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 @@
-# CMAKE generated file: DO NOT EDIT!
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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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- 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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