x09,0x32,0x31,0x09,0x48,0x09,0x48,0x09,0x30,0x09,0x48,0x09,0x31,
- 0x31,0x09,0x48,0x09,0x31,0x33,0x09,0x48,0x09,0x48,0x5F,0x62,0x09,0x31,0x35,
- 0x09,0x32,0x35,0x09,0x48,0x2E,0x31,0x09,0x32,0x36,0x09,0x35,0x0A,0x48,0x4E,
- 0x09,0x31,0x09,0x30,0x09,0x34,0x33,0x09,0x32,0x33,0x09,0x48,0x09,0x48,0x09,
- 0x30,0x09,0x48,0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,0x09,0x48,0x09,0x48,
- 0x5F,0x48,0x42,0x09,0x31,0x35,0x09,0x36,0x09,0x48,0x2E,0x31,0x09,0x31,0x33,
- 0x09,0x32,0x33,0x0A,0x48,0x4F,0x09,0x31,0x09,0x30,0x09,0x34,0x32,0x09,0x32,
- 0x34,0x09,0x48,0x09,0x48,0x09,0x30,0x09,0x48,0x09,0x31,0x31,0x09,0x48,0x09,
- 0x31,0x33,0x09,0x48,0x09,0x48,0x5F,0x48,0x42,0x09,0x31,0x35,0x09,0x36,0x09,
- 0x48,0x2E,0x31,0x09,0x32,0x36,0x09,0x32,0x31,0x0A,0x48,0x4F,0x09,0x31,0x09,
- 0x30,0x09,0x34,0x32,0x09,0x32,0x34,0x09,0x48,0x09,0x48,0x09,0x30,0x09,0x48,
- 0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,0x09,0x48,0x09,0x48,0x5F,0x48,0x42,
- 0x09,0x31,0x35,0x09,0x36,0x09,0x48,0x2E,0x31,0x09,0x32,0x36,0x09,0x32,0x34,
- 0x0A,0x48,0x4F,0x09,0x31,0x09,0x30,0x09,0x34,0x32,0x09,0x32,0x34,0x09,0x48,
- 0x09,0x48,0x09,0x30,0x09,0x48,0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,0x09,
- 0x48,0x09,0x48,0x5F,0x48,0x42,0x09,0x31,0x35,0x09,0x36,0x09,0x48,0x2E,0x31,
- 0x09,0x32,0x36,0x09,0x32,0x38,0x0A,0x44,0x43,0x09,0x31,0x09,0x30,0x09,0x34,
- 0x38,0x09,0x33,0x36,0x09,0x44,0x09,0x48,0x09,0x30,0x09,0x44,0x09,0x31,0x39,
- 0x09,0x48,0x09,0x31,0x33,0x09,0x44,0x09,0x48,0x5F,0x09,0x31,0x35,0x09,0x36,
- 0x09,0x48,0x2E,0x31,0x09,0x31,0x33,0x09,0x33,0x36,0x20,0x0A,0x44,0x09,0x31,
- 0x09,0x30,0x09,0x34,0x38,0x09,0x33,0x36,0x09,0x44,0x09,0x48,0x09,0x30,0x09,
- 0x44,0x09,0x31,0x39,0x09,0x48,0x09,0x31,0x33,0x09,0x44,0x09,0x48,0x5F,0x09,
- 0x31,0x35,0x09,0x36,0x09,0x48,0x2E,0x31,0x09,0x31,0x33,0x09,0x33,0x36,0x20,
- 0x0A,0x54,0x09,0x31,0x09,0x30,0x09,0x34,0x38,0x09,0x35,0x09,0x54,0x09,0x48,
- 0x09,0x30,0x09,0x48,0x09,0x31,0x31,0x09,0x48,0x09,0x31,0x33,0x09,0x48,0x09,
- 0x48,0x5F,0x09,0x31,0x35,0x09,0x36,0x09,0x48,0x2E,0x31,0x09,0x31,0x33,0x09,
- 0x35,0x0A,0x48,0x65,0x09,0x32,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x48,0x65,
- 0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x48,0x65,0x09,0x30,0x09,0x30,
- 0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x32,0x36,0x09,0x48,0x65,0x0A,
- 0x4C,0x69,0x09,0x33,0x09,0x30,0x09,0x36,0x32,0x09,0x30,0x09,0x4C,0x69,0x09,
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- 0x30,0x09,0x44,0x73,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x09,
- 0x30,0x09,0x32,0x36,0x09,0x44,0x73,0x0A,0x52,0x67,0x09,0x31,0x31,0x31,0x09,
- 0x30,0x09,0x30,0x09,0x30,0x09,0x52,0x67,0x09,0x30,0x09,0x30,0x09,0x30,0x09,
- 0x30,0x09,0x52,0x67,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x09,
- 0x30,0x09,0x32,0x36,0x09,0x52,0x67,0x0A,0x43,0x6E,0x09,0x31,0x31,0x32,0x09,
- 0x30,0x09,0x30,0x09,0x30,0x09,0x43,0x6E,0x09,0x30,0x09,0x30,0x09,0x30,0x09,
- 0x30,0x09,0x43,0x6E,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x09,0x30,0x09,
- 0x30,0x09,0x32,0x36,0x09,0x43,0x6E,0x0A,0x00};
-
-} // namespace OpenBabel
-#endif // OB_TYPES_H
-
--- a/CADDSuite-1.6/data/OpenBabel/types.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,213 +0,0 @@
-##############################################################################
-#                                                                            #
-#	                Open Babel file: types.txt                               #
-#                                                                            #
-#  Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc.              #
-#  Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison               #
-#  Part of the Open Babel package, under the GNU General Public License (GPL)#
-#                                                                            #
-#  Conversion between different external atom types                          #
-#    (used by data.cpp:OBTypeTable)                                          #
-#                                                                            #
-#  First line specifies size of the table: # rows   # columns                #
-#  Second line specifies type names used in the code                         #
-#  Remaining lines specify equivalent atomic type names in each column       #
-#                                                                            #
-##############################################################################
-194	20
-INT	ATN	HYB	MMD	MM2	XYZ	ALC	HAD	MCML	C3D	SYB	MOL	MAP	DRE	XED	DOK	M3D	IDX	SBN PCM
-X	0	0	62	0	X	Du	0	X	0	Du	26	X	X	21	25	un.0	0	26  0
-Mn	25	0	62	0	Mn	Du	0	M	258	Mn	26	Mn	Mn	20	25	Mn.0	1	26  Mn
-Fe	26	0	62	0	Fe	Du	0	M	266	Fe	26	Fe	Fe	20	25	Fe.6	2	26  Fe
-Du	0	0	61	0	Du	Du	0	Z	0	Du	26	Du	Du	20	25	un.0	3	26  0
-C3	6	3	3	1	C	C3	4	C	64	C.3	1	C3	C_3	1	5	C.4	4	1   1
-C2	6	2	2	2	C	C2	3	C	63	C.2	2	C2	C_2	2	1	C.3	5	2   2
-C2	6	2	2	38	C	C2	3	C	63	C.2	2	C2	C_2	2	1	C.3	6	2   2
-C1	6	1	1	4	C	C1	2	C	62	C.1	4	C1	C_1	4	1	C.2	7	4   4
-Cac	6	2	2	3	C	C2	0	C	63	C.2	2	C2	C_2	2	1	C.3	8	2   3
-Cbl	6	2	2	3	C	C2	3	C	63	C.2	2	C2	C_2	2	1	C.3	9	2   2
-C-	6	2	10	27	C	C3	4	C	64	C.3	1	C3	C_3	1	1	C.4	10	1   48
-N3+	7	3	32	39	N	N3+	4	N	79	N.4	31	N3	N_3	5	9	N.4	11	31  41
-N3	7	3	26	8	N	N3	3	N	73	N.3	5	N3	N_3	6	10	N.4	12	5   8
-N2	7	2	25	9	N	NPL3	2	N	72	N.2	19	N2	N_2	8	8	N.3	13	6   9
-Npl	7	2	25	9	N	NPL3	3	N	72	N.pl3	19	N2	N_2	9	8	N.3	14	19  9
-Naz	7	2	25	37	N	N2	0	N	72	N.2	6	N2	N_2	7	8	N.2	15	6   9
-N1	7	1	24	10	N	N1	0	N	71	N.1	7	N1	N_1	23	8	N.2	16	7   10
-Nox	7	2	26	8	N	N2	0	N	72	N.4	6	N2	N_2	6	8	N.3	17	31  9
-Ntr	7	2	25	9	N	N2	0	N	72	N.pl3	6	N2	N_2	8	8	N.3	18	19  9
-Ng+	7	2	35	8	N	NPL3	3	N	79	N.pl3	31	N2	N_2	5	9	N.3	19	19  37
-O3	8	3	16	6	O	O3	2	O	82	O.3	8	O3	O_3	10	12	O.4	20	8   6
-Oes	8	3	16	6	O	O3	2	O	82	O.3	8	O3	O_2	11	12	O.4	21	8   6
-O2	8	2	15	7	O	O2	0	O	81	O.2	9	O2	O_2	11	11	O.3	22	9   7
-O-	8	2	20	7	O	O2	0	O	86	O.co2	9	O2	O_3	26	12	O.R	23	32  42
-S3	16	3	49	15	S	S3	0	S	164	S.3	10	S3	S_3	12	14	S.4	24	10  15
-S	16	3	52	16	S	S3	0	S	164	S.3	10	S3	S_3	12	14	S.2	25	10  15
-S3+	16	3	49	16	S	S3	0	S	164	S.3	10	S3	S_3	12	14	S.4	26	10  16
-S2	16	2	49	17	S	S2	0	S	161	S.2	18	S2	S_3	13	14	S.3	27	18  15
-Sac	16	2	49	17	S	SO	0	S	161	S.3	29	S3	S_3	12	14	S.4	28	10  15
-So2	16	3	49	18	S	SO2	0	S	161	S.O2	30	S3	S_3	12	14	S.4	29	30 17
-Sox	16	2	49	18	S	SO2	0	S	161	S.O	30	S3	S_3	12	14	S.4	30	29 17
-S	16	3	49	15	S	S3	0	S	164	S.3	10	S3	S_3	12	14	S.2	31	10 15
-Bac	5	0	54	27	B	B	0	B	53	B	26	B2	B_2	20	20	B.0	32	26 26
-Box	5	0	54	26	B	B	0	B	53	B	26	B2	B_2	20	20	B.0	33	26 26
-B	5	0	55	27	B	B	0	B	53	B	26	B3	B_3	20	20	B.0	34	26 26
-P3	15	3	53	25	P	P3	0	P	159	P.3	12	P3	P_3	14	13	P.4	35	12 25
-Pac	15	2	53	25	P	P3	0	P	159	P.3	12	P3	P_3	14	13	P.4	36	12 25
-Pox	15	3	53	25	P	P3	0	P	159	P.3	12	P3	P_3	14	13	P.4	37	12 25
-P3+	15	3	53	25	P	P3	0	P	154	P.3	12	P3	P_3	14	13	P.4	38	12 25
-P	15	3	53	25	P	P3	0	P	159	P.3	12	P3	P_3	14	13	P.4	39	12 25
-HC	1	0	41	5	H	H	0	H	11	H	13	H	H_	15	7	H.1	40	13 5
-H-	1	0	45	5	H	H	0	H	11	H	13	H	H_	15	6	H.1	41	13 5
-H	1	0	48	5	H	H	0	H	11	H	13	H	H_	15	6	H.1	42	13 5
-H	1	0	48	5	D	H	0	H	12	H	13	H	H_	15	6	H.1	43	13 5
-DC	1	0	48	36	D	H	0	D	19	H	13	D	H_	15	6	H.1	44	13 36
-D	1	0	48	36	D	H	0	D	19	H	13	D	H_	15	6	H.1	45	13 36
-F	9	0	56	11	F	F	0	F	91	F	16	F	F_	16	15	F.1	46	16 11
-Cl	17	0	57	12	Cl	CL	0	L	171	Cl	15	Cl	Cl	17	16	Cl.1	47	15 12
-Br	35	0	58	13	Br	BR	0	R	351	Br	14	Br	Br	18	17	Br.1	48	14 13
-I	53	0	59	14	I	I	0	I	531	I	17	I	I_	19	18	I.1	49	17 14
-Ge	32	0	62	31	Ge	GE	0	E	324	Ge	26	Ge	Ge3	20	25	Ge.4	50	26 Ge
-Sn	50	0	62	32	Sn	SN	0	X	504	Sn	26	Sn	Xx	20	25	Sn.0	51	26 Sn
-Pb	82	0	62	33	Pb	PB	0	Z	824	Pb	26	Pb	Xx	20	25	Pb.0	52	26 Pb
-Se	34	0	62	34	Se	SE	0	Z	342	Se	26	Se	Se3	20	25	Se.4	53	26 34
-Te	52	0	62	35	Te	TE	0	Z	0	Te	26	Te	Te3	20	25	Te.4	54	26 35
-O	8	0	23	6	O	O	0	Z	82	O.3	8	O	O_3	10	12	O.4	55	8  6
-Lp	0	0	63	20	Lp	Lp	0	Z	10	LP	20	Lp	Xx	30	25	ep.1	56	20 20
-C-	6	0	10	0	C	C2	0	C	61	C.2	2	C-3	Xx	2	5	C.4	57	2  48
-C.	6	0	12	0	C	C2	0	C	0	C.2	2	C.3	Xx	2	5	C.3	58	2  29
-NC	7	0	29	9	N	N2	0	N	72	N.2	6	N2	N_2	8	8	N.3	59	6  8
-N2+	7	0	36	9	N	N2	0	N	78	N.2	6	N2	N_2	7	8	N.3	60	6  9
-Z0	0	0	62	0	Du	Du	0	Z	0	Du	26	Xx	Xx	20	25	un.0	61	26 0
-HO	1	0	42	21	H	H	0	H	11	H	13	H	H_HB	15	25	H.1	62	13 21
-H+	1	0	44	5	H	H	0	H	11	H	13	H	H_	15	6	H.0	63	13 5
-HN	1	0	43	23	H	H	0	H	11	H	13	H	H_HB	15	6	H.1	64	13 23
-C3	6	0	3	22	H	H	0	C	64	H	13	C3	C_3	1	5	C.4	65	13 1
-H	1	0	43	28	H	H	0	H	11	H	13	H	H_	15	6	H.1	66	13 5
-Cx	6	0	62	29	C	C	0	C	64	C	1	Xx	Xx	20	5	un.0	67	26 1
-N2	7	0	25	40	N	N2	0	N	72	N	6	N2	N_2	8	8	N.3	68	26 9
-HO	1	0	42	24	H	H	0	H	11	H	13	H	H_HB	15	6	H.1	69	26 21
-W	74	0	62	0	W	W	0	W	744	W	26	W	Xx	20	25	W.0	70	26 W
-Car	6	2	2	2	C	C2	3	C	2	C.ar	3	C2	C_R	3	1	C.R	71	3  40
-Nar	7	2	25	9	N	NPL3	2	N	37	N.ar	11	N2	N_R	8	8	N.R	72	11 9
-Nam	7	2	25	9	N	NPL3	3	N	9	N.am	28	N2	N_2	8	8	N.3	73	28 9
-Na	11	0	25	9	Na	Na	0	Z	9	Na	21	NA	Na	20	19	Na.6	74	21 Na
-K	19	0	0	0	K	K	0	Z	190	K	22	K	Xx	20	19	K.0	75	22 K
-Ca	20	0	0	0	Ca	Ca	0	Z	200	Ca	23	CA	Ca	20	21	Ca.6	76	23 Ca
-Li	3	0	62	0	Li	LI	0	M	258	Li	26	Li	Li	20	25	Li.0	77	24 Li
-Al	13	0	0	0	Al	Al	0	Z	133	Al	25	AL	Al3	20	20	Al.6	78	25 Al
-Si	14	0	60	0	Si	Si	4	Z	19	Si	27	SI	Si3	20	24	Si.4	79	27 Si
-OCO2	8	0	18	47	O	O	1	O	47	O.co2	32	O2	O_2	11	1	O.3	80	32 7
-C+	6	2	11	30	C	C2	3	C	2	C.cat	33	C2	C_2	2	1	C.3	81	33 30
-O2	8	0	15	41	O	O2	0	O	81	O.2	9	O2	O_2	11	11	O.R	82	9  7
-Pd	46	0	62	464	Pd	Du	0	Z	464	Pd	26	Du	Du	20	25	Pd.0	83	26 Pd
-Pt	78	0	62	464	Pt	Du	0	Z	464	Pt	26	Pt	Du	20	25	Pt.0	84	26 Pt
-Ni	28	0	62	0	Ni	Du	0	M	284	Ni	26	Ni	Ni	20	25	Ni.0	85	26 Ni
-Cu	29	0	62	0	Cu	Du	0	M	000	Cu	26	Cu	Cu	20	25	Cu.0	86	26 Cu
-N4	7	0	32	39	N	N3+	4	N	79	N.4	31	N3	N_3	5	9	N.4	87	31 41
-Npl	7	2	25	9	N	NPL3	3	N	72	N.pl3N	19	N2	N_2	9	8	N.3	88	19 9
-O-	8	2	20	7	O	O2	0	O	86	O.co2O	9	O2	O_3	26	12	O.R	89	32 41
-C+	6	2	11	30	C	C2	3	C	2	C.catC	33	C2	C_2	2	1	C.3	90	33 30
-O	8	2	20	7	O	O3	0	O	86	O.	9	O3	O_3	26	12	O.3	91	26 6
-C	6	3	3	1	C	C3	4	C	64	C.	1	C3	C_3	1	5	C.4	92	26 1
-V	23	0	62	0	V	Du	0	Z	234	V	0	V	Du	20	25	V.0	93	26 V
-Zn	30	0	62	0	Zn	Zn	0	Z	234	Zn	0	V	Zn	20	25	Zn.0	94	26 Zn
-Cany	6	0	62	30	C	C	3	C	2	C.	33	C	C	2	1	C.0	95	26 1
-Nany	7	0	62	30	N	N	3	N	2	N.	33	N	N	2	1	N.0	96	26 8
-Oany	8	0	62	30	O	O	3	O	2	O.	33	O	O	2	1	O.0	97	26 6
-Sany	16	0	62	30	S	S	3	S	2	S.	33	S	S	2	1	S.0	98	26 15
-Rar	6	0	62	30	C	C	3	C	2	R.ar	33	C	C	2	1	C.0	99	26 1
-R	6	0	62	30	C	C	3	C	2	R.	33	C	C	2	1	C.0	100	26 1
-Nr	6	0	62	30	C	C	3	C	2	Nr.	33	C	C	2	1	C.0	101	26 8
-O.co2	8	2	20	7	O	O2	0	O	86	O.co2	9	O2	O_3	26	12	O.R	102	32 7
-So	16	2	49	18	S	SO2	0	S	161	S.O2	30	S3	S_3	12	14	S.4	103	30 17
-He	2	0	0	0	He	0	0	0	0	He	0	0	0	0	0	0	104	26 He
-Be	4	0	0	0	Be	0	0	0	0	Be	0	0	0	0	0	0	105	26 Be
-Ne	10	0	0	0	Ne	0	0	0	0	Ne	0	0	0	0	0	0	106	26 Ne
-Mg	12	0	0	0	Mg	0	0	0	0	Mg	0	0	0	0	0	0	107	26 Mg
-Sc	21	0	0	0	Sc	0	0	0	0	Sc	0	0	0	0	0	0	108	26 Sc
-Ti	22	0	0	0	Ti	0	0	0	0	Ti	0	0	0	0	0	0	109	26 Ti
-Cr	24	0	0	0	Cr	0	0	0	0	Cr.oh	0	0	0	0	0	0	110	26 Cr
-Co	27	0	0	0	Co	0	0	0	0	Co.oh	0	0	0	0	0	0	111	26 Co
-Ga	31	0	0	0	Ga	0	0	0	0	Ga	0	0	0	0	0	0	112	26 Ga
-As	33	0	0	0	As	0	0	0	0	As	0	0	0	0	0	0	113	26 As
-Kr	36	0	0	0	Kr	0	0	0	0	Kr	0	0	0	0	0	0	114	26 Kr
-Rb	37	0	0	0	Rb	0	0	0	0	Rb	0	0	0	0	0	0	115	26 Rb
-Sr	38	0	0	0	Sr	0	0	0	0	Sr	0	0	0	0	0	0	116	26 Sr
-Y	39	0	0	0	Y	0	0	0	0	Y	0	0	0	0	0	0	117	26 Y
-Zr	40	0	0	0	Zr	0	0	0	0	Zr	0	0	0	0	0	0	118	26 Zr
-Nb	41	0	0	0	Nb	0	0	0	0	Nb	0	0	0	0	0	0	119	26 Nb
-Mo	42	0	0	0	Mo	0	0	0	0	Mo	0	0	0	0	0	0	120	26 Mo
-Tc	43	0	0	0	Tc	0	0	0	0	Tc	0	0	0	0	0	0	121	26 Tc
-Ru	44	0	0	0	Ru	0	0	0	0	Ru	0	0	0	0	0	0	122	26 Ru
-Rh	45	0	0	0	Rh	0	0	0	0	Rh	0	0	0	0	0	0	123	26 Rh
-Ag	47	0	0	0	Ag	0	0	0	0	Ag	0	0	0	0	0	0	124	26 Ag
-Cd	48	0	0	0	Cd	0	0	0	0	Cd	0	0	0	0	0	0	125	26 Cd
-In	49	0	0	0	In	0	0	0	0	In	0	0	0	0	0	0	126	26 In
-Sb	51	0	0	0	Sb	0	0	0	0	Sb	0	0	0	0	0	0	127	26 Sb
-Xe	54	0	0	0	Xe	0	0	0	0	Xe	0	0	0	0	0	0	128	26 Xe
-Cs	55	0	0	0	Cs	0	0	0	0	Cs	0	0	0	0	0	0	129	26 Cs
-Ba	56	0	0	0	Ba	0	0	0	0	Ba	0	0	0	0	0	0	130	26 Ba
-La	57	0	0	0	La	0	0	0	0	La	0	0	0	0	0	0	131	26 La
-Ce	58	0	0	0	Ce	0	0	0	0	Ce	0	0	0	0	0	0	132	26 Ce
-Pr	59	0	0	0	Pr	0	0	0	0	Pr	0	0	0	0	0	0	133	26 Pr
-Nd	60	0	0	0	Nd	0	0	0	0	Nd	0	0	0	0	0	0	134	26 Nd
-Pm	61	0	0	0	Pm	0	0	0	0	Pm	0	0	0	0	0	0	135	26 Pm
-Sm	62	0	0	0	Sm	0	0	0	0	Sm	0	0	0	0	0	0	136	26 Sm
-Eu	63	0	0	0	Eu	0	0	0	0	Eu	0	0	0	0	0	0	137	26 Eu
-Gd	64	0	0	0	Gd	0	0	0	0	Gd	0	0	0	0	0	0	138	26 Gd
-Tb	65	0	0	0	Tb	0	0	0	0	Tb	0	0	0	0	0	0	139	26 Tb
-Dy	66	0	0	0	Dy	0	0	0	0	Dy	0	0	0	0	0	0	140	26 Dy
-Ho	67	0	0	0	Ho	0	0	0	0	Ho	0	0	0	0	0	0	141	26 Ho
-Er	68	0	0	0	Er	0	0	0	0	Er	0	0	0	0	0	0	142	26 Er
-Tm	69	0	0	0	Tm	0	0	0	0	Tm	0	0	0	0	0	0	143	26 Tm
-Yb	70	0	0	0	Yb	0	0	0	0	Yb	0	0	0	0	0	0	144	26 Yb
-Lu	71	0	0	0	Lu	0	0	0	0	Lu	0	0	0	0	0	0	145	26 Lu
-Hf	72	0	0	0	Hf	0	0	0	0	Hf	0	0	0	0	0	0	146	26 Hf
-Ta	73	0	0	0	Ta	0	0	0	0	Ta	0	0	0	0	0	0	147	26 Ta
-Re	75	0	0	0	Re	0	0	0	0	Re	0	0	0	0	0	0	148	26 Re
-Os	76	0	0	0	Os	0	0	0	0	Os	0	0	0	0	0	0	149	26 Os
-Ir	77	0	0	0	Ir	0	0	0	0	Ir	0	0	0	0	0	0	150	26 Ir
-Au	79	0	0	0	Au	0	0	0	0	Au	0	0	0	0	0	0	151	26 Au
-Hg	80	0	0	0	Hg	0	0	0	0	Hg	0	0	0	0	0	0	152	26 Hg
-Tl	81	0	0	0	Tl	0	0	0	0	Tl	0	0	0	0	0	0	153	26 Tl
-Bi	83	0	0	0	Bi	0	0	0	0	Bi	0	0	0	0	0	0	154	26 Bi
-Po	84	0	0	0	Po	0	0	0	0	Po	0	0	0	0	0	0	155	26 Po
-At	85	0	0	0	At	0	0	0	0	At	0	0	0	0	0	0	156	26 At
-Rn	86	0	0	0	Rn	0	0	0	0	Rn	0	0	0	0	0	0	157	26 Rn
-Fr	87	0	0	0	Fr	0	0	0	0	Fr	0	0	0	0	0	0	158	26 Fr
-Ra	88	0	0	0	Ra	0	0	0	0	Ra	0	0	0	0	0	0	159	26 Ra
-Ac	89	0	0	0	Ac	0	0	0	0	Ac	0	0	0	0	0	0	160	26 Ac
-Th	90	0	0	0	Th	0	0	0	0	Th	0	0	0	0	0	0	161	26 Th
-Pa	91	0	0	0	Pa	0	0	0	0	Pa	0	0	0	0	0	0	162	26 Pa
-U	92	0	0	0	U	0	0	0	0	U	0	0	0	0	0	0	163	26 U
-Np	93	0	0	0	Np	0	0	0	0	Np	0	0	0	0	0	0	164	26 Np
-Pu	94	0	0	0	Pu	0	0	0	0	Pu	0	0	0	0	0	0	165	26 Pu
-Am	95	0	0	0	Am	0	0	0	0	Am	0	0	0	0	0	0	166	26 Am
-Cm	96	0	0	0	Cm	0	0	0	0	Cm	0	0	0	0	0	0	167	26 Cm
-Bk	97	0	0	0	Bk	0	0	0	0	Bk	0	0	0	0	0	0	168	26 Bk
-Cf	98	0	0	0	Cf	0	0	0	0	Cf	0	0	0	0	0	0	169	26 Cf
-Es	99	0	0	0	Es	0	0	0	0	Es	0	0	0	0	0	0	170	26 Es
-Fm	100	0	0	0	Fm	0	0	0	0	Fm	0	0	0	0	0	0	171	26 Fm
-Md	101	0	0	0	Md	0	0	0	0	Md	0	0	0	0	0	0	172	26 Md
-No	102	0	0	0	No	0	0	0	0	No	0	0	0	0	0	0	173	26 No
-Lr	103	0	0	0	Lr	0	0	0	0	Lr	0	0	0	0	0	0	174	26 Lr
-Rf	104	0	0	0	Rf	0	0	0	0	Rf	0	0	0	0	0	0	175	26 Rf
-Db	105	0	0	0	Db	0	0	0	0	Db	0	0	0	0	0	0	176	26 Db
-Sg	106	0	0	0	Sg	0	0	0	0	Sg	0	0	0	0	0	0	177	26 Sg
-Bh	107	0	0	0	Bh	0	0	0	0	Bh	0	0	0	0	0	0	178	26 Bh
-Hs	108	0	0	0	Hs	0	0	0	0	Hs	0	0	0	0	0	0	179	26 Hs
-Mt	109	0	0	0	Mt	0	0	0	0	Mt	0	0	0	0	0	0	180	26 Mt
-Ar	18	0	0	0	Ar	0	0	0	0	Ar	0	0	0	0	0	0	181	26 Ar
-B2	5	0	54	26	B	B	0	B	53	B	26	B2	B_2	20	20	B.0	182	26 26
-B3	5	0	55	27	B	B	0	B	53	B	26	B3	B_3	20	20	B.0	183	26 27
-N	7	0	62	30	N	N	3	N	2	N.	33	N	N	2	1	N.0	184	26 8
-HS      1       0       42      21      H       H       0       H       11      H       13      H       H_HB    15      25      H.1     185     26 5
-HB      1       0       42      21      H       H       0       H       11      H       13      H       H_b     15      25      H.1     186     26 5
-Oar     8       2       15      7       O       O2      0       O       81      O.2     9       O2      O_R     11      11      O.3     187     26 7
-O1      8       0       62      30      O       O       3       O       2       O.      33      O       O_1     2       1       O.0     188     26 7
-HO	1	0	42	24	H	H	0	H	11	H	13	H	H_HB	15	6	H.1	189	26 24
-HO	1	0	42	24	H	H	0	H	11	H	13	H	H_HB	15	6	H.1	190	26 28
-O	8	2	20	7	O	O3	0	O	86	O.	9	O3	O_3	26	12	O.3	191	26 46
-C3	6	3	3	1	C	C3	4	C	64	C.3	1	C3	C_3	1	5	C.4	192	1   22
-Cr	24	0	0	0	Cr	0	0	0	0	Cr.th	0	0	0	0	0	0	193	26 Cr
-Du	0	0	61	0	Du	Du	0	Z	0	Lp	26	Du	Du	20	25	un.0	194	26  0
--- a/CADDSuite-1.6/data/QSAR/atomic_electron_affinities.data	Sat Dec 15 13:16:40 2012 -0500
+++ /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-1.6/data/QSAR/atomic_ionization_potentials.data	Sat Dec 15 13:16:40 2012 -0500
+++ /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-1.6/data/QSAR/atomic_polarizabilities.data	Sat Dec 15 13:16:40 2012 -0500
+++ /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-1.6/data/QSAR/dragon_descriptors.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /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-1.6/data/XRAY/spacegroups.dat	Sat Dec 15 13:16:40 2012 -0500
+++ /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)
-(3/4+X,3/4-Y,1/4+Z)
-(3/4-X,3/4+Y,1/4+Z)
-
-I M M 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(X,-Y,Z)
-(-X,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,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-I B A 2	8
-(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,1/2+Z)
-(1/2-X,1/2-Y,1/2+Z)
-(X,-Y,1/2+Z)
-(-X,Y,1/2+Z)
-
-I M A 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2+X,-Y,Z)
-(1/2-X,Y,Z)
-(1/2+X,1/2+Y,1/2+Z)
-(1/2-X,1/2-Y,1/2+Z)
-(X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2+Z)
-
-P M M M	8
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-Y,-Z)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(X,-Y,Z)
-(-X,Y,Z)
-
-P N N N	8
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-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,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-P C C M	8
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,1/2-Z)
-(X,-Y,1/2-Z)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(X,-Y,1/2+Z)
-(-X,Y,1/2+Z)
-
-P B A N	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 M M A	8
-(X,Y,Z)
-(1/2-X,-Y,Z)
-(-X,Y,-Z)
-(1/2+X,-Y,-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,-Z)
-(X,-Y,Z)
-(1/2-X,Y,Z)
-
-P N N A	8
-(X,Y,Z)
-(1/2-X,-Y,Z)
-(1/2-X,1/2+Y,1/2-Z)
-(X,1/2-Y,1/2-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,-Z)
-(1/2+X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2+Z)
-
-P M N A	8
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
-(1/2-X,Y,1/2-Z)
-(X,-Y,-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,1/2-Z)
-(1/2+X,-Y,1/2+Z)
-(-X,Y,Z)
-
-P C C A	8
-(X,Y,Z)
-(1/2-X,-Y,Z)
-(-X,Y,1/2-Z)
-(1/2+X,-Y,1/2-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,-Z)
-(X,-Y,1/2+Z)
-(1/2-X,Y,1/2+Z)
-
-P B A M	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2-X,1/2+Y,-Z)
-(1/2+X,1/2-Y,-Z)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(1/2+X,1/2-Y,Z)
-(1/2-X,1/2+Y,Z)
-
-P C C N	8
-(X,Y,Z)
-(1/2-X,1/2-Y,Z)
-(-X,1/2+Y,1/2-Z)
-(1/2+X,-Y,1/2-Z)
-(-X,-Y,-Z)
-(1/2+X,1/2+Y,-Z)
-(X,1/2-Y,1/2+Z)
-(1/2-X,Y,1/2+Z)
-
-P B C M	8
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(-X,1/2+Y,1/2-Z)
-(X,1/2-Y,-Z)
-(-X,-Y,-Z)
-(X,Y,1/2-Z)
-(X,1/2-Y,1/2+Z)
-(-X,1/2+Y,Z)
-
-P N N M	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2-X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,1/2-Z)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-P M M N	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2-X,Y+1/2,-Z)
-(X+1/2,1/2-Y,-Z)
-(1/2-X,1/2-Y,-Z)
-(X+1/2,Y+1/2,-Z)
-(X,-Y,Z)
-(-X,Y,Z)
-
-P B C N	8
-(X,Y,Z)
-(1/2-X,1/2-Y,1/2+Z)
-(-X,Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-(-X,-Y,-Z)
-(1/2+X,1/2+Y,1/2-Z)
-(X,-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-
-P B C A	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)
-(-X,-Y,-Z)
-(1/2+X,Y,1/2-Z)
-(X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-
-P N M A	8
-(X,Y,Z)
-(-X+1/2,-Y,Z+1/2)
-(-X,Y+1/2,-Z)
-(X+1/2,-Y+1/2,-Z+1/2)
-(-X,-Y,-Z)
-(X+1/2,Y,-Z+1/2)
-(X,-Y+1/2,Z)
-(-X+1/2,Y+1/2,Z+1/2)
-
-C M C M	16
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(-X,Y,1/2-Z)
-(X,-Y,-Z)
-(-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)
-(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 M C A	16
-(X,Y,Z)
-(-X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2-Z)
-(X,-Y,-Z)
-(-X,-Y,-Z)
-(X,1/2+Y,1/2-Z)
-(X,1/2-Y,1/2+Z)
-(-X,Y,Z)
-(1/2+X,1/2+Y,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,Y,1/2-Z)
-(1/2+X,-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-
-C M M M	16
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-Y,-Z)
-(-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)
-(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 C C M	16
-(X,Y,Z)
-(-X,-Y,Z)
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-P -4 21 C	8
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-P -4 M 2	8
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-P -4 C 2	8
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-P -4 B 2	8
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-P -4 N 2	8
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-I -4 M 2	16
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-I -4 C 2	16
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-I -4 2 M	16
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-I -4 2 D	16
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-P 4/M C C	16
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-I 41/A C D	32
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-R -3	18
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-(X-Y,-Y,-Z)
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-(X,X-Y,1/2-Z)
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-
-P 2 3	12
-(X,Y,Z)
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-
-F 2 3	48
-(X,Y,Z)
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-
-I 2 3	24
-(X,Y,Z)
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-(1/2+Y,1/2-Z,1/2-X)
-(1/2-Y,1/2-Z,1/2+X)
-
-P 21 3	12
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
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-
-I 21 3	24
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
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-(1/2-Y,Z,-X)
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-
-P M -3	24
-(X,Y,Z)
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-
-P N -3	24
-(X,Y,Z)
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-F M -3	96
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-
-F D -3	96
-(X,Y,Z)
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-
-I M -3	48
-(X,Y,Z)
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-
-P A -3	24
-(X,Y,Z)
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-
-I A -3	48
-(X,Y,Z)
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-
-P 4 3 2	24
-(X,Y,Z)
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-
-P 42 3 2	24
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-Y,-Z)
-(Z,X,Y)
-(Z,-X,-Y)
-(-Z,-X,Y)
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-(Y,Z,X)
-(-Y,Z,-X)
-(Y,-Z,-X)
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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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-(3/4-Z,1/4-X,1/4-Y)
-(1/4-Z,1/4+X,3/4+Y)
-(3/4+Z,3/4+X,3/4-Y)
-(1/4+Z,3/4-X,1/4+Y)
-(3/4-Y,1/4-Z,1/4-X)
-(1/4+Y,3/4-Z,1/4+X)
-(1/4-Y,1/4+Z,3/4+X)
-(3/4+Y,3/4+Z,3/4-X)
-(-Y,-X,1/2+Z)
-(1/2+Y,X,Z)
-(1/2-Y,1/2+X,1/2-Z)
-(Y,1/2-X,-Z)
-(-X,-Z,1/2+Y)
-(X,1/2-Z,-Y)
-(1/2+X,Z,Y)
-(1/2-X,1/2+Z,1/2-Y)
-(-Z,-Y,1/2+X)
-(1/2-Z,1/2+Y,1/2-X)
-(Z,1/2-Y,-X)
-(1/2+Z,Y,X)
-(1/2+X,Y,1/2+Z)
-(1/2-X,1/2-Y,Z)
-(-X,1/2+Y,1/2-Z)
-(X,-Y,-Z)
-(1/2+Z,X,1/2+Y)
-(Z,-X,-Y)
-(1/2-Z,1/2-X,Y)
-(-Z,1/2+X,1/2-Y)
-(1/2+Y,Z,1/2+X)
-(-Y,1/2+Z,1/2-X)
-(Y,-Z,-X)
-(1/2-Y,1/2-Z,X)
-(1/4+Y,1/4+X,1/4-Z)
-(3/4-Y,1/4-X,3/4-Z)
-(3/4+Y,3/4-X,1/4+Z)
-(1/4-Y,3/4+X,3/4+Z)
-(1/4+X,1/4+Z,1/4-Y)
-(1/4-X,3/4+Z,3/4+Y)
-(3/4-X,1/4-Z,3/4-Y)
-(3/4+X,3/4-Z,1/4+Y)
-(1/4+Z,1/4+Y,1/4-X)
-(3/4+Z,3/4-Y,1/4+X)
-(1/4-Z,3/4+Y,3/4+X)
-(3/4-Z,1/4-Y,3/4-X)
-(1/4-X,3/4-Y,1/4-Z)
-(1/4+X,1/4+Y,3/4-Z)
-(3/4+X,1/4-Y,1/4+Z)
-(3/4-X,3/4+Y,3/4+Z)
-(1/4-Z,3/4-X,1/4-Y)
-(3/4-Z,3/4+X,3/4+Y)
-(1/4+Z,1/4+X,3/4-Y)
-(3/4+Z,1/4-X,1/4+Y)
-(1/4-Y,3/4-Z,1/4-X)
-(3/4+Y,1/4-Z,1/4+X)
-(3/4-Y,3/4+Z,3/4+X)
-(1/4+Y,1/4+Z,3/4-X)
-(1/2-Y,1/2-X,1/2+Z)
-(Y,1/2+X,Z)
-(-Y,X,1/2-Z)
-(1/2+Y,-X,-Z)
-(1/2-X,1/2-Z,1/2+Y)
-(1/2+X,-Z,-Y)
-(X,1/2+Z,Y)
-(-X,Z,1/2-Y)
-(1/2-Z,1/2-Y,1/2+X)
-(-Z,Y,1/2-X)
-(1/2+Z,-Y,-X)
-(Z,1/2+Y,X)
-(1/2+X,1/2+Y,Z)
-(1/2-X,-Y,1/2+Z)
-(-X,Y,-Z)
-(X,1/2-Y,1/2-Z)
-(1/2+Z,1/2+X,Y)
-(Z,1/2-X,1/2-Y)
-(1/2-Z,-X,1/2+Y)
-(-Z,X,-Y)
-(1/2+Y,1/2+Z,X)
-(-Y,Z,-X)
-(Y,1/2-Z,1/2-X)
-(1/2-Y,-Z,1/2+X)
-(1/4+Y,3/4+X,3/4-Z)
-(3/4-Y,3/4-X,1/4-Z)
-(3/4+Y,1/4-X,3/4+Z)
-(1/4-Y,1/4+X,1/4+Z)
-(1/4+X,3/4+Z,3/4-Y)
-(1/4-X,1/4+Z,1/4+Y)
-(3/4-X,3/4-Z,1/4-Y)
-(3/4+X,1/4-Z,3/4+Y)
-(1/4+Z,3/4+Y,3/4-X)
-(3/4+Z,1/4-Y,3/4+X)
-(1/4-Z,1/4+Y,1/4+X)
-(3/4-Z,3/4-Y,1/4-X)
-(1/4-X,1/4-Y,3/4-Z)
-(1/4+X,3/4+Y,1/4-Z)
-(3/4+X,3/4-Y,3/4+Z)
-(3/4-X,1/4+Y,1/4+Z)
-(1/4-Z,1/4-X,3/4-Y)
-(3/4-Z,1/4+X,1/4+Y)
-(1/4+Z,3/4+X,1/4-Y)
-(3/4+Z,3/4-X,3/4+Y)
-(1/4-Y,1/4-Z,3/4-X)
-(3/4+Y,3/4-Z,3/4+X)
-(3/4-Y,1/4+Z,1/4+X)
-(1/4+Y,3/4+Z,1/4-X)
-(1/2-Y,-X,Z)
-(Y,X,1/2+Z)
-(-Y,1/2+X,-Z)
-(1/2+Y,1/2-X,1/2-Z)
-(1/2-X,-Z,Y)
-(1/2+X,1/2-Z,1/2-Y)
-(X,Z,1/2+Y)
-(-X,1/2+Z,-Y)
-(1/2-Z,-Y,X)
-(-Z,1/2+Y,-X)
-(1/2+Z,1/2-Y,1/2-X)
-(Z,Y,1/2+X)
-
-I M -3 M	96
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-Y,-Z)
-(Z,X,Y)
-(Z,-X,-Y)
-(-Z,-X,Y)
-(-Z,X,-Y)
-(Y,Z,X)
-(-Y,Z,-X)
-(Y,-Z,-X)
-(-Y,-Z,X)
-(Y,X,-Z)
-(-Y,-X,-Z)
-(Y,-X,Z)
-(-Y,X,Z)
-(X,Z,-Y)
-(-X,Z,Y)
-(-X,-Z,-Y)
-(X,-Z,Y)
-(Z,Y,-X)
-(Z,-Y,X)
-(-Z,Y,X)
-(-Z,-Y,-X)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(X,-Y,Z)
-(-X,Y,Z)
-(-Z,-X,-Y)
-(-Z,X,Y)
-(Z,X,-Y)
-(Z,-X,Y)
-(-Y,-Z,-X)
-(Y,-Z,X)
-(-Y,Z,X)
-(Y,Z,-X)
-(-Y,-X,Z)
-(Y,X,Z)
-(-Y,X,-Z)
-(Y,-X,-Z)
-(-X,-Z,Y)
-(X,-Z,-Y)
-(X,Z,Y)
-(-X,Z,-Y)
-(-Z,-Y,X)
-(-Z,Y,-X)
-(Z,-Y,-X)
-(Z,Y,X)
-(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+X,1/2-Y,1/2-Z)
-(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+X,1/2-Y)
-(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+X)
-(1/2+Y,1/2+X,1/2-Z)
-(1/2-Y,1/2-X,1/2-Z)
-(1/2+Y,1/2-X,1/2+Z)
-(1/2-Y,1/2+X,1/2+Z)
-(1/2+X,1/2+Z,1/2-Y)
-(1/2-X,1/2+Z,1/2+Y)
-(1/2-X,1/2-Z,1/2-Y)
-(1/2+X,1/2-Z,1/2+Y)
-(1/2+Z,1/2+Y,1/2-X)
-(1/2+Z,1/2-Y,1/2+X)
-(1/2-Z,1/2+Y,1/2+X)
-(1/2-Z,1/2-Y,1/2-X)
-(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-X,1/2+Y,1/2+Z)
-(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-X,1/2+Y)
-(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-X)
-(1/2-Y,1/2-X,1/2+Z)
-(1/2+Y,1/2+X,1/2+Z)
-(1/2-Y,1/2+X,1/2-Z)
-(1/2+Y,1/2-X,1/2-Z)
-(1/2-X,1/2-Z,1/2+Y)
-(1/2+X,1/2-Z,1/2-Y)
-(1/2+X,1/2+Z,1/2+Y)
-(1/2-X,1/2+Z,1/2-Y)
-(1/2-Z,1/2-Y,1/2+X)
-(1/2-Z,1/2+Y,1/2-X)
-(1/2+Z,1/2-Y,1/2-X)
-(1/2+Z,1/2+Y,1/2+X)
-
-I A -3 D	96
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
-(-X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-(Z,X,Y)
-(1/2+Z,1/2-X,-Y)
-(1/2-Z,-X,1/2+Y)
-(-Z,1/2+X,1/2-Y)
-(Y,Z,X)
-(-Y,1/2+Z,1/2-X)
-(1/2+Y,1/2-Z,-X)
-(1/2-Y,-Z,1/2+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)
-(-X,-Y,-Z)
-(1/2+X,Y,1/2-Z)
-(X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-(-Z,-X,-Y)
-(1/2-Z,1/2+X,Y)
-(1/2+Z,X,1/2-Y)
-(Z,1/2-X,1/2+Y)
-(-Y,-Z,-X)
-(Y,1/2-Z,1/2+X)
-(1/2-Y,1/2+Z,X)
-(1/2+Y,Z,1/2-X)
-(1/4-Y,3/4-X,3/4+Z)
-(1/4+Y,1/4+X,1/4+Z)
-(3/4-Y,3/4+X,1/4-Z)
-(3/4+Y,1/4-X,3/4-Z)
-(1/4-X,3/4-Z,3/4+Y)
-(3/4+X,1/4-Z,3/4-Y)
-(1/4+X,1/4+Z,1/4+Y)
-(3/4-X,3/4+Z,1/4-Y)
-(1/4-Z,3/4-Y,3/4+X)
-(3/4-Z,3/4+Y,1/4-X)
-(3/4+Z,1/4-Y,3/4-X)
-(1/4+Z,1/4+Y,1/4+X)
-(1/2+X,1/2+Y,1/2+Z)
-(-X,1/2-Y,Z)
-(1/2-X,Y,-Z)
-(X,-Y,1/2-Z)
-(1/2+Z,1/2+X,1/2+Y)
-(Z,-X,1/2-Y)
-(-Z,1/2-X,Y)
-(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)
-(1/4+Y,3/4+X,3/4-Z)
-(1/4-Y,1/4-X,1/4-Z)
-(3/4+Y,3/4-X,1/4+Z)
-(3/4-Y,1/4+X,3/4+Z)
-(1/4+X,3/4+Z,3/4-Y)
-(3/4-X,1/4+Z,3/4+Y)
-(1/4-X,1/4-Z,1/4-Y)
-(3/4+X,3/4-Z,1/4+Y)
-(1/4+Z,3/4+Y,3/4-X)
-(3/4+Z,3/4-Y,1/4+X)
-(3/4-Z,1/4+Y,3/4+X)
-(1/4-Z,1/4-Y,1/4-X)
-(1/2-X,1/2-Y,1/2-Z)
-(X,1/2+Y,-Z)
-(1/2+X,-Y,Z)
-(-X,Y,1/2+Z)
-(1/2-Z,1/2-X,1/2-Y)
-(-Z,X,1/2+Y)
-(Z,1/2+X,-Y)
-(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-1.6/data/atomtyping/AMBERTypes.dat	Sat Dec 15 13:16:40 2012 -0500
+++ /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-1.6/data/atomtyping/GAFFTypes.dat	Sat Dec 15 13:16:40 2012 -0500
+++ /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-1.6/data/atomtyping/SYBYLTypes.dat	Sat Dec 15 13:16:40 2012 -0500
+++ /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-1.6/data/bond_lengths/BondOrder.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /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>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="44">
-		<elementstring>Ca</elementstring>
-		<smartstring>SMARTS([#20])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="45">
-		<elementstring>Cu</elementstring>
-		<smartstring>SMARTS([#29])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="46">
-		<elementstring>Zn</elementstring>
-		<smartstring>SMARTS([#30])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="47">
-		<elementstring>Fe</elementstring>
-		<smartstring>SMARTS([#26])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="48">
-		<elementstring>Cl</elementstring>
-		<smartstring>SMARTS([#17-])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="49">
-		<elementstring>Cl</elementstring>
-		<smartstring>SMARTS([#17])</smartstring>
-		<penalty valence="0">64</penalty>
-		<penalty valence="1">0</penalty>
-		<penalty valence="2">64</penalty>
-		<penalty valence="3">128</penalty>
-		<penalty valence="4">128</penalty>
-	</entry>
-</table>
--- a/CADDSuite-1.6/data/bond_lengths/BondOrderGAFF.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,306 +0,0 @@
-<?xml version="1.0" encoding="ISO-8859-1"?>
-<table>
-	<!-- 	This file supplies penalty scores for different
-	  		atom types in bond type perception accoring to
-
-	 				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!
-
-	 			Rev 14.12.2007  Conversion was done by Anna Dehof
- -->
-	<entry id="1">
-		<elementstring>H</elementstring>
-		<smartstring>SMARTS([#1])</smartstring>
-		<penalty valence="0">64</penalty>
-		<penalty valence="1">0</penalty>
-		<penalty valence="2">64</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="3">
-		<elementstring>Cl</elementstring>
-		<smartstring>SMARTS(Cl)</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">
-		<elementstring>C</elementstring>
-		<smartstring>SMARTS([$([#6D1](~[#7D2]))])</smartstring>
-		<!--SMARTS([CD1]~[ND2]) AND element(C)</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="8">
-		<elementstring>C</elementstring>
-		<smartstring>SMARTS([$([#6D3](~[#8D1,#16D1])(~[#8D1,#16D1]))])</smartstring>
-		<penalty valence="4">32</penalty>
-		<penalty valence="5">0</penalty>
-		<penalty valence="6">32</penalty>
-	</entry>
-	<entry id="9">
-		<elementstring>C</elementstring>
-		<smartstring>SMARTS([#6])</smartstring>
-		<penalty valence="2">64</penalty>
-		<penalty valence="3">32</penalty>
-		<penalty valence="4">0</penalty>
-		<penalty valence="5">32</penalty>
-		<penalty valence="6">64</penalty>
-	</entry>
-	<entry id="10">
-		<elementstring>Si</elementstring>
-		<smartstring>SMARTS([#14])</smartstring>
-		<penalty valence="4">0</penalty>
-	</entry>
-	<entry id="11">
-		<elementstring>N</elementstring>
-		<smartstring>SMARTS([$([#7D1](~[#7D2]))])</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([$([#7D2](~[#7D1]))])</smartstring>
-		<penalty valence="3">1</penalty>
-		<penalty valence="4">0</penalty>
-	</entry>
-	<entry id="14">
-		<elementstring>N</elementstring>
-		<smartstring>SMARTS([#7D2])</smartstring>
-		<penalty valence="2">4</penalty>
-		<penalty valence="3">0</penalty>
-		<penalty valence="4">2</penalty>
-	</entry>
-	<entry id="15">
-		<elementstring>N</elementstring>
-		<smartstring>SMARTS([$([#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="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="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="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="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([$([#15D4](~[#8D1,#16D1])(~[#8D1,#16D1])(~[#8D1,#16D1])(~[!#8&amp;!#16,!D1]))])</smartstring>
-		<penalty valence="6">32</penalty>
-		<penalty valence="7">0</penalty>
-	</entry>
-	<entry id="27">
-		<elementstring>P</elementstring>
-		<!-- This rule should be the last PD4 rule because it should only match when the other rules fail! -->
-		<smartstring>SMARTS(#15D4)</smartstring>
-		<penalty valence="3">64</penalty>
-		<penalty valence="4">1</penalty>
-		<penalty valence="5">0</penalty>
-		<penalty valence="6">32</penalty>
-	</entry>
-	<entry id="28">
-		<elementstring>S</elementstring>
-		<smartstring>SMARTS([#7D3](~[#16D1])(~[!#8&amp;!#16,!D1])(~[!#8&amp;!#16,!D1])) AND element(S)</smartstring>
-		<penalty valence="1">0</penalty>
-		<penalty valence="2">1</penalty>
-	</entry>
-	<entry id="29">
-		<elementstring>S</elementstring>
-		<smartstring>SMARTS([#16D1])</smartstring>
-		<penalty valence="1">2</penalty>
-		<penalty valence="2">0</penalty>
-		<penalty valence="3">64</penalty>
-	</entry>
-	<entry id="30">
-		<elementstring>S</elementstring>
-		<smartstring>SMARTS([#16D2])</smartstring>
-		<!-- These are the penalties given in the GAFF - paper; unfortunately, the values implemented in antechamber are different!
-		<penalty valence="1">32</penalty>
-		<penalty valence="2">0</penalty>
-		<penalty valence="3">32</penalty>
-		<penalty valence="4">1</penalty> -->
-		<penalty valence="1">2</penalty>
-		<penalty valence="2">0</penalty>
-		<penalty valence="3">64</penalty>
-	</entry>
-	<entry id="31">
-		<elementstring>S</elementstring>
-		<smartstring>SMARTS([#16D3])</smartstring>
-		<penalty valence="3">1</penalty>
-		<penalty valence="4">0</penalty>
-		<penalty valence="5">2</penalty>
-		<penalty valence="6">2</penalty>
-	</entry>
-	<entry id="32">
-		<elementstring>S</elementstring>
-		<smartstring>	SMARTS([$([#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="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>
-	<!-- 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>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="44">
-		<elementstring>Ca</elementstring>
-		<smartstring>SMARTS([#20])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="45">
-		<elementstring>Cu</elementstring>
-		<smartstring>SMARTS([#29])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-	<entry id="46">
-		<elementstring>Zn</elementstring>
-		<smartstring>SMARTS([#30])</smartstring>
-		<penalty valence="0">0</penalty>
-	</entry>
-
-</table>
--- a/CADDSuite-1.6/data/bond_lengths/bond_lengths.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,257 +0,0 @@
-<node>BondLengthsDB
-	<node>1
-		<node>Names
-			<node>Hydrogen</node>
-			<node>H</node>
-		</node>
-		<node>Partners
-			<node>6
-				<node>BondLengths
-					<node>max<value>1.15</value></node>
-					<node>single<value>1.09</value></node>
-					<node>min<value>0.95</value></node>
-				</node>
-			</node>
-			<node>7
-				<node>BondLengths
-					<node>max<value>1.10</value></node>
-					<node>single<value>1.03</value></node>
-					<node>min<value>0.9</value></node>
-				</node>
-			</node>
-			<node>8
-				<node>BondLengths
-					<node>max<value>1.1</value></node>
-					<node>single<value>0.96</value></node>
-					<node>min<value>0.9</value></node>
-				</node>
-			</node>
-			<node>15
-				<node>BondLengths
-					<node>max<value>1.5</value></node>
-					<node>single<value>1.0</value></node>
-					<node>min<value>0.9</value></node>
-				</node>
-			</node>
-			<node>16
-				<node>BondLengths
-					<node>max<value>1.5</value></node>
-					<node>single<value>1.34</value></node>
-					<node>min<value>1.1</value></node>
-				</node>
-			</node>
-		</node>
-	</node>
-	<node>6
-		<node>Names
-			<node>Carbon</node>
-			<node>C</node>
-		</node>
-		<node>Partners
-			<node>6
-				<node>BondLengths
-					<node>max<value>1.75</value></node>
-					<node>single<value>1.47</value></node>
-					<node>aromatic<value>1.39</value></node>
-					<node>double<value>1.34</value></node>
-					<node>triple<value>1.18</value></node>
-					<node>min<value>1.15</value></node>
-				</node>
-			</node>
-			<node>7
-				<node>BondLengths
-					<node>max<value>1.65</value></node>
-					<node>single<value>1.38</value></node>
-					<node>aromatic<value>1.33</value></node>
-					<node>double<value>1.29</value></node>
-					<node>triple<value>1.15</value></node>
-					<node>min<value>1.1</value></node>
-				</node>
-			</node>
-			<node>8
-				<node>BondLengths
-					<node>max<value>1.55</value></node>
-					<node>single<value>1.42</value></node>
-					<node>double<value>1.20</value></node>
-					<node>min<value>1.10</value></node>
-				</node>
-			</node>
-			<node>9
-				<node>BondLengths
-					<node>max<value>1.45</value></node>
-					<node>single<value>1.38</value></node>
-					<node>min<value>1.0</value></node>
-				</node>
-			</node>
-			<node>15
-				<node>BondLengths
-					<node>max<value>1.95</value></node>
-					<node>single<value>1.8</value></node>
-					<node>min<value>1.7</value></node>
-				</node>
-			</node>
-			<node>16
-				<node>BondLengths
-					<node>max<value>1.95</value></node>
-					<node>single<value>1.70</value></node>
-					<node>double<value>1.63</value></node>
-					<node>min<value>1.5</value></node>
-				</node>
-			</node>
-			<node>17
-				<node>BondLengths
-					<node>max<value>1.9</value></node>
-					<node>single<value>1.8</value></node>
-					<node>min<value>1.0</value></node>
-				</node>
-			</node>
-			<node>35
-				<node>BondLengths
-					<node>max<value>2.05</value></node>
-					<node>single<value>1.96</value></node>
-					<node>min<value>1.0</value></node>
-				</node>
-			</node>
-			<node>53
-				<node>BondLengths
-					<node>max<value>2.3</value></node>
-					<node>single<value>2.1</value></node>
-					<node>min<value>1.0</value></node>
-				</node>
-			</node>
-		</node>
-	</node>
-	<node>7
-		<node>Names
-			<node>Nitrogen</node>
-			<node>N</node>
-		</node>
-		<node>Partners
-			<node>7
-				<node>BondLengths
-					<node>max<value>1.55</value></node>
-					<node>single<value>1.40</value></node>
-					<node>aromatic<value>1.32</value></node>
-					<node>double<value>1.22</value></node>
-					<node>min<value>1.0</value></node>
-				</node>
-			</node>
-			<node>8
-				<node>BondLengths
-					<node>max<value>1.5</value></node>
-					<node>single<value>1.4</value></node>
-					<node>double<value>1.21</value></node>
-					<node>min<value>1.15</value></node>
-				</node>
-			</node>
-			<node>9
-				<node>BondLengths
-					<node>max<value>1.5</value></node>
-					<node>single<value>1.35</value></node>
-					<node>min<value>1.25</value></node>
-				</node>
-			</node>
-			<node>15
-				<node>BondLengths
-					<node>max<value>1.8</value></node>
-					<node>single<value>1.68</value></node>
-					<node>aromatic<value>1.60</value></node>
-					<node>double<value>1.58</value></node>
-					<node>min<value>1.5</value></node>
-				</node>
-			</node>
-			<node>16
-				<node>BondLengths
-					<node>max<value>1.80</value></node>
-					<node>single<value>1.65</value></node>
-					<node>aromatic<value>1.56</value></node>
-					<node>double<value>1.54</value></node>
-					<node>min<value>1.50</value></node>
-				</node>
-			</node>
-			<node>17
-				<node>BondLengths
-					<node>max<value>1.85</value></node>
-					<node>single<value>1.74</value></node>
-					<node>min<value>1.65</value></node>
-				</node>
-			</node>
-			<node>35
-				<node>BondLengths
-					<node>max<value>2.0</value></node>
-					<node>single<value>1.84</value></node>
-					<node>min<value>1.7</value></node>
-				</node>
-			</node>
-		</node>
-	</node>
-	<node>8
-		<node>Names
-			<node>Oxygen</node>
-			<node>O</node>
-		</node>
-		<node>Partners
-			<node>8
-				<node>BondLengths
-					<node>max<value>1.55</value></node>
-					<node>single<value>1.47</value></node>
-					<node>min<value>1.40</value></node>
-				</node>
-			</node>
-			<node>15
-				<node>BondLengths
-					<node>max<value>1.75</value></node>
-					<node>single<value>1.59</value></node>
-					<node>double<value>1.49</value></node>
-					<node>min<value>1.40</value></node>
-				</node>
-			</node>
-			<node>16
-				<node>BondLengths
-					<node>max<value>1.75</value></node>
-					<node>single<value>1.56</value></node>
-					<node>double<value>1.43</value></node>
-					<node>min<value>1.38</value></node>
-				</node>
-			</node>
-		</node>
-	</node>
-	<node>15
-		<node>Names
-			<node>Phosphorus</node>
-			<node>P</node>
-		</node>
-		<node>Partners
-			<node>15
-				<node>BondLengths
-					<node>max<value>2.3</value></node>
-					<node>single<value>2.2</value></node>
-					<node>double<value>2.0</value></node>
-					<node>min<value>1.9</value></node>
-				</node>
-			</node>
-			<node>16
-				<node>BondLengths
-					<node>max<value>2.2</value></node>
-					<node>double<value>1.95</value></node>
-					<node>min<value>1.85</value></node>
-				</node>
-			</node>
-		</node>
-	</node>
-	<node>16
-		<node>Names
-			<node>Sulfur</node>
-			<node>S</node>
-		</node>
-		<node>Partners
-			<node>16
-				<node>BondLengths
-					<node>max<value>2.2</value></node>
-					<node>single<value>2.07</value></node>
-					<node>min<value>1.9</value></node>
-				</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/bond_lengths/bond_lengths_mmff94.ini	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1505 +0,0 @@
-[BondLengths]
-key:I key:deg_I key:J key:deg_J key:order value:r0
-@unit_r0=Angstrom
-;
-;
-;	 I   deg_I   J   deg_J   order      r0
-	--- ------- --- ------- ------- ---------
-	 C     1     C     1       1     1.508
-	 C     1     C     2       1     1.508
-	 C     1     C     3       1     1.508
-	 C     1     C     4       1     1.5086
-	 C     2     C     1       1     1.508
-	 C     2     C     2       1     1.5086
-	 C     2     C     3       1     1.5072
-	 C     2     C     4       1     1.5093
-	 C     3     C     1       1     1.508
-	 C     3     C     2       1     1.5072
-	 C     3     C     3       1     1.5066
-	 C     3     C     4       1     1.51
-	 C     4     C     1       1     1.5086
-	 C     4     C     2       1     1.5093
-	 C     4     C     3       1     1.51
-	 C     4     C     4       1     1.5121
-	 C     1     C     1       2     1.333
-	 C     1     C     2       2     1.333
-	 C     1     C     3       2     1.3333
-	 C     1     C     4       2     1.344
-	 C     2     C     1       2     1.333
-	 C     2     C     2       2     1.3333
-	 C     2     C     3       2     1.3341
-	 C     2     C     4       2     1.3453
-	 C     3     C     1       2     1.3333
-	 C     3     C     2       2     1.3341
-	 C     3     C     3       2     1.3358
-	 C     3     C     4       2     1.3477
-	 C     4     C     1       2     1.344
-	 C     4     C     2       2     1.3453
-	 C     4     C     3       2     1.3477
-	 C     4     C     4       2     1.3624
-	 C     1     C     1       3     1.192
-	 C     1     C     2       3     1.4529
-	 C     1     C     3       3     1.192
-	 C     1     C     4       3     1.1917
-	 C     2     C     1       3     1.452
-	 C     2     C     2       3     1.211
-	 C     2     C     3       3     1.3034
-	 C     2     C     4       3     1.4768
-	 C     3     C     1       3     1.192
-	 C     3     C     2       3     1.299
-	 C     3     C     3       3     1.3358
-	 C     3     C     4       3     1.4835
-	 C     4     C     1       3     1.1917
-	 C     4     C     2       3     1.468
-	 C     4     C     3       3     1.4833
-	 C     4     C     4       3     1.5121
-	 C     1     N     1       1     1.4556
-	 C     1     N     2       1     1.4556
-	 C     1     N     3       1     1.451
-	 C     1     N     4       1     1.4801
-	 C     1     N     5       1     1.5343
-	 C     2     N     1       1     1.4556
-	 C     2     N     3       1     1.4508
-	 C     2     N     4       1     1.4808
-	 C     3     N     1       1     1.4556
-	 C     3     N     3       1     1.4507
-	 C     3     N     4       1     1.4814
-	 C     4     N     1       1     1.4545
-	 C     4     N     3       1     1.452
-	 C     4     N     4       1     1.4757
-	 C     1     N     1       2     1.29
-	 C     1     N     2       2     1.29
-	 C     1     N     3       2     1.28
-	 C     1     N     4       2     1.2913
-	 C     1     N     5       2     1.2904
-	 C     2     N     1       2     1.29
-	 C     2     N     2       2     1.289
-	 C     2     N     3       2     1.2811
-	 C     2     N     4       2     1.2904
-	 C     2     N     5       2     1.2901
-	 C     3     N     1       2     1.2866
-	 C     3     N     2       2     1.2868
-	 C     3     N     3       2     1.2798
-	 C     3     N     4       2     1.2881
-	 C     3     N     5       2     1.2904
-	 C     4     N     1       2     1.3265
-	 C     4     N     2       2     1.3277
-	 C     4     N     3       2     1.29
-	 C     4     N     4       2     1.3347
-	 C     4     N     5       2     1.3364
-	 C     1     N     1       3     1.3756
-	 C     1     N     2       3     1.2075
-	 C     1     N     3       3     1.3756
-	 C     1     N     4       3     1.4018
-	 C     1     N     5       3     1.4163
-	 C     2     N     1       3     1.1897
-	 C     3     N     1       3     1.1154
-	 C     4     N     1       3     1.3758
-	 C     1     O     1       1     1.402
-	 C     1     O     2       1     1.418
-	 C     1     O     3       1     1.402
-	 C     2     O     1       1     1.402
-	 C     2     O     2       1     1.4184
-	 C     2     O     3       1     1.4023
-	 C     3     O     1       1     1.402
-	 C     3     O     2       1     1.4176
-	 C     3     O     3       1     1.4025
-	 C     4     O     1       1     1.3246
-	 C     4     O     2       1     1.4157
-	 C     4     O     3       1     1.4014
-	 C     1     O     1       2     1.222
-	 C     1     O     2       2     1.29
-	 C     1     O     3       2     1.222
-	 C     2     O     1       2     1.222
-	 C     2     O     2       2     1.2905
-	 C     3     O     1       2     1.2246
-	 C     3     O     2       2     1.2928
-	 C     4     O     1       2     1.2649
-	 C     4     O     2       2     1.3136
-	 C     1     O     1       3     1.062
-	 C     1     O     2       3     1.062
-	 C     1     O     3       3     1.062
-	 C     2     O     1       3     1.3947
-	 C     2     O     3       3     1.4092
-	 C     3     O     1       3     1.0599
-	 C     3     O     3       3     1.3525
-	 C     4     O     1       3     1.0617
-	 C     4     O     3       3     1.4161
-	 C     1     P     1       1     1.8346
-	 C     1     P     2       1     1.8347
-	 C     1     P     3       1     1.83
-	 C     1     P     4       1     1.7992
-	 C     1     P     5       1     2.0222
-	 C     1     P     6       1     2.2431
-	 C     2     P     1       1     1.8347
-	 C     2     P     3       1     1.8304
-	 C     2     P     4       1     1.7982
-	 C     3     P     1       1     1.8347
-	 C     3     P     3       1     1.8299
-	 C     3     P     4       1     1.7971
-	 C     4     P     1       1     1.8321
-	 C     4     P     3       1     1.8344
-	 C     4     P     4       1     1.7955
-	 C     1     P     1       2     1.6347
-	 C     1     P     2       2     1.71
-	 C     1     P     3       2     1.6346
-	 C     1     P     4       2     1.6475
-	 C     1     P     5       2     1.6547
-	 C     1     P     6       2     1.6704
-	 C     2     P     1       2     1.6347
-	 C     2     P     2       2     1.7099
-	 C     3     P     1       2     1.6347
-	 C     3     P     2       2     1.7011
-	 C     4     P     1       2     1.6743
-	 C     4     P     2       2     1.7554
-	 C     1     P     1       3     1.4947
-	 C     1     P     2       3     1.4947
-	 C     1     P     3       3     1.4947
-	 C     1     P     4       3     1.5018
-	 C     1     P     5       3     1.5058
-	 C     1     P     6       3     1.5137
-	 C     2     P     1       3     1.7624
-	 C     3     P     1       3     1.4947
-	 C     4     P     1       3     1.494
-	 C     1     S     1       1     1.801
-	 C     1     S     2       1     1.805
-	 C     1     S     3       1     1.805
-	 C     1     S     4       1     1.7882
-	 C     1     S     5       1     1.779
-	 C     1     S     6       1     1.7789
-	 C     2     S     1       1     1.801
-	 C     2     S     2       1     1.8055
-	 C     2     S     3       1     1.805
-	 C     2     S     4       1     1.7875
-	 C     2     S     5       1     1.778
-	 C     2     S     6       1     1.7802
-	 C     3     S     1       1     1.801
-	 C     3     S     2       1     1.8052
-	 C     3     S     3       1     1.8051
-	 C     3     S     4       1     1.7868
-	 C     3     S     5       1     1.777
-	 C     3     S     6       1     1.777
-	 C     4     S     1       1     1.8265
-	 C     4     S     2       1     1.804
-	 C     4     S     3       1     1.8042
-	 C     4     S     4       1     1.786
-	 C     4     S     5       1     1.7765
-	 C     4     S     6       1     1.7805
-	 C     1     S     1       2     1.665
-	 C     1     S     2       2     1.665
-	 C     1     S     3       2     1.665
-	 C     1     S     4       2     1.6803
-	 C     1     S     5       2     1.6889
-	 C     1     S     6       2     1.7087
-	 C     2     S     1       2     1.665
-	 C     3     S     1       2     1.6701
-	 C     4     S     1       2     1.7243
-	 C     1     S     1       3     1.4584
-	 C     1     S     2       3     1.4584
-	 C     1     S     3       3     1.4584
-	 C     1     S     4       3     1.4502
-	 C     1     S     5       3     1.4442
-	 C     1     S     6       3     1.4468
-	 C     2     S     1       3     1.7357
-	 C     2     S     2       3     1.7594
-	 C     2     S     3       3     1.7704
-	 C     2     S     4       3     1.741
-	 C     2     S     5       3     1.7226
-	 C     2     S     6       3     1.7233
-	 C     3     S     1       3     1.7187
-	 C     3     S     2       3     1.7203
-	 C     3     S     3       3     1.7213
-	 C     3     S     4       3     1.6958
-	 C     3     S     5       3     1.6865
-	 C     3     S     6       3     1.6844
-	 C     4     S     1       3     1.8039
-	 C     4     S     2       3     1.804
-	 C     4     S     3       3     1.8042
-	 C     4     S     4       3     1.786
-	 C     4     S     5       3     1.7765
-	 C     4     S     6       3     1.7805
-	 C     1     H     1       1     1.093
-	 C     2     H     1       1     1.093
-	 C     3     H     1       1     1.093
-	 C     4     H     1       1     1.0922
-	 C     1     H     1       2     1.083
-	 C     2     H     1       2     1.083
-	 C     3     H     1       2     1.0826
-	 C     4     H     1       2     1.0922
-	 C     1     H     1       3     1.0907
-	 C     2     H     1       3     1.0701
-	 C     3     H     1       3     1.0826
-	 C     4     H     1       3     1.0922
-	 C     1     Cl     1       1     1.773
-	 C     1     Cl     2       1     1.773
-	 C     1     Cl     3       1     1.773
-	 C     1     Cl     4       1     1.7993
-	 C     2     Cl     1       1     1.773
-	 C     3     Cl     1       1     1.773
-	 C     4     Cl     1       1     1.767
-	 C     1     Cl     1       2     1.72
-	 C     1     Cl     2       2     1.72
-	 C     1     Cl     3       2     1.72
-	 C     1     Cl     4       2     1.7425
-	 C     2     Cl     1       2     1.72
-	 C     3     Cl     1       2     1.7018
-	 C     4     Cl     1       2     1.767
-	 C     1     Cl     1       3     1.4231
-	 C     1     Cl     2       3     1.4231
-	 C     1     Cl     3       3     1.4231
-	 C     1     Cl     4       3     1.4294
-	 C     2     Cl     1       3     1.774
-	 C     3     Cl     1       3     1.7018
-	 C     4     Cl     1       3     1.767
-	 N     1     C     1       1     1.4556
-	 N     1     C     2       1     1.4556
-	 N     1     C     3       1     1.4556
-	 N     1     C     4       1     1.4545
-	 N     2     C     1       1     1.4556
-	 N     3     C     1       1     1.451
-	 N     3     C     2       1     1.4508
-	 N     3     C     3       1     1.4507
-	 N     3     C     4       1     1.452
-	 N     4     C     1       1     1.4801
-	 N     4     C     2       1     1.4808
-	 N     4     C     3       1     1.4814
-	 N     4     C     4       1     1.4757
-	 N     5     C     1       1     1.5343
-	 N     1     C     1       2     1.29
-	 N     1     C     2       2     1.29
-	 N     1     C     3       2     1.2866
-	 N     1     C     4       2     1.3265
-	 N     2     C     1       2     1.29
-	 N     2     C     2       2     1.289
-	 N     2     C     3       2     1.2868
-	 N     2     C     4       2     1.3278
-	 N     3     C     1       2     1.28
-	 N     3     C     2       2     1.2811
-	 N     3     C     3       2     1.2798
-	 N     3     C     4       2     1.29
-	 N     4     C     1       2     1.2913
-	 N     4     C     2       2     1.2904
-	 N     4     C     3       2     1.2881
-	 N     4     C     4       2     1.3347
-	 N     5     C     1       2     1.2904
-	 N     5     C     2       2     1.29
-	 N     5     C     3       2     1.2894
-	 N     5     C     4       2     1.3364
-	 N     1     C     1       3     1.3756
-	 N     1     C     2       3     1.1897
-	 N     1     C     3       3     1.1154
-	 N     1     C     4       3     1.3758
-	 N     2     C     1       3     1.2047
-	 N     3     C     1       3     1.3756
-	 N     4     C     1       3     1.4018
-	 N     5     C     1       3     1.4163
-	 N     1     N     1       1     1.452
-	 N     1     N     2       1     1.452
-	 N     1     N     3       1     1.452
-	 N     1     N     4       1     1.4477
-	 N     1     N     5       1     1.559
-	 N     2     N     1       1     1.452
-	 N     3     N     1       1     1.452
-	 N     3     N     3       1     1.4347
-	 N     3     N     4       1     1.4209
-	 N     4     N     1       1     1.4477
-	 N     4     N     3       1     1.4209
-	 N     4     N     4       1     1.5959
-	 N     5     N     1       1     1.559
-	 N     1     N     1       2     1.243
-	 N     1     N     2       2     1.243
-	 N     1     N     3       2     1.3196
-	 N     1     N     4       2     1.2464
-	 N     1     N     5       2     1.2479
-	 N     2     N     1       2     1.243
-	 N     2     N     2       2     1.2458
-	 N     2     N     3       2     1.3274
-	 N     2     N     4       2     1.2558
-	 N     2     N     5       2     1.262
-	 N     3     N     1       2     1.3196
-	 N     3     N     2       2     1.3274
-	 N     3     N     3       2     1.2614
-	 N     3     N     4       2     1.3566
-	 N     3     N     5       2     1.3758
-	 N     4     N     1       2     1.2464
-	 N     4     N     2       2     1.2558
-	 N     4     N     3       2     1.3565
-	 N     4     N     4       2     1.2902
-	 N     4     N     5       2     1.3128
-	 N     5     N     1       2     1.2479
-	 N     5     N     2       2     1.262
-	 N     5     N     3       2     1.3758
-	 N     5     N     4       2     1.3128
-	 N     5     N     5       2     1.3457
-	 N     1     N     1       3     1.112
-	 N     1     N     2       3     1.1265
-	 N     1     N     3       3     1.112
-	 N     1     N     4       3     1.1212
-	 N     1     N     5       3     1.1263
-	 N     2     N     1       3     1.1265
-	 N     3     N     1       3     1.1121
-	 N     4     N     1       3     1.1212
-	 N     5     N     1       3     1.1263
-	 N     1     O     1       1     1.4175
-	 N     1     O     2       1     1.4175
-	 N     1     O     3       1     1.4175
-	 N     2     O     1       1     1.4175
-	 N     3     O     1       1     1.3875
-	 N     3     O     2       1     1.4537
-	 N     3     O     3       1     1.4468
-	 N     4     O     1       1     1.385
-	 N     4     O     2       1     1.4329
-	 N     4     O     3       1     1.4762
-	 N     5     O     1       1     1.4778
-	 N     1     O     1       2     1.235
-	 N     1     O     2       2     1.2175
-	 N     1     O     3       2     1.235
-	 N     2     O     1       2     1.235
-	 N     3     O     1       2     1.235
-	 N     4     O     1       2     1.2441
-	 N     5     O     1       2     1.2506
-	 N     1     O     1       3     1.3375
-	 N     1     O     2       3     1.3375
-	 N     1     O     3       3     1.3375
-	 N     2     O     1       3     1.4103
-	 N     3     O     1       3     1.3375
-	 N     4     O     1       3     1.3616
-	 N     5     O     1       3     1.376
-	 N     1     P     1       1     1.7389
-	 N     1     P     2       1     1.7389
-	 N     1     P     3       1     1.7389
-	 N     1     P     4       1     1.7303
-	 N     1     P     5       1     1.7713
-	 N     1     P     6       1     1.7981
-	 N     2     P     1       1     1.7389
-	 N     3     P     1       1     1.7389
-	 N     3     P     3       1     1.6998
-	 N     3     P     4       1     1.6531
-	 N     4     P     1       1     1.7339
-	 N     4     P     3       1     1.7493
-	 N     4     P     4       1     1.7184
-	 N     5     P     1       1     1.9769
-	 N     1     P     1       2     1.5389
-	 N     1     P     2       2     1.5389
-	 N     1     P     3       2     1.5389
-	 N     1     P     4       2     1.5479
-	 N     1     P     5       2     1.5531
-	 N     1     P     6       2     1.5625
-	 N     2     P     1       2     1.5389
-	 N     3     P     1       2     1.5389
-	 N     4     P     1       2     1.566
-	 N     5     P     1       2     1.58
-	 N     1     P     1       3     1.6589
-	 N     1     P     2       3     1.6589
-	 N     1     P     3       3     1.6589
-	 N     1     P     4       3     1.6736
-	 N     1     P     5       3     1.6823
-	 N     1     P     6       3     1.7
-	 N     2     P     1       3     1.6808
-	 N     3     P     1       3     1.6589
-	 N     4     P     1       3     1.7072
-	 N     5     P     1       3     1.7778
-	 N     1     S     1       1     1.7181
-	 N     1     S     2       1     1.7181
-	 N     1     S     3       1     1.7181
-	 N     1     S     4       1     1.6908
-	 N     1     S     5       1     1.6742
-	 N     1     S     6       1     1.6812
-	 N     2     S     1       1     1.7181
-	 N     3     S     1       1     1.652
-	 N     3     S     2       1     1.6536
-	 N     3     S     3       1     1.6568
-	 N     3     S     4       1     1.6347
-	 N     3     S     5       1     1.6265
-	 N     3     S     6       1     1.6263
-	 N     4     S     1       1     1.7132
-	 N     4     S     2       1     1.7215
-	 N     4     S     3       1     1.7302
-	 N     4     S     4       1     1.7048
-	 N     4     S     5       1     1.7001
-	 N     4     S     6       1     1.7058
-	 N     5     S     1       1     1.8398
-	 N     1     S     1       2     1.5181
-	 N     1     S     2       2     1.5181
-	 N     1     S     3       2     1.5181
-	 N     1     S     4       2     1.5063
-	 N     1     S     5       2     1.4972
-	 N     1     S     6       2     1.5004
-	 N     2     S     1       2     1.5181
-	 N     3     S     1       2     1.5181
-	 N     3     S     2       2     1.5188
-	 N     3     S     3       2     1.5191
-	 N     3     S     4       2     1.5103
-	 N     3     S     5       2     1.5064
-	 N     3     S     6       2     1.5047
-	 N     4     S     1       2     1.5442
-	 N     5     S     1       2     1.5591
-	 N     1     S     1       3     1.6381
-	 N     1     S     2       3     1.6381
-	 N     1     S     3       3     1.6381
-	 N     1     S     4       3     1.6171
-	 N     1     S     5       3     1.607
-	 N     1     S     6       3     1.6054
-	 N     2     S     1       3     1.7147
-	 N     3     S     1       3     1.6381
-	 N     4     S     1       3     1.6849
-	 N     5     S     1       3     1.7141
-	 N     1     H     1       1     1.0189
-	 N     2     H     1       1     1.0189
-	 N     3     H     1       1     1.019
-	 N     4     H     1       1     1.0268
-	 N     5     H     1       1     1.0449
-	 N     1     H     1       2     1.0189
-	 N     2     H     1       2     1.0189
-	 N     3     H     1       2     1.028
-	 N     4     H     1       2     1.0319
-	 N     5     H     1       2     1.0449
-	 N     1     H     1       3     1.0189
-	 N     2     H     1       3     1.0268
-	 N     3     H     1       3     1.0189
-	 N     4     H     1       3     1.0319
-	 N     5     H     1       3     1.0449
-	 N     1     Cl     1       1     1.7292
-	 N     1     Cl     2       1     1.7291
-	 N     1     Cl     3       1     1.7292
-	 N     1     Cl     4       1     1.7485
-	 N     2     Cl     1       1     1.7292
-	 N     3     Cl     1       1     1.761
-	 N     4     Cl     1       1     1.725
-	 N     5     Cl     1       1     1.8244
-	 N     1     Cl     1       2     1.5292
-	 N     1     Cl     2       2     1.5292
-	 N     1     Cl     3       2     1.5292
-	 N     1     Cl     4       2     1.5376
-	 N     2     Cl     1       2     1.5292
-	 N     3     Cl     1       2     1.5292
-	 N     4     Cl     1       2     1.5515
-	 N     5     Cl     1       2     1.5638
-	 N     1     Cl     1       3     1.6492
-	 N     1     Cl     2       3     1.6492
-	 N     1     Cl     3       3     1.6492
-	 N     1     Cl     4       3     1.6631
-	 N     2     Cl     1       3     1.6958
-	 N     3     Cl     1       3     1.6492
-	 N     4     Cl     1       3     1.6884
-	 N     5     Cl     1       3     1.7114
-	 O     1     C     1       1     1.402
-	 O     1     C     2       1     1.402
-	 O     1     C     3       1     1.402
-	 O     1     C     4       1     1.3246
-	 O     2     C     1       1     1.418
-	 O     2     C     2       1     1.4184
-	 O     2     C     3       1     1.4184
-	 O     2     C     4       1     1.4157
-	 O     3     C     1       1     1.402
-	 O     3     C     2       1     1.4023
-	 O     3     C     3       1     1.4025
-	 O     3     C     4       1     1.4019
-	 O     1     C     1       2     1.222
-	 O     1     C     2       2     1.222
-	 O     1     C     3       2     1.2246
-	 O     1     C     4       2     1.2649
-	 O     2     C     1       2     1.29
-	 O     2     C     2       2     1.2905
-	 O     2     C     3       2     1.2928
-	 O     2     C     4       2     1.3136
-	 O     3     C     1       2     1.222
-	 O     1     C     1       3     1.062
-	 O     1     C     2       3     1.3947
-	 O     1     C     3       3     1.06
-	 O     1     C     4       3     1.0617
-	 O     2     C     1       3     1.062
-	 O     3     C     1       3     1.062
-	 O     3     C     2       3     1.4126
-	 O     3     C     3       3     1.3525
-	 O     3     C     4       3     1.4181
-	 O     1     N     1       1     1.4175
-	 O     1     N     2       1     1.4175
-	 O     1     N     3       1     1.3875
-	 O     1     N     4       1     1.385
-	 O     1     N     5       1     1.4778
-	 O     2     N     1       1     1.4175
-	 O     2     N     3       1     1.4538
-	 O     2     N     4       1     1.4329
-	 O     3     N     1       1     1.4175
-	 O     3     N     3       1     1.4468
-	 O     3     N     4       1     1.4762
-	 O     1     N     1       2     1.235
-	 O     1     N     2       2     1.235
-	 O     1     N     3       2     1.235
-	 O     1     N     4       2     1.2441
-	 O     1     N     5       2     1.2506
-	 O     2     N     1       2     1.2175
-	 O     3     N     1       2     1.235
-	 O     1     N     1       3     1.3375
-	 O     1     N     2       3     1.4103
-	 O     1     N     3       3     1.3374
-	 O     1     N     4       3     1.3616
-	 O     1     N     5       3     1.376
-	 O     2     N     1       3     1.3375
-	 O     3     N     1       3     1.3375
-	 O     1     O     1       1     1.432
-	 O     1     O     2       1     1.432
-	 O     1     O     3       1     1.432
-	 O     2     O     1       1     1.432
-	 O     2     O     2       1     1.4659
-	 O     2     O     3       1     1.4468
-	 O     3     O     1       1     1.432
-	 O     3     O     2       1     1.4468
-	 O     3     O     3       1     1.4631
-	 O     1     O     1       2     1.232
-	 O     1     O     2       2     1.232
-	 O     1     O     3       2     1.232
-	 O     2     O     1       2     1.232
-	 O     2     O     2       2     1.2369
-	 O     2     O     3       2     1.2375
-	 O     3     O     1       2     1.232
-	 O     3     O     2       2     1.2375
-	 O     3     O     3       2     1.4667
-	 O     1     O     1       3     1.092
-	 O     1     O     2       3     1.092
-	 O     1     O     3       3     1.092
-	 O     2     O     1       3     1.092
-	 O     3     O     1       3     1.092
-	 O     3     O     3       3     1.4667
-	 O     1     P     1       1     1.51
-	 O     1     P     2       1     1.51
-	 O     1     P     3       1     1.6467
-	 O     1     P     4       1     1.5102
-	 O     1     P     5       1     1.5119
-	 O     1     P     6       1     1.5149
-	 O     2     P     1       1     1.63
-	 O     2     P     2       1     1.6298
-	 O     2     P     3       1     1.6192
-	 O     2     P     4       1     1.6219
-	 O     2     P     5       1     1.6147
-	 O     2     P     6       1     1.6169
-	 O     3     P     1       1     1.6767
-	 O     3     P     2       1     1.6765
-	 O     3     P     3       1     1.6799
-	 O     3     P     4       1     1.6668
-	 O     3     P     5       1     1.6617
-	 O     3     P     6       1     1.6635
-	 O     1     P     1       2     1.4767
-	 O     1     P     2       2     1.4767
-	 O     1     P     3       2     1.4767
-	 O     1     P     4       2     1.474
-	 O     1     P     5       2     1.4732
-	 O     1     P     6       2     1.4742
-	 O     2     P     1       2     1.4767
-	 O     2     P     2       2     1.4766
-	 O     2     P     3       2     1.476
-	 O     2     P     4       2     1.4729
-	 O     2     P     5       2     1.4709
-	 O     2     P     6       2     1.4712
-	 O     3     P     1       2     1.63
-	 O     3     P     2       2     1.6298
-	 O     3     P     3       2     1.6293
-	 O     3     P     4       2     1.6213
-	 O     3     P     5       2     1.6135
-	 O     3     P     6       2     1.6154
-	 O     1     P     1       3     1.3367
-	 O     1     P     2       3     1.3367
-	 O     1     P     3       3     1.3367
-	 O     1     P     4       3     1.3349
-	 O     1     P     5       3     1.334
-	 O     1     P     6       3     1.3342
-	 O     2     P     1       3     1.3367
-	 O     3     P     1       3     1.63
-	 O     3     P     2       3     1.6298
-	 O     3     P     3       3     1.6293
-	 O     3     P     4       3     1.6213
-	 O     3     P     5       3     1.6135
-	 O     3     P     6       3     1.6154
-	 O     1     S     1       1     1.6632
-	 O     1     S     2       1     1.6632
-	 O     1     S     3       1     1.661
-	 O     1     S     4       1     1.6179
-	 O     1     S     5       1     1.6344
-	 O     1     S     6       1     1.633
-	 O     2     S     1       1     1.661
-	 O     2     S     2       1     1.6636
-	 O     2     S     3       1     1.6638
-	 O     2     S     4       1     1.6478
-	 O     2     S     5       1     1.6402
-	 O     2     S     6       1     1.6398
-	 O     3     S     1       1     1.6632
-	 O     3     S     2       1     1.6606
-	 O     3     S     3       1     1.6738
-	 O     3     S     4       1     1.6549
-	 O     3     S     5       1     1.6498
-	 O     3     S     6       1     1.6489
-	 O     1     S     1       2     1.5
-	 O     1     S     2       2     1.5
-	 O     1     S     3       2     1.5
-	 O     1     S     4       2     1.5008
-	 O     1     S     5       2     1.503
-	 O     1     S     6       2     1.5062
-	 O     2     S     1       2     1.4632
-	 O     3     S     1       2     1.5
-	 O     1     S     1       3     1.3232
-	 O     1     S     2       3     1.3232
-	 O     1     S     3       3     1.3232
-	 O     1     S     4       3     1.3194
-	 O     1     S     5       3     1.3167
-	 O     1     S     6       3     1.3164
-	 O     2     S     1       3     1.3232
-	 O     2     S     3       3     1.6638
-	 O     2     S     4       3     1.6478
-	 O     2     S     5       3     1.6402
-	 O     2     S     6       3     1.6398
-	 O     3     S     1       3     1.661
-	 O     3     S     2       3     1.6593
-	 O     3     S     3       3     1.6685
-	 O     3     S     4       3     1.6505
-	 O     3     S     5       3     1.6437
-	 O     3     S     6       3     1.6421
-	 O     1     H     1       1     0.97781
-	 O     2     H     1       1     0.969
-	 O     3     H     1       1     0.991
-	 O     1     H     1       2     0.97781
-	 O     2     H     1       2     0.987
-	 O     3     H     1       2     0.97781
-	 O     1     H     1       3     0.991
-	 O     2     H     1       3     0.97781
-	 O     3     H     1       3     0.97781
-	 O     1     Cl     1       1     1.6843
-	 O     1     Cl     2       1     1.6843
-	 O     1     Cl     3       1     1.6843
-	 O     1     Cl     4       1     1.6998
-	 O     2     Cl     1       1     1.6843
-	 O     3     Cl     1       1     1.6843
-	 O     1     Cl     1       2     1.4843
-	 O     1     Cl     2       2     1.4843
-	 O     1     Cl     3       2     1.4843
-	 O     1     Cl     4       2     1.491
-	 O     2     Cl     1       2     1.4843
-	 O     3     Cl     1       2     1.4843
-	 O     1     Cl     1       3     1.3443
-	 O     1     Cl     2       3     1.3443
-	 O     1     Cl     3       3     1.3443
-	 O     1     Cl     4       3     1.3479
-	 O     2     Cl     1       3     1.3443
-	 O     3     Cl     1       3     1.3443
-	 P     1     C     1       1     1.8346
-	 P     1     C     2       1     1.8347
-	 P     1     C     3       1     1.8347
-	 P     1     C     4       1     1.8321
-	 P     2     C     1       1     1.8347
-	 P     3     C     1       1     1.83
-	 P     3     C     2       1     1.8299
-	 P     3     C     3       1     1.8299
-	 P     3     C     4       1     1.8344
-	 P     4     C     1       1     1.7992
-	 P     4     C     2       1     1.7982
-	 P     4     C     3       1     1.7971
-	 P     4     C     4       1     1.7955
-	 P     5     C     1       1     2.0222
-	 P     6     C     1       1     2.2431
-	 P     1     C     1       2     1.6347
-	 P     1     C     2       2     1.6347
-	 P     1     C     3       2     1.6346
-	 P     1     C     4       2     1.6743
-	 P     2     C     1       2     1.71
-	 P     2     C     2       2     1.7099
-	 P     2     C     3       2     1.7011
-	 P     2     C     4       2     1.7571
-	 P     3     C     1       2     1.6347
-	 P     4     C     1       2     1.6475
-	 P     5     C     1       2     1.6547
-	 P     6     C     1       2     1.6704
-	 P     1     C     1       3     1.4947
-	 P     1     C     2       3     1.7548
-	 P     1     C     3       3     1.4947
-	 P     1     C     4       3     1.494
-	 P     2     C     1       3     1.4947
-	 P     3     C     1       3     1.4947
-	 P     4     C     1       3     1.5018
-	 P     5     C     1       3     1.5058
-	 P     6     C     1       3     1.5137
-	 P     1     N     1       1     1.7389
-	 P     1     N     2       1     1.7389
-	 P     1     N     3       1     1.7389
-	 P     1     N     4       1     1.7339
-	 P     1     N     5       1     1.9769
-	 P     2     N     1       1     1.7389
-	 P     3     N     1       1     1.7389
-	 P     3     N     3       1     1.6998
-	 P     3     N     4       1     1.7493
-	 P     4     N     1       1     1.7303
-	 P     4     N     3       1     1.6508
-	 P     4     N     4       1     1.7184
-	 P     5     N     1       1     1.7713
-	 P     6     N     1       1     1.7981
-	 P     1     N     1       2     1.5389
-	 P     1     N     2       2     1.5389
-	 P     1     N     3       2     1.5389
-	 P     1     N     4       2     1.566
-	 P     1     N     5       2     1.58
-	 P     2     N     1       2     1.5389
-	 P     3     N     1       2     1.5389
-	 P     4     N     1       2     1.5479
-	 P     5     N     1       2     1.5531
-	 P     6     N     1       2     1.5625
-	 P     1     N     1       3     1.6589
-	 P     1     N     2       3     1.6808
-	 P     1     N     3       3     1.6589
-	 P     1     N     4       3     1.7072
-	 P     1     N     5       3     1.7778
-	 P     2     N     1       3     1.6589
-	 P     3     N     1       3     1.6589
-	 P     4     N     1       3     1.6736
-	 P     5     N     1       3     1.6823
-	 P     6     N     1       3     1.7
-	 P     1     O     1       1     1.51
-	 P     1     O     2       1     1.63
-	 P     1     O     3       1     1.6767
-	 P     2     O     1       1     1.51
-	 P     2     O     2       1     1.6298
-	 P     2     O     3       1     1.6765
-	 P     3     O     1       1     1.6467
-	 P     3     O     2       1     1.6194
-	 P     3     O     3       1     1.6799
-	 P     4     O     1       1     1.5102
-	 P     4     O     2       1     1.6219
-	 P     4     O     3       1     1.6664
-	 P     5     O     1       1     1.5119
-	 P     5     O     2       1     1.6147
-	 P     5     O     3       1     1.6617
-	 P     6     O     1       1     1.5148
-	 P     6     O     2       1     1.617
-	 P     6     O     3       1     1.6635
-	 P     1     O     1       2     1.4767
-	 P     1     O     2       2     1.4767
-	 P     1     O     3       2     1.63
-	 P     2     O     1       2     1.4767
-	 P     2     O     2       2     1.4766
-	 P     2     O     3       2     1.6298
-	 P     3     O     1       2     1.4767
-	 P     3     O     2       2     1.476
-	 P     3     O     3       2     1.6293
-	 P     4     O     1       2     1.474
-	 P     4     O     2       2     1.4728
-	 P     4     O     3       2     1.6213
-	 P     5     O     1       2     1.4732
-	 P     5     O     2       2     1.4706
-	 P     5     O     3       2     1.6134
-	 P     6     O     1       2     1.4741
-	 P     6     O     2       2     1.4719
-	 P     6     O     3       2     1.6153
-	 P     1     O     1       3     1.3367
-	 P     1     O     2       3     1.3367
-	 P     1     O     3       3     1.63
-	 P     2     O     1       3     1.3367
-	 P     2     O     3       3     1.6298
-	 P     3     O     1       3     1.3367
-	 P     3     O     3       3     1.6293
-	 P     4     O     1       3     1.3349
-	 P     4     O     3       3     1.6213
-	 P     5     O     1       3     1.334
-	 P     5     O     3       3     1.6134
-	 P     6     O     1       3     1.3342
-	 P     6     O     3       3     1.6153
-	 P     1     P     1       1     2.18
-	 P     1     P     2       1     2.18
-	 P     1     P     3       1     2.18
-	 P     1     P     4       1     2.1607
-	 P     1     P     5       1     2.2615
-	 P     1     P     6       1     2.3913
-	 P     2     P     1       1     2.18
-	 P     3     P     1       1     2.18
-	 P     3     P     3       1     2.2788
-	 P     3     P     4       1     2.1532
-	 P     4     P     1       1     2.1607
-	 P     4     P     3       1     2.1532
-	 P     4     P     4       1     2.1946
-	 P     5     P     1       1     2.2616
-	 P     6     P     1       1     2.3913
-	 P     1     P     1       2     1.98
-	 P     1     P     2       2     1.98
-	 P     1     P     3       2     1.98
-	 P     1     P     4       2     2.0047
-	 P     1     P     5       2     2.0183
-	 P     1     P     6       2     2.0574
-	 P     2     P     1       2     1.98
-	 P     3     P     1       2     1.9801
-	 P     4     P     1       2     2.0047
-	 P     5     P     1       2     2.0183
-	 P     6     P     1       2     2.0574
-	 P     1     P     1       3     1.84
-	 P     1     P     2       3     1.84
-	 P     1     P     3       3     1.84
-	 P     1     P     4       3     1.8549
-	 P     1     P     5       3     1.8629
-	 P     1     P     6       3     1.8829
-	 P     2     P     1       3     1.84
-	 P     3     P     1       3     1.84
-	 P     4     P     1       3     1.8549
-	 P     5     P     1       3     1.8629
-	 P     6     P     1       3     1.8829
-	 P     1     S     1       1     2.0694
-	 P     1     S     2       1     2.0994
-	 P     1     S     3       1     2.0994
-	 P     1     S     4       1     2.0512
-	 P     1     S     5       1     2.0582
-	 P     1     S     6       1     2.0526
-	 P     2     S     1       1     2.0694
-	 P     3     S     1       1     2.0694
-	 P     3     S     2       1     2.107
-	 P     3     S     3       1     2.1076
-	 P     3     S     4       1     2.0602
-	 P     3     S     5       1     2.0668
-	 P     3     S     6       1     2.0404
-	 P     4     S     1       1     1.9399
-	 P     4     S     2       1     2.0942
-	 P     4     S     3       1     2.0932
-	 P     4     S     4       1     2.0484
-	 P     4     S     5       1     2.0344
-	 P     4     S     6       1     2.0272
-	 P     5     S     1       1     2.1158
-	 P     6     S     1       1     2.1603
-	 P     1     S     1       2     1.8994
-	 P     1     S     2       2     1.8994
-	 P     1     S     3       2     1.8994
-	 P     1     S     4       2     1.8737
-	 P     1     S     5       2     1.8769
-	 P     1     S     6       2     1.8723
-	 P     2     S     1       2     1.8994
-	 P     3     S     1       2     1.8994
-	 P     4     S     1       2     1.9151
-	 P     5     S     1       2     1.9244
-	 P     6     S     1       2     1.9437
-	 P     1     S     1       3     1.7594
-	 P     1     S     2       3     1.7594
-	 P     1     S     3       3     1.7594
-	 P     1     S     4       3     1.7438
-	 P     1     S     5       3     1.7452
-	 P     1     S     6       3     1.7418
-	 P     2     S     1       3     1.7594
-	 P     3     S     1       3     1.7594
-	 P     4     S     1       3     1.7688
-	 P     5     S     1       3     1.7743
-	 P     6     S     1       3     1.7843
-	 P     1     H     1       1     1.4168
-	 P     2     H     1       1     1.4168
-	 P     3     H     1       1     1.415
-	 P     4     H     1       1     1.411
-	 P     5     H     1       1     1.4168
-	 P     6     H     1       1     1.4168
-	 P     1     H     1       2     1.4168
-	 P     2     H     1       2     1.4168
-	 P     3     H     1       2     1.4168
-	 P     4     H     1       2     1.4168
-	 P     5     H     1       2     1.4168
-	 P     6     H     1       2     1.4168
-	 P     1     H     1       3     1.4168
-	 P     2     H     1       3     1.4168
-	 P     3     H     1       3     1.4168
-	 P     4     H     1       3     1.4168
-	 P     5     H     1       3     1.4168
-	 P     6     H     1       3     1.4168
-	 P     1     Cl     1       1     2.0445
-	 P     1     Cl     2       1     2.0445
-	 P     1     Cl     3       1     2.0445
-	 P     1     Cl     4       1     2.0745
-	 P     2     Cl     1       1     2.0445
-	 P     3     Cl     1       1     2.1
-	 P     4     Cl     1       1     2.0103
-	 P     5     Cl     1       1     2.0863
-	 P     6     Cl     1       1     2.1254
-	 P     1     Cl     1       2     1.8445
-	 P     1     Cl     2       2     1.8445
-	 P     1     Cl     3       2     1.8445
-	 P     1     Cl     4       2     1.8591
-	 P     2     Cl     1       2     1.8445
-	 P     3     Cl     1       2     1.8445
-	 P     4     Cl     1       2     1.8573
-	 P     5     Cl     1       2     1.8648
-	 P     6     Cl     1       2     1.8799
-	 P     1     Cl     1       3     1.7045
-	 P     1     Cl     2       3     1.7045
-	 P     1     Cl     3       3     1.7044
-	 P     1     Cl     4       3     1.7132
-	 P     2     Cl     1       3     1.7045
-	 P     3     Cl     1       3     1.7046
-	 P     4     Cl     1       3     1.7121
-	 P     5     Cl     1       3     1.7165
-	 P     6     Cl     1       3     1.7244
-	 S     1     C     1       1     1.801
-	 S     1     C     2       1     1.801
-	 S     1     C     3       1     1.801
-	 S     1     C     4       1     1.8265
-	 S     2     C     1       1     1.805
-	 S     2     C     2       1     1.8055
-	 S     2     C     3       1     1.8052
-	 S     2     C     4       1     1.804
-	 S     3     C     1       1     1.805
-	 S     3     C     2       1     1.8053
-	 S     3     C     3       1     1.8052
-	 S     3     C     4       1     1.8042
-	 S     4     C     1       1     1.7882
-	 S     4     C     2       1     1.7875
-	 S     4     C     3       1     1.7868
-	 S     4     C     4       1     1.786
-	 S     5     C     1       1     1.779
-	 S     5     C     2       1     1.7781
-	 S     5     C     3       1     1.777
-	 S     5     C     4       1     1.7765
-	 S     6     C     1       1     1.7815
-	 S     6     C     2       1     1.78
-	 S     6     C     3       1     1.7812
-	 S     6     C     4       1     1.7808
-	 S     1     C     1       2     1.665
-	 S     1     C     2       2     1.665
-	 S     1     C     3       2     1.6701
-	 S     1     C     4       2     1.7243
-	 S     2     C     1       2     1.665
-	 S     3     C     1       2     1.665
-	 S     4     C     1       2     1.6803
-	 S     5     C     1       2     1.6889
-	 S     6     C     1       2     1.7086
-	 S     1     C     1       3     1.4584
-	 S     1     C     2       3     1.7389
-	 S     1     C     3       3     1.7187
-	 S     1     C     4       3     1.8039
-	 S     2     C     1       3     1.4584
-	 S     2     C     2       3     1.7594
-	 S     2     C     3       3     1.7203
-	 S     2     C     4       3     1.804
-	 S     3     C     1       3     1.4584
-	 S     3     C     2       3     1.7586
-	 S     3     C     3       3     1.7213
-	 S     3     C     4       3     1.8042
-	 S     4     C     1       3     1.4502
-	 S     4     C     2       3     1.737
-	 S     4     C     3       3     1.6958
-	 S     4     C     4       3     1.786
-	 S     5     C     1       3     1.4442
-	 S     5     C     2       3     1.7251
-	 S     5     C     3       3     1.6865
-	 S     5     C     4       3     1.7765
-	 S     6     C     1       3     1.4468
-	 S     6     C     2       3     1.7195
-	 S     6     C     3       3     1.6847
-	 S     6     C     4       3     1.7808
-	 S     1     N     1       1     1.7181
-	 S     1     N     2       1     1.7181
-	 S     1     N     3       1     1.652
-	 S     1     N     4       1     1.7132
-	 S     1     N     5       1     1.8397
-	 S     2     N     1       1     1.7181
-	 S     2     N     3       1     1.6536
-	 S     2     N     4       1     1.7215
-	 S     3     N     1       1     1.7181
-	 S     3     N     3       1     1.6568
-	 S     3     N     4       1     1.7302
-	 S     4     N     1       1     1.6908
-	 S     4     N     3       1     1.6347
-	 S     4     N     4       1     1.7048
-	 S     5     N     1       1     1.6742
-	 S     5     N     3       1     1.626
-	 S     5     N     4       1     1.7001
-	 S     6     N     1       1     1.6812
-	 S     6     N     3       1     1.6271
-	 S     6     N     4       1     1.7058
-	 S     1     N     1       2     1.5181
-	 S     1     N     2       2     1.5181
-	 S     1     N     3       2     1.5181
-	 S     1     N     4       2     1.5442
-	 S     1     N     5       2     1.5591
-	 S     2     N     1       2     1.5181
-	 S     2     N     3       2     1.5188
-	 S     3     N     1       2     1.5181
-	 S     3     N     3       2     1.5191
-	 S     4     N     1       2     1.5063
-	 S     4     N     3       2     1.5102
-	 S     5     N     1       2     1.4972
-	 S     5     N     3       2     1.5058
-	 S     6     N     1       2     1.5003
-	 S     6     N     3       2     1.5046
-	 S     1     N     1       3     1.6381
-	 S     1     N     2       3     1.7093
-	 S     1     N     3       3     1.6381
-	 S     1     N     4       3     1.6849
-	 S     1     N     5       3     1.7141
-	 S     2     N     1       3     1.6381
-	 S     3     N     1       3     1.6381
-	 S     4     N     1       3     1.6171
-	 S     5     N     1       3     1.607
-	 S     6     N     1       3     1.6054
-	 S     1     O     1       1     1.6632
-	 S     1     O     2       1     1.661
-	 S     1     O     3       1     1.6632
-	 S     2     O     1       1     1.6632
-	 S     2     O     2       1     1.6636
-	 S     2     O     3       1     1.6606
-	 S     3     O     1       1     1.661
-	 S     3     O     2       1     1.6638
-	 S     3     O     3       1     1.6738
-	 S     4     O     1       1     1.6179
-	 S     4     O     2       1     1.6478
-	 S     4     O     3       1     1.6549
-	 S     5     O     1       1     1.6344
-	 S     5     O     2       1     1.6399
-	 S     5     O     3       1     1.6498
-	 S     6     O     1       1     1.6331
-	 S     6     O     2       1     1.6397
-	 S     6     O     3       1     1.6488
-	 S     1     O     1       2     1.5
-	 S     1     O     2       2     1.4632
-	 S     1     O     3       2     1.5
-	 S     2     O     1       2     1.5
-	 S     3     O     1       2     1.5
-	 S     4     O     1       2     1.5008
-	 S     5     O     1       2     1.503
-	 S     6     O     1       2     1.5062
-	 S     1     O     1       3     1.3232
-	 S     1     O     2       3     1.3232
-	 S     1     O     3       3     1.661
-	 S     2     O     1       3     1.3232
-	 S     2     O     3       3     1.6592
-	 S     3     O     1       3     1.3232
-	 S     3     O     2       3     1.6638
-	 S     3     O     3       3     1.6685
-	 S     4     O     1       3     1.3194
-	 S     4     O     2       3     1.6478
-	 S     4     O     3       3     1.65
-	 S     5     O     1       3     1.3167
-	 S     5     O     2       3     1.6399
-	 S     5     O     3       3     1.6437
-	 S     6     O     1       3     1.3163
-	 S     6     O     2       3     1.6397
-	 S     6     O     3       3     1.6422
-	 S     1     P     1       1     2.0694
-	 S     1     P     2       1     2.0694
-	 S     1     P     3       1     2.0694
-	 S     1     P     4       1     1.94
-	 S     1     P     5       1     2.1158
-	 S     1     P     6       1     2.1603
-	 S     2     P     1       1     2.0994
-	 S     2     P     3       1     2.107
-	 S     2     P     4       1     2.0942
-	 S     3     P     1       1     2.0994
-	 S     3     P     3       1     2.1076
-	 S     3     P     4       1     2.0932
-	 S     4     P     1       1     2.0924
-	 S     4     P     3       1     2.0602
-	 S     4     P     4       1     2.0484
-	 S     5     P     1       1     2.0582
-	 S     5     P     3       1     2.0471
-	 S     5     P     4       1     2.0344
-	 S     6     P     1       1     2.0526
-	 S     6     P     3       1     2.0396
-	 S     6     P     4       1     2.0263
-	 S     1     P     1       2     1.8994
-	 S     1     P     2       2     1.8994
-	 S     1     P     3       2     1.8994
-	 S     1     P     4       2     1.9151
-	 S     1     P     5       2     1.9244
-	 S     1     P     6       2     1.9437
-	 S     2     P     1       2     1.8994
-	 S     3     P     1       2     1.8994
-	 S     4     P     1       2     1.8737
-	 S     5     P     1       2     1.8624
-	 S     6     P     1       2     1.8723
-	 S     1     P     1       3     1.7594
-	 S     1     P     2       3     1.7594
-	 S     1     P     3       3     1.7595
-	 S     1     P     4       3     1.7688
-	 S     1     P     5       3     1.7743
-	 S     1     P     6       3     1.7843
-	 S     2     P     1       3     1.7594
-	 S     3     P     1       3     1.7594
-	 S     4     P     1       3     1.7438
-	 S     5     P     1       3     1.7359
-	 S     6     P     1       3     1.7418
-	 S     1     S     1       1     2.05
-	 S     1     S     2       1     2.05
-	 S     1     S     3       1     2.05
-	 S     1     S     4       1     2.007
-	 S     1     S     5       1     1.9923
-	 S     1     S     6       1     1.9875
-	 S     2     S     1       1     2.05
-	 S     2     S     2       1     2.0515
-	 S     2     S     3       1     2.0496
-	 S     2     S     4       1     2.0082
-	 S     2     S     5       1     1.9947
-	 S     2     S     6       1     1.9865
-	 S     3     S     1       1     2.05
-	 S     3     S     2       1     2.0496
-	 S     3     S     3       1     2.0528
-	 S     3     S     4       1     2.0097
-	 S     3     S     5       1     1.9973
-	 S     3     S     6       1     1.9924
-	 S     4     S     1       1     2.007
-	 S     4     S     2       1     2.0082
-	 S     4     S     3       1     2.0097
-	 S     4     S     4       1     1.9769
-	 S     4     S     5       1     1.9671
-	 S     4     S     6       1     1.9605
-	 S     5     S     1       1     1.9923
-	 S     5     S     2       1     1.9947
-	 S     5     S     3       1     1.9972
-	 S     5     S     4       1     1.9671
-	 S     5     S     5       1     1.9587
-	 S     5     S     6       1     1.9559
-	 S     6     S     1       1     1.9875
-	 S     6     S     2       1     1.9866
-	 S     6     S     3       1     1.9924
-	 S     6     S     4       1     1.9606
-	 S     6     S     5       1     1.9566
-	 S     6     S     6       1     1.9493
-	 S     1     S     1       2     2.05
-	 S     1     S     2       2     2.05
-	 S     1     S     3       2     2.05
-	 S     1     S     4       2     2.007
-	 S     1     S     5       2     1.9923
-	 S     1     S     6       2     1.9875
-	 S     2     S     1       2     2.05
-	 S     2     S     2       2     2.0515
-	 S     2     S     3       2     2.0496
-	 S     2     S     4       2     2.0082
-	 S     2     S     5       2     1.9947
-	 S     2     S     6       2     1.9865
-	 S     3     S     1       2     2.05
-	 S     3     S     2       2     2.0496
-	 S     3     S     3       2     2.0528
-	 S     3     S     4       2     2.0097
-	 S     3     S     5       2     1.9973
-	 S     3     S     6       2     1.9924
-	 S     4     S     1       2     2.007
-	 S     4     S     2       2     2.0082
-	 S     4     S     3       2     2.0097
-	 S     4     S     4       2     1.9769
-	 S     4     S     5       2     1.9671
-	 S     4     S     6       2     1.9605
-	 S     5     S     1       2     1.9923
-	 S     5     S     2       2     1.9947
-	 S     5     S     3       2     1.9972
-	 S     5     S     4       2     1.9671
-	 S     5     S     5       2     1.9587
-	 S     5     S     6       2     1.9559
-	 S     6     S     1       2     1.9875
-	 S     6     S     2       2     1.9866
-	 S     6     S     3       2     1.9924
-	 S     6     S     4       2     1.9606
-	 S     6     S     5       2     1.9566
-	 S     6     S     6       2     1.9493
-	 S     1     S     1       3     2.05
-	 S     1     S     2       3     2.05
-	 S     1     S     3       3     2.05
-	 S     1     S     4       3     2.007
-	 S     1     S     5       3     1.9923
-	 S     1     S     6       3     1.9875
-	 S     2     S     1       3     2.05
-	 S     2     S     2       3     2.0515
-	 S     2     S     3       3     2.0496
-	 S     2     S     4       3     2.0082
-	 S     2     S     5       3     1.9947
-	 S     2     S     6       3     1.9865
-	 S     3     S     1       3     2.05
-	 S     3     S     2       3     2.0496
-	 S     3     S     3       3     2.0528
-	 S     3     S     4       3     2.0097
-	 S     3     S     5       3     1.9973
-	 S     3     S     6       3     1.9924
-	 S     4     S     1       3     2.007
-	 S     4     S     2       3     2.0082
-	 S     4     S     3       3     2.0097
-	 S     4     S     4       3     1.9769
-	 S     4     S     5       3     1.9671
-	 S     4     S     6       3     1.9605
-	 S     5     S     1       3     1.9923
-	 S     5     S     2       3     1.9947
-	 S     5     S     3       3     1.9972
-	 S     5     S     4       3     1.9671
-	 S     5     S     5       3     1.9587
-	 S     5     S     6       3     1.9559
-	 S     6     S     1       3     1.9875
-	 S     6     S     2       3     1.9866
-	 S     6     S     3       3     1.9924
-	 S     6     S     4       3     1.9606
-	 S     6     S     5       3     1.9566
-	 S     6     S     6       3     1.9493
-	 S     1     H     1       1     1.341
-	 S     2     H     1       1     1.341
-	 S     3     H     1       1     1.341
-	 S     4     H     1       1     1.3318
-	 S     5     H     1       1     1.3272
-	 S     6     H     1       1     1.3317
-	 S     1     H     1       2     1.341
-	 S     2     H     1       2     1.341
-	 S     3     H     1       2     1.341
-	 S     4     H     1       2     1.3318
-	 S     5     H     1       2     1.3272
-	 S     6     H     1       2     1.3317
-	 S     1     H     1       3     1.341
-	 S     2     H     1       3     1.341
-	 S     3     H     1       3     1.341
-	 S     4     H     1       3     1.3318
-	 S     5     H     1       3     1.3272
-	 S     6     H     1       3     1.3317
-	 S     1     Cl     1       1     2.031
-	 S     1     Cl     2       1     2.031
-	 S     1     Cl     3       1     2.031
-	 S     1     Cl     4       1     2.0566
-	 S     2     Cl     1       1     2.031
-	 S     3     Cl     1       1     2.031
-	 S     4     Cl     1       1     1.9985
-	 S     5     Cl     1       1     1.9855
-	 S     6     Cl     1       1     1.9827
-	 S     1     Cl     1       2     2.031
-	 S     1     Cl     2       2     2.031
-	 S     1     Cl     3       2     2.031
-	 S     1     Cl     4       2     2.0566
-	 S     2     Cl     1       2     2.031
-	 S     3     Cl     1       2     2.031
-	 S     4     Cl     1       2     1.9985
-	 S     5     Cl     1       2     1.9855
-	 S     6     Cl     1       2     1.9827
-	 S     1     Cl     1       3     2.031
-	 S     1     Cl     2       3     2.031
-	 S     1     Cl     3       3     2.031
-	 S     1     Cl     4       3     2.0566
-	 S     2     Cl     1       3     2.031
-	 S     3     Cl     1       3     2.031
-	 S     4     Cl     1       3     1.9985
-	 S     5     Cl     1       3     1.9855
-	 S     6     Cl     1       3     1.9827
-	 H     1     C     1       1     1.093
-	 H     1     C     2       1     1.093
-	 H     1     C     3       1     1.093
-	 H     1     C     4       1     1.0922
-	 H     1     C     1       2     1.083
-	 H     1     C     2       2     1.083
-	 H     1     C     3       2     1.0826
-	 H     1     C     4       2     1.0922
-	 H     1     C     1       3     1.0907
-	 H     1     C     2       3     1.0701
-	 H     1     C     3       3     1.0826
-	 H     1     C     4       3     1.0922
-	 H     1     N     1       1     1.0189
-	 H     1     N     2       1     1.0189
-	 H     1     N     3       1     1.019
-	 H     1     N     4       1     1.0268
-	 H     1     N     5       1     1.0449
-	 H     1     N     1       2     1.0189
-	 H     1     N     2       2     1.0189
-	 H     1     N     3       2     1.028
-	 H     1     N     4       2     1.0319
-	 H     1     N     5       2     1.0449
-	 H     1     N     1       3     1.0189
-	 H     1     N     2       3     1.0268
-	 H     1     N     3       3     1.0189
-	 H     1     N     4       3     1.0319
-	 H     1     N     5       3     1.0449
-	 H     1     O     1       1     0.97781
-	 H     1     O     2       1     0.969
-	 H     1     O     3       1     0.991
-	 H     1     O     1       2     0.97781
-	 H     1     O     2       2     0.987
-	 H     1     O     3       2     0.97784
-	 H     1     O     1       3     0.991
-	 H     1     O     2       3     0.97781
-	 H     1     O     3       3     0.97784
-	 H     1     P     1       1     1.4168
-	 H     1     P     2       1     1.4168
-	 H     1     P     3       1     1.415
-	 H     1     P     4       1     1.411
-	 H     1     P     5       1     1.4168
-	 H     1     P     6       1     1.4168
-	 H     1     P     1       2     1.4168
-	 H     1     P     2       2     1.4168
-	 H     1     P     3       2     1.4168
-	 H     1     P     4       2     1.4168
-	 H     1     P     5       2     1.4168
-	 H     1     P     6       2     1.4168
-	 H     1     P     1       3     1.4168
-	 H     1     P     2       3     1.4168
-	 H     1     P     3       3     1.4168
-	 H     1     P     4       3     1.4168
-	 H     1     P     5       3     1.4168
-	 H     1     P     6       3     1.4168
-	 H     1     S     1       1     1.341
-	 H     1     S     2       1     1.341
-	 H     1     S     3       1     1.341
-	 H     1     S     4       1     1.3318
-	 H     1     S     5       1     1.3335
-	 H     1     S     6       1     1.3317
-	 H     1     S     1       2     1.341
-	 H     1     S     2       2     1.341
-	 H     1     S     3       2     1.341
-	 H     1     S     4       2     1.3318
-	 H     1     S     5       2     1.3335
-	 H     1     S     6       2     1.3317
-	 H     1     S     1       3     1.341
-	 H     1     S     2       3     1.341
-	 H     1     S     3       3     1.341
-	 H     1     S     4       3     1.3318
-	 H     1     S     5       3     1.3335
-	 H     1     S     6       3     1.3317
-	 H     1     H     1       1     0.66
-	 H     1     H     1       2     0.66
-	 H     1     H     1       3     0.66
-	 H     1     Cl     1       1     1.3138
-	 H     1     Cl     2       1     1.3138
-	 H     1     Cl     3       1     1.3138
-	 H     1     Cl     4       1     1.3138
-	 H     1     Cl     1       2     1.3138
-	 H     1     Cl     2       2     1.3138
-	 H     1     Cl     3       2     1.3138
-	 H     1     Cl     4       2     1.3138
-	 H     1     Cl     1       3     1.3138
-	 H     1     Cl     2       3     1.3138
-	 H     1     Cl     3       3     1.3138
-	 H     1     Cl     4       3     1.3138
-	 Cl     1     C     1       1     1.773
-	 Cl     1     C     2       1     1.773
-	 Cl     1     C     3       1     1.773
-	 Cl     1     C     4       1     1.767
-	 Cl     2     C     1       1     1.773
-	 Cl     3     C     1       1     1.773
-	 Cl     4     C     1       1     1.7993
-	 Cl     1     C     1       2     1.72
-	 Cl     1     C     2       2     1.72
-	 Cl     1     C     3       2     1.7018
-	 Cl     1     C     4       2     1.767
-	 Cl     2     C     1       2     1.72
-	 Cl     3     C     1       2     1.72
-	 Cl     4     C     1       2     1.7425
-	 Cl     1     C     1       3     1.4231
-	 Cl     1     C     2       3     1.7739
-	 Cl     1     C     3       3     1.7018
-	 Cl     1     C     4       3     1.767
-	 Cl     2     C     1       3     1.4231
-	 Cl     3     C     1       3     1.423
-	 Cl     4     C     1       3     1.4294
-	 Cl     1     N     1       1     1.7292
-	 Cl     1     N     2       1     1.7292
-	 Cl     1     N     3       1     1.761
-	 Cl     1     N     4       1     1.725
-	 Cl     1     N     5       1     1.8244
-	 Cl     2     N     1       1     1.7291
-	 Cl     3     N     1       1     1.7292
-	 Cl     4     N     1       1     1.7485
-	 Cl     1     N     1       2     1.5292
-	 Cl     1     N     2       2     1.5292
-	 Cl     1     N     3       2     1.5292
-	 Cl     1     N     4       2     1.5515
-	 Cl     1     N     5       2     1.5638
-	 Cl     2     N     1       2     1.5292
-	 Cl     3     N     1       2     1.5292
-	 Cl     4     N     1       2     1.5376
-	 Cl     1     N     1       3     1.6492
-	 Cl     1     N     2       3     1.6956
-	 Cl     1     N     3       3     1.6492
-	 Cl     1     N     4       3     1.6884
-	 Cl     1     N     5       3     1.7114
-	 Cl     2     N     1       3     1.6492
-	 Cl     3     N     1       3     1.6492
-	 Cl     4     N     1       3     1.6631
-	 Cl     1     O     1       1     1.6843
-	 Cl     1     O     2       1     1.6843
-	 Cl     1     O     3       1     1.6843
-	 Cl     2     O     1       1     1.6843
-	 Cl     3     O     1       1     1.6843
-	 Cl     4     O     1       1     1.6998
-	 Cl     1     O     1       2     1.4843
-	 Cl     1     O     2       2     1.4843
-	 Cl     1     O     3       2     1.4843
-	 Cl     2     O     1       2     1.4843
-	 Cl     3     O     1       2     1.4844
-	 Cl     4     O     1       2     1.491
-	 Cl     1     O     1       3     1.3443
-	 Cl     1     O     2       3     1.3443
-	 Cl     1     O     3       3     1.3443
-	 Cl     2     O     1       3     1.3443
-	 Cl     3     O     1       3     1.3444
-	 Cl     4     O     1       3     1.3479
-	 Cl     1     P     1       1     2.0445
-	 Cl     1     P     2       1     2.0445
-	 Cl     1     P     3       1     2.1
-	 Cl     1     P     4       1     2.0103
-	 Cl     1     P     5       1     2.0863
-	 Cl     1     P     6       1     2.1254
-	 Cl     2     P     1       1     2.0445
-	 Cl     3     P     1       1     2.0447
-	 Cl     4     P     1       1     2.0745
-	 Cl     1     P     1       2     1.8445
-	 Cl     1     P     2       2     1.8445
-	 Cl     1     P     3       2     1.8446
-	 Cl     1     P     4       2     1.8573
-	 Cl     1     P     5       2     1.8648
-	 Cl     1     P     6       2     1.8799
-	 Cl     2     P     1       2     1.8445
-	 Cl     3     P     1       2     1.8445
-	 Cl     4     P     1       2     1.8591
-	 Cl     1     P     1       3     1.7045
-	 Cl     1     P     2       3     1.7045
-	 Cl     1     P     3       3     1.7045
-	 Cl     1     P     4       3     1.7121
-	 Cl     1     P     5       3     1.7165
-	 Cl     1     P     6       3     1.7244
-	 Cl     2     P     1       3     1.7045
-	 Cl     3     P     1       3     1.7045
-	 Cl     4     P     1       3     1.7132
-	 Cl     1     S     1       1     2.031
-	 Cl     1     S     2       1     2.031
-	 Cl     1     S     3       1     2.031
-	 Cl     1     S     4       1     1.9985
-	 Cl     1     S     5       1     1.9855
-	 Cl     1     S     6       1     1.9827
-	 Cl     2     S     1       1     2.031
-	 Cl     3     S     1       1     2.031
-	 Cl     4     S     1       1     2.0566
-	 Cl     1     S     1       2     2.031
-	 Cl     1     S     2       2     2.031
-	 Cl     1     S     3       2     2.031
-	 Cl     1     S     4       2     1.9985
-	 Cl     1     S     5       2     1.9855
-	 Cl     1     S     6       2     1.9827
-	 Cl     2     S     1       2     2.031
-	 Cl     3     S     1       2     2.031
-	 Cl     4     S     1       2     2.0566
-	 Cl     1     S     1       3     2.031
-	 Cl     1     S     2       3     2.031
-	 Cl     1     S     3       3     2.031
-	 Cl     1     S     4       3     1.9985
-	 Cl     1     S     5       3     1.9855
-	 Cl     1     S     6       3     1.9827
-	 Cl     2     S     1       3     2.031
-	 Cl     3     S     1       3     2.031
-	 Cl     4     S     1       3     2.0566
-	 Cl     1     H     1       1     1.3138
-	 Cl     2     H     1       1     1.3138
-	 Cl     3     H     1       1     1.3138
-	 Cl     4     H     1       1     1.3138
-	 Cl     1     H     1       2     1.3138
-	 Cl     2     H     1       2     1.3138
-	 Cl     3     H     1       2     1.3138
-	 Cl     4     H     1       2     1.3138
-	 Cl     1     H     1       3     1.3138
-	 Cl     2     H     1       3     1.3138
-	 Cl     3     H     1       3     1.3138
-	 Cl     4     H     1       3     1.3138
-	 Cl     1     Cl     1       1     2.02
-	 Cl     1     Cl     2       1     2.02
-	 Cl     1     Cl     3       1     2.02
-	 Cl     1     Cl     4       1     2.0439
-	 Cl     2     Cl     1       1     2.02
-	 Cl     3     Cl     1       1     2.02
-	 Cl     4     Cl     1       1     2.0439
-	 Cl     1     Cl     1       2     1.82
-	 Cl     1     Cl     2       2     1.82
-	 Cl     1     Cl     3       2     1.82
-	 Cl     1     Cl     4       2     1.8317
-	 Cl     2     Cl     1       2     1.82
-	 Cl     3     Cl     1       2     1.8201
-	 Cl     4     Cl     1       2     1.8317
-	 Cl     1     Cl     1       3     1.68
-	 Cl     1     Cl     2       3     1.68
-	 Cl     1     Cl     3       3     1.68
-	 Cl     1     Cl     4       3     1.6869
-	 Cl     2     Cl     1       3     1.68
-	 Cl     3     Cl     1       3     1.68
-	 Cl     4     Cl     1       3     1.6869
--- a/CADDSuite-1.6/data/fragments/A.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,107 +0,0 @@
-<node>A
-	<node>Names
-		<node>Adenine</node>
-		<node>Adenin</node>
-		<node>A</node>
-	</node>
-	<node>Atoms
-		<node>P<value>P 23.872 39.165 31.119</value></node>
-		<node>O1P<value>O 25.231 39.217 30.523</value></node>
-		<node>O2P<value>O 22.847 40.110 30.636</value></node>
-		<node>O5*<value>O 24.015 39.407 32.681</value></node>
-		<node>C5*<value>C 23.898 38.444 33.717</value></node>
-		<node>1H5*<value>H 23.427 37.536 33.341</value></node>
-		<node>2H5*<value>H 23.266 38.889 34.485</value></node>
-		<node>C4*<value>C 25.259 38.091 34.326</value></node>
-		<node>H4*<value>H 25.156 37.622 35.304</value></node>
-		<node>O4*<value>O 25.979 37.144 33.552</value></node>
-		<node>C3*<value>C 26.180 39.302 34.326</value></node>
-		<node>H3*<value>H 26.158 39.977 33.470</value></node>
-		<node>O3*<value>O 25.805 40.074 35.470</value></node>
-		<node>C2*<value>C 27.544 38.641 34.414</value></node>
-		<node>1H2*<value>H 28.301 39.314 34.011</value></node>
-		<node>2H2*<value>H 27.774 38.419 35.456</value></node>
-		<node>C1*<value>C 27.277 37.165 34.164</value></node>
-		<node>H1*<value>H 27.382 36.562 35.066</value></node>
-		<node>N9<value>N 28.236 36.536 33.230</value></node>
-		<node>C8<value>C 28.440 36.783 31.901</value></node>
-		<node>H8<value>H 27.912 37.594 31.421</value></node>
-		<node>N7<value>N 29.329 36.020 31.347</value></node>
-		<node>C5<value>C 29.751 35.206 32.384</value></node>
-		<node>C6<value>C 30.698 34.181 32.452</value></node>
-		<node>N6<value>N 31.417 33.777 31.410</value></node>
-		<node>1H6<value>H 32.088 33.030 31.518</value></node>
-		<node>2H6<value>H 31.292 34.217 30.509</value></node>
-		<node>N1<value>N 30.867 33.595 33.636</value></node>
-		<node>C2<value>C 30.158 33.991 34.674</value></node>
-		<node>2H<value>H 30.296 33.518 35.635</value></node>
-		<node>N3<value>N 29.245 34.933 34.744</value></node>
-		<node>C4<value>C 29.090 35.512 33.538</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>P O1P s</value></node>
-		<node>2<value>P O2P d</value></node>
-		<node>3<value>P O5* s</value></node>
-		<node>4<value>O5* C5* s</value></node>
-		<node>5<value>C5* C4* s</value></node>
-		<node>6<value>C4* O4* s</value></node>
-		<node>7<value>C4* C3* s</value></node>
-		<node>8<value>C3* O3* s</value></node>
-		<node>9<value>C3* C2* s</value></node>
-		<node>10<value>C2* C1* s</value></node>
-		<node>11<value>C1* O4* s</value></node>
-		<node>12<value>C1* N9 s</value></node>
-		<node>13<value>N9 C8 s</value></node>
-		<node>14<value>C8 N7 d</value></node>
-		<node>15<value>N7 C5 s</value></node>
-		<node>16<value>C5 C6 s</value></node>
-		<node>17<value>C5 C4 d</value></node>
-		<node>18<value>C4 N9 s</value></node>
-		<node>19<value>C6 N6 s</value></node>
-		<node>20<value>C6 N1 d</value></node>
-		<node>21<value>N1 C2 s</value></node>
-		<node>22<value>C2 N3 d</value></node>
-		<node>23<value>N3 C4 s</value></node>
-		<node>24<value>C5* 1H5* s</value></node>
-		<node>25<value>C5* 2H5* s</value></node>
-		<node>26<value>C4* H4* s</value></node>
-		<node>27<value>C1* H1* s</value></node>
-		<node>28<value>C3* H3* s</value></node>
-		<node>29<value>C2* 1H2* s</value></node>
-    <node>30<value>C2* 2H2* s</value></node>
-		<node>31<value>C8 H8 s</value></node>
-		<node>32<value>N6 1H6 s</value></node>
-		<node>33<value>N6 2H6 s</value></node>
-		<node>34<value>C2 2H s</value></node>
- 	</node>
-	<node>Connections
-		<node>5-term<value>P 3-term s 1.62 0.5</value></node>
-		<node>3-term<value>O3* 5-term s 1.62 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>NUCLEOTIDE</node>
-	</node>
-	<node>Variants
-    		<node>A-M
-      			<node>Properties
-        			<node>5_PRIME</node>
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>Default
-      			<node>Properties
-      			</node>
-    		</node>
-    		<node>A-3
-      			<node>Properties
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>A-5
-      			<node>Properties
-        			<node>5_PRIME</node>
-      			</node>
-    		</node>
- 	</node>
-</node>
-
--- a/CADDSuite-1.6/data/fragments/ACE.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,47 +0,0 @@
-<node>ACE
-	<node>Names
-		<node>ACE</node>
-		<node>acetic acid</node>
-	</node>
-	<node>Atoms
-		<node>C<value>C -0.710977 -1.12008 0.000774821</value></node>
-		<node>CH3<value>C 0.0997794 -2.40762 0.00202052</value></node>
-		<node>O<value>O -1.92224 -1.17518 0.00112378</value></node>
-		<node>1HH3<value>H -0.167239 -2.98461 0.880642</value></node>
-		<node>2HH3<value>H 1.1711 -2.24422 -0.00400307</value></node>
-		<node>3HH3<value>H -0.176322 -2.99236 -0.868617</value></node>
-		<node>OXT<value>O -0.0809243 0.0851695 -0.000720861</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>C CH3 s</value></node>
-		<node>2<value>C O d</value></node>
-		<node>3<value>C OXT s</value></node>
-		<node>4<value>CH3 1HH3 s</value></node>
-		<node>5<value>CH3 2HH3 s</value></node>
-		<node>6<value>CH3 3HH3 s</value></node>
-	</node>
-	<node>Connections
-		<node>C-term
-			<value>C N-term s 1.33 0.5
-			</value>
-		</node>
-	</node>
-	<node>Properties
-	</node>
-	<node>Variants
-		<node>ACE-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-    <node>ACE-M
-      <node>Properties
-        <node>C_TERMINAL</node>
-        <node>N_TERMINAL</node>
-      </node>
-    </node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/ALA.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,82 +0,0 @@
-<node>ALA
-	<node>Names
-		<node>Alanine</node>
-		<node>Alanin</node>
-		<node>Ala</node>
-		<node>A</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.09952427 1.425946 -0.01392276</value></node>
-		<node>3H<value>H 0.9122966 2.021833 0.09543685</value></node>
-		<node>CA<value>C -0.6343572 1.904422 -1.199327</value></node>
-		<node>HA<value>H -0.06613517 1.608824 -2.082189</value></node>
-		<node>C<value>C -0.7061328 3.434369 -1.195026</value></node>
-		<node>O<value>O 0.2770563 4.020259 -0.6877273</value></node>
-		<node>CB<value>C -2.018631 1.250585 -1.273356</value></node>
-		<node>1HB<value>H -2.525042 1.535779 -2.196084</value></node>
-		<node>2HB<value>H -1.909473 0.1656088 -1.256012</value></node>
-		<node>3HB<value>H -2.621985 1.560564 -0.4192078</value></node>
-		<node>OXT<value>O -1.554726 3.968913 -1.942107</value></node>
-		<node>1H<value>H -0.4859746 1.514033 0.8043322</value></node>
-		<node>2H<value>H 0.3756785 0.4622824 -0.137128</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>1HB CB s</value></node>
-		<node>20<value>2HB CB s</value></node>
-		<node>21<value>3HB CB s</value></node>
-		<node>22<value>OXT C s</value></node>
-		<node>23<value>1H N s</value></node>
-		<node>24<value>2H N s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT<value></value></node>
-				<node>1H<value></value></node>
-				<node>2H<value></value></node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>ALA-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>ALA-C
-			<node>Delete
-				<node>1H<value></value></node>
-				<node>2H<value></value></node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>ALA-N
-			<node>Delete
-				<node>OXT<value></value></node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/ARG.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,110 +0,0 @@
-<node>ARG
-	<node>Names
-		<node>Arginine</node>
-		<node>Arginin</node>
-		<node>Arg</node>
-		<node>R</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.04658213 1.228698 -0.008203848</value></node>
-		<node>3H<value>H 1.029144 1.468065 -0.01885969</value></node>
-		<node>CA<value>C -0.651675 1.900984 -1.120636</value></node>
-		<node>HA<value>H -0.1560273 1.589999 -2.041618</value></node>
-		<node>C<value>C -0.5384113 3.425156 -1.007164</value></node>
-		<node>O<value>O -0.4560871 4.056512 -2.083366</value></node>
-		<node>CB<value>C -2.115081 1.438444 -1.186192</value></node>
-		<node>1HB<value>H -2.126043 0.3475202 -1.20068</value></node>
-		<node>2HB<value>H -2.643967 1.778842 -0.2945162</value></node>
-		<node>CG<value>C -2.829752 1.953359 -2.443151</value></node>
-		<node>1HG<value>H -2.889884 3.042607 -2.412891</value></node>
-		<node>2HG<value>H -2.25911 1.654155 -3.324525</value></node>
-		<node>CD<value>C -4.246704 1.376451 -2.533151</value></node>
-		<node>1HD<value>H -4.174877 0.2870844 -2.574071</value></node>
-		<node>2HD<value>H -4.797596 1.672022 -1.637285</value></node>
-		<node>NE<value>N -4.940577 1.875193 -3.731703</value></node>
-		<node>HE<value>H -4.414851 2.512341 -4.314554</value></node>
-		<node>CZ<value>C -6.193176 1.546153 -4.088384</value></node>
-		<node>NH1<value>N -6.900425 0.7030471 -3.327994</value></node>
-		<node>1HH1<value>H -6.480561 0.3232263 -2.492691</value></node>
-		<node>2HH1<value>H -7.843661 0.4323652 -3.563007</value></node>
-		<node>NH2<value>N -6.730267 2.060851 -5.200565</value></node>
-		<node>1HH2<value>H -6.201764 2.698435 -5.778988</value></node>
-		<node>2HH2<value>H -7.669785 1.826959 -5.486362</value></node>
-		<node>OXT<value>O -0.796168 3.930999 0.1074273</value></node>
-		<node>1H<value>H -0.3621705 1.521632 0.867786</value></node>
-		<node>2H<value>H -0.05222332 0.2284002 -0.1067282</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>1HB CB s</value></node>
-		<node>20<value>2HB CB s</value></node>
-		<node>21<value>CG CB s</value></node>
-		<node>25<value>1HG CG s</value></node>
-		<node>26<value>2HG CG s</value></node>
-		<node>27<value>CD CG s</value></node>
-		<node>31<value>1HD CD s</value></node>
-		<node>32<value>2HD CD s</value></node>
-		<node>33<value>NE CD s</value></node>
-		<node>36<value>HE NE s</value></node>
-		<node>37<value>CZ NE s</value></node>
-		<node>40<value>NH1 CZ a</value></node>
-		<node>43<value>1HH1 NH1 s</value></node>
-		<node>44<value>2HH1 NH1 s</value></node>
-		<node>45<value>NH2 CZ a</value></node>
-		<node>48<value>1HH2 NH2 s</value></node>
-		<node>49<value>2HH2 NH2 s</value></node>
-		<node>50<value>OXT C s</value></node>
-		<node>51<value>1H N s</value></node>
-		<node>52<value>2H N s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>ARG-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>ARG-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>ARG-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/ASN.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,90 +0,0 @@
-<node>ASN
-	<node>Names
-		<node>Asparagine</node>
-		<node>Asparagin</node>
-		<node>Asn</node>
-		<node>N</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N -0.01239826 1.297873 -0.0455736</value></node>
-		<node>3H<value>H 0.8807231 1.768826 0.03701005</value></node>
-		<node>CA<value>C -0.7474616 1.91653 -1.164926</value></node>
-		<node>HA<value>H -0.1937652 1.691628 -2.077897</value></node>
-		<node>C<value>C -0.757567 3.441771 -1.010304</value></node>
-		<node>O<value>O 0.3769885 3.962902 -0.9276295</value></node>
-		<node>CB<value>C -2.149851 1.302218 -1.30196</value></node>
-		<node>1HB<value>H -2.042859 0.2235991 -1.423685</value></node>
-		<node>2HB<value>H -2.723301 1.490943 -0.3934487</value></node>
-		<node>CG<value>C -2.91901 1.84635 -2.50453</value></node>
-		<node>OD1<value>O -2.442698 2.721974 -3.218464</value></node>
-		<node>ND2<value>N -4.125435 1.339006 -2.736042</value></node>
-		<node>1HD2<value>H -4.50376 0.6180301 -2.140929</value></node>
-		<node>2HD2<value>H -4.647904 1.686222 -3.525954</value></node>
-		<node>1H<value>H -0.5352049 1.417775 0.8102037</value></node>
-		<node>2H<value>H 0.1272759 0.3139404 -0.2256562</value></node>
-		<node>OXT<value>O -1.806735 3.963976 -0.572751</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>1HB CB s</value></node>
-		<node>20<value>2HB CB s</value></node>
-		<node>21<value>CG CB s</value></node>
-		<node>24<value>OD1 CG d</value></node>
-		<node>25<value>ND2 CG s</value></node>
-		<node>28<value>1HD2 ND2 s</value></node>
-		<node>29<value>2HD2 ND2 s</value></node>
-		<node>30<value>1H N s</value></node>
-		<node>31<value>2H N s</value></node>
-		<node>32<value>OXT C s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>ASN-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>ASN-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>ASN-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/ASP.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,86 +0,0 @@
-<node>ASP
-	<node>Names
-		<node>Aspartate</node>
-		<node>Aspartat</node>
-		<node>Asp</node>
-		<node>D</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.1006113 1.231053 -0.1065504</value></node>
-		<node>3H<value>H 0.7826706 1.919109 0.1901606</value></node>
-		<node>CA<value>C -0.6776782 1.854581 -1.196471</value></node>
-		<node>HA<value>H -0.140641 1.67647 -2.129506</value></node>
-		<node>C<value>C -0.7684437 3.377808 -1.00658</value></node>
-		<node>O<value>O -0.1755398 3.814352 0.008837678</value></node>
-		<node>CB<value>C -2.059715 1.201639 -1.304611</value></node>
-		<node>1HB<value>H -1.947421 0.1437317 -1.541582</value></node>
-		<node>2HB<value>H -2.583309 1.296861 -0.3531539</value></node>
-		<node>CG<value>C -2.895658 1.868856 -2.384729</value></node>
-		<node>OD1<value>O -2.861295 1.365629 -3.526181</value></node>
-		<node>OD2<value>O -3.508188 2.905267 -2.052321</value></node>
-		<node>OXT<value>O -0.9198192 4.048685 -2.051676</value></node>
-		<node>1H<value>H -0.5109496 1.02733 0.6709606</value></node>
-		<node>2H<value>H 0.5472904 0.3836241 -0.4264945</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>1HB CB s</value></node>
-		<node>20<value>2HB CB s</value></node>
-		<node>21<value>CG CB s</value></node>
-		<node>24<value>OD1 CG a</value></node>
-		<node>25<value>OD2 CG a</value></node>
-		<node>26<value>OXT C s</value></node>
-		<node>27<value>1H N s</value></node>
-		<node>28<value>2H N s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>ASP-M
-			<node>Properties
-				<node>N_TERMINAL</node>
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>ASP-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>ASP-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Benzene-Skeleton.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,23 +0,0 @@
-<node>Benzene-Skeleton
-	<node>Names
-		<node>Benzene-Skeleton</node>
-	</node>
-	<node>Atoms
-		<node>C1<value>C 0.066248 -1.287634 0.144514</value></node>
-		<node>C2<value>C 0.057081 -0.613884 1.337852</value></node>
-		<node>C3<value>C 0.045766 0.796088 1.307799</value></node>
-		<node>C4<value>C 0.054862 1.462219 0.071058</value></node>
-		<node>C5<value>C 0.073086 0.728404 -1.129738</value></node>
-		<node>C6<value>C 0.091744 -0.671622 -1.107443</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>C1 C2 s</value></node>
-		<node>2<value>C2 C3 d</value></node>
-		<node>3<value>C3 C4 s</value></node>
-		<node>4<value>C4 C5 d</value></node>
-		<node>5<value>C5 C6 s</value></node>
-		<node>6<value>C6 C1 d</value></node>
-	</node>
-	<node>Properties
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/C.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,102 +0,0 @@
-<node>C
-	<node>Names
-		<node>Cytosine</node>
-		<node>Cytosin</node>
-		<node>C</node>
-	</node>
-	<node>Atoms
-		<node>P<value>P 15.644 29.327 35.222</value></node>
-		<node>O1P<value>O 15.393 28.440 36.382</value></node>
-		<node>O2P<value>O 14.638 30.335 34.831</value></node>
-		<node>O5*<value>O 15.947 28.383 33.968</value></node>
-		<node>C5*<value>C 16.069 28.915 32.657</value></node>
-		<node>1H5*<value>H 16.821 29.704 32.690</value></node>
-		<node>2H5*<value>H 15.119 29.333 32.322</value></node>
-		<node>C4*<value>C 16.513 27.844 31.682</value></node>
-		<node>H4*<value>H 16.609 28.228 30.666</value></node>
-		<node>O4*<value>O 17.830 27.370 32.014</value></node>
-		<node>C3*<value>C 15.542 26.637 31.746</value></node>
-		<node>H3*<value>H 14.654 26.736 32.370</value></node>
-		<node>O3*<value>O 15.186 26.233 30.429</value></node>
-		<node>C2*<value>C 16.448 25.569 32.322</value></node>
-		<node>1H2*<value>H 16.102 25.297 33.319</value></node>
-		<node>2H2*<value>H 16.428 24.689 31.678</value></node>
-		<node>C1*<value>C 17.781 25.967 31.722</value></node>
-		<node>H1*<value>H 17.935 25.853 30.649</value></node>
-		<node>N1<value>N 18.940 25.252 32.322</value></node>
-		<node>C6<value>C 18.970 24.882 33.637</value></node>
-		<node>H6<value>H 18.141 25.127 34.285</value></node>
-		<node>C5<value>C 20.022 24.211 34.147</value></node>
-		<node>H5<value>H 20.029 23.926 35.199</value></node>
-		<node>C4<value>C 21.100 23.907 33.243</value></node>
-		<node>N4<value>N 22.167 23.241 33.694</value></node>
-		<node>1H4<value>H 22.908 23.042 33.037</value></node>
-		<node>2H4<value>H 22.216 22.954 34.661</value></node>
-		<node>N3<value>N 21.059 24.280 31.953</value></node>
-		<node>C2<value>C 19.992 24.955 31.461</value></node>
-		<node>O2<value>O 19.963 25.291 30.279</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>P O1P s</value></node>
-		<node>2<value>P O2P d</value></node>
-		<node>3<value>P O5* s</value></node>
-		<node>4<value>O5* C5* s</value></node>
-		<node>5<value>C5* C4* s</value></node>
-		<node>6<value>C4* O4* s</value></node>
-		<node>7<value>C4* C3* s</value></node>
-		<node>8<value>C3* O3* s</value></node>
-		<node>9<value>C3* C2* s</value></node>
-		<node>10<value>C2* C1* s</value></node>
-		<node>11<value>C1* O4* s</value></node>
-		<node>12<value>C1* N1 s</value></node>
-		<node>13<value>N1 C6 s</value></node>
-		<node>14<value>C6 C5 d</value></node>
-		<node>15<value>C5 C4 s</value></node>
-		<node>16<value>C4 N4 s</value></node>
-		<node>17<value>C4 N3 d</value></node>
-		<node>18<value>N3 C2 s</value></node>
-		<node>19<value>C2 O2 d</value></node>
-		<node>20<value>C2 N1 s</value></node>
-		<node>21<value>C5* 1H5* s</value></node>
-		<node>22<value>C5* 2H5* s</value></node>
-		<node>23<value>C4* H4* s</value></node>
-		<node>24<value>C1* H1* s</value></node>
-		<node>25<value>C3* H3* s</value></node>
-		<node>26<value>C2* 1H2* s</value></node>
-    <node>27<value>C2* 2H2* s</value></node>
-		<node>28<value>C6 H6 s</value></node>
-		<node>29<value>C5 H5 s</value></node>
-		<node>30<value>N4 1H4 s</value></node>
-		<node>31<value>N4 2H4 s</value></node>
- 	</node>
-	<node>Connections
-		<node>5-term<value>P 3-term s 1.62 0.5</value></node>
-		<node>3-term<value>O3* 5-term s 1.62 0.5</value></node>
-	</node>
-	<node>Properties
-    		<node>NUCLEOTIDE</node>
-  	</node>
-  	<node>Variants
-    		<node>C-M
-      			<node>Properties
-        			<node>5_PRIME</node>
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>Default
-      			<node>Properties
-      			</node>
-    		</node>
-    		<node>C-3
-      			<node>Properties
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>C-5
-      			<node>Properties
-        			<node>5_PRIME</node>
-      			</node>
-    		</node>
-  	</node>
-</node>
-
--- a/CADDSuite-1.6/data/fragments/CA.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,18 +0,0 @@
-<node>CA
-	<node>Names
- 		<node>Calcium ion</node>
- 		<node>Ca2+</node>
-	</node>
-	<node>Atoms
-		<node>CA<value>Ca 0.0 0.0 0.0</value></node>
-	</node>
-	<node>Bonds
-	</node>
-	<node>Connections
-	</node>
-	<node>Properties
-	</node>
-	<node>Variants
-		<node>Default</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/CYS.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,123 +0,0 @@
-<node>CYS
-	<node>Names
-		<node>Cysteine</node>
-		<node>Cystein</node>
-		<node>Cys</node>
-		<node>C</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.02405081 1.288152 -0.04523527</value></node>
-		<node>3H<value>H 0.9139157 1.764642 0.02587458</value></node>
-		<node>CA<value>C -0.7231978 1.84877 -1.18869</value></node>
-		<node>HA<value>H -0.1383485 1.663318 -2.090963</value></node>
-		<node>C<value>C -0.8891953 3.364114 -1.049031</value></node>
-		<node>O<value>O 0.1143772 4.039036 -1.368143</value></node>
-		<node>CB<value>C -2.074845 1.154028 -1.367605</value></node>
-		<node>1HB<value>H -1.930864 0.09969049 -1.603445</value></node>
-		<node>2HB<value>H -2.672614 1.244251 -0.4604313</value></node>
-		<node>SG<value>S -2.936402 1.968095 -2.733035</value></node>
-		<node>HG<value>H -4.084388 1.292503 -2.621688</value></node>
-		<node>1H<value>H -0.5030248 1.428972 0.8047693</value></node>
-		<node>2H<value>H 0.1769028 0.3003187 -0.1898637</value></node>
-		<node>OXT<value>O -1.790595 3.760744 -0.2774832</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>1HB CB s</value></node>
-		<node>20<value>2HB CB s</value></node>
-		<node>21<value>SG CB s</value></node>
-		<node>25<value>HG SG s</value></node>
-		<node>28<value>1H N s</value></node>
-		<node>29<value>2H N s</value></node>
-		<node>30<value>OXT C s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-		<node>S-term<value>SG S-term s 2.05 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>CYS-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>CYS-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>CYS-S
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-				<node>HG</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>HAS_SSBOND</node>
-			</node>
-		</node>
-		<node>CYS-CS
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-				<node>HG</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>HAS_SSBOND</node>
-			</node>
-		</node>
-		<node>CYS-NS
-			<node>Delete
-				<node>OXT</node>
-				<node>HG</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-				<node>HAS_SSBOND</node>
-			</node>
-		</node>
-		<node>CYS-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Editing-Fragments.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,47 +0,0 @@
-<node>Fragments
-	<node>#include:ALA<value>fragments/ALA.db:/ALA</value></node>
-	<node>#include:ARG<value>fragments/ARG.db:/ARG</value></node>
-	<node>#include:ASP<value>fragments/ASP.db:/ASP</value></node>
-	<node>#include:ASN<value>fragments/ASN.db:/ASN</value></node>
-	<node>#include:CYS<value>fragments/CYS.db:/CYS</value></node>
-	<node>#include:GLN<value>fragments/GLN.db:/GLN</value></node>
-	<node>#include:GLU<value>fragments/GLU.db:/GLU</value></node>
-	<node>#include:GLY<value>fragments/GLY.db:/GLY</value></node>
-	<node>#include:HIS<value>fragments/HIS.db:/HIS</value></node>
-	<node>#include:ILE<value>fragments/ILE.db:/ILE</value></node>
-	<node>#include:LEU<value>fragments/LEU.db:/LEU</value></node>
-	<node>#include:LYS<value>fragments/LYS.db:/LYS</value></node>
-	<node>#include:MET<value>fragments/MET.db:/MET</value></node>
-	<node>#include:PHE<value>fragments/PHE.db:/PHE</value></node>
-	<node>#include:PRO<value>fragments/PRO.db:/PRO</value></node>
-	<node>#include:SER<value>fragments/SER.db:/SER</value></node>
-	<node>#include:THR<value>fragments/THR.db:/THR</value></node>
-	<node>#include:TRP<value>fragments/TRP.db:/TRP</value></node>
-	<node>#include:TYR<value>fragments/TYR.db:/TYR</value></node>
-	<node>#include:VAL<value>fragments/VAL.db:/VAL</value></node>
-	<node>#include:PCA<value>fragments/PCA.db:/PCA</value></node>
-	<node>#include:ACE<value>fragments/ACE.db:/ACE</value></node>
-	<node>#include:NME<value>fragments/NME.db:/NME</value></node>
-	<node>#include:CA<value>fragments/CA.db:/CA</value></node>
-	<node>#include:MG<value>fragments/MG.db:/MG</value></node>
-	<node>#include:ZN<value>fragments/ZN.db:/ZN</value></node>
-	<node>#include:HOH<value>fragments/HOH.db:/HOH</value></node>
-	<node>#include:A<value>fragments/A.db:/A</value></node>
-	<node>#include:C<value>fragments/C.db:/C</value></node>
-	<node>#include:G<value>fragments/G.db:/G</value></node>
-	<node>#include:T<value>fragments/T.db:/T</value></node>
-	<node>#include:U<value>fragments/U.db:/U</value></node>
-	<node>#include:Pyrrole-Skeleton<value>fragments/Pyrrole-Skeleton.db:/Pyrrole-Skeleton</value></node>
-	<node>#include:Benzene-Skeleton<value>fragments/Benzene-Skeleton.db:/Benzene-Skeleton</value></node>
-	<node>#include:Indole-Skeleton<value>fragments/Indole-Skeleton.db:/Indole-Skeleton</value></node>
-</node>
-<node>Names
-	<node>#include:Discover<value>fragments/Names.Discover.db:/Discover</value></node>
-	<node>#include:Amber<value>fragments/Names.Amber.db:/Amber</value></node>
-	<node>#include:CHARMM<value>fragments/Names.CHARMM.db:/CHARMM</value></node>
-	<node>#include:XPLOR<value>fragments/Names.XPLOR.db:/XPLOR</value></node>
-	<node>#include:Star<value>fragments/Names.Star.db:/Star</value></node>
-</node>
-<node>Defaults
-	<node>Naming<value>PDB</value></node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Fragments.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,46 +0,0 @@
-<node>Fragments
-	<node>#include:ALA<value>fragments/ALA.db:/ALA</value></node>
-	<node>#include:ARG<value>fragments/ARG.db:/ARG</value></node>
-	<node>#include:ASP<value>fragments/ASP.db:/ASP</value></node>
-	<node>#include:ASN<value>fragments/ASN.db:/ASN</value></node>
-	<node>#include:CYS<value>fragments/CYS.db:/CYS</value></node>
-	<node>#include:GLN<value>fragments/GLN.db:/GLN</value></node>
-	<node>#include:GLU<value>fragments/GLU.db:/GLU</value></node>
-	<node>#include:GLY<value>fragments/GLY.db:/GLY</value></node>
-	<node>#include:HIS<value>fragments/HIS.db:/HIS</value></node>
-	<node>#include:ILE<value>fragments/ILE.db:/ILE</value></node>
-	<node>#include:LEU<value>fragments/LEU.db:/LEU</value></node>
-	<node>#include:LYS<value>fragments/LYS.db:/LYS</value></node>
-	<node>#include:MET<value>fragments/MET.db:/MET</value></node>
-	<node>#include:MSE<value>fragments/MSE.db:/MSE</value></node>
-	<node>#include:PHE<value>fragments/PHE.db:/PHE</value></node>
-	<node>#include:PRO<value>fragments/PRO.db:/PRO</value></node>
-	<node>#include:SER<value>fragments/SER.db:/SER</value></node>
-	<node>#include:THR<value>fragments/THR.db:/THR</value></node>
-	<node>#include:TRP<value>fragments/TRP.db:/TRP</value></node>
-	<node>#include:TYR<value>fragments/TYR.db:/TYR</value></node>
-	<node>#include:VAL<value>fragments/VAL.db:/VAL</value></node>
-	<node>#include:PCA<value>fragments/PCA.db:/PCA</value></node>
-	<node>#include:ACE<value>fragments/ACE.db:/ACE</value></node>
-	<node>#include:NME<value>fragments/NME.db:/NME</value></node>
-	<node>#include:CA<value>fragments/CA.db:/CA</value></node>
-	<node>#include:MG<value>fragments/MG.db:/MG</value></node>
-	<node>#include:ZN<value>fragments/ZN.db:/ZN</value></node>
-	<node>#include:HOH<value>fragments/HOH.db:/HOH</value></node>
-	<node>#include:A<value>fragments/A.db:/A</value></node>
-	<node>#include:C<value>fragments/C.db:/C</value></node>
-	<node>#include:G<value>fragments/G.db:/G</value></node>
-	<node>#include:T<value>fragments/T.db:/T</value></node>
-	<node>#include:U<value>fragments/U.db:/U</value></node>
-</node>
-<node>Names
-	<node>#include:Discover<value>fragments/Names.Discover.db:/Discover</value></node>
-	<node>#include:Amber<value>fragments/Names.Amber.db:/Amber</value></node>
-	<node>#include:CHARMM<value>fragments/Names.CHARMM.db:/CHARMM</value></node>
-	<node>#include:XPLOR<value>fragments/Names.XPLOR.db:/XPLOR</value></node>
-	<node>#include:Star<value>fragments/Names.Star.db:/Star</value></node>
-	<node>#include:DNA<value>fragments/Names.DNA.db:/DNA</value></node>
-</node>
-<node>Defaults
-	<node>Naming<value>PDB</value></node>
-</node>
--- a/CADDSuite-1.6/data/fragments/G.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,107 +0,0 @@
-<node>G
-	<node>Names
-		<node>Guanine</node>
-		<node>Guanin</node>
-		<node>G</node>
-	</node>
-	<node>Atoms
-		<node>P<value>P 32.612 26.662 40.051</value></node>
-		<node>O1P<value>O 33.579 26.377 41.135</value></node>
-		<node>O2P<value>O 32.257 25.612 39.055</value></node>
-		<node>O5*<value>O 31.233 27.248 40.656</value></node>
-		<node>C5*<value>C 31.159 28.416 41.468</value></node>
-		<node>1H5*<value>H 32.062 29.003 41.301</value></node>
-		<node>2H5*<value>H 31.095 28.140 42.520</value></node>
-		<node>C4*<value>C 29.940 29.254 41.095</value></node>
-		<node>H4*<value>H 29.785 30.090 41.777</value></node>
-		<node>O4*<value>O 30.102 29.870 39.801</value></node>
-		<node>C3*<value>C 28.712 28.348 41.021</value></node>
-		<node>O3*<value>O 27.645 28.918 41.772</value></node>
-		<node>H3*<value>H 28.886 27.326 41.358</value></node>
-		<node>C2*<value>C 28.364 28.341 39.559</value></node>
-		<node>1H2*<value>H 28.348 27.314 39.193</value></node>
-		<node>2H2*<value>H 27.382 28.792 39.416</value></node>
-		<node>C1*<value>C 28.928 29.637 39.018</value></node>
-		<node>H1*<value>H 28.284 30.517 39.013</value></node>
-		<node>N9<value>N 29.311 29.477 37.601</value></node>
-		<node>C8<value>C 30.238 28.616 37.067</value></node>
-		<node>H8<value>H 30.771 27.925 37.703</value></node>
-		<node>N7<value>N 30.381 28.736 35.780</value></node>
-		<node>C5<value>C 29.485 29.746 35.436</value></node>
-		<node>C6<value>C 29.204 30.305 34.166</value></node>
-		<node>O6<value>O 29.745 30.037 33.101</value></node>
-		<node>N1<value>N 28.225 31.296 34.247</value></node>
-		<node>1H<value>H 27.948 31.750 33.400</value></node>
-		<node>C2<value>C 27.605 31.699 35.418</value></node>
-		<node>N2<value>N 26.693 32.662 35.319</value></node>
-		<node>1H2<value>H 26.407 33.145 34.479</value></node>
-		<node>2H2<value>H 26.252 32.956 36.179</value></node>
-		<node>N3<value>N 27.881 31.170 36.610</value></node>
-		<node>C4<value>C 28.823 30.204 36.543</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>P O1P s</value></node>
-		<node>2<value>P O2P d</value></node>
-		<node>3<value>P O5* s</value></node>
-		<node>4<value>O5* C5* s</value></node>
-		<node>5<value>C5* C4* s</value></node>
-		<node>6<value>C4* O4* s</value></node>
-		<node>7<value>C4* C3* s</value></node>
-		<node>8<value>C3* O3* s</value></node>
-		<node>9<value>C3* C2* s</value></node>
-		<node>10<value>C2* C1* s</value></node>
-		<node>11<value>C1* O4* s</value></node>
-		<node>12<value>C1* N9 s</value></node>
-		<node>13<value>N9 C8 s</value></node>
-		<node>14<value>C8 N7 d</value></node>
-		<node>15<value>N7 C5 s</value></node>
-		<node>16<value>C5 C4 d</value></node>
-		<node>17<value>C4 N9 s</value></node>
-		<node>18<value>C5 C6 s</value></node>
-		<node>19<value>C6 O6 d</value></node>
-		<node>20<value>C6 N1 s</value></node>
-		<node>21<value>N1 C2 s</value></node>
-		<node>22<value>C2 N2 s</value></node>
-		<node>23<value>C2 N3 d</value></node>
-		<node>24<value>N3 C4 s</value></node>
-		<node>25<value>C5* 1H5* s</value></node>
-		<node>26<value>C5* 2H5* s</value></node>
-		<node>27<value>C4* H4* s</value></node>
-		<node>28<value>C1* H1* s</value></node>
-		<node>29<value>C3* H3* s</value></node>
-		<node>30<value>C2* 1H2* s</value></node>
-	        <node>31<value>C2* 2H2* s</value></node>
-		<node>32<value>C8 H8 s</value></node>
-		<node>33<value>N1 1H s</value></node>
-		<node>34<value>N2 1H2 s</value></node>
-		<node>35<value>N2 2H2 s</value></node>
- 	</node>
-	<node>Connections
-    		<node>5-term<value>P 3-term s 1.62 0.5</value></node>
-    		<node>3-term<value>O3* 5-term s 1.62 0.5</value></node>
-	</node>
-  	<node>Properties
-    		<node>NUCLEOTIDE</node>
-  		</node>
-  	<node>Variants
-    		<node>G-M
-      			<node>Properties
-        			<node>5_PRIME</node>
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>Default
-      			<node>Properties
-      			</node>
-    		</node>
-    		<node>G-5
-      		<node>Properties
-        		<node>5_PRIME</node>
-      		</node>
-    		<node>G-3
-      			<node>Properties
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-  	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/GLN.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,96 +0,0 @@
-<node>GLN
-	<node>Names
-		<node>Glutamine</node>
-		<node>Glutamin</node>
-		<node>Gln</node>
-		<node>Q</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N -1.694353 -0.2940789 3.487573</value></node>
-		<node>3H<value>H -1.993324 -0.7771879 2.60663</value></node>
-		<node>CA<value>C -1.339968 1.106833 3.061471</value></node>
-		<node>HA<value>H -2.035373 1.840381 3.535663</value></node>
-		<node>C<value>C -1.613526 1.110178 1.459362</value></node>
-		<node>O<value>O -1.452083 2.138383 0.8146671</value></node>
-		<node>CB<value>C 0.1053884 1.466314 3.38408</value></node>
-		<node>2HB<value>H 0.4078564 1.068117 4.376333</value></node>
-		<node>1HB<value>H 0.7844938 0.9955081 2.644168</value></node>
-		<node>CG<value>C 0.2953307 2.976142 3.377398</value></node>
-		<node>2HG<value>H -0.08479181 3.405704 2.425381</value></node>
-		<node>1HG<value>H -0.3113416 3.443596 4.179154</value></node>
-		<node>CD<value>C 1.757013 3.318817 3.588054</value></node>
-		<node>OE1<value>O 2.263759 3.493683 4.689262</value></node>
-		<node>NE2<value>N 2.607646 3.349533 2.459146</value></node>
-		<node>2HE2<value>H 3.553186 3.659591 2.602335</value></node>
-		<node>1HE2<value>H 2.182977 3.3032491 1.543895</value></node>
-		<node>OXT<value>O -2.00241 -0.02523248 1.056456</value></node>
-		<node>2H<value>H -2.440811 -0.2844597 4.149324</value></node>
-		<node>1H<value>H -0.9086809 -0.7656706 3.887856</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>3H N s</value></node>
-		<node>2<value>CA N s</value></node>
-		<node>3<value>HA CA s</value></node>
-		<node>4<value>C CA s</value></node>
-		<node>5<value>O C d</value></node>
-		<node>6<value>CB CA s</value></node>
-		<node>7<value>2HB CB s</value></node>
-		<node>8<value>1HB CB s</value></node>
-		<node>9<value>CG CB s</value></node>
-		<node>10<value>2HG CG s</value></node>
-		<node>11<value>1HG CG s</value></node>
-		<node>12<value>CD CG s</value></node>
-		<node>13<value>OE1 CD d</value></node>
-		<node>14<value>NE2 CD s</value></node>
-		<node>15<value>2HE2 NE2 s</value></node>
-		<node>16<value>1HE2 NE2 s</value></node>
-		<node>17<value>OXT C s</value></node>
-		<node>18<value>2H N s</value></node>
-		<node>19<value>1H N s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>GLN-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>GLN-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>GLN-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/GLU.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,92 +0,0 @@
-<node>GLU
-	<node>Names
-		<node>Glutamate</node>
-		<node>Glutamat</node>
-		<node>Glu</node>
-		<node>Q</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.09036078 1.20944 -0.09877955</value></node>
-		<node>3H<value>H 0.992178 1.663159 -0.02552702</value></node>
-		<node>CA<value>C -0.6644503 1.887128 -1.167784</value></node>
-		<node>HA<value>H -0.1401839 1.690991 -2.10393</value></node>
-		<node>C<value>C -0.6415405 3.403009 -0.9416856</value></node>
-		<node>O<value>O 0.5018099 3.910433 -0.8834405</value></node>
-		<node>CB<value>C -2.078524 1.299661 -1.288965</value></node>
-		<node>1HB<value>H -2.006071 0.2127525 -1.352877</value></node>
-		<node>2HB<value>H -2.670931 1.54428 -0.4052964</value></node>
-		<node>CG<value>C -2.807634 1.790975 -2.546677</value></node>
-		<node>1HG<value>H -2.881274 2.877187 -2.559357</value></node>
-		<node>2HG<value>H -2.268831 1.463546 -3.436255</value></node>
-		<node>CD<value>C -4.223983 1.236637 -2.597517</value></node>
-		<node>OE1<value>O -5.044554 1.733033 -1.797006</value></node>
-		<node>OE2<value>O -4.450723 0.3260741 -3.421581</value></node>
-		<node>1H<value>H -0.4043283 1.301303 0.7769806</value></node>
-		<node>2H<value>H 0.2085563 0.2320959 -0.3244812</value></node>
-		<node>OXT<value>O -1.674247 3.928742 -0.470977</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>1HB CB s</value></node>
-		<node>20<value>2HB CB s</value></node>
-		<node>21<value>CG CB s</value></node>
-		<node>25<value>1HG CG s</value></node>
-		<node>26<value>2HG CG s</value></node>
-		<node>27<value>CD CG s</value></node>
-		<node>30<value>OE1 CD a</value></node>
-		<node>31<value>OE2 CD a</value></node>
-		<node>32<value>1H N s</value></node>
-		<node>33<value>2H N s</value></node>
-		<node>34<value>OXT C s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>GLU-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>GLU-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>GLU-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/GLY.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,76 +0,0 @@
-<node>GLY
-	<node>Names
-		<node>Glycine</node>
-		<node>Glycin</node>
-		<node>Gly</node>
-		<node>G</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.09000722 1.216287 -0.1108443</value></node>
-		<node>3H<value>H 0.8807056 1.803007 0.1270226</value></node>
-		<node>CA<value>C -0.6332095 1.869306 -1.215941</value></node>
-		<node>1HA<value>H -0.02850649 1.801736 -2.120623</value></node>
-		<node>2HA<value>H -1.579168 1.352425 -1.380715</value></node>
-		<node>C<value>C -0.8818576 3.344497 -0.910938</value></node>
-		<node>O<value>O 0.06351577 3.962237 -0.3713815</value></node>
-		<node>1H<value>H -0.5183882 1.138782 0.691625</value></node>
-		<node>2H<value>H 0.4027565 0.2984461 -0.3934918</value></node>
-		<node>OXT<value>O -1.901015 3.866009 -1.413833</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>1HA CA s</value></node>
-		<node>11<value>2HA CA s</value></node>
-		<node>12<value>C CA s</value></node>
-		<node>15<value>O C d</value></node>
-		<node>16<value>1H N s</value></node>
-		<node>17<value>2H N s</value></node>
-		<node>18<value>OXT C s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>GLY-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>GLY-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>GLY-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/HIS.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,99 +0,0 @@
-<node>HIS
-	<node>Names
-		<node>Histidine</node>
-		<node>Histidin</node>
-		<node>His</node>
-		<node>H</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.2528806 1.616447 -0.2212145</value></node>
-		<node>3H<value>H 0.7991534 2.328624 0.245802</value></node>
-		<node>CA<value>C -0.9251888 2.215651 -0.8776516</value></node>
-		<node>HA<value>H -0.5465931 2.966134 -1.573552</value></node>
-		<node>C<value>C -1.833067 2.919479 0.1419996</value></node>
-		<node>O<value>O -2.654072 3.735267 -0.3389743</value></node>
-		<node>CB<value>C -1.677425 1.144471 -1.688265</value></node>
-		<node>1HB<value>H -0.9314069 0.53022 -2.195623</value></node>
-		<node>2HB<value>H -2.228334 0.4977131 -1.00345</value></node>
-		<node>CG<value>C -2.625881 1.668474 -2.74672</value></node>
-		<node>ND1<value>N -3.385668 2.821612 -2.671887</value></node>
-		<node>HD1<value>H -3.38348 3.467654 -1.88095</value></node>
-		<node>CD2<value>C -2.893428 1.068907 -3.947961</value></node>
-		<node>HD2<value>H -2.46763 0.1453506 -4.317409</value></node>
-		<node>CE1<value>C -4.09971 2.924621 -3.807559</value></node>
-		<node>HE1<value>H -4.788648 3.724259 -4.045286</value></node>
-		<node>NE2<value>N -3.815619 1.869323 -4.597533</value></node>
-		<node>HE2<value>H -4.210977 1.69118 -5.511979</value></node>
-		<node>1H<value>H -0.05550323 0.9331897 0.4557269</value></node>
-		<node>2H<value>H 0.827899 1.162407 -0.9164186</value></node>
-		<node>OXT<value>O -1.921441 2.400639 1.276749</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>1HB CB s</value></node>
-		<node>20<value>2HB CB s</value></node>
-		<node>21<value>CG CB s</value></node>
-		<node>24<value>ND1 CG a</value></node>
-		<node>27<value>HD1 ND1 s</value></node>
-		<node>28<value>CD2 CG a</value></node>
-		<node>31<value>HD2 CD2 s</value></node>
-		<node>32<value>CE1 ND1 a</value></node>
-		<node>35<value>HE1 CE1 s</value></node>
-		<node>36<value>NE2 CE1 a</value></node>
-		<node>37<value>NE2 CD2 a</value></node>
-		<node>39<value>HE2 NE2 s</value></node>
-		<node>40<value>1H N s</value></node>
-		<node>41<value>2H N s</value></node>
-		<node>42<value>OXT C s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>HIS-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>HIS-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>HIS-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/HOH.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,21 +0,0 @@
-<node>HOH
-	<node>Names
- 		<node>Water</node>
-	</node>
-	<node>Atoms
-		<node>O <value>O  15.118 9.944 8.582</value></node>
-		<node>1H<value>H  15.211 9.386 7.809</value></node>
-		<node>2H<value>H  14.173 9.992 8.730</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>1H O s</value></node>
-		<node>2<value>2H O s</value></node>
-	</node>
-	<node>Connections
-	</node>
-	<node>Properties
-	</node>
-	<node>Variants
-		<node>Default</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/ILE.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,100 +0,0 @@
-<node>ILE
-	<node>Names
-		<node>Isoleucine</node>
-		<node>Isoleucin</node>
-		<node>Ile</node>
-		<node>I</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.1219419 1.159209 -0.1919851</value></node>
-		<node>3H<value>H 0.9740559 1.689959 -0.04711162</value></node>
-		<node>CA<value>C -0.7030041 1.935257 -1.138673</value></node>
-		<node>HA<value>H -0.2842833 1.745549 -2.127681</value></node>
-		<node>C<value>C -0.5392811 3.43721 -0.8683466</value></node>
-		<node>O<value>O 0.4636989 3.750649 -0.1867381</value></node>
-		<node>CB<value>C -2.165631 1.439687 -1.121375</value></node>
-		<node>HB<value>H -2.124804 0.349284 -1.14618</value></node>
-		<node>CG1<value>C -2.945574 1.890833 -2.370761</value></node>
-		<node>1HG1<value>H -3.189406 2.951118 -2.312008</value></node>
-		<node>2HG1<value>H -2.330654 1.72068 -3.255403</value></node>
-		<node>CG2<value>C -2.890608 1.852801 0.1693949</value></node>
-		<node>1HG2<value>H -3.851115 1.343782 0.2388784</value></node>
-		<node>2HG2<value>H -2.299751 1.573039 1.041283</value></node>
-		<node>3HG2<value>H -3.060911 2.929328 0.1868919</value></node>
-		<node>CD1<value>C -4.249351 1.108805 -2.558935</value></node>
-		<node>1HD1<value>H -4.709754 1.403511 -3.502415</value></node>
-		<node>2HD1<value>H -4.043807 0.03831363 -2.586494</value></node>
-		<node>3HD1<value>H -4.947758 1.324118 -1.751006</value></node>
-		<node>1H<value>H -0.3580201 1.071109 0.6916124</value></node>
-		<node>2H<value>H 0.3236403 0.2433889 -0.5670705</value></node>
-		<node>OXT<value>O -1.135264 4.21782 -1.641576</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>HB CB s</value></node>
-		<node>20<value>CG1 CB s</value></node>
-		<node>24<value>1HG1 CG1 s</value></node>
-		<node>25<value>2HG1 CG1 s</value></node>
-		<node>26<value>CG2 CB s</value></node>
-		<node>30<value>1HG2 CG2 s</value></node>
-		<node>31<value>2HG2 CG2 s</value></node>
-		<node>32<value>3HG2 CG2 s</value></node>
-		<node>33<value>CD1 CG1 s</value></node>
-		<node>37<value>1HD1 CD1 s</value></node>
-		<node>38<value>2HD1 CD1 s</value></node>
-		<node>39<value>3HD1 CD1 s</value></node>
-		<node>40<value>1H N s</value></node>
-		<node>41<value>2H N s</value></node>
-		<node>42<value>OXT C s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>ILE-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>ILE-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>ILE-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Indole-Skeleton.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,30 +0,0 @@
-<node>Indole-Skeleton
-	<node>Names
-		<node>Indole-Skeleton</node>
-	</node>
-	<node>Atoms
-		<node>C1<value>C 0.098272 0.968184 -2.108448</value></node>
-		<node>N2<value>N 0.106846 2.054217 -1.259124</value></node>
-		<node>C3<value>C 0.08464 1.665738 0.063892</value></node>
-		<node>C4<value>C 0.060104 0.240281 0.014949</value></node>
-		<node>C5<value>C 0.062069 -0.174574 -1.386187</value></node>
-		<node>C6<value>C 0.084854 2.377612 1.27264</value></node>
-		<node>C7<value>C 0.060305 1.667968 2.483589</value></node>
-		<node>C8<value>C 0.039354 0.262233 2.470668</value></node>
-		<node>C9<value>C 0.039595 -0.441663 1.251419</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>C1 N2 s</value></node>
-		<node>2<value>N2 C3 s</value></node>
-		<node>3<value>C3 C4 d</value></node>
-		<node>4<value>C4 C5 s</value></node>
-		<node>5<value>C5 C1 d</value></node>
-		<node>6<value>C3 C6 s</value></node>
-		<node>7<value>C6 C7 d</value></node>
-		<node>8<value>C7 C8 s</value></node>
-		<node>9<value>C8 C9 d</value></node>
-		<node>10<value>C9 C4 s</value></node>
-	</node>
-	<node>Properties
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/LEU.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,100 +0,0 @@
-<node>LEU
-	<node>Names
-		<node>Leucine</node>
-		<node>Leucin</node>
-		<node>Leu</node>
-		<node>L</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N -0.003476313 1.235853 0.02699674</value></node>
-		<node>3H<value>H 0.7720473 1.82942 0.3005252</value></node>
-		<node>CA<value>C -0.6514053 1.883178 -1.129898</value></node>
-		<node>HA<value>H -0.07017973 1.598957 -2.006831</value></node>
-		<node>C<value>C -0.5708863 3.410168 -0.9936234</value></node>
-		<node>O<value>O 0.1419036 3.827524 -0.05211589</value></node>
-		<node>CB<value>C -2.091007 1.359104 -1.274005</value></node>
-		<node>1HB<value>H -2.046227 0.2694775 -1.310338</value></node>
-		<node>2HB<value>H -2.646399 1.642544 -0.3785246</value></node>
-		<node>CG<value>C -2.872831 1.847369 -2.507179</value></node>
-		<node>HG<value>H -3.019899 2.926006 -2.455012</value></node>
-		<node>CD1<value>C -2.162796 1.498542 -3.821336</value></node>
-		<node>1HD1<value>H -2.800384 1.766798 -4.664294</value></node>
-		<node>2HD1<value>H -1.228827 2.051352 -3.913459</value></node>
-		<node>3HD1<value>H -1.954294 0.4288859 -3.861405</value></node>
-		<node>CD2<value>C -4.261661 1.198464 -2.502073</value></node>
-		<node>1HD2<value>H -4.845348 1.564912 -3.347144</value></node>
-		<node>2HD2<value>H -4.171115 0.1141629 -2.575422</value></node>
-		<node>3HD2<value>H -4.785489 1.451318 -1.579679</value></node>
-		<node>OXT<value>O -0.8228753 4.072413 -2.02374</value></node>
-		<node>1H<value>H -0.6580312 1.186075 0.7945588</value></node>
-		<node>2H<value>H 0.3136166 0.3082535 -0.2161924</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>1HB CB s</value></node>
-    <node>20<value>2HB CB s</value></node>
-    <node>21<value>CG CB s</value></node>
-    <node>25<value>HG CG s</value></node>
-    <node>26<value>CD1 CG s</value></node>
-    <node>30<value>1HD1 CD1 s</value></node>
-    <node>31<value>2HD1 CD1 s</value></node>
-    <node>32<value>3HD1 CD1 s</value></node>
-    <node>33<value>CD2 CG s</value></node>
-    <node>37<value>1HD2 CD2 s</value></node>
-    <node>38<value>2HD2 CD2 s</value></node>
-    <node>39<value>3HD2 CD2 s</value></node>
-    <node>40<value>OXT C s</value></node>
-    <node>41<value>1H N s</value></node>
-    <node>42<value>2H N s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>LEU-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>LEU-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>LEU-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/LYS.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,106 +0,0 @@
-<node>LYS
-	<node>Names
-		<node>Lysine</node>
-		<node>Lysin</node>
-		<node>Lys</node>
-		<node>K</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.03796386 1.172592 -0.009692425</value></node>
-		<node>3H<value>H 1.016744 1.426445 0.004398665</value></node>
-		<node>CA<value>C -0.6562778 1.887361 -1.097957</value></node>
-		<node>HA<value>H -0.1455905 1.623495 -2.025311</value></node>
-		<node>C<value>C -0.5601511 3.406333 -0.9147748</value></node>
-		<node>O<value>O -0.5440148 4.087965 -1.963232</value></node>
-		<node>CB<value>C -2.114089 1.411355 -1.200695</value></node>
-		<node>1HB<value>H -2.113627 0.3206328 -1.233166</value></node>
-		<node>2HB<value>H -2.662723 1.730462 -0.3130743</value></node>
-		<node>CG<value>C -2.816849 1.934443 -2.461919</value></node>
-		<node>1HG<value>H -2.878444 3.023734 -2.425601</value></node>
-		<node>2HG<value>H -2.232982 1.645706 -3.338356</value></node>
-		<node>CD<value>C -4.230651 1.346997 -2.563318</value></node>
-		<node>1HD<value>H -4.153291 0.2577495 -2.598617</value></node>
-		<node>2HD<value>H -4.790445 1.632903 -1.669734</value></node>
-		<node>CE<value>C -4.93697 1.869824 -3.82334</value></node>
-		<node>1HE<value>H -4.991973 2.959915 -3.77821</value></node>
-		<node>2HE<value>H -4.353527 1.590667 -4.70365</value></node>
-		<node>NZ<value>N -6.304516 1.325968 -3.962642</value></node>
-		<node>1HZ<value>H -6.733165 1.692468 -4.802127</value></node>
-		<node>2HZ<value>H -6.276195 0.31765 -4.027733</value></node>
-		<node>3HZ<value>H -6.870414 1.591293 -3.16824</value></node>
-		<node>1H<value>H -0.3857403 1.416816 0.8740513</value></node>
-		<node>2H<value>H -0.04427324 0.17682 -0.1571643</value></node>
-		<node>OXT<value>O -0.7869474 3.85405 0.2308864</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>1HB CB s</value></node>
-    <node>20<value>2HB CB s</value></node>
-    <node>21<value>CG CB s</value></node>
-    <node>25<value>1HG CG s</value></node>
-    <node>26<value>2HG CG s</value></node>
-    <node>27<value>CD CG s</value></node>
-    <node>31<value>1HD CD s</value></node>
-    <node>32<value>2HD CD s</value></node>
-    <node>33<value>CE CD s</value></node>
-    <node>37<value>1HE CE s</value></node>
-    <node>38<value>2HE CE s</value></node>
-    <node>39<value>NZ CE s</value></node>
-    <node>43<value>1HZ NZ s</value></node>
-    <node>44<value>2HZ NZ s</value></node>
-    <node>45<value>3HZ NZ s</value></node>
-    <node>46<value>1H N s</value></node>
-    <node>47<value>2H N s</value></node>
-    <node>48<value>OXT C s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>LYS-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>LYS-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>LYS-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/MET.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,96 +0,0 @@
-<node>MET
-	<node>Names
-		<node>Methionine</node>
-		<node>Methionin</node>
-		<node>Met</node>
-		<node>M</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.0654056 1.215812 -0.06949145</value></node>
-		<node>3H<value>H 0.9974914 1.608735 -0.04203663</value></node>
-		<node>CA<value>C -0.6988745 1.893029 -1.131979</value></node>
-		<node>HA<value>H -0.1911148 1.68141 -2.074138</value></node>
-		<node>C<value>C -0.6694928 3.410054 -0.9194202</value></node>
-		<node>O<value>O 0.4107355 3.973423 -1.201833</value></node>
-		<node>CB<value>C -2.121216 1.317703 -1.225039</value></node>
-		<node>1HB<value>H -2.050125 0.2325057 -1.312704</value></node>
-		<node>2HB<value>H -2.682049 1.549083 -0.318349</value></node>
-		<node>CG<value>C -2.887041 1.8377 -2.448318</value></node>
-		<node>1HG<value>H -2.99595 2.919347 -2.383954</value></node>
-		<node>2HG<value>H -2.322049 1.593525 -3.347709</value></node>
-		<node>SD<value>S -4.546617 1.137771 -2.634913</value></node>
-		<node>CE<value>C -5.081393 1.965263 -4.148402</value></node>
-		<node>1HE<value>H -6.08969 1.634787 -4.393987</value></node>
-		<node>2HE<value>H -5.078839 3.043304 -3.993342</value></node>
-		<node>3HE<value>H -4.404794 1.706412 -4.961773</value></node>
-		<node>OXT<value>O -1.565656 3.902471 -0.1992161</value></node>
-		<node>1H<value>H -0.3889995 1.363342 0.8203897</value></node>
-		<node>2H<value>H 0.1172404 0.226119 -0.264187</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>1HB CB s</value></node>
-    <node>20<value>2HB CB s</value></node>
-    <node>21<value>CG CB s</value></node>
-    <node>25<value>1HG CG s</value></node>
-    <node>26<value>2HG CG s</value></node>
-    <node>27<value>SD CG s</value></node>
-    <node>33<value>CE SD s</value></node>
-    <node>37<value>1HE CE s</value></node>
-    <node>38<value>2HE CE s</value></node>
-    <node>39<value>3HE CE s</value></node>
-    <node>40<value>OXT C s</value></node>
-    <node>41<value>1H N s</value></node>
-    <node>42<value>2H N s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>MET-M
-			<node>Properties
-				<node>N_TERMINAL</node>
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>MET-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>MET-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/MG.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,18 +0,0 @@
-<node>MG
-	<node>Names
- 		<node>Magnesium ion</node>
- 		<node>Mg2+</node>
-	</node>
-	<node>Atoms
-		<node>MG<value>Mg 0.0 0.0 0.0</value></node>
-	</node>
-	<node>Bonds
-	</node>
-	<node>Connections
-	</node>
-	<node>Properties
-	</node>
-	<node>Variants
-		<node>Default</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/MSE.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,95 +0,0 @@
-<node>MSE
-	<node>Names
-		<node>Selenomethionine</node>
-		<node>Selenomethionin</node>
-		<node>Mse</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.0654056 1.215812 -0.06949145</value></node>
-		<node>3H<value>H 0.9974914 1.608735 -0.04203663</value></node>
-		<node>CA<value>C -0.6988745 1.893029 -1.131979</value></node>
-		<node>HA<value>H -0.1911148 1.68141 -2.074138</value></node>
-		<node>C<value>C -0.6694928 3.410054 -0.9194202</value></node>
-		<node>O<value>O 0.4107355 3.973423 -1.201833</value></node>
-		<node>CB<value>C -2.121216 1.317703 -1.225039</value></node>
-		<node>1HB<value>H -2.050125 0.2325057 -1.312704</value></node>
-		<node>2HB<value>H -2.682049 1.549083 -0.318349</value></node>
-		<node>CG<value>C -2.887041 1.8377 -2.448318</value></node>
-		<node>1HG<value>H -2.99595 2.919347 -2.383954</value></node>
-		<node>2HG<value>H -2.322049 1.593525 -3.347709</value></node>
-		<node>SE<value>Se -4.546617 1.137771 -2.634913</value></node>
-		<node>CE<value>C -5.081393 1.965263 -4.148402</value></node>
-		<node>1HE<value>H -6.08969 1.634787 -4.393987</value></node>
-		<node>2HE<value>H -5.078839 3.043304 -3.993342</value></node>
-		<node>3HE<value>H -4.404794 1.706412 -4.961773</value></node>
-		<node>OXT<value>O -1.565656 3.902471 -0.1992161</value></node>
-		<node>1H<value>H -0.3889995 1.363342 0.8203897</value></node>
-		<node>2H<value>H 0.1172404 0.226119 -0.264187</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>1HB CB s</value></node>
-    <node>20<value>2HB CB s</value></node>
-    <node>21<value>CG CB s</value></node>
-    <node>25<value>1HG CG s</value></node>
-    <node>26<value>2HG CG s</value></node>
-    <node>27<value>SE CG s</value></node>
-    <node>33<value>CE SE s</value></node>
-    <node>37<value>1HE CE s</value></node>
-    <node>38<value>2HE CE s</value></node>
-    <node>39<value>3HE CE s</value></node>
-    <node>40<value>OXT C s</value></node>
-    <node>41<value>1H N s</value></node>
-    <node>42<value>2H N s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>MET-M
-			<node>Properties
-				<node>N_TERMINAL</node>
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>MET-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>MET-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/NME.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,46 +0,0 @@
-<node>NME
-	<node>Names
-		<node>Methylamine</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N  0.724  0.000 -0.079</value></node>
-		<node>CH3<value>C -0.742  0.000  0.011</value></node>
-		<node>1H<value>H 1.046  0.810  0.431</value></node>
-		<node>2H<value>H 1.046 -0.810  0.431</value></node>
-		<node>1HH3<value>H -1.139 -0.861 -0.527</value></node>
-		<node>2HH3<value>H -1.042 -0.056  1.057</value></node>
-		<node>3HH3<value>H -1.133  0.917 -0.431</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>N CH3 s</value></node>
-		<node>2<value>N 1H s</value></node>
-		<node>3<value>N 2H s</value></node>
-		<node>4<value>CH3 1HH3 s</value></node>
-		<node>5<value>CH3 2HH3 s</value></node>
-		<node>6<value>CH3 3HH3 s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-	</node>
-	<node>Variants
-		<node>NME-C
-			<node>Delete
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>1H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>NME-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Names.Amber.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,486 +0,0 @@
-<node>Amber<value>PDB</value>
- <node>*:H1<value>*:1H</value></node>
- <node>*:H2<value>*:2H</value></node>
- <node>*:H3<value>*:3H</value></node>
- <node>*:N<value>*:N</value></node>
- <node>*:C<value>*:C</value></node>
- <node>*:O<value>*:O</value></node>
- <node>*:H<value>*:H</value></node>
- <node>ALA:CA<value>ALA:CA</value></node>
- <node>ALA:HA<value>ALA:HA</value></node>
- <node>ALA:CB<value>ALA:CB</value></node>
- <node>ALA:HB1<value>ALA:1HB</value></node>
- <node>ALA:HB2<value>ALA:2HB</value></node>
- <node>ALA:HB3<value>ALA:3HB</value></node>
- <node>ARG:CA<value>ARG:CA</value></node>
- <node>ARG:HA<value>ARG:HA</value></node>
- <node>ARG:CB<value>ARG:CB</value></node>
- <node>ARG:HB2<value>ARG:1HB</value></node>
- <node>ARG:HB3<value>ARG:2HB</value></node>
- <node>ARG:CG<value>ARG:CG</value></node>
- <node>ARG:HG2<value>ARG:1HG</value></node>
- <node>ARG:HG3<value>ARG:2HG</value></node>
- <node>ARG:CD<value>ARG:CD</value></node>
- <node>ARG:HD2<value>ARG:1HD</value></node>
- <node>ARG:HD3<value>ARG:2HD</value></node>
- <node>ARG:NE<value>ARG:NE</value></node>
- <node>ARG:HE<value>ARG:HE</value></node>
- <node>ARG:CZ<value>ARG:CZ</value></node>
- <node>ARG:NH1<value>ARG:NH1</value></node>
- <node>ARG:HH11<value>ARG:1HH1</value></node>
- <node>ARG:HH12<value>ARG:2HH1</value></node>
- <node>ARG:NH2<value>ARG:NH2</value></node>
- <node>ARG:HH21<value>ARG:1HH2</value></node>
- <node>ARG:HH22<value>ARG:2HH2</value></node>
- <node>ASN:CA<value>ASN:CA</value></node>
- <node>ASN:HA<value>ASN:HA</value></node>
- <node>ASN:CB<value>ASN:CB</value></node>
- <node>ASN:HB2<value>ASN:1HB</value></node>
- <node>ASN:HB3<value>ASN:2HB</value></node>
- <node>ASN:CG<value>ASN:CG</value></node>
- <node>ASN:OD1<value>ASN:OD1</value></node>
- <node>ASN:ND2<value>ASN:ND2</value></node>
- <node>ASN:HD21<value>ASN:1HD2</value></node>
- <node>ASN:HD22<value>ASN:2HD2</value></node>
- <node>ASP:CA<value>ASP:CA</value></node>
- <node>ASP:HA<value>ASP:HA</value></node>
- <node>ASP:CB<value>ASP:CB</value></node>
- <node>ASP:HB2<value>ASP:1HB</value></node>
- <node>ASP:HB3<value>ASP:2HB</value></node>
- <node>ASP:CG<value>ASP:CG</value></node>
- <node>ASP:OD1<value>ASP:OD1</value></node>
- <node>ASP:OD2<value>ASP:OD2</value></node>
- <node>CYS:CA<value>CYS:CA</value></node>
- <node>CYS:HA<value>CYS:HA</value></node>
- <node>CYS:CB<value>CYS:CB</value></node>
- <node>CYS:HB2<value>CYS:1HB</value></node>
- <node>CYS:HB3<value>CYS:2HB</value></node>
- <node>CYS:SG<value>CYS:SG</value></node>
- <node>CYS:HG<value>CYS:HG</value></node>
- <node>CYS:HSG<value>CYS:HG</value></node>
- <node>GLU:CA<value>GLU:CA</value></node>
- <node>GLU:HA<value>GLU:HA</value></node>
- <node>GLU:CB<value>GLU:CB</value></node>
- <node>GLU:HB2<value>GLU:1HB</value></node>
- <node>GLU:HB3<value>GLU:2HB</value></node>
- <node>GLU:CG<value>GLU:CG</value></node>
- <node>GLU:HG2<value>GLU:1HG</value></node>
- <node>GLU:HG3<value>GLU:2HG</value></node>
- <node>GLU:CD<value>GLU:CD</value></node>
- <node>GLU:OE1<value>GLU:OE1</value></node>
- <node>GLU:OE2<value>GLU:OE2</value></node>
- <node>GLN:CA<value>GLN:CA</value></node>
- <node>GLN:HA<value>GLN:HA</value></node>
- <node>GLN:CB<value>GLN:CB</value></node>
- <node>GLN:HB2<value>GLN:1HB</value></node>
- <node>GLN:HB3<value>GLN:2HB</value></node>
- <node>GLN:CG<value>GLN:CG</value></node>
- <node>GLN:HG2<value>GLN:1HG</value></node>
- <node>GLN:HG3<value>GLN:2HG</value></node>
- <node>GLN:CD<value>GLN:CD</value></node>
- <node>GLN:OE1<value>GLN:OE1</value></node>
- <node>GLN:NE2<value>GLN:NE2</value></node>
- <node>GLN:HE21<value>GLN:1HE2</value></node>
- <node>GLN:HE22<value>GLN:2HE2</value></node>
- <node>GLY:CA<value>GLY:CA</value></node>
- <node>GLY:HA2<value>GLY:1HA</value></node>
- <node>GLY:HA3<value>GLY:2HA</value></node>
- <node>HIS:CA<value>HIS:CA</value></node>
- <node>HIS:HA<value>HIS:HA</value></node>
- <node>HIS:CB<value>HIS:CB</value></node>
- <node>HIS:HB2<value>HIS:1HB</value></node>
- <node>HIS:HB3<value>HIS:2HB</value></node>
- <node>HIS:CG<value>HIS:CG</value></node>
- <node>HIS:ND1<value>HIS:ND1</value></node>
- <node>HIS:HD1<value>HIS:HD1</value></node>
- <node>HIS:CE1<value>HIS:CE1</value></node>
- <node>HIS:HE1<value>HIS:HE1</value></node>
- <node>HIS:NE2<value>HIS:NE2</value></node>
- <node>HIS:HE2<value>HIS:HE2</value></node>
- <node>HIS:CD2<value>HIS:CD2</value></node>
- <node>HIS:HD2<value>HIS:HD2</value></node>
- <node>ILE:CA<value>ILE:CA</value></node>
- <node>ILE:HA<value>ILE:HA</value></node>
- <node>ILE:CB<value>ILE:CB</value></node>
- <node>ILE:HB<value>ILE:HB</value></node>
- <node>ILE:CG2<value>ILE:CG2</value></node>
- <node>ILE:HG21<value>ILE:1HG2</value></node>
- <node>ILE:HG22<value>ILE:2HG2</value></node>
- <node>ILE:HG23<value>ILE:3HG2</value></node>
- <node>ILE:CG1<value>ILE:CG1</value></node>
- <node>ILE:HG12<value>ILE:1HG1</value></node>
- <node>ILE:HG13<value>ILE:2HG1</value></node>
- <node>ILE:CD1<value>ILE:CD1</value></node>
- <node>ILE:HD11<value>ILE:1HD1</value></node>
- <node>ILE:HD12<value>ILE:2HD1</value></node>
- <node>ILE:HD13<value>ILE:3HD1</value></node>
- <node>LEU:CA<value>LEU:CA</value></node>
- <node>LEU:HA<value>LEU:HA</value></node>
- <node>LEU:CB<value>LEU:CB</value></node>
- <node>LEU:HB2<value>LEU:1HB</value></node>
- <node>LEU:HB3<value>LEU:2HB</value></node>
- <node>LEU:CG<value>LEU:CG</value></node>
- <node>LEU:HG<value>LEU:HG</value></node>
- <node>LEU:CD1<value>LEU:CD1</value></node>
- <node>LEU:HD11<value>LEU:1HD1</value></node>
- <node>LEU:HD12<value>LEU:2HD1</value></node>
- <node>LEU:HD13<value>LEU:3HD1</value></node>
- <node>LEU:CD2<value>LEU:CD2</value></node>
- <node>LEU:HD21<value>LEU:1HD2</value></node>
- <node>LEU:HD22<value>LEU:2HD2</value></node>
- <node>LEU:HD23<value>LEU:3HD2</value></node>
- <node>LYS:CA<value>LYS:CA</value></node>
- <node>LYS:HA<value>LYS:HA</value></node>
- <node>LYS:CB<value>LYS:CB</value></node>
- <node>LYS:HB2<value>LYS:1HB</value></node>
- <node>LYS:HB3<value>LYS:2HB</value></node>
- <node>LYS:CG<value>LYS:CG</value></node>
- <node>LYS:HG2<value>LYS:1HG</value></node>
- <node>LYS:HG3<value>LYS:2HG</value></node>
- <node>LYS:CD<value>LYS:CD</value></node>
- <node>LYS:HD2<value>LYS:1HD</value></node>
- <node>LYS:HD3<value>LYS:2HD</value></node>
- <node>LYS:CE<value>LYS:CE</value></node>
- <node>LYS:HE2<value>LYS:1HE</value></node>
- <node>LYS:HE3<value>LYS:2HE</value></node>
- <node>LYS:NZ<value>LYS:NZ</value></node>
- <node>LYS:HZ1<value>LYS:1HZ</value></node>
- <node>LYS:HZ2<value>LYS:2HZ</value></node>
- <node>LYS:HZ3<value>LYS:3HZ</value></node>
- <node>MET:CA<value>MET:CA</value></node>
- <node>MET:HA<value>MET:HA</value></node>
- <node>MET:CB<value>MET:CB</value></node>
- <node>MET:HB2<value>MET:1HB</value></node>
- <node>MET:HB3<value>MET:2HB</value></node>
- <node>MET:CG<value>MET:CG</value></node>
- <node>MET:HG2<value>MET:1HG</value></node>
- <node>MET:HG3<value>MET:2HG</value></node>
- <node>MET:SD<value>MET:SD</value></node>
- <node>MET:CE<value>MET:CE</value></node>
- <node>MET:HE1<value>MET:1HE</value></node>
- <node>MET:HE2<value>MET:2HE</value></node>
- <node>MET:HE3<value>MET:3HE</value></node>
- <node>PHE:CA<value>PHE:CA</value></node>
- <node>PHE:HA<value>PHE:HA</value></node>
- <node>PHE:CB<value>PHE:CB</value></node>
- <node>PHE:HB2<value>PHE:1HB</value></node>
- <node>PHE:HB3<value>PHE:2HB</value></node>
- <node>PHE:CG<value>PHE:CG</value></node>
- <node>PHE:CD1<value>PHE:CD1</value></node>
- <node>PHE:HD1<value>PHE:HD1</value></node>
- <node>PHE:CE1<value>PHE:CE1</value></node>
- <node>PHE:HE1<value>PHE:HE1</value></node>
- <node>PHE:CZ<value>PHE:CZ</value></node>
- <node>PHE:HZ<value>PHE:HZ</value></node>
- <node>PHE:CE2<value>PHE:CE2</value></node>
- <node>PHE:HE2<value>PHE:HE2</value></node>
- <node>PHE:CD2<value>PHE:CD2</value></node>
- <node>PHE:HD2<value>PHE:HD2</value></node>
- <node>PRO:CA<value>PRO:CA</value></node>
- <node>PRO:HA<value>PRO:HA</value></node>
- <node>PRO:CD<value>PRO:CD</value></node>
- <node>PRO:HD2<value>PRO:1HD</value></node>
- <node>PRO:HD3<value>PRO:2HD</value></node>
- <node>PRO:CG<value>PRO:CG</value></node>
- <node>PRO:HG2<value>PRO:1HG</value></node>
- <node>PRO:HG3<value>PRO:2HG</value></node>
- <node>PRO:CB<value>PRO:CB</value></node>
- <node>PRO:HB2<value>PRO:1HB</value></node>
- <node>PRO:HB3<value>PRO:2HB</value></node>
- <node>SER:CA<value>SER:CA</value></node>
- <node>SER:HA<value>SER:HA</value></node>
- <node>SER:CB<value>SER:CB</value></node>
- <node>SER:HB2<value>SER:1HB</value></node>
- <node>SER:HB3<value>SER:2HB</value></node>
- <node>SER:OG<value>SER:OG</value></node>
- <node>SER:HG<value>SER:HG</value></node>
- <node>THR:CA<value>THR:CA</value></node>
- <node>THR:HA<value>THR:HA</value></node>
- <node>THR:CB<value>THR:CB</value></node>
- <node>THR:HB<value>THR:HB</value></node>
- <node>THR:CG2<value>THR:CG2</value></node>
- <node>THR:HG21<value>THR:1HG2</value></node>
- <node>THR:HG22<value>THR:2HG2</value></node>
- <node>THR:HG23<value>THR:3HG2</value></node>
- <node>THR:OG1<value>THR:OG1</value></node>
- <node>THR:HG1<value>THR:HG1</value></node>
- <node>TRP:CA<value>TRP:CA</value></node>
- <node>TRP:HA<value>TRP:HA</value></node>
- <node>TRP:CB<value>TRP:CB</value></node>
- <node>TRP:HB2<value>TRP:1HB</value></node>
- <node>TRP:HB3<value>TRP:2HB</value></node>
- <node>TRP:CG<value>TRP:CG</value></node>
- <node>TRP:CD1<value>TRP:CD1</value></node>
- <node>TRP:HD1<value>TRP:HD1</value></node>
- <node>TRP:NE1<value>TRP:NE1</value></node>
- <node>TRP:HE1<value>TRP:HE1</value></node>
- <node>TRP:CE2<value>TRP:CE2</value></node>
- <node>TRP:CZ2<value>TRP:CZ2</value></node>
- <node>TRP:HZ2<value>TRP:HZ2</value></node>
- <node>TRP:CH2<value>TRP:CH2</value></node>
- <node>TRP:HH2<value>TRP:HH2</value></node>
- <node>TRP:CZ3<value>TRP:CZ3</value></node>
- <node>TRP:HZ3<value>TRP:HZ3</value></node>
- <node>TRP:CE3<value>TRP:CE3</value></node>
- <node>TRP:HE3<value>TRP:HE3</value></node>
- <node>TRP:CD2<value>TRP:CD2</value></node>
- <node>TYR:CA<value>TYR:CA</value></node>
- <node>TYR:HA<value>TYR:HA</value></node>
- <node>TYR:CB<value>TYR:CB</value></node>
- <node>TYR:HB2<value>TYR:1HB</value></node>
- <node>TYR:HB3<value>TYR:2HB</value></node>
- <node>TYR:CG<value>TYR:CG</value></node>
- <node>TYR:CD1<value>TYR:CD1</value></node>
- <node>TYR:HD1<value>TYR:HD1</value></node>
- <node>TYR:CE1<value>TYR:CE1</value></node>
- <node>TYR:HE1<value>TYR:HE1</value></node>
- <node>TYR:CZ<value>TYR:CZ</value></node>
- <node>TYR:OH<value>TYR:OH</value></node>
- <node>TYR:HH<value>TYR:HH</value></node>
- <node>TYR:CE2<value>TYR:CE2</value></node>
- <node>TYR:HE2<value>TYR:HE2</value></node>
- <node>TYR:CD2<value>TYR:CD2</value></node>
- <node>TYR:HD2<value>TYR:HD2</value></node>
- <node>VAL:CA<value>VAL:CA</value></node>
- <node>VAL:HA<value>VAL:HA</value></node>
- <node>VAL:CB<value>VAL:CB</value></node>
- <node>VAL:HB<value>VAL:HB</value></node>
- <node>VAL:CG1<value>VAL:CG1</value></node>
- <node>VAL:HG11<value>VAL:1HG1</value></node>
- <node>VAL:HG12<value>VAL:2HG1</value></node>
- <node>VAL:HG13<value>VAL:3HG1</value></node>
- <node>VAL:CG2<value>VAL:CG2</value></node>
- <node>VAL:HG21<value>VAL:1HG2</value></node>
- <node>VAL:HG22<value>VAL:2HG2</value></node>
- <node>VAL:HG23<value>VAL:3HG2</value></node>
- <node>DC:P<value>C:P</value></node>
- <node>DC:O1P<value>C:O1P</value></node>
- <node>DC:O2P<value>C:O2P</value></node>
- <node>DC:O5'<value>C:O5*</value></node>
- <node>DC:C5'<value>C:C5*</value></node>
- <node>DC:H5'1<value>C:1H5*</value></node>
- <node>DC:H5'2<value>C:2H5*</value></node>
- <node>DC:C4'<value>C:C4*</value></node>
- <node>DC:H4'<value>C:H4*</value></node>
- <node>DC:O4'<value>C:O4*</value></node>
- <node>DC:C1'<value>C:C1*</value></node>
- <node>DC:H1'<value>C:H1*</value></node>
- <node>DC:N1<value>C:N1</value></node>
- <node>DC:C6<value>C:C6</value></node>
- <node>DC:H6<value>C:H6</value></node>
- <node>DC:C5<value>C:C5</value></node>
- <node>DC:H5<value>C:H5</value></node>
- <node>DC:C4<value>C:C4</value></node>
- <node>DC:N4<value>C:N4</value></node>
- <node>DC:H41<value>C:1H4</value></node>
- <node>DC:H42<value>C:2H4</value></node>
- <node>DC:N3<value>C:N3</value></node>
- <node>DC:C2<value>C:C2</value></node>
- <node>DC:O2<value>C:O2</value></node>
- <node>DC:C3'<value>C:C3*</value></node>
- <node>DC:H3'<value>C:H3*</value></node>
- <node>DC:C2'<value>C:C2*</value></node>
- <node>DC:H2'1<value>C:1H2*</value></node>
- <node>DC:H2'2<value>C:2H2*</value></node>
- <node>DC:O3'<value>C:O3*</value></node>
- <node>DA:P<value>A:P</value></node>
- <node>DA:O1P<value>A:O1P</value></node>
- <node>DA:O2P<value>A:O2P</value></node>
- <node>DA:O5'<value>A:O5*</value></node>
- <node>DA:C5'<value>A:C5*</value></node>
- <node>DA:H5'1<value>A:1H5*</value></node>
- <node>DA:H5'2<value>A:2H5*</value></node>
- <node>DA:C4'<value>A:C4*</value></node>
- <node>DA:H4'<value>A:H4*</value></node>
- <node>DA:O4'<value>A:O4*</value></node>
- <node>DA:C1'<value>A:C1*</value></node>
- <node>DA:H1'<value>A:H1*</value></node>
- <node>DA:N9<value>A:N9</value></node>
- <node>DA:C8<value>A:C8</value></node>
- <node>DA:H8<value>A:H8</value></node>
- <node>DA:N7<value>A:N7</value></node>
- <node>DA:C5<value>A:C5</value></node>
- <node>DA:C6<value>A:C6</value></node>
- <node>DA:N6<value>A:N6</value></node>
- <node>DA:H61<value>A:1H6</value></node>
- <node>DA:H62<value>A:2H6</value></node>
- <node>DA:N1<value>A:N1</value></node>
- <node>DA:C2<value>A:C2</value></node>
- <node>DA:H2<value>A:2H</value></node>
- <node>DA:N3<value>A:N3</value></node>
- <node>DA:C4<value>A:C4</value></node>
- <node>DA:C3'<value>A:C3*</value></node>
- <node>DA:H3'<value>A:H3*</value></node>
- <node>DA:C2'<value>A:C2*</value></node>
- <node>DA:H2'1<value>A:1H2*</value></node>
- <node>DA:H2'2<value>A:2H2*</value></node>
- <node>DA:O3'<value>A:O3*</value></node>
- <node>DT:P<value>T:P</value></node>
- <node>DT:O1P<value>T:O1P</value></node>
- <node>DT:O2P<value>T:O2P</value></node>
- <node>DT:O5'<value>T:O5*</value></node>
- <node>DT:C5'<value>T:C5*</value></node>
- <node>DT:H5'1<value>T:1H5*</value></node>
- <node>DT:H5'2<value>T:2H5*</value></node>
- <node>DT:C4'<value>T:C4*</value></node>
- <node>DT:H4'<value>T:H4*</value></node>
- <node>DT:O4'<value>T:O4*</value></node>
- <node>DT:C1'<value>T:C1*</value></node>
- <node>DT:H1'<value>T:H1*</value></node>
- <node>DT:N1<value>T:N1</value></node>
- <node>DT:C6<value>T:C6</value></node>
- <node>DT:H6<value>T:H6</value></node>
- <node>DT:C5<value>T:C5</value></node>
- <node>DT:C7<value>T:C5M</value></node>
- <node>DT:H71<value>T:1H5M</value></node>
- <node>DT:H72<value>T:2H5M</value></node>
- <node>DT:H73<value>T:3H5M</value></node>
- <node>DT:C4<value>T:C4</value></node>
- <node>DT:O4<value>T:O4</value></node>
- <node>DT:N3<value>T:N3</value></node>
- <node>DT:H3<value>T:3H</value></node>
- <node>DT:C2<value>T:C2</value></node>
- <node>DT:O2<value>T:O2</value></node>
- <node>DT:C3'<value>T:C3*</value></node>
- <node>DT:H3'<value>T:H3*</value></node>
- <node>DT:C2'<value>T:C2*</value></node>
- <node>DT:H2'1<value>T:1H2*</value></node>
- <node>DT:H2'2<value>T:2H2*</value></node>
- <node>DT:O3'<value>T:O3*</value></node>
- <node>DG:P<value>G:P</value></node>
- <node>DG:O1P<value>G:O1P</value></node>
- <node>DG:O2P<value>G:O2P</value></node>
- <node>DG:O5'<value>G:O5*</value></node>
- <node>DG:C5'<value>G:C5*</value></node>
- <node>DG:H5'1<value>G:1H5*</value></node>
- <node>DG:H5'2<value>G:2H5*</value></node>
- <node>DG:C4'<value>G:C4*</value></node>
- <node>DG:H4'<value>G:H4*</value></node>
- <node>DG:O4'<value>G:O4*</value></node>
- <node>DG:C1'<value>G:C1*</value></node>
- <node>DG:H1'<value>G:H1*</value></node>
- <node>DG:N9<value>G:N9</value></node>
- <node>DG:C8<value>G:C8</value></node>
- <node>DG:H8<value>G:H8</value></node>
- <node>DG:N7<value>G:N7</value></node>
- <node>DG:C5<value>G:C5</value></node>
- <node>DG:C6<value>G:C6</value></node>
- <node>DG:O6<value>G:O6</value></node>
- <node>DG:N1<value>G:N1</value></node>
- <node>DG:H1<value>G:1H</value></node>
- <node>DG:C2<value>G:C2</value></node>
- <node>DG:N2<value>G:N2</value></node>
- <node>DG:H21<value>G:1H2</value></node>
- <node>DG:H22<value>G:2H2</value></node>
- <node>DG:N3<value>G:N3</value></node>
- <node>DG:C4<value>G:C4</value></node>
- <node>DG:C3'<value>G:C3*</value></node>
- <node>DG:H3'<value>G:H3*</value></node>
- <node>DG:C2'<value>G:C2*</value></node>
- <node>DG:H2'1<value>G:1H2*</value></node>
- <node>DG:H2'2<value>G:2H2*</value></node>
- <node>DG:O3'<value>G:O3*</value></node>
-
- <node>*:OXT<value>*:OXT</value></node>
-
- <node>GLH:CA<value>GLH:CA</value></node>
- <node>GLH:HA<value>GLH:HA</value></node>
- <node>GLH:CB<value>GLH:CB</value></node>
- <node>GLH:HB2<value>GLH:1HB</value></node>
- <node>GLH:HB3<value>GLH:2HB</value></node>
- <node>GLH:CG<value>GLH:CG</value></node>
- <node>GLH:HG2<value>GLH:1HG</value></node>
- <node>GLH:HG3<value>GLH:2HG</value></node>
- <node>GLH:CD<value>GLH:CD</value></node>
- <node>GLH:OE1<value>GLH:OE1</value></node>
- <node>GLH:OE2<value>GLH:OE2</value></node>
- <node>GLH:HE2<value>GLH:2HE</value></node>
-
- <node>HID:CA<value>HID:CA</value></node>
- <node>HID:HA<value>HID:HA</value></node>
- <node>HID:CB<value>HID:CB</value></node>
- <node>HID:HB2<value>HID:1HB</value></node>
- <node>HID:HB3<value>HID:2HB</value></node>
- <node>HID:CG<value>HID:CG</value></node>
- <node>HID:ND1<value>HID:ND1</value></node>
- <node>HID:HD1<value>HID:HD1</value></node>
- <node>HID:CE1<value>HID:CE1</value></node>
- <node>HID:HE1<value>HID:HE1</value></node>
- <node>HID:NE2<value>HID:NE2</value></node>
- <node>HID:HE2<value>HID:HE2</value></node>
- <node>HID:CD2<value>HID:CD2</value></node>
- <node>HID:HD2<value>HID:HD2</value></node>
-
- <node>HIE:CA<value>HIE:CA</value></node>
- <node>HIE:HA<value>HIE:HA</value></node>
- <node>HIE:CB<value>HIE:CB</value></node>
- <node>HIE:HB2<value>HIE:1HB</value></node>
- <node>HIE:HB3<value>HIE:2HB</value></node>
- <node>HIE:CG<value>HIE:CG</value></node>
- <node>HIE:ND1<value>HIE:ND1</value></node>
- <node>HIE:HD1<value>HIE:HD1</value></node>
- <node>HIE:CE1<value>HIE:CE1</value></node>
- <node>HIE:HE1<value>HIE:HE1</value></node>
- <node>HIE:NE2<value>HIE:NE2</value></node>
- <node>HIE:HE2<value>HIE:HE2</value></node>
- <node>HIE:CD2<value>HIE:CD2</value></node>
- <node>HIE:HD2<value>HIE:HD2</value></node>
-
- <node>HIP:CA<value>HIP:CA</value></node>
- <node>HIP:HA<value>HIP:HA</value></node>
- <node>HIP:CB<value>HIP:CB</value></node>
- <node>HIP:HB2<value>HIP:1HB</value></node>
- <node>HIP:HB3<value>HIP:2HB</value></node>
- <node>HIP:CG<value>HIP:CG</value></node>
- <node>HIP:ND1<value>HIP:ND1</value></node>
- <node>HIP:HD1<value>HIP:HD1</value></node>
- <node>HIP:CE1<value>HIP:CE1</value></node>
- <node>HIP:HE1<value>HIP:HE1</value></node>
- <node>HIP:NE2<value>HIP:NE2</value></node>
- <node>HIP:HE2<value>HIP:HE2</value></node>
- <node>HIP:CD2<value>HIP:CD2</value></node>
- <node>HIP:HD2<value>HIP:HD2</value></node>
-
- <node>CYM:CA<value>CYM:CA</value></node>
- <node>CYM:CB<value>CYM:CB</value></node>
- <node>CYM:HA<value>CYM:HA</value></node>
- <node>CYM:HB2<value>CYM:1HB</value></node>
- <node>CYM:HB3<value>CYM:2HB</value></node>
- <node>CYM:SG<value>CYM:SG</value></node>
- <node>CYM:HN<value>CYM:HN</value></node>
-
- <node>CYX:CA<value>CYX:CA</value></node>
- <node>CYX:CB<value>CYX:CB</value></node>
- <node>CYX:HA<value>CYX:HA</value></node>
- <node>CYX:HB2<value>CYX:1HB</value></node>
- <node>CYX:HB3<value>CYX:2HB</value></node>
- <node>CYX:SG<value>CYX:SG</value></node>
-
- <node>ACE:CH3<value>ACE:CH3</value></node>
- <node>ACE:HH31<value>ACE:1HH3</value></node>
- <node>ACE:HH32<value>ACE:2HH3</value></node>
- <node>ACE:HH33<value>ACE:3HH3</value></node>
- <node>NME:CH3<value>NME:CH3</value></node>
- <node>NME:HH31<value>NME:1HH3</value></node>
- <node>NME:HH32<value>NME:2HH3</value></node>
- <node>NME:HH33<value>NME:3HH3</value></node>
-
- <node>LYN:NZ<value>LYN:NZ</value></node>
- <node>LYN:CA<value>LYN:CA</value></node>
- <node>LYN:CB<value>LYN:CB</value></node>
- <node>LYN:CG<value>LYN:CG</value></node>
- <node>LYN:CD<value>LYN:CD</value></node>
- <node>LYN:CE<value>LYN:CE</value></node>
- <node>LYN:HA<value>LYN:HA</value></node>
- <node>LYN:HB2<value>LYN:1HB</value></node>
- <node>LYN:HB3<value>LYN:2HB</value></node>
- <node>LYN:HD2<value>LYN:1HD</value></node>
- <node>LYN:HD3<value>LYN:2HD</value></node>
- <node>LYN:HE2<value>LYN:1HE</value></node>
- <node>LYN:HE3<value>LYN:2HE</value></node>
- <node>LYN:HG2<value>LYN:1HG</value></node>
- <node>LYN:HG3<value>LYN:2HG</value></node>
- <node>LYN:HZ2<value>LYN:2HZ</value></node>
- <node>LYN:HZ3<value>LYN:3HZ</value></node>
-</node>
-
--- a/CADDSuite-1.6/data/fragments/Names.CHARMM.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,279 +0,0 @@
-<node>CHARMM<value>PDB</value>
- <node>*:H1<value>*:1H</value></node>
- <node>*:H2<value>*:2H</value></node>
- <node>*:H3<value>*:3H</value></node>
- <node>*:N<value>*:N</value></node>
- <node>*:C<value>*:C</value></node>
- <node>*:CA<value>*:CA</value></node>
- <node>*:O<value>*:O</value></node>
- <node>*:H<value>*:H</value></node>
- <node>*:OT1<value>*:O</value></node>
- <node>*:OT2<value>*:OXT</value></node>
- <node>*:OCT1<value>*:O</value></node>
- <node>*:OCT2<value>*:OXT</value></node>
- <node>*:HT1<value>*:1H</value></node>
- <node>*:HT2<value>*:2H</value></node>
- <node>*:HT3<value>*:3H</value></node>
- <node>ALA:HB1<value>ALA:1HB</value></node>
- <node>ALA:HB2<value>ALA:2HB</value></node>
- <node>ALA:HB3<value>ALA:3HB</value></node>
- <node>ARG:HB2<value>ARG:1HB</value></node>
- <node>ARG:HB3<value>ARG:2HB</value></node>
- <node>ARG:HG2<value>ARG:1HG</value></node>
- <node>ARG:HG3<value>ARG:2HG</value></node>
- <node>ARG:HD2<value>ARG:1HD</value></node>
- <node>ARG:HD3<value>ARG:2HD</value></node>
- <node>ARG:HH1<value>ARG:1HH1</value></node>
- <node>ARG:HH2<value>ARG:1HH2</value></node>
- <node>ARG:HH11<value>ARG:1HH1</value></node>
- <node>ARG:HH12<value>ARG:2HH1</value></node>
- <node>ARG:HH21<value>ARG:1HH2</value></node>
- <node>ARG:HH22<value>ARG:2HH2</value></node>
- <node>ASN:HB2<value>ASN:1HB</value></node>
- <node>ASN:HB3<value>ASN:2HB</value></node>
- <node>ASN:HD1<value>ASN:1HD1</value></node>
- <node>ASN:HD2<value>ASN:1HD2</value></node>
- <node>ASN:HD21<value>ASN:1HD2</value></node>
- <node>ASN:HD22<value>ASN:2HD2</value></node>
- <node>ASP:HB2<value>ASP:1HB</value></node>
- <node>ASP:HB3<value>ASP:2HB</value></node>
- <node>CYS:HB2<value>CYS:1HB</value></node>
- <node>CYS:HB3<value>CYS:2HB</value></node>
- <node>GLU:HB2<value>GLU:1HB</value></node>
- <node>GLU:HB3<value>GLU:2HB</value></node>
- <node>GLU:HG2<value>GLU:1HG</value></node>
- <node>GLU:HG3<value>GLU:2HG</value></node>
- <node>GLN:HB2<value>GLN:1HB</value></node>
- <node>GLN:HB3<value>GLN:2HB</value></node>
- <node>GLN:HG2<value>GLN:1HG</value></node>
- <node>GLN:HG3<value>GLN:2HG</value></node>
- <node>GLN:HE21<value>GLN:1HE2</value></node>
- <node>GLN:HE22<value>GLN:2HE2</value></node>
- <node>GLN:HE1<value>GLN:1HE1</value></node>
- <node>GLN:HE2<value>GLN:1HE2</value></node>
- <node>GLY:HA2<value>GLY:1HA</value></node>
- <node>GLY:HA3<value>GLY:2HA</value></node>
- <node>HIS:HB2<value>HIS:1HB</value></node>
- <node>HIS:HB3<value>HIS:2HB</value></node>
- <node>HIE:*<value>HIS:*</value></node>
- <node>HID:*<value>HIS:*</value></node>
- <node>HIP:*<value>HIS:*</value></node>
- <node>ILE:HG21<value>ILE:1HG2</value></node>
- <node>ILE:HG22<value>ILE:2HG2</value></node>
- <node>ILE:HG23<value>ILE:3HG2</value></node>
- <node>ILE:HG12<value>ILE:1HG1</value></node>
- <node>ILE:HG13<value>ILE:2HG1</value></node>
- <node>ILE:HD11<value>ILE:1HD1</value></node>
- <node>ILE:HD12<value>ILE:2HD1</value></node>
- <node>ILE:HD13<value>ILE:3HD1</value></node>
- <node>ILE:CD<value>ILE:CD1</value></node>
- <node>LEU:HB2<value>LEU:1HB</value></node>
- <node>LEU:HB3<value>LEU:2HB</value></node>
- <node>LEU:HD11<value>LEU:1HD1</value></node>
- <node>LEU:HD12<value>LEU:2HD1</value></node>
- <node>LEU:HD13<value>LEU:3HD1</value></node>
- <node>LEU:HD21<value>LEU:1HD2</value></node>
- <node>LEU:HD22<value>LEU:2HD2</value></node>
- <node>LEU:HD23<value>LEU:3HD2</value></node>
- <node>LYS:HB2<value>LYS:1HB</value></node>
- <node>LYS:HB3<value>LYS:2HB</value></node>
- <node>LYS:HG2<value>LYS:1HG</value></node>
- <node>LYS:HG3<value>LYS:2HG</value></node>
- <node>LYS:HD2<value>LYS:1HD</value></node>
- <node>LYS:HD3<value>LYS:2HD</value></node>
- <node>LYS:HE2<value>LYS:1HE</value></node>
- <node>LYS:HE3<value>LYS:2HE</value></node>
- <node>LYS:HZ1<value>LYS:1HZ</value></node>
- <node>LYS:HZ2<value>LYS:2HZ</value></node>
- <node>LYS:HZ3<value>LYS:3HZ</value></node>
- <node>MET:HB2<value>MET:1HB</value></node>
- <node>MET:HB3<value>MET:2HB</value></node>
- <node>MET:HG2<value>MET:1HG</value></node>
- <node>MET:HG3<value>MET:2HG</value></node>
- <node>MET:HE1<value>MET:1HE</value></node>
- <node>MET:HE2<value>MET:2HE</value></node>
- <node>MET:HE3<value>MET:3HE</value></node>
- <node>PHE:HB2<value>PHE:1HB</value></node>
- <node>PHE:HB3<value>PHE:2HB</value></node>
- <node>PRO:HD2<value>PRO:1HD</value></node>
- <node>PRO:HD3<value>PRO:2HD</value></node>
- <node>PRO:HG2<value>PRO:1HG</value></node>
- <node>PRO:HG3<value>PRO:2HG</value></node>
- <node>PRO:HB2<value>PRO:1HB</value></node>
- <node>PRO:HB3<value>PRO:2HB</value></node>
- <node>SER:HB2<value>SER:1HB</value></node>
- <node>SER:HB3<value>SER:2HB</value></node>
- <node>THR:HG21<value>THR:1HG2</value></node>
- <node>THR:HG22<value>THR:2HG2</value></node>
- <node>THR:HG23<value>THR:3HG2</value></node>
- <node>TRP:HB2<value>TRP:1HB</value></node>
- <node>TRP:HB3<value>TRP:2HB</value></node>
- <node>TYR:HB2<value>TYR:1HB</value></node>
- <node>TYR:HB3<value>TYR:2HB</value></node>
- <node>VAL:HG11<value>VAL:1HG1</value></node>
- <node>VAL:HG12<value>VAL:2HG1</value></node>
- <node>VAL:HG13<value>VAL:3HG1</value></node>
- <node>VAL:HG21<value>VAL:1HG2</value></node>
- <node>VAL:HG22<value>VAL:2HG2</value></node>
- <node>VAL:HG23<value>VAL:3HG2</value></node>
- <node>ACE:HH31<value>ACE:1HH3</value></node>
- <node>ACE:HH32<value>ACE:2HH3</value></node>
- <node>ACE:HH33<value>ACE:3HH3</value></node>
- <node>NME:HH31<value>NME:1HH3</value></node>
- <node>NME:HH32<value>NME:2HH3</value></node>
- <node>NME:HH33<value>NME:3HH3</value></node>
- <node>ALA:CA<value>ALA:CA</value></node>
- <node>ALA:HA<value>ALA:HA</value></node>
- <node>ALA:CB<value>ALA:CB</value></node>
- <node>ARG:CA<value>ARG:CA</value></node>
- <node>ARG:HA<value>ARG:HA</value></node>
- <node>ARG:CB<value>ARG:CB</value></node>
- <node>ARG:CG<value>ARG:CG</value></node>
- <node>ARG:CD<value>ARG:CD</value></node>
- <node>ARG:NE<value>ARG:NE</value></node>
- <node>ARG:HE<value>ARG:HE</value></node>
- <node>ARG:CZ<value>ARG:CZ</value></node>
- <node>ARG:NH1<value>ARG:NH1</value></node>
- <node>ARG:NH2<value>ARG:NH2</value></node>
- <node>ASN:CA<value>ASN:CA</value></node>
- <node>ASN:HA<value>ASN:HA</value></node>
- <node>ASN:CB<value>ASN:CB</value></node>
- <node>ASN:CG<value>ASN:CG</value></node>
- <node>ASN:OD1<value>ASN:OD1</value></node>
- <node>ASN:ND2<value>ASN:ND2</value></node>
- <node>ASP:CA<value>ASP:CA</value></node>
- <node>ASP:HA<value>ASP:HA</value></node>
- <node>ASP:CB<value>ASP:CB</value></node>
- <node>ASP:CG<value>ASP:CG</value></node>
- <node>ASP:OD1<value>ASP:OD1</value></node>
- <node>ASP:OD2<value>ASP:OD2</value></node>
- <node>CYS:CA<value>CYS:CA</value></node>
- <node>CYS:HA<value>CYS:HA</value></node>
- <node>CYS:CB<value>CYS:CB</value></node>
- <node>CYS:SG<value>CYS:SG</value></node>
- <node>CYS:HG<value>CYS:HG</value></node>
- <node>GLU:CA<value>GLU:CA</value></node>
- <node>GLU:HA<value>GLU:HA</value></node>
- <node>GLU:CB<value>GLU:CB</value></node>
- <node>GLU:CG<value>GLU:CG</value></node>
- <node>GLU:CD<value>GLU:CD</value></node>
- <node>GLU:OE1<value>GLU:OE1</value></node>
- <node>GLU:OE2<value>GLU:OE2</value></node>
- <node>GLN:CA<value>GLN:CA</value></node>
- <node>GLN:HA<value>GLN:HA</value></node>
- <node>GLN:CB<value>GLN:CB</value></node>
- <node>GLN:CG<value>GLN:CG</value></node>
- <node>GLN:CD<value>GLN:CD</value></node>
- <node>GLN:OE1<value>GLN:OE1</value></node>
- <node>GLN:NE2<value>GLN:NE2</value></node>
- <node>GLY:CA<value>GLY:CA</value></node>
- <node>HIS:CA<value>HIS:CA</value></node>
- <node>HIS:HA<value>HIS:HA</value></node>
- <node>HIS:CB<value>HIS:CB</value></node>
- <node>HIS:CG<value>HIS:CG</value></node>
- <node>HIS:ND1<value>HIS:ND1</value></node>
- <node>HIS:HD1<value>HIS:HD1</value></node>
- <node>HIS:CE1<value>HIS:CE1</value></node>
- <node>HIS:HE1<value>HIS:HE1</value></node>
- <node>HIS:NE2<value>HIS:NE2</value></node>
- <node>HIS:HE2<value>HIS:HE2</value></node>
- <node>HIS:CD2<value>HIS:CD2</value></node>
- <node>HIS:HD2<value>HIS:HD2</value></node>
- <node>ILE:CA<value>ILE:CA</value></node>
- <node>ILE:HA<value>ILE:HA</value></node>
- <node>ILE:CB<value>ILE:CB</value></node>
- <node>ILE:HB<value>ILE:HB</value></node>
- <node>ILE:CG2<value>ILE:CG2</value></node>
- <node>ILE:CG1<value>ILE:CG1</value></node>
- <node>ILE:CD1<value>ILE:CD1</value></node>
- <node>LEU:CA<value>LEU:CA</value></node>
- <node>LEU:HA<value>LEU:HA</value></node>
- <node>LEU:CB<value>LEU:CB</value></node>
- <node>LEU:CG<value>LEU:CG</value></node>
- <node>LEU:HG<value>LEU:HG</value></node>
- <node>LEU:CD1<value>LEU:CD1</value></node>
- <node>LEU:CD2<value>LEU:CD2</value></node>
- <node>LYS:CA<value>LYS:CA</value></node>
- <node>LYS:HA<value>LYS:HA</value></node>
- <node>LYS:CB<value>LYS:CB</value></node>
- <node>LYS:CG<value>LYS:CG</value></node>
- <node>LYS:CD<value>LYS:CD</value></node>
- <node>LYS:CE<value>LYS:CE</value></node>
- <node>LYS:NZ<value>LYS:NZ</value></node>
- <node>MET:CA<value>MET:CA</value></node>
- <node>MET:HA<value>MET:HA</value></node>
- <node>MET:CB<value>MET:CB</value></node>
- <node>MET:CG<value>MET:CG</value></node>
- <node>MET:SD<value>MET:SD</value></node>
- <node>MET:CE<value>MET:CE</value></node>
- <node>PHE:CA<value>PHE:CA</value></node>
- <node>PHE:HA<value>PHE:HA</value></node>
- <node>PHE:CB<value>PHE:CB</value></node>
- <node>PHE:CG<value>PHE:CG</value></node>
- <node>PHE:CD1<value>PHE:CD1</value></node>
- <node>PHE:HD1<value>PHE:HD1</value></node>
- <node>PHE:CE1<value>PHE:CE1</value></node>
- <node>PHE:HE1<value>PHE:HE1</value></node>
- <node>PHE:CZ<value>PHE:CZ</value></node>
- <node>PHE:HZ<value>PHE:HZ</value></node>
- <node>PHE:CE2<value>PHE:CE2</value></node>
- <node>PHE:HE2<value>PHE:HE2</value></node>
- <node>PHE:CD2<value>PHE:CD2</value></node>
- <node>PHE:HD2<value>PHE:HD2</value></node>
- <node>PRO:CA<value>PRO:CA</value></node>
- <node>PRO:HA<value>PRO:HA</value></node>
- <node>PRO:CD<value>PRO:CD</value></node>
- <node>PRO:CG<value>PRO:CG</value></node>
- <node>PRO:CB<value>PRO:CB</value></node>
- <node>SER:CA<value>SER:CA</value></node>
- <node>SER:HA<value>SER:HA</value></node>
- <node>SER:CB<value>SER:CB</value></node>
- <node>SER:OG<value>SER:OG</value></node>
- <node>SER:HG<value>SER:HG</value></node>
- <node>THR:CA<value>THR:CA</value></node>
- <node>THR:HA<value>THR:HA</value></node>
- <node>THR:CB<value>THR:CB</value></node>
- <node>THR:HB<value>THR:HB</value></node>
- <node>THR:CG2<value>THR:CG2</value></node>
- <node>THR:OG1<value>THR:OG1</value></node>
- <node>THR:HG1<value>THR:HG1</value></node>
- <node>TRP:CA<value>TRP:CA</value></node>
- <node>TRP:HA<value>TRP:HA</value></node>
- <node>TRP:CB<value>TRP:CB</value></node>
- <node>TRP:CG<value>TRP:CG</value></node>
- <node>TRP:CD1<value>TRP:CD1</value></node>
- <node>TRP:HD1<value>TRP:HD1</value></node>
- <node>TRP:NE1<value>TRP:NE1</value></node>
- <node>TRP:HE1<value>TRP:HE1</value></node>
- <node>TRP:CE2<value>TRP:CE2</value></node>
- <node>TRP:CZ2<value>TRP:CZ2</value></node>
- <node>TRP:HZ2<value>TRP:HZ2</value></node>
- <node>TRP:CH2<value>TRP:CH2</value></node>
- <node>TRP:HH2<value>TRP:HH2</value></node>
- <node>TRP:CZ3<value>TRP:CZ3</value></node>
- <node>TRP:HZ3<value>TRP:HZ3</value></node>
- <node>TRP:CE3<value>TRP:CE3</value></node>
- <node>TRP:HE3<value>TRP:HE3</value></node>
- <node>TRP:CD2<value>TRP:CD2</value></node>
- <node>TYR:CA<value>TYR:CA</value></node>
- <node>TYR:HA<value>TYR:HA</value></node>
- <node>TYR:CB<value>TYR:CB</value></node>
- <node>TYR:CG<value>TYR:CG</value></node>
- <node>TYR:CD1<value>TYR:CD1</value></node>
- <node>TYR:HD1<value>TYR:HD1</value></node>
- <node>TYR:CE1<value>TYR:CE1</value></node>
- <node>TYR:HE1<value>TYR:HE1</value></node>
- <node>TYR:CZ<value>TYR:CZ</value></node>
- <node>TYR:OH<value>TYR:OH</value></node>
- <node>TYR:HH<value>TYR:HH</value></node>
- <node>TYR:CE2<value>TYR:CE2</value></node>
- <node>TYR:HE2<value>TYR:HE2</value></node>
- <node>TYR:CD2<value>TYR:CD2</value></node>
- <node>TYR:HD2<value>TYR:HD2</value></node>
- <node>VAL:CA<value>VAL:CA</value></node>
- <node>VAL:HA<value>VAL:HA</value></node>
- <node>VAL:CB<value>VAL:CB</value></node>
- <node>VAL:HB<value>VAL:HB</value></node>
- <node>VAL:CG1<value>VAL:CG1</value></node>
- <node>VAL:CG2<value>VAL:CG2</value></node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Names.DNA.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,174 +0,0 @@
-<node>DNA<value>PDB</value>
- <node>C:P<value>C:P</value></node>
- <node>DC:OP1<value>C:O1P</value></node>
- <node>DC:OP2<value>C:O2P</value></node>
- <node>DC:*<value>C:*</value></node>
- <node>C:OP1<value>C:O1P</value></node>
- <node>C:OP2<value>C:O2P</value></node>
- <node>C:O5'<value>C:O5*</value></node>
- <node>C:C5'<value>C:C5*</value></node>
- <node>C:H5'<value>C:1H5*</value></node>
- <node>C:H5''<value>C:2H5*</value></node>
- <node>C:C4'<value>C:C4*</value></node>
- <node>C:H4'<value>C:H4*</value></node>
- <node>C:O4'<value>C:O4*</value></node>
- <node>C:C1'<value>C:C1*</value></node>
- <node>C:H1'<value>C:H1*</value></node>
- <node>C:N1<value>C:N1</value></node>
- <node>C:C6<value>C:C6</value></node>
- <node>C:H6<value>C:H6</value></node>
- <node>C:C5<value>C:C5</value></node>
- <node>C:H5<value>C:H5</value></node>
- <node>C:C4<value>C:C4</value></node>
- <node>C:N4<value>C:N4</value></node>
- <node>C:H41<value>C:1H4</value></node>
- <node>C:H42<value>C:2H4</value></node>
- <node>C:N3<value>C:N3</value></node>
- <node>C:C2<value>C:C2</value></node>
- <node>C:O2<value>C:O2</value></node>
- <node>C:O2'<value>C:O2*</value></node>
- <node>C:HO2'<value>C:HO3*</value></node>
- <node>C:C3'<value>C:C3*</value></node>
- <node>C:H3'<value>C:H3*</value></node>
- <node>C:C2'<value>C:C2*</value></node>
- <node>C:H2'<value>C:1H2*</value></node>
- <node>C:H2''<value>C:2H2*</value></node>
- <node>C:O3'<value>C:O3*</value></node>
- <node>A:P<value>A:P</value></node>
- <node>DA:OP1<value>A:O1P</value></node>
- <node>DA:OP2<value>A:O2P</value></node>
- <node>DA:*<value>A:*</value></node>
- <node>A:OP1<value>A:O1P</value></node>
- <node>A:OP2<value>A:O2P</value></node>
- <node>A:O5'<value>A:O5*</value></node>
- <node>A:C5'<value>A:C5*</value></node>
- <node>A:H5'<value>A:1H5*</value></node>
- <node>A:H5''<value>A:2H5*</value></node>
- <node>A:C4'<value>A:C4*</value></node>
- <node>A:H4'<value>A:H4*</value></node>
- <node>A:O4'<value>A:O4*</value></node>
- <node>A:C1'<value>A:C1*</value></node>
- <node>A:H1'<value>A:H1*</value></node>
- <node>A:N9<value>A:N9</value></node>
- <node>A:C8<value>A:C8</value></node>
- <node>A:H8<value>A:H8</value></node>
- <node>A:N7<value>A:N7</value></node>
- <node>A:C5<value>A:C5</value></node>
- <node>A:C6<value>A:C6</value></node>
- <node>A:N6<value>A:N6</value></node>
- <node>A:H61<value>A:1H6</value></node>
- <node>A:H62<value>A:2H6</value></node>
- <node>A:N1<value>A:N1</value></node>
- <node>A:C2<value>A:C2</value></node>
- <node>A:H2<value>A:2H</value></node>
- <node>A:N3<value>A:N3</value></node>
- <node>A:C4<value>A:C4</value></node>
- <node>A:C3'<value>A:C3*</value></node>
- <node>A:H3'<value>A:H3*</value></node>
- <node>A:C2'<value>A:C2*</value></node>
- <node>A:H2'<value>A:1H2*</value></node>
- <node>A:H2''<value>A:2H2*</value></node>
- <node>A:O3'<value>A:O3*</value></node>
- <node>U:P<value>U:P</value></node>
- <node>U:OP1<value>U:O1P</value></node>
- <node>U:OP2<value>U:O2P</value></node>
- <node>U:O5'<value>U:O5*</value></node>
- <node>U:C5'<value>U:C5*</value></node>
- <node>U:H5'<value>U:1H5*</value></node>
- <node>U:H5''<value>U:2H5*</value></node>
- <node>U:C4'<value>U:C4*</value></node>
- <node>U:H4'<value>U:H4*</value></node>
- <node>U:O4'<value>U:O4*</value></node>
- <node>U:C1'<value>U:C1*</value></node>
- <node>U:H1'<value>U:H1*</value></node>
- <node>U:N1<value>U:N1</value></node>
- <node>U:C6<value>U:C6</value></node>
- <node>U:H6<value>U:H6</value></node>
- <node>U:C5<value>U:C5</value></node>
- <node>U:C4<value>U:C4</value></node>
- <node>U:O4<value>U:O4</value></node>
- <node>U:N3<value>U:N3</value></node>
- <node>U:H3<value>U:H3</value></node>
- <node>U:C2<value>U:C2</value></node>
- <node>U:O2<value>U:O2</value></node>
- <node>U:O2'<value>U:O2*</value></node>
- <node>U:HO2'<value>U:HO2*</value></node>
- <node>U:C3'<value>U:C3*</value></node>
- <node>U:H3'<value>U:H3*</value></node>
- <node>U:C2'<value>U:C2*</value></node>
- <node>U:H2'<value>U:1H2*</value></node>
- <node>U:H2''<value>U:2H2*</value></node>
- <node>U:O3'<value>U:O3*</value></node>
-
- <node>T:P<value>T:P</value></node>
- <node>DT:OP1<value>T:O1P</value></node>
- <node>DT:OP2<value>T:O2P</value></node>
- <node>DT:*<value>T:*</value></node>
- <node>T:OP1<value>T:O1P</value></node>
- <node>T:OP2<value>T:O2P</value></node>
- <node>T:O5'<value>T:O5*</value></node>
- <node>T:C5'<value>T:C5*</value></node>
- <node>T:H5'<value>T:1H5*</value></node>
- <node>T:H5''<value>T:2H5*</value></node>
- <node>T:C4'<value>T:C4*</value></node>
- <node>T:H4'<value>T:H4*</value></node>
- <node>T:O4'<value>T:O4*</value></node>
- <node>T:C1'<value>T:C1*</value></node>
- <node>T:H1'<value>T:H1*</value></node>
- <node>T:N1<value>T:N1</value></node>
- <node>T:C6<value>T:C6</value></node>
- <node>T:H6<value>T:H6</value></node>
- <node>T:C5<value>T:C5</value></node>
- <node>T:C7<value>T:C5M</value></node>
- <node>T:H71<value>T:1H5M</value></node>
- <node>T:H72<value>T:2H5M</value></node>
- <node>T:H73<value>T:3H5M</value></node>
- <node>T:C4<value>T:C4</value></node>
- <node>T:O4<value>T:O4</value></node>
- <node>T:N3<value>T:N3</value></node>
- <node>T:C2<value>T:C2</value></node>
- <node>T:O2<value>T:O2</value></node>
- <node>T:C3'<value>T:C3*</value></node>
- <node>T:H3'<value>T:H3*</value></node>
- <node>T:C2'<value>T:C2*</value></node>
- <node>T:H2'<value>T:1H2*</value></node>
- <node>T:H2''<value>T:2H2*</value></node>
- <node>T:O3'<value>T:O3*</value></node>
- <node>T:H3<value>T:3H</value></node>
- <node>G:P<value>G:P</value></node>
- <node>DG:OP1<value>G:O1P</value></node>
- <node>DG:OP2<value>G:O2P</value></node>
- <node>DG:*<value>G:*</value></node>
- <node>G:OP1<value>G:O1P</value></node>
- <node>G:OP2<value>G:O2P</value></node>
- <node>G:O5'<value>G:O5*</value></node>
- <node>G:C5'<value>G:C5*</value></node>
- <node>G:H5'<value>G:1H5*</value></node>
- <node>G:H5''<value>G:2H5*</value></node>
- <node>G:C4'<value>G:C4*</value></node>
- <node>G:H4'<value>G:H4*</value></node>
- <node>G:O4'<value>G:O4*</value></node>
- <node>G:C1'<value>G:C1*</value></node>
- <node>G:H1'<value>G:H1*</value></node>
- <node>G:N9<value>G:N9</value></node>
- <node>G:C8<value>G:C8</value></node>
- <node>G:H8<value>G:H8</value></node>
- <node>G:N7<value>G:N7</value></node>
- <node>G:C5<value>G:C5</value></node>
- <node>G:C6<value>G:C6</value></node>
- <node>G:O6<value>G:O6</value></node>
- <node>G:N1<value>G:N1</value></node>
- <node>G:H1<value>G:1H</value></node>
- <node>G:C2<value>G:C2</value></node>
- <node>G:N2<value>G:N2</value></node>
- <node>G:H21<value>G:1H2</value></node>
- <node>G:H22<value>G:2H2</value></node>
- <node>G:N3<value>G:N3</value></node>
- <node>G:C4<value>G:C4</value></node>
- <node>G:C3'<value>G:C3*</value></node>
- <node>G:H3'<value>G:H3*</value></node>
- <node>G:C2'<value>G:C2*</value></node>
- <node>G:H2'<value>G:1H2*</value></node>
- <node>G:H2''<value>G:2H2*</value></node>
- <node>G:O3'<value>G:O3*</value></node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Names.Discover.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,255 +0,0 @@
-<node>Discover<value>PDB</value>
- <node>*:H1<value>*:1H</value></node>
- <node>*:H2<value>*:2H</value></node>
- <node>*:H3<value>*:3H</value></node>
- <node>*:N<value>*:N</value></node>
- <node>*:O<value>*:O</value></node>
- <node>*:C<value>*:C</value></node>
- <node>*:HN<value>*:H</value></node>
- <node>ALA:CA<value>ALA:CA</value></node>
- <node>ALA:HA<value>ALA:HA</value></node>
- <node>ALA:CB<value>ALA:CB</value></node>
- <node>ALA:HB1<value>ALA:1HB</value></node>
- <node>ALA:HB2<value>ALA:2HB</value></node>
- <node>ALA:HB3<value>ALA:3HB</value></node>
- <node>ARG:CA<value>ARG:CA</value></node>
- <node>ARG:HA<value>ARG:HA</value></node>
- <node>ARG:CB<value>ARG:CB</value></node>
- <node>ARG:HB1<value>ARG:1HB</value></node>
- <node>ARG:HB2<value>ARG:2HB</value></node>
- <node>ARG:CG<value>ARG:CG</value></node>
- <node>ARG:HG1<value>ARG:1HG</value></node>
- <node>ARG:HG2<value>ARG:2HG</value></node>
- <node>ARG:CD<value>ARG:CD</value></node>
- <node>ARG:HD1<value>ARG:1HD</value></node>
- <node>ARG:HD2<value>ARG:2HD</value></node>
- <node>ARG:NE<value>ARG:NE</value></node>
- <node>ARG:HE<value>ARG:HE</value></node>
- <node>ARG:CZ<value>ARG:CZ</value></node>
- <node>ARG:NH1<value>ARG:NH1</value></node>
- <node>ARG:HH11<value>ARG:1HH1</value></node>
- <node>ARG:HH12<value>ARG:2HH1</value></node>
- <node>ARG:NH2<value>ARG:NH2</value></node>
- <node>ARG:HH21<value>ARG:1HH2</value></node>
- <node>ARG:HH22<value>ARG:2HH2</value></node>
- <node>ASN:CA<value>ASN:CA</value></node>
- <node>ASN:HA<value>ASN:HA</value></node>
- <node>ASN:CB<value>ASN:CB</value></node>
- <node>ASN:HB1<value>ASN:1HB</value></node>
- <node>ASN:HB2<value>ASN:2HB</value></node>
- <node>ASN:CG<value>ASN:CG</value></node>
- <node>ASN:OD1<value>ASN:OD1</value></node>
- <node>ASN:ND2<value>ASN:ND2</value></node>
- <node>ASN:HD21<value>ASN:1HD2</value></node>
- <node>ASN:HD22<value>ASN:2HD2</value></node>
- <node>ASP:CA<value>ASP:CA</value></node>
- <node>ASP:HA<value>ASP:HA</value></node>
- <node>ASP:CB<value>ASP:CB</value></node>
- <node>ASP:HB1<value>ASP:1HB</value></node>
- <node>ASP:HB2<value>ASP:2HB</value></node>
- <node>ASP:CG<value>ASP:CG</value></node>
- <node>ASP:OD1<value>ASP:OD1</value></node>
- <node>ASP:OD2<value>ASP:OD2</value></node>
- <node>CYS:CA<value>CYS:CA</value></node>
- <node>CYS:HA<value>CYS:HA</value></node>
- <node>CYS:CB<value>CYS:CB</value></node>
- <node>CYS:HB1<value>CYS:1HB</value></node>
- <node>CYS:HB2<value>CYS:2HB</value></node>
- <node>CYS:SG<value>CYS:SG</value></node>
- <node>CYS:HG<value>CYS:HG</value></node>
- <node>GLU:CA<value>GLU:CA</value></node>
- <node>GLU:HA<value>GLU:HA</value></node>
- <node>GLU:CB<value>GLU:CB</value></node>
- <node>GLU:HB1<value>GLU:1HB</value></node>
- <node>GLU:HB2<value>GLU:2HB</value></node>
- <node>GLU:CG<value>GLU:CG</value></node>
- <node>GLU:HG1<value>GLU:1HG</value></node>
- <node>GLU:HG2<value>GLU:2HG</value></node>
- <node>GLU:CD<value>GLU:CD</value></node>
- <node>GLU:OE1<value>GLU:OE1</value></node>
- <node>GLU:OE2<value>GLU:OE2</value></node>
- <node>GLN:CA<value>GLN:CA</value></node>
- <node>GLN:HA<value>GLN:HA</value></node>
- <node>GLN:CB<value>GLN:CB</value></node>
- <node>GLN:HB1<value>GLN:1HB</value></node>
- <node>GLN:HB2<value>GLN:2HB</value></node>
- <node>GLN:CG<value>GLN:CG</value></node>
- <node>GLN:HG1<value>GLN:1HG</value></node>
- <node>GLN:HG2<value>GLN:2HG</value></node>
- <node>GLN:CD<value>GLN:CD</value></node>
- <node>GLN:OE1<value>GLN:OE1</value></node>
- <node>GLN:NE2<value>GLN:NE2</value></node>
- <node>GLN:HE21<value>GLN:1HE2</value></node>
- <node>GLN:HE22<value>GLN:2HE2</value></node>
- <node>GLY:CA<value>GLY:CA</value></node>
- <node>GLY:HA1<value>GLY:1HA</value></node>
- <node>GLY:HA2<value>GLY:2HA</value></node>
- <node>HIS:CA<value>HIS:CA</value></node>
- <node>HIS:HA<value>HIS:HA</value></node>
- <node>HIS:CB<value>HIS:CB</value></node>
- <node>HIS:HB1<value>HIS:1HB</value></node>
- <node>HIS:HB2<value>HIS:2HB</value></node>
- <node>HIS:CG<value>HIS:CG</value></node>
- <node>HIS:ND1<value>HIS:ND1</value></node>
- <node>HIS:HD1<value>HIS:HD1</value></node>
- <node>HIS:CE1<value>HIS:CE1</value></node>
- <node>HIS:HE1<value>HIS:HE1</value></node>
- <node>HIS:NE2<value>HIS:NE2</value></node>
- <node>HIS:HE2<value>HIS:HE2</value></node>
- <node>HIS:CD2<value>HIS:CD2</value></node>
- <node>HIS:HD2<value>HIS:HD2</value></node>
- <node>ILE:CA<value>ILE:CA</value></node>
- <node>ILE:HA<value>ILE:HA</value></node>
- <node>ILE:CB<value>ILE:CB</value></node>
- <node>ILE:HB<value>ILE:HB</value></node>
- <node>ILE:CG2<value>ILE:CG2</value></node>
- <node>ILE:HG21<value>ILE:1HG2</value></node>
- <node>ILE:HG22<value>ILE:2HG2</value></node>
- <node>ILE:HG23<value>ILE:3HG2</value></node>
- <node>ILE:CG1<value>ILE:CG1</value></node>
- <node>ILE:HG11<value>ILE:1HG1</value></node>
- <node>ILE:HG12<value>ILE:2HG1</value></node>
- <node>ILE:CD1<value>ILE:CD1</value></node>
- <node>ILE:HD11<value>ILE:1HD1</value></node>
- <node>ILE:HD12<value>ILE:2HD1</value></node>
- <node>ILE:HD13<value>ILE:3HD1</value></node>
- <node>LEU:CA<value>LEU:CA</value></node>
- <node>LEU:HA<value>LEU:HA</value></node>
- <node>LEU:CB<value>LEU:CB</value></node>
- <node>LEU:HB1<value>LEU:1HB</value></node>
- <node>LEU:HB2<value>LEU:2HB</value></node>
- <node>LEU:CG<value>LEU:CG</value></node>
- <node>LEU:HG<value>LEU:HG</value></node>
- <node>LEU:CD1<value>LEU:CD1</value></node>
- <node>LEU:HD11<value>LEU:1HD1</value></node>
- <node>LEU:HD12<value>LEU:2HD1</value></node>
- <node>LEU:HD13<value>LEU:3HD1</value></node>
- <node>LEU:CD2<value>LEU:CD2</value></node>
- <node>LEU:HD21<value>LEU:1HD2</value></node>
- <node>LEU:HD22<value>LEU:2HD2</value></node>
- <node>LEU:HD23<value>LEU:3HD2</value></node>
- <node>LYS:CA<value>LYS:CA</value></node>
- <node>LYS:HA<value>LYS:HA</value></node>
- <node>LYS:CB<value>LYS:CB</value></node>
- <node>LYS:HB1<value>LYS:1HB</value></node>
- <node>LYS:HB2<value>LYS:2HB</value></node>
- <node>LYS:CG<value>LYS:CG</value></node>
- <node>LYS:HG1<value>LYS:1HG</value></node>
- <node>LYS:HG2<value>LYS:2HG</value></node>
- <node>LYS:CD<value>LYS:CD</value></node>
- <node>LYS:HD1<value>LYS:1HD</value></node>
- <node>LYS:HD2<value>LYS:2HD</value></node>
- <node>LYS:CE<value>LYS:CE</value></node>
- <node>LYS:HE1<value>LYS:1HE</value></node>
- <node>LYS:HE2<value>LYS:2HE</value></node>
- <node>LYS:NZ<value>LYS:NZ</value></node>
- <node>LYS:HZ1<value>LYS:1HZ</value></node>
- <node>LYS:HZ2<value>LYS:2HZ</value></node>
- <node>LYS:HZ3<value>LYS:3HZ</value></node>
- <node>MET:CA<value>MET:CA</value></node>
- <node>MET:HA<value>MET:HA</value></node>
- <node>MET:CB<value>MET:CB</value></node>
- <node>MET:HB1<value>MET:1HB</value></node>
- <node>MET:HB2<value>MET:2HB</value></node>
- <node>MET:CG<value>MET:CG</value></node>
- <node>MET:HG1<value>MET:1HG</value></node>
- <node>MET:HG2<value>MET:2HG</value></node>
- <node>MET:SD<value>MET:SD</value></node>
- <node>MET:CE<value>MET:CE</value></node>
- <node>MET:HE1<value>MET:1HE</value></node>
- <node>MET:HE2<value>MET:2HE</value></node>
- <node>MET:HE3<value>MET:3HE</value></node>
- <node>PHE:CA<value>PHE:CA</value></node>
- <node>PHE:HA<value>PHE:HA</value></node>
- <node>PHE:CB<value>PHE:CB</value></node>
- <node>PHE:HB1<value>PHE:1HB</value></node>
- <node>PHE:HB2<value>PHE:2HB</value></node>
- <node>PHE:CG<value>PHE:CG</value></node>
- <node>PHE:CD1<value>PHE:CD1</value></node>
- <node>PHE:HD1<value>PHE:HD1</value></node>
- <node>PHE:CE1<value>PHE:CE1</value></node>
- <node>PHE:HE1<value>PHE:HE1</value></node>
- <node>PHE:CZ<value>PHE:CZ</value></node>
- <node>PHE:HZ<value>PHE:HZ</value></node>
- <node>PHE:CE2<value>PHE:CE2</value></node>
- <node>PHE:HE2<value>PHE:HE2</value></node>
- <node>PHE:CD2<value>PHE:CD2</value></node>
- <node>PHE:HD2<value>PHE:HD2</value></node>
- <node>PRO:CA<value>PRO:CA</value></node>
- <node>PRO:HA<value>PRO:HA</value></node>
- <node>PRO:CD<value>PRO:CD</value></node>
- <node>PRO:HD1<value>PRO:1HD</value></node>
- <node>PRO:HD2<value>PRO:2HD</value></node>
- <node>PRO:CG<value>PRO:CG</value></node>
- <node>PRO:HG1<value>PRO:1HG</value></node>
- <node>PRO:HG2<value>PRO:2HG</value></node>
- <node>PRO:CB<value>PRO:CB</value></node>
- <node>PRO:HB1<value>PRO:1HB</value></node>
- <node>PRO:HB2<value>PRO:2HB</value></node>
- <node>SER:CA<value>SER:CA</value></node>
- <node>SER:HA<value>SER:HA</value></node>
- <node>SER:CB<value>SER:CB</value></node>
- <node>SER:HB1<value>SER:1HB</value></node>
- <node>SER:HB2<value>SER:2HB</value></node>
- <node>SER:OG<value>SER:OG</value></node>
- <node>SER:HG<value>SER:HG</value></node>
- <node>THR:CA<value>THR:CA</value></node>
- <node>THR:HA<value>THR:HA</value></node>
- <node>THR:CB<value>THR:CB</value></node>
- <node>THR:HB<value>THR:HB</value></node>
- <node>THR:CG2<value>THR:CG2</value></node>
- <node>THR:HG21<value>THR:1HG2</value></node>
- <node>THR:HG22<value>THR:2HG2</value></node>
- <node>THR:HG23<value>THR:3HG2</value></node>
- <node>THR:OG1<value>THR:OG1</value></node>
- <node>THR:HG1<value>THR:HG1</value></node>
- <node>TRP:CA<value>TRP:CA</value></node>
- <node>TRP:HA<value>TRP:HA</value></node>
- <node>TRP:CB<value>TRP:CB</value></node>
- <node>TRP:HB1<value>TRP:1HB</value></node>
- <node>TRP:HB2<value>TRP:2HB</value></node>
- <node>TRP:CG<value>TRP:CG</value></node>
- <node>TRP:CD1<value>TRP:CD1</value></node>
- <node>TRP:HD1<value>TRP:HD1</value></node>
- <node>TRP:NE1<value>TRP:NE1</value></node>
- <node>TRP:HE1<value>TRP:HE1</value></node>
- <node>TRP:CE2<value>TRP:CE2</value></node>
- <node>TRP:CZ2<value>TRP:CZ2</value></node>
- <node>TRP:HZ2<value>TRP:HZ2</value></node>
- <node>TRP:CH2<value>TRP:CH2</value></node>
- <node>TRP:HH2<value>TRP:HH2</value></node>
- <node>TRP:CZ3<value>TRP:CZ3</value></node>
- <node>TRP:HZ3<value>TRP:HZ3</value></node>
- <node>TRP:CE3<value>TRP:CE3</value></node>
- <node>TRP:HE3<value>TRP:HE3</value></node>
- <node>TRP:CD2<value>TRP:CD2</value></node>
- <node>TYR:CA<value>TYR:CA</value></node>
- <node>TYR:HA<value>TYR:HA</value></node>
- <node>TYR:CB<value>TYR:CB</value></node>
- <node>TYR:HB1<value>TYR:1HB</value></node>
- <node>TYR:HB2<value>TYR:2HB</value></node>
- <node>TYR:CG<value>TYR:CG</value></node>
- <node>TYR:CD1<value>TYR:CD1</value></node>
- <node>TYR:HD1<value>TYR:HD1</value></node>
- <node>TYR:CE1<value>TYR:CE1</value></node>
- <node>TYR:HE1<value>TYR:HE1</value></node>
- <node>TYR:CZ<value>TYR:CZ</value></node>
- <node>TYR:OH<value>TYR:OH</value></node>
- <node>TYR:HH<value>TYR:HH</value></node>
- <node>TYR:CE2<value>TYR:CE2</value></node>
- <node>TYR:HE2<value>TYR:HE2</value></node>
- <node>TYR:CD2<value>TYR:CD2</value></node>
- <node>TYR:HD2<value>TYR:HD2</value></node>
- <node>VAL:CA<value>VAL:CA</value></node>
- <node>VAL:HA<value>VAL:HA</value></node>
- <node>VAL:CB<value>VAL:CB</value></node>
- <node>VAL:HB<value>VAL:HB</value></node>
- <node>VAL:CG1<value>VAL:CG1</value></node>
- <node>VAL:HG11<value>VAL:1HG1</value></node>
- <node>VAL:HG12<value>VAL:2HG1</value></node>
- <node>VAL:HG13<value>VAL:3HG1</value></node>
- <node>VAL:CG2<value>VAL:CG2</value></node>
- <node>VAL:HG21<value>VAL:1HG2</value></node>
- <node>VAL:HG22<value>VAL:2HG2</value></node>
- <node>VAL:HG23<value>VAL:3HG2</value></node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Names.Star.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,261 +0,0 @@
-<node>Star<value>PDB</value>
- <node>*:H1<value>*:1H</value></node>
- <node>*:H2<value>*:2H</value></node>
- <node>*:H3<value>*:3H</value></node>
- <node>*:HT1<value>*:1H</value></node>
- <node>*:HT2<value>*:2H</value></node>
- <node>*:HT3<value>*:3H</value></node>
- <node>*:OT1<value>*:O</value></node>
- <node>*:OT2<value>*:OXT</value></node>
- <node>*:N<value>*:N</value></node>
- <node>*:O<value>*:O</value></node>
- <node>*:C<value>*:C</value></node>
- <node>*:HN<value>*:H</value></node>
- <node>*:H<value>*:H</value></node>
- <node>ALA:CA<value>ALA:CA</value></node>
- <node>ALA:HA<value>ALA:HA</value></node>
- <node>ALA:CB<value>ALA:CB</value></node>
- <node>ALA:HB1<value>ALA:1HB</value></node>
- <node>ALA:HB2<value>ALA:2HB</value></node>
- <node>ALA:HB3<value>ALA:3HB</value></node>
- <node>ARG:CA<value>ARG:CA</value></node>
- <node>ARG:HA<value>ARG:HA</value></node>
- <node>ARG:CB<value>ARG:CB</value></node>
- <node>ARG:HB2<value>ARG:1HB</value></node>
- <node>ARG:HB3<value>ARG:2HB</value></node>
- <node>ARG:CG<value>ARG:CG</value></node>
- <node>ARG:HG2<value>ARG:1HG</value></node>
- <node>ARG:HG3<value>ARG:2HG</value></node>
- <node>ARG:CD<value>ARG:CD</value></node>
- <node>ARG:HD2<value>ARG:1HD</value></node>
- <node>ARG:HD3<value>ARG:2HD</value></node>
- <node>ARG:NE<value>ARG:NE</value></node>
- <node>ARG:HE<value>ARG:HE</value></node>
- <node>ARG:CZ<value>ARG:CZ</value></node>
- <node>ARG:NH1<value>ARG:NH1</value></node>
- <node>ARG:HH11<value>ARG:1HH1</value></node>
- <node>ARG:HH12<value>ARG:2HH1</value></node>
- <node>ARG:NH2<value>ARG:NH2</value></node>
- <node>ARG:HH21<value>ARG:1HH2</value></node>
- <node>ARG:HH22<value>ARG:2HH2</value></node>
- <node>ASN:CA<value>ASN:CA</value></node>
- <node>ASN:HA<value>ASN:HA</value></node>
- <node>ASN:CB<value>ASN:CB</value></node>
- <node>ASN:HB2<value>ASN:1HB</value></node>
- <node>ASN:HB3<value>ASN:2HB</value></node>
- <node>ASN:CG<value>ASN:CG</value></node>
- <node>ASN:OD1<value>ASN:OD1</value></node>
- <node>ASN:ND2<value>ASN:ND2</value></node>
- <node>ASN:HD21<value>ASN:1HD2</value></node>
- <node>ASN:HD22<value>ASN:2HD2</value></node>
- <node>ASP:CA<value>ASP:CA</value></node>
- <node>ASP:HA<value>ASP:HA</value></node>
- <node>ASP:CB<value>ASP:CB</value></node>
- <node>ASP:HB2<value>ASP:1HB</value></node>
- <node>ASP:HB3<value>ASP:2HB</value></node>
- <node>ASP:CG<value>ASP:CG</value></node>
- <node>ASP:OD1<value>ASP:OD1</value></node>
- <node>ASP:OD2<value>ASP:OD2</value></node>
- <node>CYS:CA<value>CYS:CA</value></node>
- <node>CYS:HA<value>CYS:HA</value></node>
- <node>CYS:CB<value>CYS:CB</value></node>
- <node>CYS:HB2<value>CYS:1HB</value></node>
- <node>CYS:HB3<value>CYS:2HB</value></node>
- <node>CYS:SG<value>CYS:SG</value></node>
- <node>CYS:HG<value>CYS:HG</value></node>
- <node>GLU:CA<value>GLU:CA</value></node>
- <node>GLU:HA<value>GLU:HA</value></node>
- <node>GLU:CB<value>GLU:CB</value></node>
- <node>GLU:HB2<value>GLU:1HB</value></node>
- <node>GLU:HB3<value>GLU:2HB</value></node>
- <node>GLU:CG<value>GLU:CG</value></node>
- <node>GLU:HG2<value>GLU:1HG</value></node>
- <node>GLU:HG3<value>GLU:2HG</value></node>
- <node>GLU:CD<value>GLU:CD</value></node>
- <node>GLU:OE1<value>GLU:OE1</value></node>
- <node>GLU:OE2<value>GLU:OE2</value></node>
- <node>GLN:CA<value>GLN:CA</value></node>
- <node>GLN:HA<value>GLN:HA</value></node>
- <node>GLN:CB<value>GLN:CB</value></node>
- <node>GLN:HB2<value>GLN:1HB</value></node>
- <node>GLN:HB3<value>GLN:2HB</value></node>
- <node>GLN:CG<value>GLN:CG</value></node>
- <node>GLN:HG2<value>GLN:1HG</value></node>
- <node>GLN:HG3<value>GLN:2HG</value></node>
- <node>GLN:CD<value>GLN:CD</value></node>
- <node>GLN:OE1<value>GLN:OE1</value></node>
- <node>GLN:NE2<value>GLN:NE2</value></node>
- <node>GLN:HE21<value>GLN:1HE2</value></node>
- <node>GLN:HE22<value>GLN:2HE2</value></node>
- <node>GLY:CA<value>GLY:CA</value></node>
- <node>GLY:HA2<value>GLY:1HA</value></node>
- <node>GLY:HA3<value>GLY:2HA</value></node>
- <node>HIS:CA<value>HIS:CA</value></node>
- <node>HIS:HA<value>HIS:HA</value></node>
- <node>HIS:CB<value>HIS:CB</value></node>
- <node>HIS:HB2<value>HIS:1HB</value></node>
- <node>HIS:HB3<value>HIS:2HB</value></node>
- <node>HIS:CG<value>HIS:CG</value></node>
- <node>HIS:ND1<value>HIS:ND1</value></node>
- <node>HIS:HD1<value>HIS:HD1</value></node>
- <node>HIS:CE1<value>HIS:CE1</value></node>
- <node>HIS:HE1<value>HIS:HE1</value></node>
- <node>HIS:NE2<value>HIS:NE2</value></node>
- <node>HIS:HE2<value>HIS:HE2</value></node>
- <node>HIS:CD2<value>HIS:CD2</value></node>
- <node>HIS:HD2<value>HIS:HD2</value></node>
- <node>ILE:CA<value>ILE:CA</value></node>
- <node>ILE:HA<value>ILE:HA</value></node>
- <node>ILE:CB<value>ILE:CB</value></node>
- <node>ILE:HB<value>ILE:HB</value></node>
- <node>ILE:CG2<value>ILE:CG2</value></node>
- <node>ILE:HG21<value>ILE:1HG2</value></node>
- <node>ILE:HG22<value>ILE:2HG2</value></node>
- <node>ILE:HG23<value>ILE:3HG2</value></node>
- <node>ILE:CG1<value>ILE:CG1</value></node>
- <node>ILE:HG12<value>ILE:1HG1</value></node>
- <node>ILE:HG13<value>ILE:2HG1</value></node>
- <node>ILE:CD1<value>ILE:CD1</value></node>
- <node>ILE:HD11<value>ILE:1HD1</value></node>
- <node>ILE:HD12<value>ILE:2HD1</value></node>
- <node>ILE:HD13<value>ILE:3HD1</value></node>
- <node>LEU:CA<value>LEU:CA</value></node>
- <node>LEU:HA<value>LEU:HA</value></node>
- <node>LEU:CB<value>LEU:CB</value></node>
- <node>LEU:HB2<value>LEU:1HB</value></node>
- <node>LEU:HB3<value>LEU:2HB</value></node>
- <node>LEU:CG<value>LEU:CG</value></node>
- <node>LEU:HG<value>LEU:HG</value></node>
- <node>LEU:CD1<value>LEU:CD1</value></node>
- <node>LEU:HD11<value>LEU:1HD1</value></node>
- <node>LEU:HD12<value>LEU:2HD1</value></node>
- <node>LEU:HD13<value>LEU:3HD1</value></node>
- <node>LEU:CD2<value>LEU:CD2</value></node>
- <node>LEU:HD21<value>LEU:1HD2</value></node>
- <node>LEU:HD22<value>LEU:2HD2</value></node>
- <node>LEU:HD23<value>LEU:3HD2</value></node>
- <node>LYS:CA<value>LYS:CA</value></node>
- <node>LYS:HA<value>LYS:HA</value></node>
- <node>LYS:CB<value>LYS:CB</value></node>
- <node>LYS:HB2<value>LYS:1HB</value></node>
- <node>LYS:HB3<value>LYS:2HB</value></node>
- <node>LYS:CG<value>LYS:CG</value></node>
- <node>LYS:HG2<value>LYS:1HG</value></node>
- <node>LYS:HG3<value>LYS:2HG</value></node>
- <node>LYS:CD<value>LYS:CD</value></node>
- <node>LYS:HD2<value>LYS:1HD</value></node>
- <node>LYS:HD3<value>LYS:2HD</value></node>
- <node>LYS:CE<value>LYS:CE</value></node>
- <node>LYS:HE2<value>LYS:1HE</value></node>
- <node>LYS:HE3<value>LYS:2HE</value></node>
- <node>LYS:NZ<value>LYS:NZ</value></node>
- <node>LYS:HZ1<value>LYS:1HZ</value></node>
- <node>LYS:HZ2<value>LYS:2HZ</value></node>
- <node>LYS:HZ3<value>LYS:3HZ</value></node>
- <node>MET:CA<value>MET:CA</value></node>
- <node>MET:HA<value>MET:HA</value></node>
- <node>MET:CB<value>MET:CB</value></node>
- <node>MET:HB2<value>MET:1HB</value></node>
- <node>MET:HB3<value>MET:2HB</value></node>
- <node>MET:CG<value>MET:CG</value></node>
- <node>MET:HG2<value>MET:1HG</value></node>
- <node>MET:HG3<value>MET:2HG</value></node>
- <node>MET:SD<value>MET:SD</value></node>
- <node>MET:CE<value>MET:CE</value></node>
- <node>MET:HE1<value>MET:1HE</value></node>
- <node>MET:HE2<value>MET:2HE</value></node>
- <node>MET:HE3<value>MET:3HE</value></node>
- <node>PHE:CA<value>PHE:CA</value></node>
- <node>PHE:HA<value>PHE:HA</value></node>
- <node>PHE:CB<value>PHE:CB</value></node>
- <node>PHE:HB2<value>PHE:1HB</value></node>
- <node>PHE:HB3<value>PHE:2HB</value></node>
- <node>PHE:CG<value>PHE:CG</value></node>
- <node>PHE:CD1<value>PHE:CD1</value></node>
- <node>PHE:HD1<value>PHE:HD1</value></node>
- <node>PHE:CE1<value>PHE:CE1</value></node>
- <node>PHE:HE1<value>PHE:HE1</value></node>
- <node>PHE:CZ<value>PHE:CZ</value></node>
- <node>PHE:HZ<value>PHE:HZ</value></node>
- <node>PHE:CE2<value>PHE:CE2</value></node>
- <node>PHE:HE2<value>PHE:HE2</value></node>
- <node>PHE:CD2<value>PHE:CD2</value></node>
- <node>PHE:HD2<value>PHE:HD2</value></node>
- <node>PRO:CA<value>PRO:CA</value></node>
- <node>PRO:HA<value>PRO:HA</value></node>
- <node>PRO:CD<value>PRO:CD</value></node>
- <node>PRO:HD2<value>PRO:1HD</value></node>
- <node>PRO:HD3<value>PRO:2HD</value></node>
- <node>PRO:CG<value>PRO:CG</value></node>
- <node>PRO:HG2<value>PRO:1HG</value></node>
- <node>PRO:HG3<value>PRO:2HG</value></node>
- <node>PRO:CB<value>PRO:CB</value></node>
- <node>PRO:HB2<value>PRO:1HB</value></node>
- <node>PRO:HB3<value>PRO:2HB</value></node>
- <node>SER:CA<value>SER:CA</value></node>
- <node>SER:HA<value>SER:HA</value></node>
- <node>SER:CB<value>SER:CB</value></node>
- <node>SER:HB2<value>SER:1HB</value></node>
- <node>SER:HB3<value>SER:2HB</value></node>
- <node>SER:OG<value>SER:OG</value></node>
- <node>SER:HG<value>SER:HG</value></node>
- <node>THR:CA<value>THR:CA</value></node>
- <node>THR:HA<value>THR:HA</value></node>
- <node>THR:CB<value>THR:CB</value></node>
- <node>THR:HB<value>THR:HB</value></node>
- <node>THR:CG2<value>THR:CG2</value></node>
- <node>THR:HG21<value>THR:1HG2</value></node>
- <node>THR:HG22<value>THR:2HG2</value></node>
- <node>THR:HG23<value>THR:3HG2</value></node>
- <node>THR:OG1<value>THR:OG1</value></node>
- <node>THR:HG1<value>THR:HG1</value></node>
- <node>TRP:CA<value>TRP:CA</value></node>
- <node>TRP:HA<value>TRP:HA</value></node>
- <node>TRP:CB<value>TRP:CB</value></node>
- <node>TRP:HB2<value>TRP:1HB</value></node>
- <node>TRP:HB3<value>TRP:2HB</value></node>
- <node>TRP:CG<value>TRP:CG</value></node>
- <node>TRP:CD1<value>TRP:CD1</value></node>
- <node>TRP:HD1<value>TRP:HD1</value></node>
- <node>TRP:NE1<value>TRP:NE1</value></node>
- <node>TRP:HE1<value>TRP:HE1</value></node>
- <node>TRP:CE2<value>TRP:CE2</value></node>
- <node>TRP:CZ2<value>TRP:CZ2</value></node>
- <node>TRP:HZ2<value>TRP:HZ2</value></node>
- <node>TRP:CH2<value>TRP:CH2</value></node>
- <node>TRP:HH2<value>TRP:HH2</value></node>
- <node>TRP:CZ3<value>TRP:CZ3</value></node>
- <node>TRP:HZ3<value>TRP:HZ3</value></node>
- <node>TRP:CE3<value>TRP:CE3</value></node>
- <node>TRP:HE3<value>TRP:HE3</value></node>
- <node>TRP:CD2<value>TRP:CD2</value></node>
- <node>TYR:CA<value>TYR:CA</value></node>
- <node>TYR:HA<value>TYR:HA</value></node>
- <node>TYR:CB<value>TYR:CB</value></node>
- <node>TYR:HB2<value>TYR:1HB</value></node>
- <node>TYR:HB3<value>TYR:2HB</value></node>
- <node>TYR:CG<value>TYR:CG</value></node>
- <node>TYR:CD1<value>TYR:CD1</value></node>
- <node>TYR:HD1<value>TYR:HD1</value></node>
- <node>TYR:CE1<value>TYR:CE1</value></node>
- <node>TYR:HE1<value>TYR:HE1</value></node>
- <node>TYR:CZ<value>TYR:CZ</value></node>
- <node>TYR:OH<value>TYR:OH</value></node>
- <node>TYR:HH<value>TYR:HH</value></node>
- <node>TYR:CE2<value>TYR:CE2</value></node>
- <node>TYR:HE2<value>TYR:HE2</value></node>
- <node>TYR:CD2<value>TYR:CD2</value></node>
- <node>TYR:HD2<value>TYR:HD2</value></node>
- <node>VAL:CA<value>VAL:CA</value></node>
- <node>VAL:HA<value>VAL:HA</value></node>
- <node>VAL:CB<value>VAL:CB</value></node>
- <node>VAL:HB<value>VAL:HB</value></node>
- <node>VAL:CG1<value>VAL:CG1</value></node>
- <node>VAL:HG11<value>VAL:1HG1</value></node>
- <node>VAL:HG12<value>VAL:2HG1</value></node>
- <node>VAL:HG13<value>VAL:3HG1</value></node>
- <node>VAL:CG2<value>VAL:CG2</value></node>
- <node>VAL:HG21<value>VAL:1HG2</value></node>
- <node>VAL:HG22<value>VAL:2HG2</value></node>
- <node>VAL:HG23<value>VAL:3HG2</value></node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Names.XPLOR.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,256 +0,0 @@
-<node>XPLOR<value>PDB</value>
- <node>*:H1<value>*:1H</value></node>
- <node>*:H2<value>*:2H</value></node>
- <node>*:H3<value>*:3H</value></node>
- <node>*:N<value>*:N</value></node>
- <node>*:O<value>*:O</value></node>
- <node>*:C<value>*:C</value></node>
- <node>*:HN<value>*:H</value></node>
- <node>*:H<value>*:H</value></node>
- <node>ALA:CA<value>ALA:CA</value></node>
- <node>ALA:HA<value>ALA:HA</value></node>
- <node>ALA:CB<value>ALA:CB</value></node>
- <node>ALA:HB1<value>ALA:1HB</value></node>
- <node>ALA:HB2<value>ALA:2HB</value></node>
- <node>ALA:HB3<value>ALA:3HB</value></node>
- <node>ARG:CA<value>ARG:CA</value></node>
- <node>ARG:HA<value>ARG:HA</value></node>
- <node>ARG:CB<value>ARG:CB</value></node>
- <node>ARG:HB1<value>ARG:1HB</value></node>
- <node>ARG:HB2<value>ARG:2HB</value></node>
- <node>ARG:CG<value>ARG:CG</value></node>
- <node>ARG:HG1<value>ARG:1HG</value></node>
- <node>ARG:HG2<value>ARG:2HG</value></node>
- <node>ARG:CD<value>ARG:CD</value></node>
- <node>ARG:HD1<value>ARG:1HD</value></node>
- <node>ARG:HD2<value>ARG:2HD</value></node>
- <node>ARG:NE<value>ARG:NE</value></node>
- <node>ARG:HE<value>ARG:HE</value></node>
- <node>ARG:CZ<value>ARG:CZ</value></node>
- <node>ARG:NH1<value>ARG:NH1</value></node>
- <node>ARG:HH11<value>ARG:1HH1</value></node>
- <node>ARG:HH12<value>ARG:2HH1</value></node>
- <node>ARG:NH2<value>ARG:NH2</value></node>
- <node>ARG:HH21<value>ARG:1HH2</value></node>
- <node>ARG:HH22<value>ARG:2HH2</value></node>
- <node>ASN:CA<value>ASN:CA</value></node>
- <node>ASN:HA<value>ASN:HA</value></node>
- <node>ASN:CB<value>ASN:CB</value></node>
- <node>ASN:HB1<value>ASN:1HB</value></node>
- <node>ASN:HB2<value>ASN:2HB</value></node>
- <node>ASN:CG<value>ASN:CG</value></node>
- <node>ASN:OD1<value>ASN:OD1</value></node>
- <node>ASN:ND2<value>ASN:ND2</value></node>
- <node>ASN:HD21<value>ASN:1HD2</value></node>
- <node>ASN:HD22<value>ASN:2HD2</value></node>
- <node>ASP:CA<value>ASP:CA</value></node>
- <node>ASP:HA<value>ASP:HA</value></node>
- <node>ASP:CB<value>ASP:CB</value></node>
- <node>ASP:HB1<value>ASP:1HB</value></node>
- <node>ASP:HB2<value>ASP:2HB</value></node>
- <node>ASP:CG<value>ASP:CG</value></node>
- <node>ASP:OD1<value>ASP:OD1</value></node>
- <node>ASP:OD2<value>ASP:OD2</value></node>
- <node>CYS:CA<value>CYS:CA</value></node>
- <node>CYS:HA<value>CYS:HA</value></node>
- <node>CYS:CB<value>CYS:CB</value></node>
- <node>CYS:HB1<value>CYS:1HB</value></node>
- <node>CYS:HB2<value>CYS:2HB</value></node>
- <node>CYS:SG<value>CYS:SG</value></node>
- <node>CYS:HG<value>CYS:HG</value></node>
- <node>GLU:CA<value>GLU:CA</value></node>
- <node>GLU:HA<value>GLU:HA</value></node>
- <node>GLU:CB<value>GLU:CB</value></node>
- <node>GLU:HB1<value>GLU:1HB</value></node>
- <node>GLU:HB2<value>GLU:2HB</value></node>
- <node>GLU:CG<value>GLU:CG</value></node>
- <node>GLU:HG1<value>GLU:1HG</value></node>
- <node>GLU:HG2<value>GLU:2HG</value></node>
- <node>GLU:CD<value>GLU:CD</value></node>
- <node>GLU:OE1<value>GLU:OE1</value></node>
- <node>GLU:OE2<value>GLU:OE2</value></node>
- <node>GLN:CA<value>GLN:CA</value></node>
- <node>GLN:HA<value>GLN:HA</value></node>
- <node>GLN:CB<value>GLN:CB</value></node>
- <node>GLN:HB1<value>GLN:1HB</value></node>
- <node>GLN:HB2<value>GLN:2HB</value></node>
- <node>GLN:CG<value>GLN:CG</value></node>
- <node>GLN:HG1<value>GLN:1HG</value></node>
- <node>GLN:HG2<value>GLN:2HG</value></node>
- <node>GLN:CD<value>GLN:CD</value></node>
- <node>GLN:OE1<value>GLN:OE1</value></node>
- <node>GLN:NE2<value>GLN:NE2</value></node>
- <node>GLN:HE21<value>GLN:1HE2</value></node>
- <node>GLN:HE22<value>GLN:2HE2</value></node>
- <node>GLY:CA<value>GLY:CA</value></node>
- <node>GLY:HA1<value>GLY:1HA</value></node>
- <node>GLY:HA2<value>GLY:2HA</value></node>
- <node>HIS:CA<value>HIS:CA</value></node>
- <node>HIS:HA<value>HIS:HA</value></node>
- <node>HIS:CB<value>HIS:CB</value></node>
- <node>HIS:HB1<value>HIS:1HB</value></node>
- <node>HIS:HB2<value>HIS:2HB</value></node>
- <node>HIS:CG<value>HIS:CG</value></node>
- <node>HIS:ND1<value>HIS:ND1</value></node>
- <node>HIS:HD1<value>HIS:HD1</value></node>
- <node>HIS:CE1<value>HIS:CE1</value></node>
- <node>HIS:HE1<value>HIS:HE1</value></node>
- <node>HIS:NE2<value>HIS:NE2</value></node>
- <node>HIS:HE2<value>HIS:HE2</value></node>
- <node>HIS:CD2<value>HIS:CD2</value></node>
- <node>HIS:HD2<value>HIS:HD2</value></node>
- <node>ILE:CA<value>ILE:CA</value></node>
- <node>ILE:HA<value>ILE:HA</value></node>
- <node>ILE:CB<value>ILE:CB</value></node>
- <node>ILE:HB<value>ILE:HB</value></node>
- <node>ILE:CG2<value>ILE:CG2</value></node>
- <node>ILE:HG21<value>ILE:1HG2</value></node>
- <node>ILE:HG22<value>ILE:2HG2</value></node>
- <node>ILE:HG23<value>ILE:3HG2</value></node>
- <node>ILE:CG1<value>ILE:CG1</value></node>
- <node>ILE:HG11<value>ILE:1HG1</value></node>
- <node>ILE:HG12<value>ILE:2HG1</value></node>
- <node>ILE:CD1<value>ILE:CD1</value></node>
- <node>ILE:HD11<value>ILE:1HD1</value></node>
- <node>ILE:HD12<value>ILE:2HD1</value></node>
- <node>ILE:HD13<value>ILE:3HD1</value></node>
- <node>LEU:CA<value>LEU:CA</value></node>
- <node>LEU:HA<value>LEU:HA</value></node>
- <node>LEU:CB<value>LEU:CB</value></node>
- <node>LEU:HB1<value>LEU:1HB</value></node>
- <node>LEU:HB2<value>LEU:2HB</value></node>
- <node>LEU:CG<value>LEU:CG</value></node>
- <node>LEU:HG<value>LEU:HG</value></node>
- <node>LEU:CD1<value>LEU:CD1</value></node>
- <node>LEU:HD11<value>LEU:1HD1</value></node>
- <node>LEU:HD12<value>LEU:2HD1</value></node>
- <node>LEU:HD13<value>LEU:3HD1</value></node>
- <node>LEU:CD2<value>LEU:CD2</value></node>
- <node>LEU:HD21<value>LEU:1HD2</value></node>
- <node>LEU:HD22<value>LEU:2HD2</value></node>
- <node>LEU:HD23<value>LEU:3HD2</value></node>
- <node>LYS:CA<value>LYS:CA</value></node>
- <node>LYS:HA<value>LYS:HA</value></node>
- <node>LYS:CB<value>LYS:CB</value></node>
- <node>LYS:HB1<value>LYS:1HB</value></node>
- <node>LYS:HB2<value>LYS:2HB</value></node>
- <node>LYS:CG<value>LYS:CG</value></node>
- <node>LYS:HG1<value>LYS:1HG</value></node>
- <node>LYS:HG2<value>LYS:2HG</value></node>
- <node>LYS:CD<value>LYS:CD</value></node>
- <node>LYS:HD1<value>LYS:1HD</value></node>
- <node>LYS:HD2<value>LYS:2HD</value></node>
- <node>LYS:CE<value>LYS:CE</value></node>
- <node>LYS:HE1<value>LYS:1HE</value></node>
- <node>LYS:HE2<value>LYS:2HE</value></node>
- <node>LYS:NZ<value>LYS:NZ</value></node>
- <node>LYS:HZ1<value>LYS:1HZ</value></node>
- <node>LYS:HZ2<value>LYS:2HZ</value></node>
- <node>LYS:HZ3<value>LYS:3HZ</value></node>
- <node>MET:CA<value>MET:CA</value></node>
- <node>MET:HA<value>MET:HA</value></node>
- <node>MET:CB<value>MET:CB</value></node>
- <node>MET:HB1<value>MET:1HB</value></node>
- <node>MET:HB2<value>MET:2HB</value></node>
- <node>MET:CG<value>MET:CG</value></node>
- <node>MET:HG1<value>MET:1HG</value></node>
- <node>MET:HG2<value>MET:2HG</value></node>
- <node>MET:SD<value>MET:SD</value></node>
- <node>MET:CE<value>MET:CE</value></node>
- <node>MET:HE1<value>MET:1HE</value></node>
- <node>MET:HE2<value>MET:2HE</value></node>
- <node>MET:HE3<value>MET:3HE</value></node>
- <node>PHE:CA<value>PHE:CA</value></node>
- <node>PHE:HA<value>PHE:HA</value></node>
- <node>PHE:CB<value>PHE:CB</value></node>
- <node>PHE:HB1<value>PHE:1HB</value></node>
- <node>PHE:HB2<value>PHE:2HB</value></node>
- <node>PHE:CG<value>PHE:CG</value></node>
- <node>PHE:CD1<value>PHE:CD1</value></node>
- <node>PHE:HD1<value>PHE:HD1</value></node>
- <node>PHE:CE1<value>PHE:CE1</value></node>
- <node>PHE:HE1<value>PHE:HE1</value></node>
- <node>PHE:CZ<value>PHE:CZ</value></node>
- <node>PHE:HZ<value>PHE:HZ</value></node>
- <node>PHE:CE2<value>PHE:CE2</value></node>
- <node>PHE:HE2<value>PHE:HE2</value></node>
- <node>PHE:CD2<value>PHE:CD2</value></node>
- <node>PHE:HD2<value>PHE:HD2</value></node>
- <node>PRO:CA<value>PRO:CA</value></node>
- <node>PRO:HA<value>PRO:HA</value></node>
- <node>PRO:CD<value>PRO:CD</value></node>
- <node>PRO:HD1<value>PRO:1HD</value></node>
- <node>PRO:HD2<value>PRO:2HD</value></node>
- <node>PRO:CG<value>PRO:CG</value></node>
- <node>PRO:HG1<value>PRO:1HG</value></node>
- <node>PRO:HG2<value>PRO:2HG</value></node>
- <node>PRO:CB<value>PRO:CB</value></node>
- <node>PRO:HB1<value>PRO:1HB</value></node>
- <node>PRO:HB2<value>PRO:2HB</value></node>
- <node>SER:CA<value>SER:CA</value></node>
- <node>SER:HA<value>SER:HA</value></node>
- <node>SER:CB<value>SER:CB</value></node>
- <node>SER:HB1<value>SER:1HB</value></node>
- <node>SER:HB2<value>SER:2HB</value></node>
- <node>SER:OG<value>SER:OG</value></node>
- <node>SER:HG<value>SER:HG</value></node>
- <node>THR:CA<value>THR:CA</value></node>
- <node>THR:HA<value>THR:HA</value></node>
- <node>THR:CB<value>THR:CB</value></node>
- <node>THR:HB<value>THR:HB</value></node>
- <node>THR:CG2<value>THR:CG2</value></node>
- <node>THR:HG21<value>THR:1HG2</value></node>
- <node>THR:HG22<value>THR:2HG2</value></node>
- <node>THR:HG23<value>THR:3HG2</value></node>
- <node>THR:OG1<value>THR:OG1</value></node>
- <node>THR:HG1<value>THR:HG1</value></node>
- <node>TRP:CA<value>TRP:CA</value></node>
- <node>TRP:HA<value>TRP:HA</value></node>
- <node>TRP:CB<value>TRP:CB</value></node>
- <node>TRP:HB1<value>TRP:1HB</value></node>
- <node>TRP:HB2<value>TRP:2HB</value></node>
- <node>TRP:CG<value>TRP:CG</value></node>
- <node>TRP:CD1<value>TRP:CD1</value></node>
- <node>TRP:HD1<value>TRP:HD1</value></node>
- <node>TRP:NE1<value>TRP:NE1</value></node>
- <node>TRP:HE1<value>TRP:HE1</value></node>
- <node>TRP:CE2<value>TRP:CE2</value></node>
- <node>TRP:CZ2<value>TRP:CZ2</value></node>
- <node>TRP:HZ2<value>TRP:HZ2</value></node>
- <node>TRP:CH2<value>TRP:CH2</value></node>
- <node>TRP:HH2<value>TRP:HH2</value></node>
- <node>TRP:CZ3<value>TRP:CZ3</value></node>
- <node>TRP:HZ3<value>TRP:HZ3</value></node>
- <node>TRP:CE3<value>TRP:CE3</value></node>
- <node>TRP:HE3<value>TRP:HE3</value></node>
- <node>TRP:CD2<value>TRP:CD2</value></node>
- <node>TYR:CA<value>TYR:CA</value></node>
- <node>TYR:HA<value>TYR:HA</value></node>
- <node>TYR:CB<value>TYR:CB</value></node>
- <node>TYR:HB1<value>TYR:1HB</value></node>
- <node>TYR:HB2<value>TYR:2HB</value></node>
- <node>TYR:CG<value>TYR:CG</value></node>
- <node>TYR:CD1<value>TYR:CD1</value></node>
- <node>TYR:HD1<value>TYR:HD1</value></node>
- <node>TYR:CE1<value>TYR:CE1</value></node>
- <node>TYR:HE1<value>TYR:HE1</value></node>
- <node>TYR:CZ<value>TYR:CZ</value></node>
- <node>TYR:OH<value>TYR:OH</value></node>
- <node>TYR:HH<value>TYR:HH</value></node>
- <node>TYR:CE2<value>TYR:CE2</value></node>
- <node>TYR:HE2<value>TYR:HE2</value></node>
- <node>TYR:CD2<value>TYR:CD2</value></node>
- <node>TYR:HD2<value>TYR:HD2</value></node>
- <node>VAL:CA<value>VAL:CA</value></node>
- <node>VAL:HA<value>VAL:HA</value></node>
- <node>VAL:CB<value>VAL:CB</value></node>
- <node>VAL:HB<value>VAL:HB</value></node>
- <node>VAL:CG1<value>VAL:CG1</value></node>
- <node>VAL:HG11<value>VAL:1HG1</value></node>
- <node>VAL:HG12<value>VAL:2HG1</value></node>
- <node>VAL:HG13<value>VAL:3HG1</value></node>
- <node>VAL:CG2<value>VAL:CG2</value></node>
- <node>VAL:HG21<value>VAL:1HG2</value></node>
- <node>VAL:HG22<value>VAL:2HG2</value></node>
- <node>VAL:HG23<value>VAL:3HG2</value></node>
-</node>
--- a/CADDSuite-1.6/data/fragments/PCA.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,58 +0,0 @@
-<node>PCA
-  <node>Names
-		<node>Pyroglutamate</node>
-		<node>Pyroglutamat</node>
-		<node>PCA</node>
-  </node>
-  <node>Atoms
-    <node>N<value>N 0.633233 -0.738520 0.753950</value></node>
-    <node>H<value>H 0.354342 -1.687937 0.623119</value></node>
-    <node>CA<value>C -0.480480 0.254947 0.696080</value></node>
-    <node>C<value>C -1.757691 -0.270758 -0.060790</value></node>
-    <node>O<value>O -1.739275 -1.432777 -0.530185</value></node>
-    <node>CB<value>C 0.102054 1.514384 0.035819</value></node>
-    <node>CG<value>C 1.511340 1.164025 -0.440294</value></node>
-    <node>CD<value>C 1.725147 -0.277577 -0.025832</value></node>
-    <node>OE<value>O 2.716615 -0.966582 -0.238284</value></node>
-    <node>HA<value>H -0.765277 0.458788 1.753344</value></node>
-    <node>1HB<value>H -0.540287 1.847529 -0.801287</value></node>
-    <node>2HB<value>H 0.122684 2.361261 0.746090</value></node>
-    <node>1HG<value>H 1.616550 1.265144 -1.535904</value></node>
-    <node>2HG<value>H 2.282434 1.821242 0.000860</value></node>
-    <node>OXT<value>O -2.740502 0.498543 -0.143251</value></node>
-  </node>
-  <node>Bonds
-    <node>4<value>H N s</value></node>
-    <node>5<value>C CA s</value></node>
-    <node>8<value>O C d</value></node>
-    <node>11<value>CB CA s</value></node>
-    <node>13<value>CG CB s</value></node>
-    <node>17<value>CD CG s</value></node>
-    <node>19<value>CD N s</value></node>
-    <node>20<value>OE CD d</value></node>
-    <node>21<value>HA CA s</value></node>
-    <node>22<value>1HB CB s</value></node>
-    <node>23<value>2HB CB s</value></node>
-    <node>24<value>1HG CG s</value></node>
-    <node>25<value>2HG CG s</value></node>
-    <node>26<value>OXT C s</value></node>
-		<node>27<value>N CA s</value></node>
-  </node>
-	<node>Connections
-    <node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-	</node>
-	<node>Variants
-		<node>Default
-		</node>
-		<node>PCA-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/PHE.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,103 +0,0 @@
-<node>PHE
-	<node>Names
-		<node>Phenylalanine</node>
-		<node>Phenylalanin</node>
-		<node>Phe</node>
-		<node>F</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.1341407 1.351202 -0.07911759</value></node>
-		<node>3H<value>H 0.803193 2.035005 0.2534044</value></node>
-		<node>CA<value>C -0.7211604 2.001838 -1.087341</value></node>
-		<node>HA<value>H -0.07892336 2.270821 -1.926756</value></node>
-		<node>C<value>C -1.300131 3.307535 -0.5325462</value></node>
-		<node>O<value>O -0.4477309 4.171679 -0.229457</value></node>
-		<node>CB<value>C -1.791856 1.027805 -1.599674</value></node>
-		<node>1HB<value>H -1.28636 0.160502 -2.026756</value></node>
-		<node>2HB<value>H -2.380364 0.6727667 -0.7525354</value></node>
-		<node>CG<value>C -2.70873 1.607533 -2.661208</value></node>
-		<node>CD1<value>C -4.074711 1.815559 -2.387768</value></node>
-		<node>HD1<value>H -4.496757 1.527902 -1.435336</value></node>
-		<node>CD2<value>C -2.185439 1.971959 -3.916095</value></node>
-		<node>HD2<value>H -1.142983 1.801105 -4.144545</value></node>
-		<node>CE1<value>C -4.90709 2.399215 -3.358655</value></node>
-		<node>HE1<value>H -5.955226 2.557371 -3.147432</value></node>
-		<node>CE2<value>C -3.019025 2.554821 -4.88633</value></node>
-		<node>HE2<value>H -2.61471 2.832835 -5.84938</value></node>
-		<node>CZ<value>C -4.379117 2.771946 -4.606688</value></node>
-		<node>HZ<value>H -5.020426 3.217529 -5.354036</value></node>
-		<node>1H<value>H -0.4341985 1.034029 0.6931909</value></node>
-		<node>2H<value>H 0.6169096 0.5661594 -0.4922875</value></node>
-		<node>OXT<value>O -2.460581 3.26509 -0.06804343</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>1HB CB s</value></node>
-    <node>20<value>2HB CB s</value></node>
-    <node>21<value>CG CB s</value></node>
-    <node>24<value>CD1 CG a</value></node>
-    <node>27<value>HD1 CD1 s</value></node>
-    <node>28<value>CD2 CG a</value></node>
-    <node>31<value>HD2 CD2 s</value></node>
-    <node>32<value>CE1 CD1 a</value></node>
-    <node>35<value>HE1 CE1 s</value></node>
-    <node>36<value>CE2 CD2 a</value></node>
-    <node>39<value>HE2 CE2 s</value></node>
-    <node>40<value>CZ CE1 a</value></node>
-    <node>41<value>CZ CE2 a</value></node>
-    <node>43<value>HZ CZ s</value></node>
-    <node>44<value>1H N s</value></node>
-    <node>45<value>2H N s</value></node>
-    <node>46<value>OXT C s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>PHE-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>PHE-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>PHE-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/PRO.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,85 +0,0 @@
-<node>PRO
-	<node>Names
- 		<node>Proline</node>
-		<node>Prolin</node>
-		<node>Pro</node>
-		<node>P</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.03190848 1.374047 -0.2465853</value></node>
-		<node>CA<value>C 0.4437964 0.4522487 -1.313841</value></node>
-		<node>HA<value>H -0.4329885 0.1122399 -1.866649</value></node>
-		<node>C<value>C 1.153984 -0.7795747 -0.7384319</value></node>
-		<node>O<value>O 2.396496 -0.7261156 -0.5988901</value></node>
-		<node>CB<value>C 1.34565 1.283736 -2.23033</value></node>
-		<node>1HB<value>H 2.062533 0.6767905 -2.785621</value></node>
-		<node>2HB<value>H 0.7182986 1.840951 -2.927554</value></node>
-		<node>CG<value>C 2.02933 2.275858 -1.278275</value></node>
-		<node>1HG<value>H 3.057449 1.966999 -1.081919</value></node>
-		<node>2HG<value>H 2.018846 3.280874 -1.702292</value></node>
-		<node>CD<value>C 1.21179 2.210818 0.01815094</value></node>
-		<node>1HD<value>H 0.9135454 3.204023 0.3557259</value></node>
-		<node>2HD<value>H 1.815136 1.733186 0.791898</value></node>
-		<node>OXT<value>O 0.4228693 -1.712297 -0.3395816</value></node>
-		<node>1H<value>H -0.2823305 0.8858488 0.5799416</value></node>
-		<node>2H<value>H -0.7056003 1.96474 -0.6034356</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>CA N s</value></node>
-    <node>9<value>HA CA s</value></node>
-    <node>10<value>C CA s</value></node>
-    <node>13<value>O C d</value></node>
-    <node>14<value>CB CA s</value></node>
-    <node>18<value>1HB CB s</value></node>
-    <node>19<value>2HB CB s</value></node>
-    <node>20<value>CG CB s</value></node>
-    <node>24<value>1HG CG s</value></node>
-    <node>25<value>2HG CG s</value></node>
-    <node>26<value>CD N s</value></node>
-    <node>27<value>CD CG s</value></node>
-    <node>30<value>1HD CD s</value></node>
-    <node>31<value>2HD CD s</value></node>
-    <node>32<value>OXT C s</value></node>
-    <node>33<value>1H N s</value></node>
-    <node>34<value>2H N s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
- 		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-		</node>
-		<node>PRO-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
- 			</node>
-		</node>
-		<node>PRO-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
- 			</node>
-		</node>
- 		<node>PRO-N
- 			<node>Delete
-	 			<node>OXT</node>
- 			</node>
- 			<node>Properties
- 				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/Pyrrole-Skeleton.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,21 +0,0 @@
-<node>Pyrrole-Skeleton
-	<node>Names
-		<node>Pyrrole-Skeleton</node>
-	</node>
-	<node>Atoms
-		<node>C1<value>C -0.028662 -0.037639 1.451927</value></node>
-		<node>N2<value>N -0.002221 -1.136686 0.619895</value></node>
-		<node>C3<value>C 0.0447 -0.76844 -0.708243</value></node>
-		<node>C4<value>C 0.046187 0.65781 -0.681334</value></node>
-		<node>C5<value>C -0.008647 1.094253 0.712146</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>C1 N2 s</value></node>
-		<node>2<value>N2 C3 d</value></node>
-		<node>3<value>C3 C4 s</value></node>
-		<node>4<value>C4 C5 d</value></node>
-		<node>5<value>C5 C1 s</value></node>
-	</node>
-	<node>Properties
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/SER.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,84 +0,0 @@
-<node>SER
-	<node>Names
-		<node>Serine</node>
-		<node>Serin</node>
-		<node>Ser</node>
-		<node>S</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.1130663 1.226434 -0.1468897</value></node>
-		<node>3H<value>H 0.8968111 1.837972 0.05464922</value></node>
-		<node>CA<value>C -0.7048293 1.905604 -1.168307</value></node>
-		<node>HA<value>H -0.2017423 1.780946 -2.128185</value></node>
-		<node>C<value>C -0.7701361 3.410257 -0.8778276</value></node>
-		<node>O<value>O 0.1488766 3.858471 -0.1539113</value></node>
-		<node>CB<value>C -2.088618 1.24965 -1.250489</value></node>
-		<node>1HB<value>H -1.956628 0.1725609 -1.368818</value></node>
-		<node>2HB<value>H -2.637483 1.435655 -0.3253672</value></node>
-		<node>OG<value>O -2.817839 1.744102 -2.356831</value></node>
-		<node>HG<value>H -3.648096 1.264079 -2.429246</value></node>
-		<node>OXT<value>O -1.487331 4.10633 -1.629405</value></node>
-		<node>1H<value>H -0.4311985 1.10388 0.6950446</value></node>
-		<node>2H<value>H 0.4303224 0.3296314 -0.4862972</value></node>
-	</node>
-	<node>Bonds
-		<node>5<value>3H N s</value></node>
-		<node>6<value>CA N s</value></node>
-		<node>10<value>HA CA s</value></node>
-		<node>11<value>C CA s</value></node>
-		<node>14<value>O C d</value></node>
-		<node>15<value>CB CA s</value></node>
-		<node>19<value>1HB CB s</value></node>
-		<node>20<value>2HB CB s</value></node>
-		<node>21<value>OG CB s</value></node>
-		<node>23<value>HG OG s</value></node>
-		<node>24<value>OXT C s</value></node>
-		<node>25<value>1H N s</value></node>
-		<node>26<value>2H N s</value></node>
-	</node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>SER-M
-			<node>Properties
-				<node>N_TERMINAL</node>
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>SER-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>SER-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/T.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,106 +0,0 @@
-<node>T
-	<node>Names
-		<node>Thymine</node>
-		<node>Thymin</node>
-		<node>T</node>
-	</node>
-	<node>Atoms
-		<node>P<value>P 38.566 27.407 37.821</value></node>
-		<node>O1P<value>O 38.595 26.254 36.889</value></node>
-		<node>O2P<value>O 39.157 27.302 39.179</value></node>
-		<node>O5*<value>O 37.072 27.912 37.957</value></node>
-		<node>C5*<value>C 36.632 28.815 38.965</value></node>
-		<node>1H5*<value>H 37.233 29.724 38.959</value></node>
-		<node>2H5*<value>H 36.702 28.339 39.943</value></node>
-		<node>C4*<value>C 35.191 29.171 38.689</value></node>
-		<node>H4*<value>H 34.765 29.830 39.445</value></node>
-		<node>O4*<value>O 35.114 29.926 37.469</value></node>
-		<node>C3*<value>C 34.331 27.906 38.457</value></node>
-		<node>H3*<value>H 34.825 26.944 38.594</value></node>
-		<node>O3*<value>O 33.163 27.975 39.270</value></node>
-		<node>C2*<value>C 33.920 28.064 36.992</value></node>
-		<node>1H2*<value>H 34.360 27.260 36.402</value></node>
-		<node>2H2*<value>H 32.834 28.020 36.912</value></node>
-		<node>C1*<value>C 33.860 29.573 36.906</value></node>
-		<node>H1*<value>H 33.070 30.098 37.443</value></node>
-		<node>N1<value>N 33.730 30.096 35.526</value></node>
-		<node>C6<value>C 34.405 29.543 34.472</value></node>
-		<node>H6<value>H 35.056 28.699 34.642</value></node>
-		<node>C5<value>C 34.237 29.984 33.219</value></node>
-		<node>C5M<value>C 35.018 29.323 32.073</value></node>
-		<node>1H5M<value>H 34.762 28.265 32.021</value></node>
-		<node>2H5M<value>H 34.759 29.806 31.130</value></node>
-		<node>3H5M<value>H 36.088 29.429 32.253</value></node>
-		<node>C4<value>C 33.326 31.071 32.932</value></node>
-		<node>O4<value>O 33.094 31.529 31.816</value></node>
-		<node>N3<value>N 32.681 31.586 34.053</value></node>
-		<node>3H<value>H 31.993 32.416 33.893</value></node>
-		<node>C2<value>C 32.839 31.151 35.352</value></node>
-		<node>O2<value>O 32.225 31.690 36.276</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>P O1P s</value></node>
-		<node>2<value>P O2P d</value></node>
-		<node>3<value>P O5* s</value></node>
-		<node>4<value>O5* C5* s</value></node>
-		<node>5<value>C5* C4* s</value></node>
-		<node>6<value>C4* O4* s</value></node>
-		<node>7<value>C4* C3* s</value></node>
-		<node>8<value>C3* O3* s</value></node>
-		<node>9<value>C3* C2* s</value></node>
-		<node>10<value>C2* C1* s</value></node>
-		<node>11<value>C1* O4* s</value></node>
-		<node>12<value>C1* N1 s</value></node>
-		<node>13<value>N1 C6 s</value></node>
-		<node>14<value>C6 C5 d</value></node>
-		<node>15<value>C5 C5M s</value></node>
-		<node>16<value>C5 C4 s</value></node>
-		<node>17<value>C4 O4 d</value></node>
-		<node>18<value>C4 N3 s</value></node>
-		<node>19<value>N3 C2 s</value></node>
-		<node>20<value>C2 O2 d</value></node>
-		<node>21<value>C2 N1 s</value></node>
-		<node>22<value>C5* 1H5* s</value></node>
-		<node>23<value>C5* 2H5* s</value></node>
-		<node>24<value>C4* H4* s</value></node>
-		<node>25<value>C1* H1* s</value></node>
-		<node>26<value>C3* H3* s</value></node>
-		<node>27<value>C2* 1H2* s</value></node>
-	        <node>28<value>C2* 2H2* s</value></node>
-		<node>29<value>C6 H6 s</value></node>
-		<node>30<value>C5M 1H5M s</value></node>
-		<node>31<value>C5M 2H5M s</value></node>
-		<node>32<value>C5M 3H5M s</value></node>
-		<node>33<value>N3 3H s</value></node>
- 	</node>
-	<node>Connections
-       		<node>5-term<value>P 3-term s 1.62 0.5</value></node>
-    		<node>3-term<value>O3* 5-term s 1.62 0.5</value></node>
-	</node>
-  	<node>Properties
-    		<node>NUCLEOTIDE</node>
-  	</node>
-  	<node>Variants
-    		<node>T-M
-      			<node>Properties
-        			<node>5_PRIME</node>
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>Default
-      			<node>Properties
-      			</node>
-    		</node>
-    		<node>T-3
-      			<node>Properties
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>T-5
-      			<node>Properties
-        			<node>5_PRIME</node>
-      			</node>
-    		</node>
-  	</node>
-</node>
-
--- a/CADDSuite-1.6/data/fragments/THR.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,90 +0,0 @@
-<node>THR
-	<node>Names
-		<node>Threonine</node>
-		<node>Threonin</node>
-		<node>Thr</node>
-		<node>T</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.07944571 1.265783 -0.06982248</value></node>
-		<node>3H<value>H 0.9103429 1.833856 0.0462634</value></node>
-		<node>CA<value>C -0.730729 1.899472 -1.127707</value></node>
-		<node>HA<value>H -0.2399387 1.69489 -2.079941</value></node>
-		<node>C<value>C -0.7224239 3.419906 -0.9435946</value></node>
-		<node>O<value>O 0.3746189 3.909003 -0.5883108</value></node>
-		<node>CB<value>C -2.153607 1.314487 -1.182294</value></node>
-		<node>HB<value>H -2.679771 1.729994 -2.044027</value></node>
-		<node>OG1<value>O -2.862524 1.651035 -0.00717756</value></node>
-		<node>HG1<value>H -3.698466 1.178201 0.002366092</value></node>
-		<node>CG2<value>C -2.126356 -0.2100642 -1.334626</value></node>
-		<node>1HG2<value>H -3.140605 -0.5875605 -1.466431</value></node>
-		<node>2HG2<value>H -1.532317 -0.4833375 -2.207111</value></node>
-		<node>3HG2<value>H -1.690858 -0.6725402 -0.448057</value></node>
-		<node>1H<value>H -0.4419178 1.260401 0.7952214</value></node>
-		<node>2H<value>H 0.324596 0.3214647 -0.3308986</value></node>
-		<node>OXT<value>O -1.661421 4.065769 -1.458723</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>HB CB s</value></node>
-    <node>20<value>OG1 CB s</value></node>
-    <node>22<value>HG1 OG1 s</value></node>
-    <node>23<value>CG2 CB s</value></node>
-    <node>27<value>1HG2 CG2 s</value></node>
-    <node>28<value>2HG2 CG2 s</value></node>
-    <node>29<value>3HG2 CG2 s</value></node>
-    <node>30<value>1H N s</value></node>
-    <node>31<value>2H N s</value></node>
-    <node>32<value>OXT C s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>THR-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>THR-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>THR-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-			<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/TRP.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,112 +0,0 @@
-<node>TRP
-	<node>Names
-		<node>Tryptophane</node>
-		<node>Tryptophan</node>
-		<node>Trp</node>
-		<node>W</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.06601259 1.26337 0.1174229</value></node>
-		<node>3H<value>H 0.6980239 1.889212 0.6011554</value></node>
-		<node>CA<value>C -0.7641827 2.069947 -0.7944807</value></node>
-		<node>HA<value>H -0.09635611 2.49911 -1.541994</value></node>
-		<node>C<value>C -1.398304 3.240995 -0.03709874</value></node>
-		<node>O<value>O -0.5874859 4.036549 0.4871631</value></node>
-		<node>CB<value>C -1.786919 1.186925 -1.524096</value></node>
-		<node>1HB<value>H -1.239827 0.4012884 -2.046958</value></node>
-		<node>2HB<value>H -2.428179 0.7027346 -0.7858279</value></node>
-		<node>CG<value>C -2.643165 1.884437 -2.539373</value></node>
-		<node>CD1<value>C -3.982776 2.050424 -2.457166</value></node>
-		<node>HD1<value>H -4.607287 1.697167 -1.648804</value></node>
-		<node>CD2<value>C -2.239992 2.518021 -3.792893</value></node>
-		<node>NE1<value>N -4.432695 2.747722 -3.558181</value></node>
-		<node>HE1<value>H -5.40488 2.982779 -3.697329</value></node>
-		<node>CE2<value>C -3.401079 3.062783 -4.417417</value></node>
-		<node>CE3<value>C -1.011219 2.68937 -4.467488</value></node>
-		<node>HE3<value>H -0.1073443 2.284464 -4.037195</value></node>
-		<node>CZ2<value>C -3.347395 3.744152 -5.642442</value></node>
-		<node>HZ2<value>H -4.246768 4.143939 -6.087246</value></node>
-		<node>CZ3<value>C -0.945238 3.371593 -5.697227</value></node>
-		<node>HZ3<value>H 0.006688994 3.489207 -6.194728</value></node>
-		<node>CH2<value>C -2.108581 3.899702 -6.284111</value></node>
-		<node>HH2<value>H -2.049103 4.422244 -7.228023</value></node>
-		<node>OXT<value>O -2.601413 3.132993 0.2872543</value></node>
-		<node>1H<value>H 0.590273 0.5789365 -0.4086703</value></node>
-		<node>2H<value>H -0.5252197 0.7968075 0.7903904</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>1HB CB s</value></node>
-    <node>20<value>2HB CB s</value></node>
-    <node>21<value>CG CB s</value></node>
-    <node>24<value>CD1 CG a</value></node>
-    <node>27<value>HD1 CD1 s</value></node>
-    <node>28<value>CD2 CG a</value></node>
-    <node>31<value>NE1 CD1 a</value></node>
-    <node>34<value>HE1 NE1 s</value></node>
-    <node>35<value>CE2 CD2 a</value></node>
-    <node>36<value>CE2 NE1 a</value></node>
-    <node>39<value>CE3 CD2 a</value></node>
-    <node>41<value>HE3 CE3 s</value></node>
-    <node>42<value>CZ2 CE2 a</value></node>
-    <node>45<value>HZ2 CZ2 s</value></node>
-    <node>47<value>CZ3 CE3 a</value></node>
-    <node>49<value>HZ3 CZ3 s</value></node>
-    <node>50<value>CH2 CZ2 a</value></node>
-    <node>51<value>CH2 CZ3 a</value></node>
-    <node>53<value>HH2 CH2 s</value></node>
-    <node>54<value>OXT C s</value></node>
-    <node>55<value>1H N s</value></node>
-    <node>56<value>2H N s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-		<node>Variants
-			<node>Default
-				<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>TRP-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>TRP-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>TRP-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/TYR.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,105 +0,0 @@
-<node>TYR
-	<node>Names
-		<node>Tyrosine</node>
-		<node>Tyrosin</node>
-		<node>Tyr</node>
-		<node>Y</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.0892698 1.397582 0.01951128</value></node>
-		<node>3H<value>H 0.7468582 2.066645 0.3997705</value></node>
-		<node>CA<value>C -0.7022205 2.069859 -1.026261</value></node>
-		<node>HA<value>H -0.008099081 2.359834 -1.816127</value></node>
-		<node>C<value>C -1.325588 3.357111 -0.4775957</value></node>
-		<node>O<value>O -0.5109698 4.260831 -0.1874116</value></node>
-		<node>CB<value>C -1.734457 1.10693 -1.63201</value></node>
-		<node>1HB<value>H -1.201299 0.2395796 -2.0242</value></node>
-		<node>2HB<value>H -2.395853 0.7504926 -0.8408001</value></node>
-		<node>CG<value>C -2.557806 1.696825 -2.76258</value></node>
-		<node>CD1<value>C -3.932589 1.947373 -2.588092</value></node>
-		<node>HD1<value>H -4.418424 1.704676 -1.654011</value></node>
-		<node>CD2<value>C -1.942974 2.007092 -3.98996</value></node>
-		<node>HD2<value>H -0.8916094 1.806731 -4.138027</value></node>
-		<node>CE1<value>C -4.68326 2.520281 -3.629397</value></node>
-		<node>HE1<value>H -5.736402 2.710342 -3.483602</value></node>
-		<node>CE2<value>C -2.6951 2.579179 -5.030118</value></node>
-		<node>HE2<value>H -2.222162 2.818849 -5.971263</value></node>
-		<node>CZ<value>C -4.063968 2.83503 -4.851168</value></node>
-		<node>OH<value>O -4.785331 3.388967 -5.865766</value></node>
-		<node>HH<value>H -5.709894 3.51796 -5.645833</value></node>
-		<node>OXT<value>O -2.492483 3.282188 -0.03387626</value></node>
-		<node>1H<value>H -0.5246789 1.074702 0.7536617</value></node>
-		<node>2H<value>H 0.5865244 0.613409 -0.3778604</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>1HB CB s</value></node>
-    <node>20<value>2HB CB s</value></node>
-    <node>21<value>CG CB s</value></node>
-    <node>24<value>CD1 CG a</value></node>
-    <node>27<value>HD1 CD1 s</value></node>
-    <node>28<value>CD2 CG a</value></node>
-    <node>31<value>HD2 CD2 s</value></node>
-    <node>32<value>CE1 CD1 a</value></node>
-    <node>35<value>HE1 CE1 s</value></node>
-    <node>36<value>CE2 CD2 a</value></node>
-    <node>39<value>HE2 CE2 s</value></node>
-    <node>40<value>CZ CE1 a</value></node>
-    <node>41<value>CZ CE2 a</value></node>
-    <node>43<value>OH CZ s</value></node>
-    <node>45<value>HH OH s</value></node>
-    <node>46<value>OXT C s</value></node>
-    <node>47<value>1H N s</value></node>
-    <node>48<value>2H N s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>TYR-M
-			<node>Properties
-				<node>C_TERMINAL</node>
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-		<node>TYR-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>TYR-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/U.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,99 +0,0 @@
-<node>U
-	<node>Names
-		<node>Uracil</node>
-		<node>U</node>
-	</node>
-	<node>Atoms
-		<node>P<value>P 38.566 27.407 37.821</value></node>
-		<node>O1P<value>O 38.595 26.254 36.889</value></node>
-		<node>O2P<value>O 39.157 27.302 39.179</value></node>
-		<node>O5*<value>O 37.072 27.912 37.957</value></node>
-		<node>C5*<value>C 36.632 28.815 38.965</value></node>
-		<node>1H5*<value>H 37.233 29.724 38.959</value></node>
-		<node>2H5*<value>H 36.702 28.339 39.943</value></node>
-		<node>C4*<value>C 35.191 29.171 38.689</value></node>
-		<node>H4*<value>H 34.765 29.830 39.445</value></node>
-		<node>O4*<value>O 35.114 29.926 37.469</value></node>
-		<node>C3*<value>C 34.331 27.906 38.457</value></node>
-		<node>H3*<value>H 34.825 26.944 38.594</value></node>
-		<node>O3*<value>O 33.163 27.975 39.270</value></node>
-		<node>C2*<value>C 33.920 28.064 36.992</value></node>
-		<node>1H2*<value>H 34.360 27.260 36.402</value></node>
-		<node>2H2*<value>H 32.834 28.020 36.912</value></node>
-		<node>C1*<value>C 33.860 29.573 36.906</value></node>
-		<node>H1*<value>H 33.070 30.098 37.443</value></node>
-		<node>N1<value>N 33.730 30.096 35.526</value></node>
-		<node>C6<value>C 34.405 29.543 34.472</value></node>
-		<node>H6<value>H 35.056 28.699 34.642</value></node>
-		<node>C5<value>C 34.237 29.984 33.219</value></node>
-		<node>H5<value>H 35.018 29.323 32.073</value></node>
-		<node>C4<value>C 33.326 31.071 32.932</value></node>
-		<node>O4<value>O 33.094 31.529 31.816</value></node>
-		<node>N3<value>N 32.681 31.586 34.053</value></node>
-		<node>H3<value>H 31.993 32.416 33.893</value></node>
-		<node>C2<value>C 32.839 31.151 35.352</value></node>
-		<node>O2<value>O 32.225 31.690 36.276</value></node>
-	</node>
-	<node>Bonds
-		<node>1<value>P O1P s</value></node>
-		<node>2<value>P O2P d</value></node>
-		<node>3<value>P O5* s</value></node>
-		<node>4<value>O5* C5* s</value></node>
-		<node>5<value>C5* C4* s</value></node>
-		<node>6<value>C4* O4* s</value></node>
-		<node>7<value>C4* C3* s</value></node>
-		<node>8<value>C3* O3* s</value></node>
-		<node>9<value>C3* C2* s</value></node>
-		<node>10<value>C2* C1* s</value></node>
-		<node>11<value>C1* O4* s</value></node>
-		<node>12<value>C1* N1 s</value></node>
-		<node>13<value>N1 C6 s</value></node>
-		<node>14<value>C6 C5 d</value></node>
-		<node>15<value>C5 H5 s</value></node>
-		<node>16<value>C5 C4 s</value></node>
-		<node>17<value>C4 O4 d</value></node>
-		<node>18<value>C4 N3 s</value></node>
-		<node>19<value>N3 C2 s</value></node>
-		<node>20<value>C2 O2 d</value></node>
-		<node>21<value>C2 N1 s</value></node>
-		<node>22<value>C5* 1H5* s</value></node>
-		<node>23<value>C5* 2H5* s</value></node>
-		<node>24<value>C4* H4* s</value></node>
-		<node>25<value>C1* H1* s</value></node>
-		<node>26<value>C3* H3* s</value></node>
-		<node>27<value>C2* 1H2* s</value></node>
-	        <node>28<value>C2* 2H2* s</value></node>
-		<node>29<value>C6 H6 s</value></node>
-		<node>30<value>N3 H3 s</value></node>
- 	</node>
-	<node>Connections
-       		<node>5-term<value>P 3-term s 1.62 0.5</value></node>
-    		<node>3-term<value>O3* 5-term s 1.62 0.5</value></node>
-	</node>
-  	<node>Properties
-    		<node>NUCLEOTIDE</node>
-  	</node>
-  	<node>Variants
-    		<node>U-M
-      			<node>Properties
-        			<node>5_PRIME</node>
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>Default
-      			<node>Properties
-      			</node>
-    		</node>
-    		<node>U-3
-      			<node>Properties
-        			<node>3_PRIME</node>
-      			</node>
-    		</node>
-    		<node>U-5
-      			<node>Properties
-        			<node>5_PRIME</node>
-      			</node>
-    		</node>
-  	</node>
-</node>
-
--- a/CADDSuite-1.6/data/fragments/VAL.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,94 +0,0 @@
-<node>VAL
-	<node>Names
-		<node>Valine</node>
-		<node>Valin</node>
-		<node>Val</node>
-		<node>V</node>
-	</node>
-	<node>Atoms
-		<node>N<value>N 0.08111785 1.2013 -0.133711</value></node>
-		<node>3H<value>H 0.9032491 1.762717 0.06032801</value></node>
-		<node>CA<value>C -0.698245 1.931722 -1.152099</value></node>
-		<node>HA<value>H -0.2125321 1.7346 -2.108571</value></node>
-		<node>C<value>C -0.5967644 3.443358 -0.9052255</value></node>
-		<node>O<value>O 0.3370198 3.799585 -0.1501447</value></node>
-		<node>CB<value>C -2.141793 1.389981 -1.219405</value></node>
-		<node>HB<value>H -2.073082 0.3006792 -1.23859</value></node>
-		<node>CG1<value>C -2.976131 1.780723 0.008393872</value></node>
-		<node>1HG1<value>H -3.953726 1.301327 -0.05053521</value></node>
-		<node>2HG1<value>H -2.483032 1.448739 0.9220271</value></node>
-		<node>3HG1<value>H -3.118463 2.860577 0.05077193</value></node>
-		<node>CG2<value>C -2.878923 1.800528 -2.501579</value></node>
-		<node>1HG2<value>H -3.809818 1.237256 -2.575363</value></node>
-		<node>2HG2<value>H -3.122159 2.862025 -2.496346</value></node>
-		<node>3HG2<value>H -2.266089 1.572718 -3.374182</value></node>
-		<node>OXT<value>O -1.142181 4.189281 -1.746952</value></node>
-		<node>1H<value>H -0.4588342 1.115157 0.7148547</value></node>
-		<node>2H<value>H 0.3376986 0.2854735 -0.4735033</value></node>
-	</node>
-  <node>Bonds
-    <node>5<value>3H N s</value></node>
-    <node>6<value>CA N s</value></node>
-    <node>10<value>HA CA s</value></node>
-    <node>11<value>C CA s</value></node>
-    <node>14<value>O C d</value></node>
-    <node>15<value>CB CA s</value></node>
-    <node>19<value>HB CB s</value></node>
-    <node>20<value>CG1 CB s</value></node>
-    <node>24<value>1HG1 CG1 s</value></node>
-    <node>25<value>2HG1 CG1 s</value></node>
-    <node>26<value>3HG1 CG1 s</value></node>
-    <node>27<value>CG2 CB s</value></node>
-    <node>31<value>1HG2 CG2 s</value></node>
-    <node>32<value>2HG2 CG2 s</value></node>
-    <node>33<value>3HG2 CG2 s</value></node>
-    <node>34<value>OXT C s</value></node>
-    <node>35<value>1H N s</value></node>
-    <node>36<value>2H N s</value></node>
-  </node>
-	<node>Connections
-		<node>N-term<value>N C-term s 1.33 0.5</value></node>
-		<node>C-term<value>C N-term s 1.33 0.5</value></node>
-	</node>
-	<node>Properties
-		<node>AMINO_ACID</node>
-	</node>
-	<node>Variants
-		<node>Default
-			<node>Delete
-				<node>OXT</node>
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-		</node>
-		<node>VAL-M
-			<node>Properties
-				<node>N_TERMINAL</node>
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>VAL-C
-			<node>Delete
-				<node>1H</node>
-				<node>2H</node>
-			</node>
-			<node>Rename
-				<node>3H<value>H</value></node>
-			</node>
-			<node>Properties
-				<node>C_TERMINAL</node>
-			</node>
-		</node>
-		<node>VAL-N
-			<node>Delete
-				<node>OXT</node>
-			</node>
-			<node>Properties
-				<node>N_TERMINAL</node>
-			</node>
-		</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/ZN.db	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,18 +0,0 @@
-<node>ZN
-	<node>Names
- 		<node>Zinc ion</node>
- 		<node>Zn2+</node>
-	</node>
-	<node>Atoms
-		<node>ZN<value>Zn 0.0 0.0 0.0</value></node>
-	</node>
-	<node>Bonds
-	</node>
-	<node>Connections
-	</node>
-	<node>Properties
-	</node>
-	<node>Variants
-		<node>Default</node>
-	</node>
-</node>
--- a/CADDSuite-1.6/data/fragments/functionalGroups.smarts	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,133 +0,0 @@
-C[*X1](C)([*X1])[*X1]	terminal primary C(sp3)
-[C,c]([C,c])([C,c])(*)*	 total secondary C(sp3)
-[C,c]([C,c])([C,c])([C,c])*	total tertiary C(sp3)
-[C,c]([C,c])([C,c])([C,c])[C,c]	total quaternary C(sp3)
-[$([Cr,cr]([Cr,cr])([Cr,cr])(*)*),$([Cr,cr]([Cr,cr])([C,c])([*r])*)]		ring secondary C(sp3)
-[$([Cr,cr]([Cr,cr])([Cr,cr])([C,c])*),$([Cr,cr]([Cr,cr])([C,c])([C,c])[*r])]	ring tertiary C(sp3)
-[Cr,cr]([Cr,cr])([Cr,cr])([C,c])[C,c]	ring quaternary C(sp3)
-[cX3]		aromatic C(sp2)
-[Ch1,ch1]1[C,c][C,c][C,c][C,c][C,c]1	unsubstituted benzene C(sp2)
-[Ch0,ch0]1[C,c][C,c][C,c][C,c][C,c]1	substituted benzene C(sp2)
-O=CC1=CCCC=C1		non-aromatic conjugated C(sp2)
-[C,c]=[C,c](*)(*)		terminal primary C(sp2)
-C=C(C)(*)	aliphatic secondary C(sp2)
-C=C(C)(C)	aliphatic tertiary C(sp2)
-[C,c]=[C,c]=[C,c]		allenes groups
-[*X1][C,c]#C	terminal C(sp)
-**[C,c]#C	non-terminal C(sp)
-OC#N		cyanates
-O=C=N	isocyanates
-SC#N		thiocyanates
-N=C=S	isothiocyanates
-[OH,Oh]C=O	carboxylic acids
-[*;!H]OC=O	 esters
-[NH2,Nh2]C=O		primary amides
-[*;!H][NH,Nh]C=O		secondary amides
-[*;!H]N([*;!H])C=O	tertiary amides
-*N(*)C([O,S]*)=[O,S]		(thio-)carbamates
-[F,Cl,Br,I,At]C(*)=O		acyl halogenides
-[$([OH,Oh]C(*)=S),$([SH,Sh]C(*)=O)]		thioacids
-[SH,Sh]C(*)=S		dithioacids
-[$([*;!H]OC(*)=S),$([*;!H]SC(*)=O)]		thioesters
-[*;!H]SC(*)=S		dithioesters
-[CH,Ch](*)=O	aldehydes
-*C(*)=O		ketones
-[NX3]C([NX3])=[O,S]		urea (-thio) derivatives
-[OX2,SX2]C([OX2,SX2])=[O,S]	carbonate (-thio) derivatives
-[NX2]C([C,H])[NX3]	amidine derivatives
-[NX3]C(=[NX2])[NX3]	guanidine derivatives
-*C(*)=N[N,C,H]		imines
-*C(*)=NO*	oximes
-[NH2X3,Nh2X3]		primary amines
-[NH1X3,Nh1X3]		secondary amines
-[NH0X3;Nh0X3]	 tertiary amines
-[C,H][NX3][NX3][C,H]		N hydrazines
-[C,H][NX2]=[NX2][C,H]	N azo-derivatives
-N#C*	nitriles
-[N+n]	positive charged N
-[NX4]	quaternary N
-*N(*)O*	hydroxylamines
-*N(*)N=O		nitrosamine
-*N=O	nitroso groups
-*N(O)=O		nitro groups
-[CX3](=[O,S])[NX3]([H,C])[CX3]=[O,S]	imides
-[C,H]C([C,H])=NN([C,H])[C,H]	hydrazones
-A[OX2h1,OX2H1]		hydroxyl groups
-a[OX2h1,OX2H1]		aromatic hydroxyls
-C[CH2,Ch2][OH,Oh]		primary alcohols
-C[CH,Ch](C)[OH,Oh]	secondary alcohols
-CC(C)(C)[OH,Oh]	tertiary alcohols
-*O*	 ethers
-*O[F,Cl,Br,I,At]	hypohalogenides
-[CX3](=[O,S])O[CX3][O,S]	anhydrides
-[OH2,Oh2]	water
-C[SH,Sh]	thiols
-S=C(C)C	thioketones
-C[SX2]C	sulfides
-C[SX2][SX2]C	disulfides
-[$(CS(C)=O),$(C=S=O),$(S=S=O)]	sulfoxides
-[$(O=[SX4]=O),$(O=S(=[C,S])=O)]	sulfones
-[SX2][Oh1,OH1,Sh1,SH1]		sulfenic acids
-[SX3](=[O,S])[Oh1,OH1,Sh1,SH1]		sulfinic acids
-[SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1]		sulfonic acids
-[OX2,SX2][SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1]		sulfuric acids
-[SX3](=[O,S])[OX2,SX2]		sulfites
-[SX4](=[O,S])(=[O,S])[OX2,SX2]	sulfonates
-[OX2,SX2][SX4](=[O,S])(=[O,S])[OX2,SX2]	sulfates
-[$(C[SX4](=O)(=O)[NX3]),$(C[SX4](=S)(=O)[NX3]),$(C[SX3](=O)[NX3]),$(C[SX3](=S)[NX3]),$(CS[NX3])]	sulfonamides/sulfinamides/sulfenamides
-[O,S]P([O,S])[O,S]	phosphites/thiophosphites
-[O,S]P(=[O,S])([O,S])[O,S]		phosphates/thiophosphates
-[O,S]P([O,S])[O,S]	phosphanes
-[H,S,F,Cl,Br,I,At][PX4](=[S,O])([SX2,OX2])[SX2,OX2]	phosphonates/thiophosphonates
-[$([H,S,F,Cl,Br,I,At][PX4](=[S,O])([H,S,F,Cl,Br,I,At])[H,S,F,Cl,Br,I,At]),$([H,S,F,Cl,Br,I,At][PX5]([H,S,F,Cl,Br,I,At])([H,S,F,Cl,Br,I,At])([H,S,F,Cl,Br,I,At])[H,S,F,Cl,Br,I,At])]		phosphoranes/thiophosphoranes
-[F,Cl,Br,I,At][CX4h2,CX4H2,cx4h2,cx4H2][C,c]		CH2RX
-[F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[C,c]	CHR2X
-[F,Cl,Br,I,At][C,c]([C,c])([C,c])[C,c]		CR3X
-[C,c]=[CX3h1,cX3h1,CX3H1,cX3H1][F,Cl,Br,I,At]	R=CHX
-[C,c]=[C,c]([C,c])[F,Cl,Br,I,At]		R=CRX
-[F,Cl,Br,I,At]C#C		R#CX
-[F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[F,Cl,Br,I,At]	 CHRX2
-[F,Cl,Br,I,At][C,c]([C,c])([C,c])[F,Cl,Br,I,At]	CR2X2
-[C,c]=[C,c]([F,Cl,Br,I,At])[F,Cl,Br,I,At]	 R=CX2
-[F,Cl,Br,I,At][C,c]([C,c])([F,Cl,Br,I,At])[F,Cl,Br,I,At]	CRX3
-[F,Cl,Br,I,At][ar]	halogene on aromatic ring
-[CrX4,crX4][F,Cl,Br,I,At]	X on ring C(sp3)
-[CrX3,crX3][F,Cl,Br,I,At]	X on ring C(sp2)
-[C,c]=[C,c]([F,Cl,Br,I,At])[C,c]=[C,c]	 halogene on exo-conjugated C
-[N,n]1@[C,c]@[C,c]1	Aziridines
-[O,o]1@[C,c]@[C,c]1	Oxiranes
-[S,s]1@[C,c]@[C,c]1	Thiranes
-[N,n]1@[C,c]@[C,c]@[C,c]1	Azetidines
-[O,o]1@[C,c]@[C,c]@[C,c]1	Oxetanes
-[S,s]1@[C,c]@[C,c]@[C,c]1	Thioethanes
-[N,n]12@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1(@[C,c]@C2(=O))	Beta-Lactams
-[N,n]1@[C,c]@[C,c]@[C,c]1		Pyrrolidines
-[O,o]1[C,c][C,c][C,c][C,c]1	Oxolanes
-[S,s]1[C,c][C,c][C,c][C,c]1	tetrahydro-Thiophenes
-[N,n]1@[C,c]@[C,c]@[C,c]@[C,c]1	Pyrroles
-[N,n]1@[N,n]@[C,c]@[C,c]@[C,c]1	Pyrazoles
-[N,n]1@[C,c]@[N,n]@[C,c]@[C,c]1	Imidazoles
-[O,o]1[C,c]=[C,c][C,c]=[C,c]1	Furanes
-[S,s]1[C,c]=[C,c][C,c]=[C,c]1	Thiophenes
-[O,o]1@[C,c]@[N,n]@[C,c]@[C,c]1	Oxazoles
-[O,o]1@[N,n]@[C,c]@[C,c]@[C,c]1	Isoxazoles
-[S,s]1@[C,c]@[N,n]@[C,c]@[C,c]1	Thiazoles
-[S,s]1@[N,n]@[C,c]@[C,c]@[C,c]1	Isothiazoles
-[$([N,n]1@[N,n]@[C,c]@[N,n]@C1),$([N,n]1@[N,n]@[N,n]@[C,c]@[C,c]1)]	Triazoles
-[N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1	Pyridines
-[N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[N,n]1	Pyridazines
-[N,n]1@[C,c]@[C,c]@[C,c]@[N,n]@[C,c]1	Pyrimidines
-[N,n]1@[C,c]@[C,c]@[N,n]@[C,c]@[C,c]1	Pyrazines
-[N,n]1@[C,c]@[N,n]@[C,c]@[N,n]@[C,c]1	135-Triazines
-[N,n]1@[C,c]@[N,n]@[N,n]@[C,c]@[C,c]1	124-Triazines
-[C,c]1([Oh1,OH1])[C,c][C,c][C,c][C,c][C,c]1	Phenoles
-[C,c]1([C])[C,c][C,c][C,c][C,c][C,c]1	Phenyles
-[C,c]1([CH3,ch3])[C,c][C,c][C,c][C,c][C,c]1	Toluenes
-OC[C,c]1@[C,c](O)@[C,c](O)@[C,c](O)@[C,c](O)@[O,o]1	Glucose
-OC[C,c]1(O)@[C,c](O)@[C,c](O)@[C,c](CO)[O,o]1	Fructose
-[CH3,Ch3]	Methyl
-[F,Cl,Br,I,At]		Halogenides
-[CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2,Ch3,CH3]	Propyl
-[CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3]	Butyl
-[CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3]	Pentyl
-CC=C([CH3,Ch3])([CH3,Ch3])	Prenyl
Binary file CADDSuite-1.6/data/gnuplot/FreeSans.ttf has changed
--- a/CADDSuite-1.6/data/gnuplot/prologue.ps	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,371 +0,0 @@
-%
-% Gnuplot Prolog Version 4.4 (January 2010)
-%
-%/SuppressPDFMark true def
-%
-/M {moveto} bind def
-/L {lineto} bind def
-/R {rmoveto} bind def
-/V {rlineto} bind def
-/N {newpath moveto} bind def
-/Z {closepath} bind def
-/C {setrgbcolor} bind def
-/f {rlineto fill} bind def
-/Gshow {show} def   % May be redefined later in the file to support UTF-8
-/vpt2 vpt 2 mul def
-/hpt2 hpt 2 mul def
-/Lshow {currentpoint stroke M 0 vshift R
-	Blacktext {gsave 0 setgray show grestore} {show} ifelse} def
-/Rshow {currentpoint stroke M dup stringwidth pop neg vshift R
-	Blacktext {gsave 0 setgray show grestore} {show} ifelse} def
-/Cshow {currentpoint stroke M dup stringwidth pop -2 div vshift R
-	Blacktext {gsave 0 setgray show grestore} {show} ifelse} def
-/UP {dup vpt_ mul /vpt exch def hpt_ mul /hpt exch def
-  /hpt2 hpt 2 mul def /vpt2 vpt 2 mul def} def
-/DL {Color {setrgbcolor Solid {pop []} if 0 setdash}
- {pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse} def
-/BL {stroke userlinewidth 2 mul setlinewidth
-	Rounded {1 setlinejoin 1 setlinecap} if} def
-/AL {stroke userlinewidth 2 div setlinewidth
-	Rounded {1 setlinejoin 1 setlinecap} if} def
-/UL {dup gnulinewidth mul /userlinewidth exch def
-	dup 1 lt {pop 1} if 10 mul /udl exch def} def
-/PL {stroke userlinewidth setlinewidth
-	Rounded {1 setlinejoin 1 setlinecap} if} def
-% Default Line colors
-/LCw {1 1 1} def
-/LCb {0 0 0} def
-/LCa {0 0 0} def
-/LC0 {1 0 0} def
-/LC1 {0 1 0} def
-/LC2 {0 0 1} def
-/LC3 {1 0 1} def
-/LC4 {0 1 1} def
-/LC5 {1 1 0} def
-/LC6 {0 0 0} def
-/LC7 {1 0.3 0} def
-/LC8 {0.5 0.5 0.5} def
-% Default Line Types
-/LTw {PL [] 1 setgray} def
-/LTb {BL [] LCb DL} def
-/LTa {AL [1 udl mul 2 udl mul] 0 setdash LCa setrgbcolor} def
-/LT0 {PL [] LC0 DL} def
-/LT1 {PL [4 dl1 2 dl2] LC1 DL} def
-/LT2 {PL [2 dl1 3 dl2] LC2 DL} def
-/LT3 {PL [1 dl1 1.5 dl2] LC3 DL} def
-/LT4 {PL [6 dl1 2 dl2 1 dl1 2 dl2] LC4 DL} def
-/LT5 {PL [3 dl1 3 dl2 1 dl1 3 dl2] LC5 DL} def
-/LT6 {PL [2 dl1 2 dl2 2 dl1 6 dl2] LC6 DL} def
-/LT7 {PL [1 dl1 2 dl2 6 dl1 2 dl2 1 dl1 2 dl2] LC7 DL} def
-/LT8 {PL [2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 4 dl2] LC8 DL} def
-/Pnt {stroke [] 0 setdash gsave 1 setlinecap M 0 0 V stroke grestore} def
-/Dia {stroke [] 0 setdash 2 copy vpt add M
-  hpt neg vpt neg V hpt vpt neg V
-  hpt vpt V hpt neg vpt V closepath stroke
-  Pnt} def
-/Pls {stroke [] 0 setdash vpt sub M 0 vpt2 V
-  currentpoint stroke M
-  hpt neg vpt neg R hpt2 0 V stroke
- } def
-/Box {stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M
-  0 vpt2 neg V hpt2 0 V 0 vpt2 V
-  hpt2 neg 0 V closepath stroke
-  Pnt} def
-/Crs {stroke [] 0 setdash exch hpt sub exch vpt add M
-  hpt2 vpt2 neg V currentpoint stroke M
-  hpt2 neg 0 R hpt2 vpt2 V stroke} def
-/TriU {stroke [] 0 setdash 2 copy vpt 1.12 mul add M
-  hpt neg vpt -1.62 mul V
-  hpt 2 mul 0 V
-  hpt neg vpt 1.62 mul V closepath stroke
-  Pnt} def
-/Star {2 copy Pls Crs} def
-/BoxF {stroke [] 0 setdash exch hpt sub exch vpt add M
-  0 vpt2 neg V hpt2 0 V 0 vpt2 V
-  hpt2 neg 0 V closepath fill} def
-/TriUF {stroke [] 0 setdash vpt 1.12 mul add M
-  hpt neg vpt -1.62 mul V
-  hpt 2 mul 0 V
-  hpt neg vpt 1.62 mul V closepath fill} def
-/TriD {stroke [] 0 setdash 2 copy vpt 1.12 mul sub M
-  hpt neg vpt 1.62 mul V
-  hpt 2 mul 0 V
-  hpt neg vpt -1.62 mul V closepath stroke
-  Pnt} def
-/TriDF {stroke [] 0 setdash vpt 1.12 mul sub M
-  hpt neg vpt 1.62 mul V
-  hpt 2 mul 0 V
-  hpt neg vpt -1.62 mul V closepath fill} def
-/DiaF {stroke [] 0 setdash vpt add M
-  hpt neg vpt neg V hpt vpt neg V
-  hpt vpt V hpt neg vpt V closepath fill} def
-/Pent {stroke [] 0 setdash 2 copy gsave
-  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
-  closepath stroke grestore Pnt} def
-/PentF {stroke [] 0 setdash gsave
-  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
-  closepath fill grestore} def
-/Circle {stroke [] 0 setdash 2 copy
-  hpt 0 360 arc stroke Pnt} def
-/CircleF {stroke [] 0 setdash hpt 0 360 arc fill} def
-/C0 {BL [] 0 setdash 2 copy moveto vpt 90 450 arc} bind def
-/C1 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 0 90 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C2 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 90 180 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C3 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 0 180 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C4 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 180 270 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C5 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 0 90 arc
-	2 copy moveto
-	2 copy vpt 180 270 arc closepath fill
-	vpt 0 360 arc} bind def
-/C6 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 90 270 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C7 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 0 270 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C8 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 270 360 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C9 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 270 450 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill
-	2 copy moveto
-	2 copy vpt 90 180 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C11 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 0 180 arc closepath fill
-	2 copy moveto
-	2 copy vpt 270 360 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C12 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 180 360 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C13 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 0 90 arc closepath fill
-	2 copy moveto
-	2 copy vpt 180 360 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/C14 {BL [] 0 setdash 2 copy moveto
-	2 copy vpt 90 360 arc closepath fill
-	vpt 0 360 arc} bind def
-/C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill
-	vpt 0 360 arc closepath} bind def
-/Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto
-	neg 0 rlineto closepath} bind def
-/Square {dup Rec} bind def
-/Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def
-/S0 {BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare} bind def
-/S1 {BL [] 0 setdash 2 copy vpt Square fill Bsquare} bind def
-/S2 {BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def
-/S3 {BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def
-/S4 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def
-/S5 {BL [] 0 setdash 2 copy 2 copy vpt Square fill
-	exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def
-/S6 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare} bind def
-/S7 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
-	2 copy vpt Square fill Bsquare} bind def
-/S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def
-/S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def
-/S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
-	Bsquare} bind def
-/S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
-	Bsquare} bind def
-/S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def
-/S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
-	2 copy vpt Square fill Bsquare} bind def
-/S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
-	2 copy exch vpt sub exch vpt Square fill Bsquare} bind def
-/S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def
-/D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def
-/D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def
-/D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def
-/D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def
-/D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def
-/D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def
-/D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def
-/D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def
-/D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def
-/D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def
-/D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def
-/D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def
-/D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def
-/D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def
-/D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def
-/D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def
-/DiaE {stroke [] 0 setdash vpt add M
-  hpt neg vpt neg V hpt vpt neg V
-  hpt vpt V hpt neg vpt V closepath stroke} def
-/BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M
-  0 vpt2 neg V hpt2 0 V 0 vpt2 V
-  hpt2 neg 0 V closepath stroke} def
-/TriUE {stroke [] 0 setdash vpt 1.12 mul add M
-  hpt neg vpt -1.62 mul V
-  hpt 2 mul 0 V
-  hpt neg vpt 1.62 mul V closepath stroke} def
-/TriDE {stroke [] 0 setdash vpt 1.12 mul sub M
-  hpt neg vpt 1.62 mul V
-  hpt 2 mul 0 V
-  hpt neg vpt -1.62 mul V closepath stroke} def
-/PentE {stroke [] 0 setdash gsave
-  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
-  closepath stroke grestore} def
-/CircE {stroke [] 0 setdash
-  hpt 0 360 arc stroke} def
-/Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def
-/DiaW {stroke [] 0 setdash vpt add M
-  hpt neg vpt neg V hpt vpt neg V
-  hpt vpt V hpt neg vpt V Opaque stroke} def
-/BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M
-  0 vpt2 neg V hpt2 0 V 0 vpt2 V
-  hpt2 neg 0 V Opaque stroke} def
-/TriUW {stroke [] 0 setdash vpt 1.12 mul add M
-  hpt neg vpt -1.62 mul V
-  hpt 2 mul 0 V
-  hpt neg vpt 1.62 mul V Opaque stroke} def
-/TriDW {stroke [] 0 setdash vpt 1.12 mul sub M
-  hpt neg vpt 1.62 mul V
-  hpt 2 mul 0 V
-  hpt neg vpt -1.62 mul V Opaque stroke} def
-/PentW {stroke [] 0 setdash gsave
-  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
-  Opaque stroke grestore} def
-/CircW {stroke [] 0 setdash
-  hpt 0 360 arc Opaque stroke} def
-/BoxFill {gsave Rec 1 setgray fill grestore} def
-/Density {
-  /Fillden exch def
-  currentrgbcolor
-  /ColB exch def /ColG exch def /ColR exch def
-  /ColR ColR Fillden mul Fillden sub 1 add def
-  /ColG ColG Fillden mul Fillden sub 1 add def
-  /ColB ColB Fillden mul Fillden sub 1 add def
-  ColR ColG ColB setrgbcolor} def
-/BoxColFill {gsave Rec PolyFill} def
-/PolyFill {gsave Density fill grestore grestore} def
-/h {rlineto rlineto rlineto gsave closepath fill grestore} bind def
-%
-% PostScript Level 1 Pattern Fill routine for rectangles
-% Usage: x y w h s a XX PatternFill
-%	x,y = lower left corner of box to be filled
-%	w,h = width and height of box
-%	  a = angle in degrees between lines and x-axis
-%	 XX = 0/1 for no/yes cross-hatch
-%
-/PatternFill {gsave /PFa [ 9 2 roll ] def
-  PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
-  PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
-  gsave 1 setgray fill grestore clip
-  currentlinewidth 0.5 mul setlinewidth
-  /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
-  0 0 M PFa 5 get rotate PFs -2 div dup translate
-  0 1 PFs PFa 4 get div 1 add floor cvi
-	{PFa 4 get mul 0 M 0 PFs V} for
-  0 PFa 6 get ne {
-	0 1 PFs PFa 4 get div 1 add floor cvi
-	{PFa 4 get mul 0 2 1 roll M PFs 0 V} for
- } if
-  stroke grestore} def
-%
-/languagelevel where
- {pop languagelevel} {1} ifelse
- 2 lt
-	{/InterpretLevel1 true def}
-	{/InterpretLevel1 Level1 def}
- ifelse
-%
-% PostScript level 2 pattern fill definitions
-%
-/Level2PatternFill {
-/Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8}
-	bind def
-/KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke}
->> matrix makepattern
-/Pat1 exch def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke
-	0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke}
->> matrix makepattern
-/Pat2 exch def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L
-	8 8 L 8 0 L 0 0 L fill}
->> matrix makepattern
-/Pat3 exch def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L
-	0 12 M 12 0 L stroke}
->> matrix makepattern
-/Pat4 exch def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L
-	0 -4 M 12 8 L stroke}
->> matrix makepattern
-/Pat5 exch def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L
-	0 12 M 8 -4 L 4 12 M 10 0 L stroke}
->> matrix makepattern
-/Pat6 exch def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L
-	0 -4 M 8 12 L 4 -4 M 10 8 L stroke}
->> matrix makepattern
-/Pat7 exch def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L
-	12 0 M -4 8 L 12 4 M 0 10 L stroke}
->> matrix makepattern
-/Pat8 exch def
-<< Tile8x8
- /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L
-	-4 0 M 12 8 L -4 4 M 8 10 L stroke}
->> matrix makepattern
-/Pat9 exch def
-/Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def
-/Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def
-/Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def
-/Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def
-/Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def
-/Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def
-/Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def
-} def
-%
-%
-%End of PostScript Level 2 code
-%
-/PatternBgnd {
-  TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse
-} def
-%
-% Substitute for Level 2 pattern fill codes with
-% grayscale if Level 2 support is not selected.
-%
-/Level1PatternFill {
-/Pattern1 {0.250 Density} bind def
-/Pattern2 {0.500 Density} bind def
-/Pattern3 {0.750 Density} bind def
-/Pattern4 {0.125 Density} bind def
-/Pattern5 {0.375 Density} bind def
-/Pattern6 {0.625 Density} bind def
-/Pattern7 {0.875 Density} bind def
-} def
-%
-% Now test for support of Level 2 code
-%
-Level1 {Level1PatternFill} {Level2PatternFill} ifelse
-%
-/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
-dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
-currentdict end definefont pop
--- a/CADDSuite-1.6/galaxyconfigs/confFiles.py	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,32 +0,0 @@
-# -*- coding: utf-8 -*-
-"""
-XML format classes
-"""
-import data
-import logging
-from galaxy.datatypes.sniff import *
-import commands
-
-log = logging.getLogger(__name__)
-
-
-class ini( data.Text ):
-	file_ext = "ini"
-	def sniff( self, filename ):
-		self.no_sections = commands.getstatusoutput("grep -c \"\[Docking-Settings\]\" "+filename)
-		if (self.no_sections[0] == 0) & (self.no_sections[1] > 0):
-			return True
-		else:
-			self.no_sections = commands.getstatusoutput("grep -c \"\[ReferenceArea\" "+filename)
-			if (self.no_sections[0] == 0) & (self.no_sections[1] > 0):
-				return True
-			else:
-				self.no_sections = commands.getstatusoutput("grep -c \"\[PharmacophoreConstraint\" "+filename)
-				if (self.no_sections[0] == 0) & (self.no_sections[1] > 0):
-					return True
-				else:
-					return False
-
-
-
-
--- a/CADDSuite-1.6/galaxyconfigs/countResidues.sh	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,64 +0,0 @@
-#!/bin/bash
-
-IFS=$'\n';
-residue_list=""
-hetsys_list=""
-hoh_list=""
-
-for line in $(cat $1); do
-	if [ "${line:0:4}" = "ATOM"  ];then
-		residue_list+="${line:23:6}\n"
-	else
-		if [ "${line:0:6}" = "HETATM"  ];then
-			s2=`echo $line | grep HOH`
-			if [ "$s2" != "" ];then
-				hoh_list+="${line:21:8}\n"
-			else
-				s3=`echo $line | grep WAT`
-				if [ "$s3" != "" ];then
-					hoh_list+="${line:21:8}\n"
-				else
-					hetsys_list+="${line:21:8}\n"
-				fi
-			fi
-		fi
-	fi
-done
-
-IFS=$' ';
-let num_res=`echo -e "\n"$residue_list | uniq | wc -l`
-let num_hoh=`echo -e "\n"$hoh_list | uniq | wc -l`
-let num_hetsys=`echo -e "\n"$hetsys_list | uniq | wc -l`
-
-# empty line at begin and end of lists -> substract 2
-let num_res-=2
-let num_hoh-=2
-let num_hetsys-=2
-if [ $num_res -lt 0 ]; then
-	let num_res=0
-fi
-if [ $num_hoh -lt 0 ]; then
-	let num_hoh=0
-fi
-if [ $num_hetsys -lt 0 ]; then
-	let num_hetsys=0
-fi
-
-echo -n "$num_res "
-if [ $num_res -eq 1 ]; then
-	echo "residue"
-else
-	echo "residues"
-fi
-echo -n "$num_hoh water "
-if [ $num_hoh -eq 1 ]; then
-	echo "molecule"
-else
-	echo "molecules"
-fi
-echo -n "$num_hetsys "
-if [ $num_hetsys -eq 1 ]; then
-	echo "heterosystem"
-else
-	echo "heterosystems"
-fi
--- a/CADDSuite-1.6/galaxyconfigs/datatypes_conf.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,33 +0,0 @@
-<?xml version="1.0"?>
-<datatypes>
-    <registration converters_path="lib/galaxy/datatypes/converters" display_path="display_applications">
-			<datatype extension="pdf" type="galaxy.datatypes.images:Image" mimetype="application/pdf"/>
-			<datatype extension="png" type="galaxy.datatypes.images:Image" mimetype="image/png"/>
-			<datatype extension="jpg" type="galaxy.datatypes.images:Image" mimetype="image/jpeg"/>
-			<datatype extension="gif" type="galaxy.datatypes.images:Image" mimetype="image/gif"/>
-			<datatype extension="svg" type="galaxy.datatypes.images:Image" mimetype="image/svg+xml"/>
-
-			<datatype extension="txt" type="galaxy.datatypes.data:Text" display_in_upload="true"/>
-			<datatype extension="grd.tgz" type="galaxy.datatypes.molFiles:grdtgz" display_in_upload="true"/>
-			<datatype extension="mol2" type="galaxy.datatypes.molFiles:MOL2" display_in_upload="true"/>
-			<datatype extension="sdf" type="galaxy.datatypes.molFiles:SDF" display_in_upload="true"/>
-			<datatype extension="pdb" type="galaxy.datatypes.molFiles:PDB" display_in_upload="true"/>
-			<datatype extension="drf" type="galaxy.datatypes.molFiles:DRF" display_in_upload="true"/>
-			<datatype extension="mol2/sdf/drf" type="galaxy.datatypes.molFiles:GenericMolFile" display_in_upload="true"/>
-			<datatype extension="bvp" type="galaxy.datatypes.data:Data" display_in_upload="true"/>
-			<datatype extension="ini" type="galaxy.datatypes.confFiles:ini" display_in_upload="true"/>
-
-		<!-- Datatypes for QuEasy -->
-			<datatype extension="dat" type="galaxy.datatypes.data:Text" display_in_upload="false"/>
-			<datatype extension="csv" type="galaxy.datatypes.data:Text" display_in_upload="true"/>
-			<datatype extension="mod" type="galaxy.datatypes.data:Text" display_in_upload="true"/>
-    </registration>
-
-    <sniffers>
-		<sniffer type="galaxy.datatypes.confFiles:ini"/>
-		<sniffer type="galaxy.datatypes.molFiles:SDF"/>
-		<sniffer type="galaxy.datatypes.molFiles:MOL2"/>
-		<sniffer type="galaxy.datatypes.molFiles:DRF"/>
-		<sniffer type="galaxy.datatypes.molFiles:PDB"/>
-    </sniffers>
-</datatypes>
--- a/CADDSuite-1.6/galaxyconfigs/molFiles.py	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,128 +0,0 @@
-# -*- coding: utf-8 -*-
-
-import data
-import logging
-from galaxy.datatypes.sniff import *
-import commands
-
-log = logging.getLogger(__name__)
-
-class GenericMolFile( data.Text ):
-	file_ext = "mol2/sdf/drf"
-	def check_filetype( self,filename ):
-		self.no_mols = commands.getstatusoutput("grep -c \\$\\$\\$\\$ "+filename)
-		if (self.no_mols[0] == 0) & (self.no_mols[1] > 0):
-			self.file_ext="sdf"
-			return True
-		self.no_mols = commands.getstatusoutput("grep -c @\<TRIPOS\>MOLECULE "+filename)
-		if (self.no_mols[0] == 0) & (self.no_mols[1] > 0):
-			self.file_ext="mol2"
-			return True
-		self.no_mols = commands.getstatusoutput("grep -c \"ligand id\" "+filename)
-		if (self.no_mols[0] == 0) & (self.no_mols[1] > 0):
-			self.file_ext="drf"
-			return True
-		self.no_mols = commands.getstatusoutput("grep -c HEADER "+filename)
-		if (self.no_mols[0] == 0) & (self.no_mols[1] > 0):
-			self.file_ext="pdb"
-			return True
-		return False
-
-	def set_peek( self, dataset, is_multi_byte=False ):
-		if not dataset.dataset.purged:
-			if(self.check_filetype(dataset.file_name)) :
-				if (self.no_mols[1] == '1'):
-					dataset.blurb = "1 molecule"
-				else:
-					dataset.blurb = "%s molecules"%self.no_mols[1]
-			dataset.peek = data.get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte )
-		else:
-			dataset.peek = 'file does not exist'
-			dataset.blurb = 'file purged from disk'
-
-	def get_mime(self):
-		return 'text/plain'
-
-
-class GenericMultiMolFile( GenericMolFile ):
-	def set_peek( self, dataset, is_multi_byte=False ):
-		if not dataset.dataset.purged:
-			self.sniff(dataset.file_name)
-			if (self.no_mols[1] == '1'):
-				dataset.blurb = "1 molecule"
-			else:
-				dataset.blurb = "%s molecules"%self.no_mols[1]
-			dataset.peek = data.get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte )
-		else:
-			dataset.peek = 'file does not exist'
-			dataset.blurb = 'file purged from disk'
-
-class SDF( GenericMultiMolFile ):
-	file_ext = "sdf"
-	def sniff( self, filename ):
-		self.no_mols = commands.getstatusoutput("grep -c \\$\\$\\$\\$ "+filename)
-		if (self.no_mols[0] == 0) & (self.no_mols[1] > 0):
-			return True
-		else:
-			return False
-
-class MOL2( GenericMultiMolFile ):
-	file_ext = "mol2"
-	def sniff( self, filename ):
-		self.no_mols = commands.getstatusoutput("grep -c @\<TRIPOS\>MOLECULE "+filename)
-		if (self.no_mols[0] == 0) & (self.no_mols[1] > 0):
-			return True
-		else:
-			return False
-
-class DRF( GenericMultiMolFile ):
-	file_ext = "drf"
-	def sniff( self, filename ):
-		self.no_mols = commands.getstatusoutput("grep -c \"ligand id\" "+filename)
-		if (self.no_mols[0] == 0) & (self.no_mols[1] > 0):
-			return True
-		else:
-			return False
-
-class PDB( GenericMolFile ):
-	file_ext = "pdb"
-	def sniff( self, filename ):
-		self.no_mols = commands.getstatusoutput("grep -c HEADER "+filename)
-		if (self.no_mols[0] == 0) & (self.no_mols[1] > 0):
-			return True
-		else:
-			return False
-	def set_peek( self, dataset, is_multi_byte=False ):
-	#def set_peek( self, dataset, line_count=None, is_multi_byte=False ):
-		if not dataset.dataset.purged:
-			res = commands.getstatusoutput("lib/galaxy/datatypes/countResidues.sh "+dataset.file_name)
-			dataset.peek = res[1]
-			self.sniff(dataset.file_name)
-			if (self.no_mols[1] == '1'):
-				dataset.blurb = "1 protein structure"
-			else:
-				dataset.blurb = "%s protein structures"%self.no_mols[1]
-		else:
-			dataset.peek = 'file does not exist'
-			dataset.blurb = 'file purged from disk'
-
-class grd ( data.Text ) :
-	file_ext = "grd"
-	def set_peek( self, dataset, is_multi_byte=False ):
-		if not dataset.dataset.purged:
-			#dataset.peek = ""
-			dataset.blurb = "score-grids for docking"
-		else:
-			dataset.peek = 'file does not exist'
-			dataset.blurb = 'file purged from disk'
-
-class grdtgz ( data.Text ) :
-	file_ext = "grd.tgz"
-	def set_peek( self, dataset, is_multi_byte=False ):
-		if not dataset.dataset.purged:
-			#dataset.peek = ""
-			dataset.blurb = "compressed score-grids for docking"
-		else:
-			dataset.peek = 'file does not exist'
-			dataset.blurb = 'file purged from disk'
-
--- a/CADDSuite-1.6/galaxyconfigs/tool_conf.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,78 +0,0 @@
-<?xml version="1.0"?>
-<toolbox>
-  <label text="CADDSuite 1.6" id="cadds" />
-
-  <section name="Get Data" id="getext">
-    <tool file="CADDSuite/galaxyconfigs/tools/upload.xml"/>
-    <tool file="CADDSuite/galaxyconfigs/tools/CombiLibGenerator.xml"/>
-    <tool file="CADDSuite/galaxyconfigs/tools/PDBDownload.xml"/>
-    <tool file="CADDSuite/galaxyconfigs/tools/DBExporter.xml"/>
-  </section>
-
-  <section name="Data preparation" id="dataPrep">
-	<tool file="CADDSuite/galaxyconfigs/tools/PDBCutter.xml" />
-	<tool file="CADDSuite/galaxyconfigs/tools/ProteinProtonator.xml" />
-	<tool file="CADDSuite/galaxyconfigs/tools/Ligand3DGenerator.xml" />
-	<tool file="CADDSuite/galaxyconfigs/tools/LigandFileSplitter.xml" />
-   <tool file="CADDSuite/galaxyconfigs/tools/BindingDBCleaner.xml"/>
-   <tool file="CADDSuite/galaxyconfigs/tools/EvenSplit.xml"/>
-   <tool file="CADDSuite/galaxyconfigs/tools/PropertyModifier.xml"/>
-   <tool file="CADDSuite/galaxyconfigs/tools/MolFilter.xml"/>
-  </section>
-
-  <section name="Checks and evaluations" id="checks">
-	<tool file="CADDSuite/galaxyconfigs/tools/ProteinCheck.xml" />
-	<tool file="CADDSuite/galaxyconfigs/tools/LigCheck.xml" />
-  </section>
-
-	<section name="QSAR" id="queasy">
-		<tool file="CADDSuite/galaxyconfigs/tools/InputReader.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/ModelCreator.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/FeatureSelector.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/Validator.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/MolPredictor.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/AutoModel.xml" />
-	</section>
-
-  <section name="Docking" id="dockingTools">
-	 <tool file="CADDSuite/galaxyconfigs/tools/WaterFinder.xml" />
-	 <tool file="CADDSuite/galaxyconfigs/tools/SpatialConstraintDefiner.xml" />
-	 <tool file="CADDSuite/galaxyconfigs/tools/InteractionConstraintDefiner.xml" />
-	 <tool file="CADDSuite/galaxyconfigs/tools/ConstraintsFinder.xml"/>
-	 <tool file="CADDSuite/galaxyconfigs/tools/PocketDetector.xml"/>
-    <tool file="CADDSuite/galaxyconfigs/tools/GridBuilder.xml" />
-    <tool file="CADDSuite/galaxyconfigs/tools/IMGDock.xml" />
-  </section>
-
-  <section name="Rescoring" id="rescoringsection">
-	<tool file="CADDSuite/galaxyconfigs/tools/SimpleRescorer.xml"/>
-	<tool file="CADDSuite/galaxyconfigs/tools/TaGRes-train.xml"/>
-	<tool file="CADDSuite/galaxyconfigs/tools/TaGRes.xml"/>
-	<tool file="CADDSuite/galaxyconfigs/tools/PocketCutter.xml"/>
-	<tool file="CADDSuite/galaxyconfigs/tools/SurfaceMatcher.xml" />
-	<tool file="CADDSuite/galaxyconfigs/tools/AntitargetRescorer.xml" />
-  </section>
-
-   <section name="Off-target search" id="offtargets">
-	<tool file="CADDSuite/galaxyconfigs/tools/PocketCutter.xml"/>
-	<tool file="CADDSuite/galaxyconfigs/tools/SurfaceMatcher.xml" />
-  </section>
-
-	<section name="Analysis" id="analysis">
-		<tool file="CADDSuite/galaxyconfigs/tools/ScoreAnalyzer.xml"/>
-		<tool file="CADDSuite/galaxyconfigs/tools/SimilarityAnalyzer.xml"/>
-		<tool file="CADDSuite/galaxyconfigs/tools/PropertyPlotter.xml"/>
-		<tool file="CADDSuite/galaxyconfigs/tools/RMSDCalculator.xml"/>
-	</section>
-
-	<section name="Convert, combine and store" id="storeData">
-		<tool file="CADDSuite/galaxyconfigs/tools/Converter.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/MolCombine.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/DockResultMerger.xml"/>
-		<tool file="CADDSuite/galaxyconfigs/tools/Filter.xml"/>
-		<tool file="CADDSuite/galaxyconfigs/tools/MolDepict.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/DBImporter.xml" />
-		<tool file="CADDSuite/galaxyconfigs/tools/VendorFinder.xml" />
-	</section>
-
-</toolbox>
--- a/CADDSuite-1.6/galaxyconfigs/tools/AntitargetRescorer.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,32 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="antitargetrescorer" name="AntitargetRescorer" version="1.6">
-    <description>rescore w/ anti-target dock-results</description>
-    <command interpreter="bash"><![CDATA[../../AntitargetRescorer
-#if str( $t ) != ''  and str( $t ) != 'None' :
-   -t "$t"
-#end if
-#if str( $at ) != ''  and str( $at ) != 'None' :
-   -at "$at"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="t" optional="false" label="input file w/ target dock-results" type="data" format="mol2/sdf/drf"/>
-        <param name="at" optional="false" label="input file w/ anti-target dock-results" type="data" format="mol2/sdf/drf"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="t"/>
-    </outputs>
-    <help>This tool rescores docking output poses.
-AntitargetRescoring can be used to try to enhance target specificity. Therefore, dock your compounds into your target of interest and into a (very) different protein and supply the docking results here. All compounds that received a very good antitarget-score will thus be penalized, i.e. they will have a much worse score within the output file.
-
-As input we need:
-    * a file containing the compounds that are to be rescored. Supported formats are mol2, sdf or drf (DockResultFile, xml-based). Those compound should have been docket into the specified protein (i.e. the target).
-    * a file containing the same compounds docked into the antitarget.
-
-Output of this tool is a file in the same format as the input ligand file containing all compounds with scores obtained by rescoring in form of a property 'antitarget_rescore'.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/AutoModel.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,27 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="automodel" name="AutoModel" version="1.6">
-    <description>automatically find best QSAR model</description>
-    <command interpreter="bash"><![CDATA[../../AutoModel
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $min_quality ) != ''  and str( $min_quality ) != 'None' :
-   -min_quality "$min_quality"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input data-file" type="data" format="dat"/>
-        <param name="min_quality" optional="true" label="Optional: minimal desired quality (default: 0.3)" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value="0.3"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mod"/>
-    </outputs>
-    <help>This tool tries to automatically find the best QSAR model for a given data set.
-
-It therefore applies nested validation, including feature selection, for each available model-type. The model with the best nested prediction quality is saved to the specified output file. However, if the best obtained nested prediction quality is smaller than the value specified by '-min_quality', an error will be shown and no model will be saved.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/BindingDBCleaner.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,38 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="bindingdbcleaner" name="BindingDBCleaner" version="1.6">
-    <description>fix bindingdb.org downloads</description>
-    <command interpreter="bash"><![CDATA[../../BindingDBCleaner
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $type ) != ''  and str( $type ) != 'None' :
-   -type "$type"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $target ) != ''  and str( $target ) != 'None' :
-   -target "$target"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="type" optional="false" label="type of contained activity values: 'Ki', 'Kd', 'IC50' or 'EC50'" type="select">
-            <option value="IC50">IC50</option>
-            <option value="Ki">Ki</option>
-            <option value="Kd">Kd</option>
-            <option value="EC50">EC50</option>
-        </param>
-        <param name="target" optional="false" label="binding-DB target name" area="true" type="text" size="1x15"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>This tool cleans up the sd-properties contained in sd-files downloaded from bindingdb.org.
-
-For all compounds in the input file, the affinity value for the specified target is searched and retained but all other properties are removed. Furthermore, the IC50 or Ki value of each compound is converted to a binding-free-energy value in units of [kJ/mol] that is added as a property-tag named 'binding_free_energy'.
-
-All compounds in the input file for which no IC50 resp. Ki value for the specified target can found, are ignored and not written to the output file.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/CombiLibGenerator.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,32 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="combilibgenerator" name="CombiLibGenerator" version="1.6">
-    <description>generate combinatorial lib</description>
-    <command interpreter="bash"><![CDATA[../../CombiLibGenerator
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input combi-lib file" type="data" format="txt"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf"/>
-    </outputs>
-    <help>This tool generates a combinatorial library by combining the given molecule scaffolds with possible combinations of moieties.
-
-As input we need a text file specifying SMARTS expressions for the desired scaffolds and R-groups. Its format should look like the following example, although you may specify as many scaffolds and as many SMARTS expressions per R-group as you need:
-
-&lt;scaffold&gt;
-      Fc1ccc(cc1)C2=C(C([R1])=NO2)c3ccnc([R2])c3
-&lt;moietyR1&gt;
-      [R1]C(C)(C)C
-&lt;moietyR2&gt;
-      [R2]OC(C)(C)C
-
-Output of CombiLibGenerator is a file containing created topologies. Note that this tool does *not* generate any conformations but only topologies, so that all coordinates in the output file will be zero. Thus, apply Ligand3DGenerator to the output generated by CombiLibGenerator if you need 3D conformations.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/ConstraintsFinder.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,38 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="constraintsfinder" name="ConstraintsFinder" version="1.6">
-    <description>find strongly interacting residues</description>
-    <command interpreter="bash"><![CDATA[../../ConstraintsFinder
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="ini"/>
-    </outputs>
-    <help>This tool searches protein residues with which the reference ligand interacts strongly.
-Therefore the interaction of the reference ligand to each residue is evaluated. Residues with a score worse (i.e. larger) than -2 are ignored. A maximum of 3 constraints are created for the most strongly interacting residues that met the above criterion.
-
-As input we need:
-    * a file containing a protonated protein in pdb-format
-    * a file containing a reference ligand.
-      This reference ligand should be located in the binding pocket.
-      Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-
-Output of this tool is a docking configuration file containing the created constraints. This file should in following pipeline steps be specified for grid precalculation and docking.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/Converter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,74 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="converter" name="Converter" version="1.6">
-    <description>interconvert molecular file-formats</description>
-    <command interpreter="bash"><![CDATA[../../Converter
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $f ) != ''  and str( $f ) != 'None' :
-   -f "$f"
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="f" optional="true" label="output format" type="select">
-            <option value="mol2">mol2</option>
-            <option value="sdf">sdf</option>
-            <option value="drf">drf</option>
-            <option value="pdb">pdb</option>
-            <option value="ac">ac</option>
-            <option value="ent">ent</option>
-            <option value="brk">brk</option>
-            <option value="hin">hin</option>
-            <option value="mol">mol</option>
-            <option value="xyz">xyz</option>
-            <option value="mol2.gz">mol2.gz</option>
-            <option value="sdf.gz">sdf.gz</option>
-            <option value="drf.gz">drf.gz</option>
-            <option value="pdb.gz">pdb.gz</option>
-            <option value="ac.gz">ac.gz</option>
-            <option value="ent.gz">ent.gz</option>
-            <option value="brk.gz">brk.gz</option>
-            <option value="hin.gz">hin.gz</option>
-            <option value="mol.gz">mol.gz</option>
-            <option value="xyz.gz">xyz.gz</option>
-        </param>
-        <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf">
-            <change_format>
-                <when input="f" value="mol2" format="mol2"/>
-                <when input="f" value="sdf" format="sdf"/>
-                <when input="f" value="drf" format="drf"/>
-                <when input="f" value="pdb" format="pdb"/>
-                <when input="f" value="ac" format="ac"/>
-                <when input="f" value="ent" format="ent"/>
-                <when input="f" value="brk" format="brk"/>
-                <when input="f" value="hin" format="hin"/>
-                <when input="f" value="mol" format="mol"/>
-                <when input="f" value="xyz" format="xyz"/>
-                <when input="f" value="mol2.gz" format="mol2.gz"/>
-                <when input="f" value="sdf.gz" format="sdf.gz"/>
-                <when input="f" value="drf.gz" format="drf.gz"/>
-                <when input="f" value="pdb.gz" format="pdb.gz"/>
-                <when input="f" value="ac.gz" format="ac.gz"/>
-                <when input="f" value="ent.gz" format="ent.gz"/>
-                <when input="f" value="brk.gz" format="brk.gz"/>
-                <when input="f" value="hin.gz" format="hin.gz"/>
-                <when input="f" value="mol.gz" format="mol.gz"/>
-                <when input="f" value="xyz.gz" format="xyz.gz"/>
-            </change_format>
-        </data>
-    </outputs>
-    <help>This tool can be used to convert between different molecular file-formats.
-Supported formats are mol2, sdf, drf, pdb, ac, ent, brk, hin, mol, xyz, mol2.gz, sdf.gz, drf.gz, pdb.gz, ac.gz, ent.gz, brk.gz, hin.gz, mol.gz, xyz.gz.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/DBExporter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,101 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="dbexporter" name="DBExporter" version="1.6 (ob)">
-    <description>export molecules from data base</description>
-    <command interpreter="bash"><![CDATA[../../DBExporter
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $min_logP ) != ''  and str( $min_logP ) != 'None' :
-   -min_logP "$min_logP"
-#end if
-#if str( $max_logP ) != ''  and str( $max_logP ) != 'None' :
-   -max_logP "$max_logP"
-#end if
-#if str( $min_MW ) != ''  and str( $min_MW ) != 'None' :
-   -min_MW "$min_MW"
-#end if
-#if str( $max_MW ) != ''  and str( $max_MW ) != 'None' :
-   -max_MW "$max_MW"
-#end if
-#if str( $target ) != ''  and str( $target ) != 'None' :
-   -target "$target"
-#end if
-#if str( $vendors ) != ''  and str( $vendors ) != 'None' :
-   -vendors "$vendors"
-#end if
-#if str( $q ) != ''  and str( $q ) != 'None' :
-   -q "$q"
-#end if
-#if str( $min_sim ) != ''  and str( $min_sim ) != 'None' :
-   -min_sim "$min_sim"
-#end if
-#if str( $max_sim ) != ''  and str( $max_sim ) != 'None' :
-   -max_sim "$max_sim"
-#end if
-#if str( $MW_dev ) != ''  and str( $MW_dev ) != 'None' :
-   -MW_dev "$MW_dev"
-#end if
-#if str( $max_mols_per_query ) != ''  and str( $max_mols_per_query ) != 'None' :
-   -max_mols_per_query "$max_mols_per_query"
-#end if
-#if str( $smarts ) != ''  and str( $smarts ) != 'None' :
-   -smarts "$smarts"
-#end if
-#if str( $smarts_file ) != ''  and str( $smarts_file ) != 'None' :
-   -smarts_file "$smarts_file"
-#end if
-#if str( $min_div ) != ''  and str( $min_div ) != 'None' :
-   -min_div "$min_div"
-#end if
-#if str( $max_mols ) != ''  and str( $max_mols ) != 'None' :
-   -max_mols "$max_mols"
-#end if
-#if str( $d ) != ''  and str( $d ) != 'None' :
-   -d "$d"
-#end if
-#if str( $u ) != ''  and str( $u ) != 'None' :
-   -u "$u"
-#end if
-#if str( $h ) != ''  and str( $h ) != 'None' :
-   -h "$h"
-#end if
-#if str( $port ) != ''  and str( $port ) != 'None' :
-   -port "$port"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
-#if str( $s ) != ''  and str( $s ) != 'None' :
-   -s
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="q" optional="true" label="query molecules for similarity searching" type="data" format="mol2/sdf/drf"/>
-        <param name="smarts_file" optional="true" label="SMARTS pattern" type="data" format="txt"/>
-        <param name="min_logP" optional="true" label="Optional: minimal logP value" type="text" min="-10.000000" max="10.000000" area="true" size="1x5" value=""/>
-        <param name="max_logP" optional="true" label="Optional: maximal logP value" type="text" min="-10.000000" max="10.000000" area="true" size="1x5" value=""/>
-        <param name="min_MW" optional="true" label="Optional: minimal molecular weight" type="text" area="true" size="1x5" value=""/>
-        <param name="max_MW" optional="true" label="Optional: maximal molecular weight" type="text" area="true" size="1x5" value=""/>
-        <param name="target" optional="true" label="Optional: target/dataset name whose molecules should be exported" area="true" type="text" size="1x15"/>
-        <param name="vendors" optional="true" label="Optional: use only compounds supplied by specified vendors" area="true" type="text" size="1x15"/>
-        <param name="min_sim" optional="true" label="Optional: minimal similarity to a query molecule" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value=""/>
-        <param name="max_sim" optional="true" label="Optional: maximal similarity to a query molecule" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value=""/>
-        <param name="MW_dev" optional="true" label="Optional: maximal molecular weight deviation between hit and query" type="text" area="true" size="1x5" value=""/>
-        <param name="max_mols_per_query" optional="true" label="Optional: max. number of mols for each query mol" type="text" area="true" size="1x5" value=""/>
-        <param name="smarts" optional="true" label="Optional: SMARTS pattern" area="true" type="text" size="1x15"/>
-        <param name="min_div" optional="true" label="Optional: min. pairwise diversity between hits" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value=""/>
-        <param name="max_mols" optional="true" label="Optional: max. total number of molecules to be exported" type="text" area="true" size="1x5" value=""/>
-        <param name="d" optional="false" label="database name" area="true" type="text" size="1x15"/>
-        <param name="u" optional="false" label="database username" area="true" type="text" size="1x15"/>
-        <param name="h" optional="false" label="database host" area="true" type="text" size="1x15"/>
-        <param name="port" optional="true" label="Optional: database port" type="text" area="true" size="1x5" value="3306"/>
-        <param name="p" optional="false" label="database password" area="true" type="text" size="1x15"/>
-        <param name="s" optional="true" label="show summary of datasets in database" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf"/>
-    </outputs>
-    <help>This tool exports compounds from a database to a molecular file. Compounds can be filtered according to (among others) SMARTS expressions, logP, molecular weight, or similarity to query molecule(s) and dataset name.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/DBImporter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,66 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="dbimporter" name="DBImporter" version="1.6 (ob)">
-    <description>import molecules into data base</description>
-    <command interpreter="bash"><![CDATA[../../DBImporter
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $target ) != ''  and str( $target ) != 'None' :
-   -target "$target"
-#end if
-#if str( $d ) != ''  and str( $d ) != 'None' :
-   -d "$d"
-#end if
-#if str( $u ) != ''  and str( $u ) != 'None' :
-   -u "$u"
-#end if
-#if str( $h ) != ''  and str( $h ) != 'None' :
-   -h "$h"
-#end if
-#if str( $port ) != ''  and str( $port ) != 'None' :
-   -port "$port"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
-#if str( $vn ) != ''  and str( $vn ) != 'None' :
-   -vn "$vn"
-#end if
-#if str( $vid ) != ''  and str( $vid ) != 'None' :
-   -vid "$vid"
-#end if
-#if str( $vd ) != ''  and str( $vd ) != 'None' :
-   -vd "$vd"
-#end if
-#if str( $vu ) != ''  and str( $vu ) != 'None' :
-   -vu "$vu"
-#end if
-#if str( $run_clustering ) != ''  and str( $run_clustering ) != 'None' :
-   -run_clustering
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="target" optional="true" label="Optional: target/dataset name whose molecules should be exported" area="true" type="text" size="1x15"/>
-        <param name="d" optional="false" label="database name" area="true" type="text" size="1x15"/>
-        <param name="u" optional="false" label="database username" area="true" type="text" size="1x15"/>
-        <param name="h" optional="false" label="database host" area="true" type="text" size="1x15"/>
-        <param name="port" optional="true" label="Optional: database port" type="text" area="true" size="1x5" value="3306"/>
-        <param name="p" optional="false" label="database password" area="true" type="text" size="1x15"/>
-        <param name="vn" optional="true" label="Optional: name of compound vendor" area="true" type="text" size="1x15"/>
-        <param name="vid" optional="true" label="Optional: name of vendor's compound-ID tag in sd-file" area="true" type="text" size="1x15"/>
-        <param name="vd" optional="true" label="Optional: vendor library date or version" area="true" type="text" size="1x15"/>
-        <param name="vu" optional="true" label="Optional: url from wich vendor library was obtained" area="true" type="text" size="1x15"/>
-        <param name="run_clustering" optional="true" label="cluster entire database after importing compounds" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="txt"/>
-    </outputs>
-    <help>This tool imports molecules into a database.
-As input we need the file containing the molecules to be imported in sd-, mol2- or drf-format.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/DockResultMerger.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,49 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="dockresultmerger" name="DockResultMerger" version="1.6">
-    <description>merge docking output files</description>
-    <command interpreter="bash"><![CDATA[../../DockResultMerger
-#for $s in $series_i
-   #if str( "${s.i.file_name}" ) != ''  and str( "${s.i.file_name}" ) != 'None' :
-      -i "${s.i.file_name}"
-   #end if
-#end for
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $score ) != ''  and str( $score ) != 'None' :
-   -score "$score"
-#end if
-#if str( $min ) != ''  and str( $min ) != 'None' :
-   -min "$min"
-#end if
-#if str( $max ) != ''  and str( $max ) != 'None' :
-   -max "$max"
-#end if
-#if str( $k ) != ''  and str( $k ) != 'None' :
-   -k "$k"
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <repeat name="series_i" title="input files" min="1">
-            <param name="i" optional="false" label="input files" type="data" format="mol2/sdf/drf"/>
-        </repeat>
-        <param name="score" optional="true" label="Optional: score property name" area="true" type="text" size="1x15" value="score"/>
-        <param name="min" optional="true" label="Optional: minimal score value" type="text" area="true" size="1x5" value=""/>
-        <param name="max" optional="true" label="Optional: maximal score value" type="text" area="true" size="1x5" value=""/>
-        <param name="k" optional="true" label="Optional: number of output molecules" type="text" area="true" size="1x5" value=""/>
-        <param name="rm" optional="true" label="remove input files after merging" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>This tool merges and sorts molecule files as generated by docking or rescoring.
-
-You need to specify the property-tag name of the scores according to which the molecules should be sorted. Optionally you can filter those compounds that were assigned a score above and/or below specified thresholds. If desired, you can furthermore choose to have only the compounds with the k best scores written to the output file.
-
- Output of DockResultMerger is one molecule containing the molecules found in input-files (that matched all filter criteria, if any), sorted ascendingly according to their scores.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/EvenSplit.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,41 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="evensplit" name="EvenSplit" version="1.6">
-    <description>generate splits w/ equal property range</description>
-    <command interpreter="bash"><![CDATA[../../EvenSplit
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o1 ) != ''  and str( $o1 ) != 'None' :
-   -o1 "$o1"
-#end if
-#if str( $o2 ) != ''  and str( $o2 ) != 'None' :
-   -o2 "$o2"
-#end if
-#if str( $prop ) != ''  and str( $prop ) != 'None' :
-   -prop "$prop"
-#end if
-#if str( $n ) != ''  and str( $n ) != 'None' :
-   -n "$n"
-#end if
-#if str( $k ) != ''  and str( $k ) != 'None' :
-   -k "$k"
-#end if
-#if str( $offset ) != ''  and str( $offset ) != 'None' :
-   -offset "$offset"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="prop" optional="false" label="property name" area="true" type="text" size="1x15" value="binding_free_energy"/>
-        <param name="n" optional="true" label="Optional: max. number of compounds to use from input file" type="text" area="true" size="1x5" value=""/>
-        <param name="k" optional="true" label="Optional: extract each k'th compound to 2nd output file" type="text" area="true" size="1x5" value="2"/>
-        <param name="offset" optional="true" label="Optional: offset; extract each (i+offset)%k == 0 to 2nd output file" type="text" area="true" size="1x5" value="0"/>
-    </inputs>
-    <outputs>
-        <data name="o1" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o2" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>This tool splits a molecule file into two subsets in such a way that each of them convers an equal range of a property. The property with respect to which this is to be done should be specified with '-prop'.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/FeatureSelector.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,41 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="featureselector" name="FeatureSelector" version="1.6">
-    <description>run feature-selection on a QSAR model</description>
-    <command interpreter="bash"><![CDATA[../../FeatureSelector
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $dat ) != ''  and str( $dat ) != 'None' :
-   -dat "$dat"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $type ) != ''  and str( $type ) != 'None' :
-   -type "$type"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input mod-file" type="data" format="mod"/>
-        <param name="dat" optional="false" label="data-file" type="data" format="dat"/>
-        <param name="type" optional="false" label="feature-selection type" type="select">
-            <option value="remove_correlated">remove_correlated</option>
-            <option value="forward_selection">forward_selection</option>
-            <option value="backward_selection">backward_selection</option>
-            <option value="stepwise_selection">stepwise_selection</option>
-            <option value="twinscan">twinscan</option>
-            <option value="removeLowResponseCorrelation">removeLowResponseCorrelation</option>
-        </param>
-    </inputs>
-    <outputs>
-        <data name="o" format="mod"/>
-    </outputs>
-    <help>FeatureSelector runs a feature-selection for a given QSAR model.
-
-The type of feature-selection to be done is specified by '-type'. Input of this tool is a data file as generated by InputReader containing the training data for feature-selection and a QSAR model file as generated by ModelCreator (or this tool itself). Note that you can apply several feature-selection methods in succession by using the output of one call of this tool as input for the next call.
-Model- and kernel-parameters (if any) will be automatically optimized by cross-validation after applying the desired feature-selection.
-
-Output of this tool is a model-file that can be used by other QuEasy tools (e.g. Validator).</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/GalaxyConfigGenerator.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,30 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="1.6">
-    <description>generate galaxy tool-config files</description>
-    <command interpreter="bash"><![CDATA[../../GalaxyConfigGenerator
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ignore ) != ''  and str( $ignore ) != 'None' :
-   -ignore "$ignore"
-#end if
-#if str( $s ) != ''  and str( $s ) != 'None' :
-   -s "$s"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input par-file" type="data" format="data"/>
-        <param name="ignore" optional="true" label="Optional: tool-parameter to be ignored, i.e. those for which no galaxy config entry should be created" area="true" type="text" size="1x15"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="xml"/>
-        <data name="s" format="data"/>
-    </outputs>
-    <help>This tool can be used to create galaxy tool-configuration files.
-As input, please supply a parameter-file as written by '-write_par' by all of our tools.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/GridBuilder.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,38 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="gridbuilder" name="GridBuilder" version="1.6">
-    <description>create score-grids for docking</description>
-    <command interpreter="bash"><![CDATA[../../GridBuilder
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $grd ) != ''  and str( $grd ) != 'None' :
-   -grd "$grd"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
-    </inputs>
-    <outputs>
-        <data name="grd" format="grd.gz"/>
-    </outputs>
-    <help>This tool precalculates a score-grid for a binding pocket of a given receptor.
-
-As input we need:
-    * a file containing a protonated protein in pdb-format
-    * a file containing a reference ligand.
-      This reference ligand should be located in the binding pocket,
-      so that a grid can be precalculated around it.
-      Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-
-Output of this tool is a file containing the score-grids that can be used by docking-/scoring-tools (e.g. IMeedyDock).</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/IMGDock.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,51 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="imeedydock" name="IMGDock" version="1.6">
-    <description>Iterative Multi-Greedy Docking</description>
-    <command interpreter="bash"><![CDATA[../../IMGDock
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $grd ) != ''  and str( $grd ) != 'None' :
-   -grd "$grd"
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
-        <param name="i" optional="false" label="compounds to be docked" type="data" format="mol2/sdf/drf"/>
-        <param name="grd" optional="false" label="ScoreGrid file" type="data" format="grd.gz"/>
-        <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>IMGDock docks compounds into the binding pocket of a receptor using an iterative multi-greedy approach.
-As input we need:
-
-    * a file containing a protonated protein in pdb-format
-    * a file containing a reference ligand. This reference ligand should be located in the binding pocket. Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-    * a score-grid file generated by GridBuilder. This grid must have been precalculated for the same receptor and reference ligand as those that are to be used here.
-    * a file containing the compounds that are to be docked. Supported formats are mol2, sdf or drf (DockResultFile, xml-based). These molecules must have been assigned 3D coordinates (e.g. by Ligand3DGenerator) and should have been checked for errors using LigCheck.
-
-Output of this tool is a file containing all compounds docked into the binding pocket, with a property-tag named 'score' indicating the score obtained for each compound.
-
-Tip: If you want to parallelize docking, use LigandFileSplitter to separate your input file containing the compounds to be docked into several batches, dock each batch with this tool and merge the output files with DockResultMerger.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/InputPartitioner.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,28 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="inputpartitioner" name="InputPartitioner" version="1.6">
-    <description>split QSAR data set</description>
-    <command interpreter="bash"><![CDATA[../../InputPartitioner
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $n ) != ''  and str( $n ) != 'None' :
-   -n "$n"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input data-file" type="data" format="dat"/>
-        <param name="n" optional="false" label="number of partitions" type="text" area="true" size="1x5" value=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="dat"/>
-    </outputs>
-    <help>InputPartitioner partitions a given QSAR data set into n partitions with evenly distributed response values.
-Thus, this tool can be useful as part of a nested validation pipeline.
-Input is a data file as generated by InputReader.
-Output will be written to n files postfixed '_TRAIN&lt;i&gt;.dat' and '_TEST&lt;i&gt;.dat', where &lt;i&gt; is the ID of the resp. partition. For each of these partitions, the training set contains only those compounds that were not selected for the resp. test set.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/InputReader.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,68 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="inputreader" name="InputReader" version="1.6">
-    <description>generate QSAR data set</description>
-    <command interpreter="bash"><![CDATA[../../InputReader
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $act ) != ''  and str( $act ) != 'None' :
-   -act "$act"
-#end if
-#if str( $csv ) != ''  and str( $csv ) != 'None' :
-   -csv "$csv"
-#end if
-#if str( $csv_nr ) != ''  and str( $csv_nr ) != 'None' :
-   -csv_nr "$csv_nr"
-#end if
-#if str( $csv_sep ) != ''  and str( $csv_sep ) != 'None' :
-   -csv_sep "$csv_sep"
-#end if
-#if str( $sdp ) != ''  and str( $sdp ) != 'None' :
-   -sdp
-#end if
-#if str( $no_cd ) != ''  and str( $no_cd ) != 'None' :
-   -no_cd
-#end if
-#if str( $no_cr ) != ''  and str( $no_cr ) != 'None' :
-   -no_cr
-#end if
-#if str( $csv_cl ) != ''  and str( $csv_cl ) != 'None' :
-   -csv_cl
-#end if
-#if str( $csv_dl ) != ''  and str( $csv_dl ) != 'None' :
-   -csv_dl
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input sd-file" type="data" format="sdf"/>
-        <param name="csv" optional="true" label="input csv-file w/ additional descriptors" type="data" format="csv"/>
-        <param name="act" optional="true" label="Optional: sd-property containing response values" area="true" type="text" size="1x15"/>
-        <param name="csv_nr" optional="true" label="Optional: no. of response variables in csv-file" type="text" area="true" size="1x5" value=""/>
-        <param name="csv_sep" optional="true" label="Optional: separator symbol in csv-file" type="text" area="true" size="1x5" value=""/>
-        <param name="sdp" optional="true" label="use sd-properties as additional descriptors" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="no_cd" optional="true" label="do not center descriptors" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="no_cr" optional="true" label="do not center response values" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="csv_cl" optional="true" label="csv-file has compound (row) labels" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="csv_dl" optional="true" label="csv-file has descriptor (column) labels" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="dat"/>
-    </outputs>
-    <help>This tool reads input from sd-files and generate features for QSAR analysis.
-Activity data (response values) for a training set are taken from sd-properties of the input file; the name of this property can be specified by option '-act'.
-The following number of features will be automatically created for each molecule in your sd-file:
-
-    * 40 atom and bond count descriptors
-    * 2 connectivity indices (Balaban and Zagreb index)
-    * 4 partial charge descriptors
-    * 14 surface descriptors
-    * 133 topological descriptors (functional group counts)
-
-If desired, you can also read additional descriptors from a csv-file; in this case you need to specify the file with the above options.
-Output of this tool is a data file that can be used by other QuEasy tools (e.g. ModelCreator).</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/InteractionConstraintDefiner.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,37 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="1.6">
-    <description>define interaction constraint</description>
-    <command interpreter="bash"><![CDATA[../../InteractionConstraintDefiner
-#if str( $res ) != ''  and str( $res ) != 'None' :
-   -res "$res"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $s ) != ''  and str( $s ) != 'None' :
-   -s "$s"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="ini" optional="true" label="input configuration file" type="data" format="ini"/>
-        <param name="res" optional="false" label="residue ID" area="true" type="text" size="1x15"/>
-        <param name="s" optional="false" label="desired minimal interation (score) between ligand and specified residue(s)" type="text" area="true" size="1x5" value="-2.0"/>
-        <param name="p" optional="false" label="penalty value" type="text" area="true" size="1x5" value="10"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="ini"/>
-    </outputs>
-    <help>This tool allows to define interaction constraints for docking or scoring.
-
-The constraint to be created will enforce a specified minimal interaction between ligands and the specified residue(s) of the receptor. Please specify residue IDs in the following manner: &lt;chain-ID&gt;:&lt;residue-ID&gt;, e.g. A:57. If you want to use more than one residue, separate their IDs by commas, e.g. A:57,B:17.
-
-Output of this tool is a ini-file that contains the desired interaction constraint.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/LigCheck.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,53 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="ligcheck" name="LigCheck" version="1.6">
-    <description>check molecules for errors</description>
-    <command interpreter="bash"><![CDATA[../../LigCheck
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ef ) != ''  and str( $ef ) != 'None' :
-   -ef "$ef"
-#end if
-#if str( $ri ) != ''  and str( $ri ) != 'None' :
-   -ri
-#end if
-#if str( $ut ) != ''  and str( $ut ) != 'None' :
-   -ut
-#end if
-#if str( $nc ) != ''  and str( $nc ) != 'None' :
-   -nc
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input molecule file" type="data" format="mol2/sdf/drf"/>
-        <param name="ef" optional="true" label="Optional: error fraction; print error if fraction of invalid mols is larger" type="text" area="true" size="1x5" value="0.5"/>
-        <param name="ri" optional="true" label="remove invalid molecules." type="boolean" truevalue="true" falsevalue="" checked="true"/>
-        <param name="ut" optional="true" label="check for unique topologies" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="nc" optional="true" label="no not check for unique conformations" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>This tool checks all molecules of the given input file for errors. Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-
-The following checks are done for each molecule:
-
-    * bond-lengths may not be completely senseless (i.e. &lt;0.7 or &gt;2.5 Angstroem)
-    * each 'molecule' in the input file may only contain one actual molecule, i.e. there may be no unconnected atoms or fragments.
-    * each atom must have a valid assigned element
-    * the molecule must be protonated (since this is necessary for docking/(re-)scoring).
-    * 3D coordinates must be present (instead of 2D coordinates; also necessary for docking/(re-)scoring)
-    * partial charges may not contain completely senseless values (&gt;5 or &lt;-5).
-    * each conformation should appear only once within the given file, otherwise it is rejected and not written to the output file. However, if option '-ut' is used, molecules will instead be checked for unique topologies.
-
-If option '-ri' is used, only those molecules that pass all those tests are written to the output file. If this option is not used, all molecules are written to output containing a property 'score_ligcheck' with a value of 1 if the molecule passed all tests or with a value of 0 if it did not pass them.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/Ligand3DGenerator.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,34 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="ligand3dgenerator" name="Ligand3DGenerator" version="1.6">
-    <description>generate 3D coordinates for small molecules</description>
-    <command interpreter="bash"><![CDATA[../../Ligand3DGenerator
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ph ) != ''  and str( $ph ) != 'None' :
-   -ph "$ph"
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="ph" optional="true" label="Optional: pH-value for pH-dep. protonation" type="text" area="true" size="1x5" value="7.0"/>
-        <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>This tool generates 3D conformations for small molecules and adds hydrogens to them.
-As input we only a chemical file containing valid topologies. Any 2D or 3D conformations in the input file are ignored, but the existence of the correct bond-orders is necessary.
-
-Note however, that the main purpose of this tool is to generate feasible start-conformations for docking or other optimization procedures. Therefore, the generated 3D coordinates for each fragment should be all right, but in extreme cases (i.e. very large and/or complex molecules) different fragments might still overlap with each other.
-
-Supported formats are mol2, sdf, drf, pdb, ac, ent, brk, hin, mol, xyz, mol2.gz, sdf.gz, drf.gz, pdb.gz, ac.gz, ent.gz, brk.gz, hin.gz, mol.gz, xyz.gz.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/LigandFileSplitter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,84 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="ligandfilesplitter" name="LigandFileSplitter" version="1.6">
-    <description>split molecule files</description>
-    <command interpreter="bash"><![CDATA[../../LigandFileSplitter
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $no ) != ''  and str( $no ) != 'None' :
-   -no "$no"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $o2 ) != ''  and str( $o2 ) != 'None' :
-   -o "$o2"
-#end if
-#if str( $o3 ) != ''  and str( $o3 ) != 'None' :
-   -o "$o3"
-#end if
-#if str( $o4 ) != ''  and str( $o4 ) != 'None' :
-   -o "$o4"
-#end if
-#if str( $o5 ) != ''  and str( $o5 ) != 'None' :
-   -o "$o5"
-#end if
-#if str( $o6 ) != ''  and str( $o6 ) != 'None' :
-   -o "$o6"
-#end if
-#if str( $o7 ) != ''  and str( $o7 ) != 'None' :
-   -o "$o7"
-#end if
-#if str( $o8 ) != ''  and str( $o8 ) != 'None' :
-   -o "$o8"
-#end if
-#if str( $o9 ) != ''  and str( $o9 ) != 'None' :
-   -o "$o9"
-#end if
-#if str( $o10 ) != ''  and str( $o10 ) != 'None' :
-   -o "$o10"
-#end if
-#if str( $o11 ) != ''  and str( $o11 ) != 'None' :
-   -o "$o11"
-#end if
-#if str( $o12 ) != ''  and str( $o12 ) != 'None' :
-   -o "$o12"
-#end if
-#if str( $o13 ) != ''  and str( $o13 ) != 'None' :
-   -o "$o13"
-#end if
-#if str( $o14 ) != ''  and str( $o14 ) != 'None' :
-   -o "$o14"
-#end if
-#if str( $o15 ) != ''  and str( $o15 ) != 'None' :
-   -o "$o15"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input molecule file" type="data" format="mol2/sdf/drf"/>
-        <param name="no" optional="false" label="no. of splits to be created" type="hidden" area="true" size="1x5" value="15"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o2" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o3" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o4" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o5" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o6" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o7" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o8" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o9" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o10" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o11" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o12" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o13" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o14" format="mol2/sdf/drf" format_source="i"/>
-        <data name="o15" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>LigandFileSplitter splits a molecule file into a given number of subsets.
-Note that the molecules are not sorted in any way for this.
-
-Since Galaxy does not support a flexible number of output-files, we will create 15 output files when you use LigandFileSplitter in Galaxy.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/ModelCreator.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,52 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="modelcreator" name="ModelCreator" version="1.1">
-    <description>create a QSAR model</description>
-    <command interpreter="bash"><![CDATA[../../ModelCreator
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $type ) != ''  and str( $type ) != 'None' :
-   -type "$type"
-#end if
-#if str( $kernel ) != ''  and str( $kernel ) != 'None' :
-   -kernel "$kernel"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input dat-file" type="data" format="dat"/>
-        <param name="type" optional="false" label="model type" type="select">
-            <option value="MLR">MLR</option>
-            <option value="RR">RR</option>
-            <option value="PCR">PCR</option>
-            <option value="PLS">PLS</option>
-            <option value="OPLS">OPLS</option>
-            <option value="ALL">ALL</option>
-            <option value="KNN">KNN</option>
-            <option value="KPLS">KPLS</option>
-            <option value="KPCR">KPCR</option>
-            <option value="GP">GP</option>
-            <option value="LDA">LDA</option>
-            <option value="snB">snB</option>
-            <option value="nB">nB</option>
-        </param>
-        <param name="kernel" optional="true" label="kernel type (in case of kernel-model)" type="select">
-            <option value="none">none</option>
-            <option value="polynomial">polynomial</option>
-            <option value="rbf">rbf</option>
-            <option value="sigmoidal">sigmoidal</option>
-        </param>
-    </inputs>
-    <outputs>
-        <data name="o" format="mod"/>
-    </outputs>
-    <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader.
-
-The type of QSAR model to be used can be specified by '-type', the type of kernel-function (if any) can be chosen by '-kernel'. Optimization of model- and kernel-parmeters will be done automatically using cross-validation.
-
-Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/MolCombine.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,49 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="molcombine" name="MolCombine" version="1.6">
-    <description>combine molecular files</description>
-    <command interpreter="bash"><![CDATA[../../MolCombine
-#if str( $i1 ) != ''  and str( $i1 ) != 'None' :
-   -i1 "$i1"
-#end if
-#if str( $i2 ) != ''  and str( $i2 ) != 'None' :
-   -i2 "$i2"
-#end if
-#if str( $mode ) != ''  and str( $mode ) != 'None' :
-   -mode "$mode"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ignH ) != ''  and str( $ignH ) != 'None' :
-   -ignH
-#end if
-#if str( $replace_prop ) != ''  and str( $replace_prop ) != 'None' :
-   -replace_prop
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i1" optional="false" label="input molecule file A" type="data" format="mol2/sdf/drf"/>
-        <param name="i2" optional="false" label="input molecule file B" type="data" format="mol2/sdf/drf"/>
-        <param name="mode" optional="false" label="'intersection', 'union' or 'b_not_a'" type="select">
-            <option value="intersection">intersection</option>
-            <option value="union">union</option>
-            <option value="b_not_a">b_not_a</option>
-        </param>
-        <param name="ignH" optional="true" label="ignore hydrogens, i.e. match molecules to any protonation state." type="boolean" truevalue="true" falsevalue="" checked="true"/>
-        <param name="replace_prop" optional="true" label="replace properties from file 1 w/ those from file 2" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="rm" optional="true" label="remove input files when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i1"/>
-    </outputs>
-    <help>This tool generates the intersection or union of two given chemical files. Property-tags of molecules that appear in both input files are automatically merged.
-
-If you want to match molecules regardless of their protonation state, use option '-ignH'.
-
-Output of this tool is a file containing the union resp. intersection of all molecules of input A and B.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/MolDepict.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,28 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="moldepict" name="MolDepict" version="1.6">
-    <description>create structure diagrams</description>
-    <command interpreter="bash"><![CDATA[../../MolDepict
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $max ) != ''  and str( $max ) != 'None' :
-   -max "$max"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="max" optional="true" label="Optional: maximal number of pictures (default=60, 0=unlimited)" type="text" area="true" size="1x5" value="60"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="pdf"/>
-    </outputs>
-    <help>This tool create structure diagrams for small molecules.
-Supported input-formats are mol, mol2, sdf, drf.
-
-Output of this tool is one pdf-file containing the structure diagrams for all molecules in the input-file.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/MolFilter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,72 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="molfilter" name="MolFilter" version="1.6">
-    <description>filter molecule files</description>
-    <command interpreter="bash"><![CDATA[../../MolFilter
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $min_logP ) != ''  and str( $min_logP ) != 'None' :
-   -min_logP "$min_logP"
-#end if
-#if str( $max_logP ) != ''  and str( $max_logP ) != 'None' :
-   -max_logP "$max_logP"
-#end if
-#if str( $min_MW ) != ''  and str( $min_MW ) != 'None' :
-   -min_MW "$min_MW"
-#end if
-#if str( $max_MW ) != ''  and str( $max_MW ) != 'None' :
-   -max_MW "$max_MW"
-#end if
-#if str( $q ) != ''  and str( $q ) != 'None' :
-   -q "$q"
-#end if
-#if str( $min_sim ) != ''  and str( $min_sim ) != 'None' :
-   -min_sim "$min_sim"
-#end if
-#if str( $max_sim ) != ''  and str( $max_sim ) != 'None' :
-   -max_sim "$max_sim"
-#end if
-#if str( $min_div ) != ''  and str( $min_div ) != 'None' :
-   -min_div "$min_div"
-#end if
-#if str( $smarts ) != ''  and str( $smarts ) != 'None' :
-   -smarts "$smarts"
-#end if
-#if str( $smarts_file ) != ''  and str( $smarts_file ) != 'None' :
-   -smarts_file "$smarts_file"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $pairs ) != ''  and str( $pairs ) != 'None' :
-   -pairs
-#end if
--quiet
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input molecule-file" type="data" format="mol2/sdf/drf"/>
-        <param name="q" optional="true" label="query molecules for similarity searching" type="data" format="txt"/>
-        <param name="smarts_file" optional="true" label="SMARTS pattern" type="data" format="txt"/>
-        <param name="min_logP" optional="true" label="Optional: minimal logP value" type="text" area="true" size="1x5" value=""/>
-        <param name="max_logP" optional="true" label="Optional: maximal logP value" type="text" area="true" size="1x5" value=""/>
-        <param name="min_MW" optional="true" label="Optional: minimal molecular weight" type="text" area="true" size="1x5" value=""/>
-        <param name="max_MW" optional="true" label="Optional: maximal molecular weight" type="text" area="true" size="1x5" value=""/>
-        <param name="min_sim" optional="true" label="Optional: minimal similarity to a query molecule" type="text" area="true" size="1x5" value=""/>
-        <param name="max_sim" optional="true" label="Optional: maximal similarity to a query molecule" type="text" area="true" size="1x5" value=""/>
-        <param name="min_div" optional="true" label="Optional: min. pairwise diversity between hits" type="text" area="true" size="1x5" value=""/>
-        <param name="smarts" optional="true" label="Optional: SMARTS pattern" area="true" type="text" size="1x15"/>
-        <param name="pairs" optional="true" label="output result of sim. search as pairs of input-, query-molecule" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>MolFilter can filter molecules from a molecule input file according to SMARTS expressions, logP, molecular weight, or similarity to query molecule(s).
-
-Output of this tool is a molecule file that contains all compounds that fulfilled the specified search criteria.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/MolPredictor.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,58 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="molpredictor" name="MolPredictor" version="1.6">
-    <description>predict molecule activities with QSAR model</description>
-    <command interpreter="bash"><![CDATA[../../MolPredictor
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $mod ) != ''  and str( $mod ) != 'None' :
-   -mod "$mod"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $csv ) != ''  and str( $csv ) != 'None' :
-   -csv "$csv"
-#end if
-#if str( $csv_nr ) != ''  and str( $csv_nr ) != 'None' :
-   -csv_nr "$csv_nr"
-#end if
-#if str( $csv_sep ) != ''  and str( $csv_sep ) != 'None' :
-   -csv_sep "$csv_sep"
-#end if
-#if str( $sdp ) != ''  and str( $sdp ) != 'None' :
-   -sdp
-#end if
-#if str( $csv_cl ) != ''  and str( $csv_cl ) != 'None' :
-   -csv_cl
-#end if
-#if str( $csv_dl ) != ''  and str( $csv_dl ) != 'None' :
-   -csv_dl
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input sd-file" type="data" format="sdf"/>
-        <param name="mod" optional="false" label="file containing QSAR model" type="data" format="mod"/>
-        <param name="csv" optional="true" label="input csv-file w/ additional descriptors" type="data" format="csv"/>
-        <param name="csv_nr" optional="true" label="Optional: no. of response variables in csv-file" type="text" area="true" size="1x5" value=""/>
-        <param name="csv_sep" optional="true" label="Optional: separator symbol in csv-file" type="text" area="true" size="1x5" value=""/>
-        <param name="sdp" optional="true" label="use sd-properties as additional descriptors" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="csv_cl" optional="true" label="csv-file has compound (row) labels" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="csv_dl" optional="true" label="csv-file has descriptor (column) labels" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="rm" optional="true" label="remove input sd-file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="sdf"/>
-    </outputs>
-    <help>This tool predictes the response values of compounds in the given molecule file using the specified QSAR model.
-
-Input of this tool is a molecule file (sdf,mol2,drf) and a model-file as generated by ModelCreator or FeatureSelector.
-Features for all molecules in the input file are generated automatically. However, if you used an additional, externally generated feature-set to generate your QSAR model, make sure to generate features in the same manner (i.e. using the same external tool with the same settings) for the molecule file to be used here and specify the csv-file with the above options.
-
-Output of this tool (as specified by '-o') is a molecule file containing the predicted values as a property tag named 'predicted_activity'.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/PDBCutter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,59 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="pdbcutter" name="PDBCutter" version="1.6">
-    <description>separate ligand and receptor</description>
-    <command interpreter="bash"><![CDATA[../../PDBCutter
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $lig ) != ''  and str( $lig ) != 'None' :
-   -lig "$lig"
-#end if
-#if str( $lig_chain ) != ''  and str( $lig_chain ) != 'None' :
-   -lig_chain "$lig_chain"
-#end if
-#if str( $lig_name ) != ''  and str( $lig_name ) != 'None' :
-   -lig_name "$lig_name"
-#end if
-#if str( $rm_ch ) != ''  and str( $rm_ch ) != 'None' :
-   -rm_ch "$rm_ch"
-#end if
-#if str( $id ) != ''  and str( $id ) != 'None' :
-   -id "$id"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
-#if str( $rm_res ) != ''  and str( $rm_res ) != 'None' :
-   -rm_res "$rm_res"
-#end if
-#if str( $auto ) != ''  and str( $auto ) != 'None' :
-   -auto
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input pdb-file" type="data" format="pdb"/>
-        <param name="lig_chain" optional="false" label="chain-name of ligand" area="true" type="text" size="1x15"/>
-        <param name="lig_name" optional="false" label="ligand name" area="true" type="text" size="1x15"/>
-        <param name="rm_ch" optional="true" label="Optional: protein chains that are to be deleted" area="true" type="text" size="1x15"/>
-        <param name="id" optional="true" label="Optional: PDB ID for download of ligand as sdf from PDB server, if desired" area="true" type="text" size="1x15"/>
-        <param name="p" optional="true" label="Optional: proxy for ligand download, if required" area="true" type="text" size="1x15"/>
-        <param name="rm_res" optional="true" label="Optional: pdb-residues that are to be deleted (e.g. water or ions)" area="true" type="text" size="1x15"/>
-        <param name="auto" optional="true" label="extract largest heterosystem as ligand (ignore specified lig. def.)" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="rec" format="pdb"/>
-        <data name="lig" format="pdb"/>
-    </outputs>
-    <help>This tool splits a given pdb-file into two files containing receptor and reference ligand, respectively.
-
-The name of the reference ligand (exactly as it appears in the pdb-file) and the name of its chain need to be specified by '-lig_name' and '-lig_chain'.
-If desired, the correct topology of the reference ligand can be downloaded by this tool from the Protein Data Bank as an sd-file and stored in the specified ligand output file.
-Optionally, chains (e.g. in case of multimers) or pdb-residues (e.g. water or ions) that you don't need can be deleted from the receptor. In this case, specify their names with '-rm_ch' or '-rm_res'.
-
-Output of this tool is one pdb-file containing the receptor-structure, i.e. the protein w/o reference ligand and w/o undesired chains/residues (if any were specified), and one file containing the reference ligand.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/PDBDownload.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,25 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="pdbdownload" name="PDBDownload" version="1.6">
-    <description>retrieve pdb-file from pdb.org</description>
-    <command interpreter="bash"><![CDATA[../../PDBDownload
-#if str( $id ) != ''  and str( $id ) != 'None' :
-   -id "$id"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="id" optional="false" label="PDB ID for desired structure" area="true" type="text" size="1x15"/>
-        <param name="p" optional="true" label="Optional: proxy" area="true" type="text" size="1x15"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="pdb"/>
-    </outputs>
-    <help>Download a pdb-file from the pdb data bank (http://www.pdb.org/) using the specified ID of the desired protein structure.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/PocketCutter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,33 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="pocketcutter" name="PocketCutter" version="1.6">
-    <description>cut binding pocket surface</description>
-    <command interpreter="bash"><![CDATA[../../PocketCutter
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="true" label="reference ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="input ini file" type="data" format="ini"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf"/>
-    </outputs>
-    <help>This tools selects all atoms from a given protein structure that form part of the binding pocket's SES surface.
-
-The location and size of the binding pocket can be obtained from either a given reference ligand or an ini file that contains a description as generated by the PocketDetector tool, or both.
-
-The output of this tool is a molecule file that contain just the selected surface atoms and can be used e.g. with SurfaceMatcher.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/PocketDetector.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,42 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="pocketdetector" name="PocketDetector" version="1.6">
-    <description>detect binding pocket</description>
-    <command interpreter="bash"><![CDATA[../../PocketDetector
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="false" label="reference ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="input ini file" type="data" format="ini"/>
-        <param name="p" optional="true" label="Optional: penalty value" type="text" area="true" size="1x5" value="5e11"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="ini"/>
-    </outputs>
-    <help>This tool tries to detect the binding pocket in which the reference ligand is located.
-Therefore, probe atoms are placed above the protein surface at positions of relative deep burial. The cluster of probe atoms around the geometric center of the reference ligand is used for the description of the binding pocket.
-
-As input we need:
-    * a file containing a protonated protein in pdb-format. Furthermore, it should contain only relevant (i.e. strongly bound) water molecules as detected by WaterFinder.
-    * a file containing a reference ligand.
-      This reference ligand should be located in the binding pocket.
-      Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-
-Output of this tool is a docking configuration file that contains the description of the detected binding pocket. This file should in following pipeline steps be specified for docking and rescoring.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/Predictor.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,30 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="predictor" name="Predictor" version="1.6">
-    <description>predict activities with QSAR model</description>
-    <command interpreter="bash"><![CDATA[../../Predictor
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $dat ) != ''  and str( $dat ) != 'None' :
-   -dat "$dat"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input mod-file" type="data" format="mod"/>
-        <param name="dat" optional="false" label="data-file containing prediction data set" type="data" format="dat"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="txt"/>
-    </outputs>
-    <help>This tool predictes the response values of compounds in the given data-file using the specified QSAR model.
-
-Input of this tool is a model-file as generated by ModelCreator or FeatureSelector and a data-file generated by InputReader.
-
-Output of this tool (as specified by '-o') is a text file containing the predicted and, if any, the expected response values in one column each.
-If you would prefer to use molecule files (sdf,mol2,drf) for input and output, please use the tool MolPredictor instead of this one.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/PropertyModifier.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,47 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="propertymodifier" name="PropertyModifier" version="1.6">
-    <description>modify molecule property tags</description>
-    <command interpreter="bash"><![CDATA[../../PropertyModifier
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $mode ) != ''  and str( $mode ) != 'None' :
-   -mode "$mode"
-#end if
-#if str( $name ) != ''  and str( $name ) != 'None' :
-   -name "$name"
-#end if
-#if str( $value ) != ''  and str( $value ) != 'None' :
-   -value "$value"
-#end if
-#if str( $new_name ) != ''  and str( $new_name ) != 'None' :
-   -new_name "$new_name"
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="mode" optional="false" label="'delete', 'add' or 'rename' properties" type="select">
-            <option value="add">add</option>
-            <option value="rename">rename</option>
-            <option value="delete">delete</option>
-        </param>
-        <param name="name" optional="false" label="property name ('all' will erase all properties if in delete-mode)" area="true" type="text" size="1x15"/>
-        <param name="value" optional="true" label="Optional: property value (in case of prop. adding only)" area="true" type="text" size="1x15"/>
-        <param name="new_name" optional="true" label="Optional: new property name (in case of renaming only)" area="true" type="text" size="1x15"/>
-        <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>With this tools you can add, rename or delete molecule property tags.
-These tags can for example contain information about scores, binding-free-energy, IDs or names for the resp. molecule.
-The output of this tool is a molecule file in which the desired property tags have been added/renamed/deleted (as chosen).</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/PropertyPlotter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,35 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="propertyplotter" name="PropertyPlotter" version="1.6">
-    <description>plot molecule properties</description>
-    <command interpreter="bash"><![CDATA[../../PropertyPlotter
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $p1 ) != ''  and str( $p1 ) != 'None' :
-   -p1 "$p1"
-#end if
-#if str( $p2 ) != ''  and str( $p2 ) != 'None' :
-   -p2 "$p2"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
--quiet
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="p1" optional="false" label="name of property 1" area="true" type="text" size="1x15"/>
-        <param name="p2" optional="true" label="Optional: name of property 2" area="true" type="text" size="1x15"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="png"/>
-    </outputs>
-    <help>PropertyPlotter can be used to generate distribution- or scatter-plots of data contained in molecule property-tags.
-
-In case you want to create a scatter-plot, specify the name of both property-tags to be used with '-p1' and '-p2'. If you want to generate a distribution plot, just specify '-p1'.
-The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.
-
-The output of this tool is a plot in form of an eps or png-file (as chosen).</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/ProteinCheck.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,34 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="proteincheck" name="ProteinCheck" version="1.6">
-    <description>quality check for proteins structures</description>
-    <command interpreter="bash"><![CDATA[../../ProteinCheck
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $bc ) != ''  and str( $bc ) != 'None' :
-   -bc
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input pdb-file" type="data" format="pdb"/>
-        <param name="bc" optional="true" label="ignore broken chains" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="pdf"/>
-    </outputs>
-    <help>Check a given protein structure for the following errors:
-    * bond-lengths may not be completely senseless (i.e. &lt;0.7 or &gt;2.5 Angstroem)
-    * each chain may only contain one actual molecule, i.e. there may be no unconnected atoms or fragments. This test is skipped if the above box is checked.
-    * each atom must have a valid assigned element
-    * the protein must be protonated (since this is necessary for docking/(re-)scoring).
-    * 3D coordinates must be present (instead of 2D coordinates; also necessary for docking/(re-)scoring)
-    * there may be no senseless temperature factors (&lt;1 or &gt;100)
-    * there may be no sterical clashes between atoms
-
-A protein structure quality report, containing the results of those tests and a secondary structure prediction, a Ramachandran plot and a temperature factor plot will be generated and saved as a pdf-file.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/ProteinProtonator.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,29 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="proteinprotonator" name="ProteinProtonator" version="1.6">
-    <description>protonate protein structures</description>
-    <command interpreter="bash"><![CDATA[../../ProteinProtonator
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ph ) != ''  and str( $ph ) != 'None' :
-   -ph "$ph"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="pdb"/>
-        <param name="ph" optional="true" label="Optional: pH-value for pH-dep. protonation" type="text" area="true" size="1x5" value="7.0"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="pdb" format_source="i"/>
-    </outputs>
-    <help>ProteinProtonator allows you add hydrogens to a protein structure.
-
-Note that all hydrogen atoms already present in the input file will be ignored. If desired, you can specify a specific pH value, for which protonation is to be done; otherwise a neutral pH will be assumed.
-
-Output of this tool is one pdb-file containing the input protein structure with added hydrogens atoms.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/RMSDCalculator.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,31 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="rmsdcalculator" name="RMSDCalculator" version="1.6">
-    <description>calculate RMSD between poses</description>
-    <command interpreter="bash"><![CDATA[../../RMSDCalculator
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $org ) != ''  and str( $org ) != 'None' :
-   -org "$org"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
--quiet
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input molecule file" type="data" format="mol2/sdf/drf"/>
-        <param name="org" optional="false" label="molecule file containing the original ('true') poses" type="data" format="mol2/sdf/drf"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>This tool calculates the RMSD between different conformations of the same molecule.
-
-Therefore this tool can for example be used to evaluate the different between ligands taken from co-crystal structures and their poses generated by a docking.
-Molecules may be sorted differently in the two input files; a topology hashkey will be used to match molecules to each other.
-
-Output of this tool is a molecule file which will for each molecule contain a property-tag 'RMSD' holding the calculated RMSD value.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/ScoreAnalyzer.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,55 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="scoreanalyzer" name="ScoreAnalyzer" version="1.6">
-    <description>generate ROC or enrichment plots</description>
-    <command interpreter="bash"><![CDATA[../../ScoreAnalyzer
-#if str( $mode ) != ''  and str( $mode ) != 'None' :
-   -mode "$mode"
-#end if
-#if str( $title ) != ''  and str( $title ) != 'None' :
-   -title "$title"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $s ) != ''  and str( $s ) != 'None' :
-   -s "$s"
-#end if
-#if str( $e ) != ''  and str( $e ) != 'None' :
-   -e "$e"
-#end if
-#if str( $t ) != ''  and str( $t ) != 'None' :
-   -t "$t"
-#end if
-#if str( $b ) != ''  and str( $b ) != 'None' :
-   -b
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
-        <param name="mode" optional="false" label="'roc', 'top50', 'scatter' or 'enrichment'" type="select">
-            <option value="roc">roc</option>
-            <option value="top50">top50</option>
-            <option value="scatter">scatter</option>
-            <option value="enrichment">enrichment</option>
-        </param>
-        <param name="title" optional="true" label="Optional: plot title" area="true" type="text" size="1x15"/>
-        <param name="s" optional="false" label="score label" area="true" type="text" size="1x15" value="score"/>
-        <param name="e" optional="false" label="binding-free-energy/class label name" area="true" type="text" size="1x15" value="binding_free_energy"/>
-        <param name="t" optional="true" label="Optional: only in case of non-binary act. data: binding-free-energy threshold; compound with values *below* this threshold will be defined as binder" area="true" type="text" size="1x15"/>
-        <param name="b" optional="true" label="binary experimental activity data" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="png"/>
-    </outputs>
-    <help>This tool can be used generate plots that allow to evaluate the quality of docking or (re-)scoring.
-
-The type of plot to be generated must be chosen by either '-roc', '-top50', '-scatter' or '-enrichment'. The name of the property-tag that contains the scores to be evaluated (e.g. obtained by docking) is to be specified by '-s'; the name of the property-tag containing experimental data (e.g. binding-free-energy measurements or binder/non-binder info) by use '-e'. If the experimental reference data is not binary, then a threshold below which compound will be considered binders must be given with '-t'.
-The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.
-
-The output of this tool is a plot in form of an eps or png-file (as chosen).</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/SimilarityAnalyzer.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,35 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="similarityanalyzer" name="SimilarityAnalyzer" version="1.6">
-    <description>analyze similarity between molecule files</description>
-    <command interpreter="bash"><![CDATA[../../SimilarityAnalyzer
-#if str( $i1 ) != ''  and str( $i1 ) != 'None' :
-   -i1 "$i1"
-#end if
-#if str( $i2 ) != ''  and str( $i2 ) != 'None' :
-   -i2 "$i2"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $title ) != ''  and str( $title ) != 'None' :
-   -title "$title"
-#end if
--quiet
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i1" optional="false" label="input molecule file 1" type="data" format="mol2/sdf/drf"/>
-        <param name="i2" optional="false" label="input molecule file 2" type="data" format="mol2/sdf/drf"/>
-        <param name="title" optional="true" label="Optional: plot title" area="true" type="text" size="1x15"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="png"/>
-    </outputs>
-    <help>This tool evaluates the similarity between molecules in two input files and creates a distribution plot to visualize the result.
-
-Therefore, for each molecule a pathway-based, hashed binary fingerprint is generated and compared to the fingerprint of other molecules by use of the Tanimoto similarity measure.
-The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.
-
-The resulting plot (in form of an eps-, png- or pdf-file; as chosen) shows the distribution of similarity values obtained by comparing each molecule in input file 1 against each molecule in input file 2.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/SimpleRescorer.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,53 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="simplerescorer" name="SimpleRescorer" version="1.6">
-    <description>rescore docking results</description>
-    <command interpreter="bash"><![CDATA[../../SimpleRescorer
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $function ) != ''  and str( $function ) != 'None' :
-   -function "$function"
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
-        <param name="i" optional="false" label="compounds to be rescored" type="data" format="mol2/sdf/drf"/>
-        <param name="function" optional="true" label="scoring function: 'MM', 'PLP' or 'PB'" type="select">
-            <option value="MM">MM</option>
-            <option value="PLP">PLP</option>
-            <option value="PB">PB</option>
-        </param>
-        <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>This tool rescores docking output poses.
-A scoring function is used to evaluate the binding-free-energy of each compound. This is similar to the scoring done during docking; details depend on the config-file (if one is specified).
-
-As input we need:
-    * a file containing a protonated protein in pdb-format
-    * a file containing a reference ligand. This reference ligand should be located in the binding pocket. Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-    * a file containing the compounds that are to be rescored. Supported formats are mol2, sdf or drf (DockResultFile, xml-based). Those compound should have been docked into the specified protein.
-
-Output of this tool is a file in the same format as the input ligand file containing all compounds with scores obtained by rescoring in form of a property 're-score'.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/SpatialConstraintDefiner.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,45 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="1.6">
-    <description>define spatial constraint</description>
-    <command interpreter="bash"><![CDATA[../../SpatialConstraintDefiner
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $type ) != ''  and str( $type ) != 'None' :
-   -type "$type"
-#end if
-#if str( $n ) != ''  and str( $n ) != 'None' :
-   -n "$n"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="ini" optional="true" label="input configuration file" type="data" format="ini"/>
-        <param name="i" optional="false" label="input molecule file" type="data" format="mol2/sdf/drf"/>
-        <param name="type" optional="false" label="'fraction' or 'number' of compound atoms" type="select">
-            <option value="fraction">fraction</option>
-            <option value="number">number</option>
-        </param>
-        <param name="n" optional="false" label="desired number/fraction of atoms in spatial area" type="text" area="true" size="1x5" value=""/>
-        <param name="p" optional="true" label="Optional: penalty value" type="text" area="true" size="1x5" value="5e11"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="ini"/>
-    </outputs>
-    <help>This tool allows to define spatial constraints for docking or scoring.
-
-For convenience, we use a molecule file as input and generate a boundary box around the contained compound. This molecule can therefore for example contain the reference ligand (obtained from a co-crystal structure), or a docked compound, or just a set of dummy atoms used to manually define the boundaries of the desired spatial constraint.
-Furthermore, you need to specify how many atoms of the compound to be docked (or scored) should be located inside the spatial area. You can either specify a number of atoms or a fraction of molecule atoms for this.
-
-Output of this tool is a ini-file that contains the desired spatial constraint.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/SurfaceMatcher.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,54 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="surfacematcher" name="SurfaceMatcher" version="1.6">
-    <description>match two protein surfaces onto each other</description>
-    <command interpreter="bash"><![CDATA[../../SurfaceMatcher
-#if str( $s1 ) != ''  and str( $s1 ) != 'None' :
-   -s1 "$s1"
-#end if
-#if str( $p1 ) != ''  and str( $p1 ) != 'None' :
-   -p1 "$p1"
-#end if
-#if str( $s1_full ) != ''  and str( $s1_full ) != 'None' :
-   -s1_full "$s1_full"
-#end if
-#if str( $s2 ) != ''  and str( $s2 ) != 'None' :
-   -s2 "$s2"
-#end if
-#if str( $p2 ) != ''  and str( $p2 ) != 'None' :
-   -p2 "$p2"
-#end if
-#if str( $s2_full ) != ''  and str( $s2_full ) != 'None' :
-   -s2_full "$s2_full"
-#end if
-#if str( $max_id ) != ''  and str( $max_id ) != 'None' :
-   -max_id "$max_id"
-#end if
-#if str( $max_sec_id ) != ''  and str( $max_sec_id ) != 'None' :
-   -max_sec_id "$max_sec_id"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="s1" optional="false" label="protein surface 1, template" type="data" format="mol2/sdf/drf"/>
-        <param name="p1" optional="true" label="pseudo atoms for template pocket" type="data" format="data"/>
-        <param name="s1_full" optional="true" label="full-length template protein" type="data" format="mol2/sdf/drf"/>
-        <param name="s2" optional="false" label="protein surface 2, query" type="data" format="mol2/sdf/drf"/>
-        <param name="p2" optional="false" label="pseudo atoms for query pocket" type="data" format="data"/>
-        <param name="s2_full" optional="true" label="full-length query protein (for sequence ident. check only)" type="data" format="data"/>
-        <param name="max_id" optional="true" label="Optional: maximal allowed sequence identity between full-length proteins (in percent); do nothing if threshold is exceeded" type="text" area="true" size="1x5" value=""/>
-        <param name="max_sec_id" optional="true" label="Optional: maximal allowed secondary structure identity between full-length proteins (in percent); do nothing if threshold is exceeded" type="text" area="true" size="1x5" value=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf"/>
-    </outputs>
-    <help>SurfaceMatcher superposes two protein surfaces onto each other. This allows to examine the similarity of the binding pockets of two proteins of interest or search for pockets that are similar to a given pocket. The latter goal can be achieved by successively applying this tool to the studied pocket and a range of other protein-ligand binding pockets, e.g. all such pockets found in the PDB.
-
-As input we need two files containing the receptor atoms that contribute the SES of the binding pocket of the respective protein, as generated by PocketCutter.
-Furthermore, pocket pseudo-atoms as generated by PocketDetector should be specified. The information contained in these files helps to insure to minimize matching solvent-accessible space of one pocket onto that of the other pocket.
-
-The output of SurfaceMatcher consists of a file containing the matched template surface atoms. Alternatively, the full-length template protein can be passed to this tool, in which case it will be transform and written to the specified output. However, even in this case only the surfaces (and not the full-length protein) will be used to compute the actual superposition and similarity.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/TaGRes-train.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,61 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="tagres-train" name="TaGRes-train" version="1.6">
-    <description>Target-specific Grid-Rescoring, training</description>
-    <command interpreter="bash"><![CDATA[../../TaGRes-train
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $method ) != ''  and str( $method ) != 'None' :
-   -method "$method"
-#end if
-#if str( $function ) != ''  and str( $function ) != 'None' :
-   -function "$function"
-#end if
-#if str( $exp ) != ''  and str( $exp ) != 'None' :
-   -exp "$exp"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
-        <param name="i" optional="false" label="training compound data set" type="data" format="mol2/sdf/drf"/>
-        <param name="method" optional="false" label="rescoring type: 'Rescoring3D' or 'Rescoring4D', or 'Rescoring1D'" type="select">
-            <option value="Rescoring3D">Rescoring3D</option>
-            <option value="Rescoring4D">Rescoring4D</option>
-            <option value="Rescoring1D">Rescoring1D</option>
-        </param>
-        <param name="function" optional="true" label="scoring function: 'MM' or 'PLP'" type="select">
-            <option value="MM">MM</option>
-            <option value="PLP">PLP</option>
-        </param>
-        <param name="exp" optional="false" label="property-tag name containing experimentally determined binding-free-energies" area="true" type="text" size="1x15" value="binding_free_energy"/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mod"/>
-    </outputs>
-    <help>This tool generates a model for Target-specific Grid-Rescoring (TaGRes).
-As input we need:
-
-    * a file containing a protonated protein in pdb-format
-    * a file containing a reference ligand. This reference ligand should be located in the binding pocket. Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-    * a file containing a training data set, i.e. compounds whose binding-free-energy to the specified target is known and annotated in this file. Those compounds should have been docked into the specified protein.
-
-A scoring function is applied and an interaction-grid is thereby generated for each input compound. Together with the known binding-free-energy, those grids are used to automatically search for the best linear or non-linear regression model that can approximate the binding-free-energy. After this model has been generated, you can pass it to the tool TaGRes and rescore (different) compounds with it.
-
-The output of TaGRes-train is a file that contains the generated regression model. However, if no model with suitable prediction quality was found, an error will be shown and no model-file will be written.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/TaGRes.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,71 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="tagres" name="TaGRes" version="1.6">
-    <description>Target-specific Grid-Rescoring</description>
-    <command interpreter="bash"><![CDATA[../../TaGRes
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $mod ) != ''  and str( $mod ) != 'None' :
-   -mod "$mod"
-#end if
-#if str( $tf ) != ''  and str( $tf ) != 'None' :
-   -tf "$tf"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $method ) != ''  and str( $method ) != 'None' :
-   -method "$method"
-#end if
-#if str( $function ) != ''  and str( $function ) != 'None' :
-   -function "$function"
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
-        <param name="i" optional="false" label="compounds to be rescored" type="data" format="mol2/sdf/drf"/>
-        <param name="mod" optional="false" label="model-file generated by TaGRes-train" type="data" format="mod"/>
-        <param name="tf" optional="true" label="Optional: top-scored fraction of compounds not to be rescored" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value=""/>
-        <param name="method" optional="false" label="rescoring type: 'Rescoring3D' or 'Rescoring4D', or 'Rescoring1D'" type="select">
-            <option value="Rescoring3D">Rescoring3D</option>
-            <option value="Rescoring4D">Rescoring4D</option>
-            <option value="Rescoring1D">Rescoring1D</option>
-        </param>
-        <param name="function" optional="true" label="scoring function: 'MM' or 'PLP'" type="select">
-            <option value="MM">MM</option>
-            <option value="PLP">PLP</option>
-        </param>
-        <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i"/>
-    </outputs>
-    <help>This tool rescores docking output poses using Target-specific Grid-Rescoring.
-Please generate a regression model for binding-affinity approximation for your protein target by use of the tool TaGRes-train before using this tool.
-As input TaGRes needs:
-
-    * a file containing a protonated protein in pdb-format
-    * a file containing a reference ligand. This reference ligand should be located in the binding pocket. Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-    * a file containing the compounds that are to be rescored. Supported formats are mol2, sdf or drf (DockResultFile, xml-based). Those compound should have been docked into the specified protein.
-    * a regression model file as generated by TaGRes-train for same protein target than the one specified here.
-
-TaGRes will evaluate each given input pose with a scoring function and apply the specified regression model to the score contributions generated this way, resulting in a re-score value, i.e. a (probably) enhanced approximation of the compound's binding-free-energy.
-
-Output of this tool is a file in the same format as the input ligand file containing all compounds with scores obtained by rescoring in form of a property 're-score'.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/Validator.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,36 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="validator" name="Validator" version="1.6">
-    <description>evaluate quality of a QSAR model</description>
-    <command interpreter="bash"><![CDATA[../../Validator
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $dat ) != ''  and str( $dat ) != 'None' :
-   -dat "$dat"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $type ) != ''  and str( $type ) != 'None' :
-   -type "$type"
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input mod-file" type="data" format="mod"/>
-        <param name="dat" optional="false" label="data-file" type="data" format="dat"/>
-        <param name="type" optional="false" label="feature-selection type" type="select">
-            <option value="cross validation">cross validation</option>
-            <option value="bootstrapping">bootstrapping</option>
-            <option value="response permutation">response permutation</option>
-            <option value="evaluate fit to test data">evaluate fit to test data</option>
-        </param>
-    </inputs>
-    <outputs>
-        <data name="o" format="txt"/>
-    </outputs>
-    <help>Validator evaluates the quality of a QSAR model.
-
-The validation technique to be used for this can selected by '-type'. As input this tools need a model-file as generate by InputReader or FeatureSelector and a data-file generated by InputReader containing the prediction data set. Note that the latter must contain response values so that predictions done by the supplied model can be compared to those values by the validation method.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/VendorFinder.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,49 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="vendorfinder" name="VendorFinder" version="1.6">
-    <description>search vendors for compounds</description>
-    <command interpreter="bash"><![CDATA[../../VendorFinder
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $d ) != ''  and str( $d ) != 'None' :
-   -d "$d"
-#end if
-#if str( $u ) != ''  and str( $u ) != 'None' :
-   -u "$u"
-#end if
-#if str( $h ) != ''  and str( $h ) != 'None' :
-   -h "$h"
-#end if
-#if str( $port ) != ''  and str( $port ) != 'None' :
-   -port "$port"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $opt ) != ''  and str( $opt ) != 'None' :
-   -opt
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input file containing compounds" type="data" format="mol2/sdf/drf"/>
-        <param name="d" optional="false" label="database name" area="true" type="text" size="1x15"/>
-        <param name="u" optional="false" label="database username" area="true" type="text" size="1x15"/>
-        <param name="h" optional="false" label="database host" area="true" type="text" size="1x15"/>
-        <param name="port" optional="true" label="Optional: database port" type="text" area="true" size="1x5" value="3306"/>
-        <param name="p" optional="false" label="database password" area="true" type="text" size="1x15"/>
-        <param name="opt" optional="true" label="optimize purchase, i.e. select cheapest sources and sort by vendor" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="txt"/>
-    </outputs>
-    <help>This tool can be used to fetch information about vendors for each compound in the given input file from a data base.
-
-Of course, vendors can only be found if they have been stored in the database that is to be used here. Use DBImporter with molecules files obtained from the compound vendors of your choice in order to create such a database.
-
-Output of this tool is a text-file containing a list of vendor-name and vendor's compound-ID for each compound in the input file for which vendor-information was found in the database.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/WaterFinder.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,55 +0,0 @@
-
-<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
-<tool id="waterfinder" name="WaterFinder" version="1.6">
-    <description>find strongly bound waters</description>
-    <command interpreter="bash"><![CDATA[../../WaterFinder
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $rl ) != ''  and str( $rl ) != 'None' :
-   -rl "$rl"
-#end if
-#if str( $ini ) != ''  and str( $ini ) != 'None' :
-   -ini "$ini"
-#end if
-#if str( $wat ) != ''  and str( $wat ) != 'None' :
-   -wat "$wat"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ai ) != ''  and str( $ai ) != 'None' :
-   -ai
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
-        <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
-        <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
-        <param name="wat" optional="true" label="input pdb-file containing water molecules (if not part of rec.-file)" type="data" format="pdb"/>
-        <param name="ai" optional="true" label="use ab-initio water search (ignore water in pdb-file), experimental!" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="pdb"/>
-    </outputs>
-    <help>This tool searches for crystal waters that
-    * either interact very strongly with the receptor
-    * or that interact strongly with receptor and reference ligand,
-      thus functioning as a water bridge.
-
-Water molecules in the pdb-structure (i.e. single oxygens) are automatically protonated and rotationally optimized before the search is done.
-
-As input we need:
-    * a file containing a protonated protein in pdb-format.
-      This file should contain water molecules that are to be evaluated by this tool.
-      However, you can also use a separate pdb-file as input for the water molecules (see below).
-    * a file containing a reference ligand.
-      This reference ligand should be located in the binding pocket.
-      Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
-    * optionally a file in pdb-format containing water molecules.
-      If you specify such a file , all water molecules appearing in the
-      protein input-file (if any) will be ignored.
-
-Output of this tool is a pdb-file containing the protein and all detected strongly bound water molecules.</help>
-</tool>
\ No newline at end of file
--- a/CADDSuite-1.6/galaxyconfigs/tools/upload.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,46 +0,0 @@
-<?xml version="1.0"?>
-
-<tool name="Upload File" id="cadds_upload" version="1.1.2">
-  <description>
-    from your computer
-  </description>
-  <action module="galaxy.tools.actions.upload" class="UploadToolAction"/>
-  <command interpreter="python">
-      ../../../data_source/upload.py $GALAXY_ROOT_DIR $GALAXY_DATATYPES_CONF_FILE $paramfile
-    #set $outnum = 0
-    #while $varExists('output%i' % $outnum):
-        #set $output = $getVar('output%i' % $outnum)
-        #set $outnum += 1
-        ${output.dataset.dataset.id}:${output.files_path}:${output}
-    #end while
-  </command>
-  <inputs nginx_upload="true">
-    <param name="file_type" type="select" label="File Format" help="Which format? See help below">
-      <options from_parameter="tool.app.datatypes_registry.upload_file_formats" transform_lines="[ &quot;%s%s%s&quot; % ( line, self.separator, line ) for line in obj ]">
-        <column name="value" index="1"/>
-        <column name="name" index="0"/>
-        <filter type="sort_by" column="0"/>
-        <filter type="add_value" name="Auto-detect" value="auto" index="0"/>
-      </options>
-    </param>
-    <param name="async_datasets" type="hidden" value="None"/>
-    <upload_dataset name="files" title="Specify Files for Dataset" file_type_name="file_type" metadata_ref="files_metadata">
-      <param name="file_data" type="file" size="30" label="File" ajax-upload="true" help="TIP: For NGS and other large files (>~2GB), uploading via HTTP/FTP URL (below) is the most reliable method.">
-        <validator type="expression" message="You will need to reselect the file you specified (%s)." substitute_value_in_message="True">not ( ( isinstance( value, unicode ) or isinstance( value, str ) ) and value != "" )</validator> <!-- use validator to post message to user about needing to reselect the file, since most browsers won't accept the value attribute for file inputs -->
-      </param>
-      <param name="url_paste" type="text" area="true" size="5x35" label="URL/Text" help="Here you may specify a list of URLs (one per line) or paste the contents of a file."/>
-      <param name="ftp_files" type="ftpfile" label="Files uploaded via FTP"/>
-      <!--
-      <param name="space_to_tab" type="select" display="checkboxes" multiple="True" label="Convert spaces to tabs" help="Use this option if you are entering intervals by hand.">
-        <option value="Yes">Yes</option>
-      </param>
-      -->
-    </upload_dataset>
-    <!--<param name="dbkey" type="genomebuild" label="Genome" />-->
-    <conditional name="files_metadata" title="Specify metadata" value_from="self:app.datatypes_registry.get_upload_metadata_params" value_ref="file_type" value_ref_in_group="False" />
-    <!-- <param name="other_dbkey" type="text" label="Or user-defined Genome" /> -->
-  </inputs>
-  <help>
-
-  </help>
-</tool>
--- a/CADDSuite-1.6/install.sh	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,84 +0,0 @@
-#!/bin/bash
-
-QT_DIR=""
-INSTALL_DIR=""
-#OPT="Linux_x86_64"
-
-
-checkDir()
-{
-	echo -n "checking for "$1" ... "
-	if [ -f $QT_DIR/$1 ]; then
-		echo $QT_DIR/$1
-		return 1
-	else
-		echo "not found!"
-		return 0
-	fi
-}
-
-echo
-cat license.txt
-echo
-echo -n "Do you agree to this license?! (y/n) "
-read license_accepted
-echo
-
-if [ "$license_accepted" != "y" ] && [ "$license_accepted" != "yes" ]; then
-	echo "License was not accepted, aborting."
-	exit 1
-fi
-
-echo -n "Please enter *absolute* path to install target-directory: "
-
-read INSTALL_DIR
-if [ ! -d $INSTALL_DIR ]; then
-	mkdir $INSTALL_DIR
-fi
-
-if [ ! -d $INSTALL_DIR ]; then
-	echo
-	echo "[Error:] The desired install-directory does not exist and could also not be created!"
-	echo "Perhaps there was a typo or you do not have permission to create this folder."
-	echo "Aborting install."
-	echo
-	exit 1
-fi
-
-# if [ -f /usr/lib/libQtCore.so.4 ] && [ -f  /usr/lib/libQtGui.so.4 ]; then
-# 	QT_DIR=/usr/lib
-# else
-# 	echo "Please enter absolute path to the directory containing"
-# 	echo -n "your Qt4 libraries (version>=4.3.5): "
-# 	read QT_DIR
-# fi
-
-# checkDir libQtCore.so.4; ok=$?;
-# checkDir libQtGui.so.4;  if [ $ok = 1 ]; then let ok $?; fi
-# #checkDir libQtOpenGL.so; if [ $ok = 1 ]; then ok=$?; fi
-#
-# if [ $ok != 1 ]; then
-# 	echo "Aborting installation due to missing Qt4!"
-# 	exit 1
-# fi
-
-cd bin
-programs=`ls *.bin`
-cd ..
-for i in $programs; do
-	chmod +x ${i:0:${#i}-4}
-done
-
-
-mv * $INSTALL_DIR/
-
-if [ -f $INSTALL_DIR/CADDSuite-description.txt ]; then
-	echo
-	echo
-	cat $INSTALL_DIR/CADDSuite-description.txt
-fi
-
-echo
-echo "Installation finished."
-echo "You can find all installed programs in $INSTALL_DIR."
-echo
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--- a/CADDSuite-1.6/license.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,13 +0,0 @@
--------------------------------------------------------------------------------
-   CADDSuite - A flexible and open framework and workflow system
-               for computer-aided drug design
--------------------------------------------------------------------------------
-
-Copyright (C) 2012  Marcel Schumann
-
-CADDSuite is free software.
-
-CADDSuite is distributed in the hope that it will be useful, but
-WITHOUT ANY WARRANTY; without even the implied warranty of
-MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
-
--- a/CADDSuite-1.6/setPathes.sh	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,12 +0,0 @@
-#!/bin/bash
-export LD_LIBRARY_PATH="$BASE_DIR"/lib
-export DYLD_LIBRARY_PATH="$BASE_DIR"/lib:/System/Library/Frameworks/Accelerate.framework/Versions/Current/
-export BALL_DATA_PATH="$BASE_DIR"/data
-export BABEL_DATADIR="$BASE_DIR"/data/OpenBabel/
-export BABEL_LIBDIR="$BASE_DIR"/lib/openbabel/
-export QT_PLUGIN_PATH="$BASE_DIR"/lib/plugins/
-export PATH="$BASE_DIR"/bin:$PATH
-export GDFONTPATH="$BASE_DIR"/data/gnuplot
-export GNUPLOT_DEFAULT_GDFONT=FreeSans
-export GNUPLOT_PS_DIR="$BASE_DIR"/data/gnuplot
-
--- a/CADDSuite-1.6/suite_config.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,144 +0,0 @@
-<suite id="CADDSuite_toolsuite" name="CADDSuite" version="1.6">
-
-<description>
-CADDSuite: A flexible and open framework for Computer-Aided Drug Design
-</description>
-<tool id="cadds_upload" name="Upload File" version="1.1.2">
-    <description>from your computer</description>
-</tool>
-
-<tool id="antitargetrescorer" name="AntitargetRescorer" version="1.6">
-    <description>rescore w/ anti-target dock-results</description>
-</tool>
-<tool id="automodel" name="AutoModel" version="1.6">
-    <description>automatically find best QSAR model</description>
-</tool>
-<tool id="bindingdbcleaner" name="BindingDBCleaner" version="1.6">
-    <description>fix bindingdb.org downloads</description>
-</tool>
-<tool id="combilibgenerator" name="CombiLibGenerator" version="1.6">
-    <description>generate combinatorial lib</description>
-</tool>
-<tool id="constraintsfinder" name="ConstraintsFinder" version="1.6">
-    <description>find strongly interacting residues</description>
-</tool>
-<tool id="converter" name="Converter" version="1.6">
-    <description>interconvert molecular file-formats</description>
-</tool>
-<tool id="dbexporter" name="DBExporter" version="1.6 (ob)">
-    <description>export molecules from data base</description>
-</tool>
-<tool id="dbimporter" name="DBImporter" version="1.6 (ob)">
-    <description>import molecules into data base</description>
-</tool>
-<tool id="dockresultmerger" name="DockResultMerger" version="1.6">
-    <description>merge docking output files</description>
-</tool>
-<tool id="evensplit" name="EvenSplit" version="1.6">
-    <description>generate splits w/ equal property range</description>
-</tool>
-<tool id="featureselector" name="FeatureSelector" version="1.6">
-    <description>run feature-selection on a QSAR model</description>
-</tool>
-<tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="1.6">
-    <description>generate galaxy tool-config files</description>
-</tool>
-<tool id="gridbuilder" name="GridBuilder" version="1.6">
-    <description>create score-grids for docking</description>
-</tool>
-<tool id="imeedydock" name="IMGDock" version="1.6">
-    <description>Iterative Multi-Greedy Docking</description>
-</tool>
-<tool id="inputpartitioner" name="InputPartitioner" version="1.6">
-    <description>split QSAR data set</description>
-</tool>
-<tool id="inputreader" name="InputReader" version="1.6">
-    <description>generate QSAR data set</description>
-</tool>
-<tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="1.6">
-    <description>define interaction constraint</description>
-</tool>
-<tool id="ligcheck" name="LigCheck" version="1.6">
-    <description>check molecules for errors</description>
-</tool>
-<tool id="ligand3dgenerator" name="Ligand3DGenerator" version="1.6">
-    <description>generate 3D coordinates for small molecules</description>
-</tool>
-<tool id="ligandfilesplitter" name="LigandFileSplitter" version="1.6">
-    <description>split molecule files</description>
-</tool>
-<tool id="modelcreator" name="ModelCreator" version="1.1">
-    <description>create a QSAR model</description>
-</tool>
-<tool id="molcombine" name="MolCombine" version="1.6">
-    <description>combine molecular files</description>
-</tool>
-<tool id="moldepict" name="MolDepict" version="1.6">
-    <description>create structure diagrams</description>
-</tool>
-<tool id="molfilter" name="MolFilter" version="1.6">
-    <description>filter molecule files</description>
-</tool>
-<tool id="molpredictor" name="MolPredictor" version="1.6">
-    <description>predict molecule activities with QSAR model</description>
-</tool>
-<tool id="pdbcutter" name="PDBCutter" version="1.6">
-    <description>separate ligand and receptor</description>
-</tool>
-<tool id="pdbdownload" name="PDBDownload" version="1.6">
-    <description>retrieve pdb-file from pdb.org</description>
-</tool>
-<tool id="pocketcutter" name="PocketCutter" version="1.6">
-    <description>cut binding pocket surface</description>
-</tool>
-<tool id="pocketdetector" name="PocketDetector" version="1.6">
-    <description>detect binding pocket</description>
-</tool>
-<tool id="predictor" name="Predictor" version="1.6">
-    <description>predict activities with QSAR model</description>
-</tool>
-<tool id="propertymodifier" name="PropertyModifier" version="1.6">
-    <description>modify molecule property tags</description>
-</tool>
-<tool id="propertyplotter" name="PropertyPlotter" version="1.6">
-    <description>plot molecule properties</description>
-</tool>
-<tool id="proteincheck" name="ProteinCheck" version="1.6">
-    <description>quality check for proteins structures</description>
-</tool>
-<tool id="proteinprotonator" name="ProteinProtonator" version="1.6">
-    <description>protonate protein structures</description>
-</tool>
-<tool id="rmsdcalculator" name="RMSDCalculator" version="1.6">
-    <description>calculate RMSD between poses</description>
-</tool>
-<tool id="scoreanalyzer" name="ScoreAnalyzer" version="1.6">
-    <description>generate ROC or enrichment plots</description>
-</tool>
-<tool id="similarityanalyzer" name="SimilarityAnalyzer" version="1.6">
-    <description>analyze similarity between molecule files</description>
-</tool>
-<tool id="simplerescorer" name="SimpleRescorer" version="1.6">
-    <description>rescore docking results</description>
-</tool>
-<tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="1.6">
-    <description>define spatial constraint</description>
-</tool>
-<tool id="surfacematcher" name="SurfaceMatcher" version="1.6">
-    <description>match two protein surfaces onto each other</description>
-</tool>
-<tool id="tagres-train" name="TaGRes-train" version="1.6">
-    <description>Target-specific Grid-Rescoring, training</description>
-</tool>
-<tool id="tagres" name="TaGRes" version="1.6">
-    <description>Target-specific Grid-Rescoring</description>
-</tool>
-<tool id="validator" name="Validator" version="1.6">
-    <description>evaluate quality of a QSAR model</description>
-</tool>
-<tool id="vendorfinder" name="VendorFinder" version="1.6">
-    <description>search vendors for compounds</description>
-</tool>
-<tool id="waterfinder" name="WaterFinder" version="1.6">
-    <description>find strongly bound waters</description>
-</tool></suite>