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Viewing changes to src/org/openscience/cdk/modeling/forcefield/data/mmff94.prm

Committer: Bazaar Package Importer
Author(s): Paul Cager
Date: 2008-04-09 21:17:53 UTC
Revision ID: james.westby@ubuntu.com-20080409211753-46lmjw5z8mx5pd8d

Tags: upstream-1.0.2

Import upstream version 1.0.2

files added:

README

build.props

build.xml

changelog.txt

doc/javadoc

doc/lgpl.license

doc/refs

doc/refs/cheminf.bibx

javadoc.xml

src/META-INF

src/META-INF/applet-core.files

src/META-INF/applet-editor-opts.files

src/META-INF/applet-editor.files

src/META-INF/applet-viewer-opts.files

src/META-INF/applications.cdkdepends

src/META-INF/applications.datafiles

src/META-INF/applications.libdepends

src/META-INF/builder3d.cdkdepends

src/META-INF/builder3d.datafiles

src/META-INF/builder3d.libdepends

src/META-INF/builder3dtools.cdkdepends

src/META-INF/builder3dtools.libdepends

src/META-INF/charges.cdkdepends

src/META-INF/charges.libdepends

src/META-INF/control.cdkdepends

src/META-INF/control.libdepends

src/META-INF/core.cdkdepends

src/META-INF/core.datafiles

src/META-INF/core.libdepends

src/META-INF/data.cdkdepends

src/META-INF/data.libdepends

src/META-INF/datadebug.cdkdepends

src/META-INF/datadebug.libdepends

src/META-INF/experimental.cdkdepends

src/META-INF/experimental.libdepends

src/META-INF/extra.cdkdepends

src/META-INF/extra.datafiles

src/META-INF/extra.extrafiles

src/META-INF/extra.libdepends

src/META-INF/forcefield.cdkdepends

src/META-INF/forcefield.datafiles

src/META-INF/forcefield.libdepends

src/META-INF/inchi.cdkdepends

src/META-INF/inchi.libdepends

src/META-INF/interfaces.libdepends

src/META-INF/io-jmol.cdkdepends

src/META-INF/io-jmol.libdepends

src/META-INF/io.buildfiles

src/META-INF/io.cdkdepends

src/META-INF/io.datafiles

src/META-INF/io.libdepends

src/META-INF/jchempaint.applet.cdkdepends

src/META-INF/jchempaint.applet.datafiles

src/META-INF/jchempaint.applet.libdepends

src/META-INF/jchempaint.application.cdkdepends

src/META-INF/jchempaint.application.datafiles

src/META-INF/jchempaint.application.libdepends

src/META-INF/jchempaint.cdkdepends

src/META-INF/jchempaint.datafiles

src/META-INF/jchempaint.libdepends

src/META-INF/libio-cml.buildfiles

src/META-INF/libio-cml.cdkdepends

src/META-INF/libio-cml.datafiles

src/META-INF/libio-cml.libdepends

src/META-INF/libio-openbabel.cdkdepends

src/META-INF/libiomd.cdkdepends

src/META-INF/libiomd.libdepends

src/META-INF/nonotify.cdkdepends

src/META-INF/nonotify.libdepends

src/META-INF/pdb-cml.cdkdepends

src/META-INF/pdb-cml.libdepends

src/META-INF/pdb.cdkdepends

src/META-INF/pdb.extrafiles

src/META-INF/pdb.libdepends

src/META-INF/qsar-cml.cdkdepends

src/META-INF/qsar-cml.libdepends

src/META-INF/qsar-pdb.cdkdepends

src/META-INF/qsar-pdb.libdepends

src/META-INF/qsar.buildfiles

src/META-INF/qsar.cdkdepends

src/META-INF/qsar.datafiles

src/META-INF/qsar.libdepends

src/META-INF/reaction.cdkdepends

src/META-INF/reaction.datafiles

src/META-INF/reaction.libdepends

src/META-INF/render.cdkdepends

src/META-INF/render.libdepends

src/META-INF/sdg.cdkdepends

src/META-INF/sdg.libdepends

src/META-INF/smiles.cdkdepends

src/META-INF/smiles.libdepends

src/META-INF/standard.cdkdepends

src/META-INF/standard.libdepends

src/META-INF/structgen.cdkdepends

src/META-INF/structgen.libdepends

src/META-INF/svg.cdkdepends

src/META-INF/svg.libdepends

src/META-INF/test-builder3d.cdkdepends

src/META-INF/test-builder3d.devellibdepends

src/META-INF/test-builder3d.extrafiles

src/META-INF/test-builder3d.libdepends

src/META-INF/test-core.cdkdepends

src/META-INF/test-core.devellibdepends

src/META-INF/test-core.libdepends

src/META-INF/test-data.cdkdepends

src/META-INF/test-data.devellibdepends

src/META-INF/test-data.libdepends

src/META-INF/test-datadebug.cdkdepends

src/META-INF/test-datadebug.devellibdepends

src/META-INF/test-datadebug.libdepends

src/META-INF/test-experimental.cdkdepends

src/META-INF/test-experimental.devellibdepends

src/META-INF/test-experimental.extrafiles

src/META-INF/test-experimental.libdepends

src/META-INF/test-extra.cdkdepends

src/META-INF/test-extra.devellibdepends

src/META-INF/test-extra.extrafiles

src/META-INF/test-extra.libdepends

src/META-INF/test-forcefield.cdkdepends

src/META-INF/test-forcefield.devellibdepends

src/META-INF/test-forcefield.extrafiles

src/META-INF/test-forcefield.libdepends

src/META-INF/test-inchi.cdkdepends

src/META-INF/test-inchi.devellibdepends

src/META-INF/test-inchi.libdepends

src/META-INF/test-io.cdkdepends

src/META-INF/test-io.devellibdepends

src/META-INF/test-io.extrafiles

src/META-INF/test-io.libdepends

src/META-INF/test-libiomd.cdkdepends

src/META-INF/test-libiomd.devellibdepends

src/META-INF/test-libiomd.libdepends

src/META-INF/test-nonotify.cdkdepends

src/META-INF/test-nonotify.devellibdepends

src/META-INF/test-nonotify.libdepends

src/META-INF/test-osjvmts.cdkdepends

src/META-INF/test-osjvmts.devellibdepends

src/META-INF/test-osjvmts.libdepends

src/META-INF/test-pdb.cdkdepends

src/META-INF/test-pdb.devellibdepends

src/META-INF/test-pdb.extrafiles

src/META-INF/test-pdb.libdepends

src/META-INF/test-qsar.cdkdepends

src/META-INF/test-qsar.devellibdepends

src/META-INF/test-qsar.extrafiles

src/META-INF/test-qsar.libdepends

src/META-INF/test-qsarAtomic.cdkdepends

src/META-INF/test-qsarAtomic.devellibdepends

src/META-INF/test-qsarAtomic.extrafiles

src/META-INF/test-qsarAtomic.libdepends

src/META-INF/test-qsarBond.cdkdepends

src/META-INF/test-qsarBond.devellibdepends

src/META-INF/test-qsarBond.extrafiles

src/META-INF/test-qsarBond.libdepends

src/META-INF/test-qsarMolecular.cdkdepends

src/META-INF/test-qsarMolecular.devellibdepends

src/META-INF/test-qsarMolecular.extrafiles

src/META-INF/test-qsarMolecular.libdepends

src/META-INF/test-reaction.cdkdepends

src/META-INF/test-reaction.devellibdepends

src/META-INF/test-reaction.extrafiles

src/META-INF/test-reaction.libdepends

src/META-INF/test-smiles.cdkdepends

src/META-INF/test-smiles.devellibdepends

src/META-INF/test-smiles.extrafiles

src/META-INF/test-smiles.libdepends

src/META-INF/test-standard.cdkdepends

src/META-INF/test-standard.devellibdepends

src/META-INF/test-standard.extrafiles

src/META-INF/test-standard.libdepends

src/META-INF/test-structgen.cdkdepends

src/META-INF/test-structgen.devellibdepends

src/META-INF/test-structgen.libdepends

src/META-INF/test-valencycheck.cdkdepends

src/META-INF/test-valencycheck.devellibdepends

src/META-INF/test-valencycheck.extrafiles

src/META-INF/test-valencycheck.libdepends

src/META-INF/test.devellibdepends

src/META-INF/test.libdepends

src/META-INF/valencycheck.cdkdepends

src/META-INF/valencycheck.libdepends

src/cdk-apps.manifest

src/net

src/net/sf

src/net/sf/cdk

src/net/sf/cdk/tools

src/net/sf/cdk/tools/MakeJavafilesFiles.java

src/net/sf/cdk/tools/MakeRequiresfilesFiles.java

src/net/sf/cdk/tools/bibtex

src/net/sf/cdk/tools/bibtex/BibTeXMLEntry.java

src/net/sf/cdk/tools/bibtex/BibTeXMLFile.java

src/net/sf/cdk/tools/doclets

src/net/sf/cdk/tools/doclets/CDKBugTaglet.java

src/net/sf/cdk/tools/doclets/CDKCiteTaglet.java

src/net/sf/cdk/tools/doclets/CDKDictRefTaglet.java

src/net/sf/cdk/tools/doclets/CDKModuleTaglet.java

src/org

src/org/openscience

src/org/openscience/cdk

src/org/openscience/cdk/AminoAcid.java

src/org/openscience/cdk/Association.java

src/org/openscience/cdk/Atom.java

src/org/openscience/cdk/AtomContainer.java

src/org/openscience/cdk/AtomContainerSet.java

src/org/openscience/cdk/AtomParity.java

src/org/openscience/cdk/AtomType.java

src/org/openscience/cdk/BioPolymer.java

src/org/openscience/cdk/Bond.java

src/org/openscience/cdk/CDKConstants.java

src/org/openscience/cdk/ChemFile.java

src/org/openscience/cdk/ChemModel.java

src/org/openscience/cdk/ChemObject.java

src/org/openscience/cdk/ChemSequence.java

src/org/openscience/cdk/Crystal.java

src/org/openscience/cdk/DefaultChemObjectBuilder.java

src/org/openscience/cdk/ElectronContainer.java

src/org/openscience/cdk/Element.java

src/org/openscience/cdk/EnzymeResidueLocator.java

src/org/openscience/cdk/Fragment.java

src/org/openscience/cdk/FragmentAtom.java

src/org/openscience/cdk/IImplementationSpecification.java

src/org/openscience/cdk/Isotope.java

src/org/openscience/cdk/LonePair.java

src/org/openscience/cdk/Mapping.java

src/org/openscience/cdk/Molecule.java

src/org/openscience/cdk/MoleculeSet.java

src/org/openscience/cdk/Monomer.java

src/org/openscience/cdk/PeriodicTableElement.java

src/org/openscience/cdk/PhysicalConstants.java

src/org/openscience/cdk/Polymer.java

src/org/openscience/cdk/PseudoAtom.java

src/org/openscience/cdk/Reaction.java

src/org/openscience/cdk/ReactionSet.java

src/org/openscience/cdk/Ring.java

src/org/openscience/cdk/RingSet.java

src/org/openscience/cdk/SingleElectron.java

src/org/openscience/cdk/Strand.java

src/org/openscience/cdk/Vibration.java

src/org/openscience/cdk/applications

src/org/openscience/cdk/applications/APIVersionTester.java

src/org/openscience/cdk/applications/DescriptorCalculator.java

src/org/openscience/cdk/applications/DistLargeInfo.java

src/org/openscience/cdk/applications/File2Text.java

src/org/openscience/cdk/applications/FileConvertor.java

src/org/openscience/cdk/applications/FileFormatGuesser.java

src/org/openscience/cdk/applications/FingerPrinter.java

src/org/openscience/cdk/applications/SDFSubstructureFinder.java

src/org/openscience/cdk/applications/TanimotoCoefficient.java

src/org/openscience/cdk/applications/Validator.java

src/org/openscience/cdk/applications/demo

src/org/openscience/cdk/applications/demo/EventCMLDemo.java

src/org/openscience/cdk/applications/demo/SmilesViewerforDeterministicGenerator.java

src/org/openscience/cdk/applications/jchempaint

src/org/openscience/cdk/applications/jchempaint/DevelStatusBar.java

src/org/openscience/cdk/applications/jchempaint/DrawingPanel.java

src/org/openscience/cdk/applications/jchempaint/InsertTextPanel.java

src/org/openscience/cdk/applications/jchempaint/JCPConstants.java

src/org/openscience/cdk/applications/jchempaint/JCPLocalizationHandler.java

src/org/openscience/cdk/applications/jchempaint/JCPPropertyHandler.java

src/org/openscience/cdk/applications/jchempaint/JChemPaintEditorPanel.java

src/org/openscience/cdk/applications/jchempaint/JChemPaintMenuBar.java

src/org/openscience/cdk/applications/jchempaint/JChemPaintModel.java

src/org/openscience/cdk/applications/jchempaint/JChemPaintPanel.java

src/org/openscience/cdk/applications/jchempaint/JChemPaintPopupMenu.java

src/org/openscience/cdk/applications/jchempaint/JChemPaintViewerOnlyPanel.java

src/org/openscience/cdk/applications/jchempaint/StatusBar.java

src/org/openscience/cdk/applications/jchempaint/StringHelper.java

src/org/openscience/cdk/applications/jchempaint/ToolBarMaker.java

src/org/openscience/cdk/applications/jchempaint/UndoStack.java

src/org/openscience/cdk/applications/jchempaint/action

src/org/openscience/cdk/applications/jchempaint/action/AboutAction.java

src/org/openscience/cdk/applications/jchempaint/action/AddHydrogenAction.java

src/org/openscience/cdk/applications/jchempaint/action/AdjustBondOrdersAction.java

src/org/openscience/cdk/applications/jchempaint/action/ChangeAtomSymbolAction.java

src/org/openscience/cdk/applications/jchempaint/action/ChangeIsotopeAction.java

src/org/openscience/cdk/applications/jchempaint/action/ChemAction.java

src/org/openscience/cdk/applications/jchempaint/action/CleanupAction.java

src/org/openscience/cdk/applications/jchempaint/action/CloseAction.java

src/org/openscience/cdk/applications/jchempaint/action/ConvertToAction.java

src/org/openscience/cdk/applications/jchempaint/action/ConvertToPseudoAtomAction.java

src/org/openscience/cdk/applications/jchempaint/action/ConvertToRadicalAction.java

src/org/openscience/cdk/applications/jchempaint/action/CopyPasteAction.java

src/org/openscience/cdk/applications/jchempaint/action/CreateInChIAction.java

src/org/openscience/cdk/applications/jchempaint/action/CreateReactionAction.java

src/org/openscience/cdk/applications/jchempaint/action/CreateSmilesAction.java

src/org/openscience/cdk/applications/jchempaint/action/DictionaryAction.java

src/org/openscience/cdk/applications/jchempaint/action/EditAction.java

src/org/openscience/cdk/applications/jchempaint/action/EditAtomContainerPropsAction.java

src/org/openscience/cdk/applications/jchempaint/action/EditChemObjectPropsAction.java

src/org/openscience/cdk/applications/jchempaint/action/EditDictRefsAction.java

src/org/openscience/cdk/applications/jchempaint/action/ElementAction.java

src/org/openscience/cdk/applications/jchempaint/action/ExitAction.java

src/org/openscience/cdk/applications/jchempaint/action/ExportAction.java

src/org/openscience/cdk/applications/jchempaint/action/ExportCompChemAction.java

src/org/openscience/cdk/applications/jchempaint/action/FlipAction.java

src/org/openscience/cdk/applications/jchempaint/action/HelpAction.java

src/org/openscience/cdk/applications/jchempaint/action/InsertSmilesAction.java

src/org/openscience/cdk/applications/jchempaint/action/InsertStructureAction.java

src/org/openscience/cdk/applications/jchempaint/action/JCPAction.java

src/org/openscience/cdk/applications/jchempaint/action/LicenseAction.java

src/org/openscience/cdk/applications/jchempaint/action/MenuBarAction.java

src/org/openscience/cdk/applications/jchempaint/action/ModelPropsAction.java

src/org/openscience/cdk/applications/jchempaint/action/ModifyDisplaySettingsAction.java

src/org/openscience/cdk/applications/jchempaint/action/ModifyGeneralSettingsAction.java

src/org/openscience/cdk/applications/jchempaint/action/NewAction.java

src/org/openscience/cdk/applications/jchempaint/action/OpenAction.java

src/org/openscience/cdk/applications/jchempaint/action/PerceiveAtomTypesAction.java

src/org/openscience/cdk/applications/jchempaint/action/PreferencesAction.java

src/org/openscience/cdk/applications/jchempaint/action/PrintAction.java

src/org/openscience/cdk/applications/jchempaint/action/RedoAction.java

src/org/openscience/cdk/applications/jchempaint/action/SaveAction.java

src/org/openscience/cdk/applications/jchempaint/action/SaveAsAction.java

src/org/openscience/cdk/applications/jchempaint/action/SetColorSchemeAction.java

src/org/openscience/cdk/applications/jchempaint/action/ShowChemObjectDumpAction.java

src/org/openscience/cdk/applications/jchempaint/action/ShowChemObjectProperty.java

src/org/openscience/cdk/applications/jchempaint/action/ShowDictionariesAction.java

src/org/openscience/cdk/applications/jchempaint/action/StatusBarAction.java

src/org/openscience/cdk/applications/jchempaint/action/ToolBarAction.java

src/org/openscience/cdk/applications/jchempaint/action/UndoAction.java

src/org/openscience/cdk/applications/jchempaint/action/ValidateAction.java

src/org/openscience/cdk/applications/jchempaint/action/WebLinkAction.java

src/org/openscience/cdk/applications/jchempaint/action/ZoomAction.java

src/org/openscience/cdk/applications/jchempaint/applet

src/org/openscience/cdk/applications/jchempaint/applet/AppletCanvas.java

src/org/openscience/cdk/applications/jchempaint/applet/JChemPaintAbstractApplet.java

src/org/openscience/cdk/applications/jchempaint/applet/JChemPaintEditorApplet.java

src/org/openscience/cdk/applications/jchempaint/applet/JChemPaintViewerOnlyApplet.java

src/org/openscience/cdk/applications/jchempaint/application

src/org/openscience/cdk/applications/jchempaint/application/JChemPaint.java

src/org/openscience/cdk/applications/jchempaint/dialogs

src/org/openscience/cdk/applications/jchempaint/dialogs/AboutDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/ChemObjectPropertyDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/CreateCoordinatesForFileDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/DictionaryDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/EditDictRefs.java

src/org/openscience/cdk/applications/jchempaint/dialogs/GeneralFieldEditor.java

src/org/openscience/cdk/applications/jchempaint/dialogs/GeneralSettingsEditor.java

src/org/openscience/cdk/applications/jchempaint/dialogs/HelpDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/InfoDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/JChemPaintModelPropsEditor.java

src/org/openscience/cdk/applications/jchempaint/dialogs/LicenseDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/ModifyGeneralSettingsDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/ModifyRenderOptionsDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/PTDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/TextViewDialog.java

src/org/openscience/cdk/applications/jchempaint/dialogs/ValidateFrame.java

src/org/openscience/cdk/applications/jchempaint/dialogs/WebDialog.java

src/org/openscience/cdk/applications/jchempaint/dnd

src/org/openscience/cdk/applications/jchempaint/dnd/JCPTransferHandler.java

src/org/openscience/cdk/applications/jchempaint/io

src/org/openscience/cdk/applications/jchempaint/io/IJCPFileFilter.java

src/org/openscience/cdk/applications/jchempaint/io/JCPCompChemInputSaveFileFilter.java

src/org/openscience/cdk/applications/jchempaint/io/JCPExportFileFilter.java

src/org/openscience/cdk/applications/jchempaint/io/JCPFileFilter.java

src/org/openscience/cdk/applications/jchempaint/io/JCPFileView.java

src/org/openscience/cdk/applications/jchempaint/io/JCPSaveFileFilter.java

src/org/openscience/cdk/applications/plugin

src/org/openscience/cdk/applications/plugin/CDKPluginManager.java

src/org/openscience/cdk/applications/plugin/ICDKEditBus.java

src/org/openscience/cdk/applications/plugin/ICDKPlugin.java

src/org/openscience/cdk/applications/plugin/PluginClassLoader.java

src/org/openscience/cdk/applications/swing

src/org/openscience/cdk/applications/swing/AtomicTable.java

src/org/openscience/cdk/applications/swing/ChemObjectPropertyEditorTableModel.java

src/org/openscience/cdk/applications/swing/ChemObjectTree.java

src/org/openscience/cdk/applications/swing/ChemObjectTreeNode.java

src/org/openscience/cdk/applications/swing/DictRefEditorTableModel.java

src/org/openscience/cdk/applications/swing/FieldTablePanel.java

src/org/openscience/cdk/applications/swing/GraphRenderer.java

src/org/openscience/cdk/applications/swing/JExternalFrame.java

src/org/openscience/cdk/applications/swing/ListeningTableModel.java

src/org/openscience/cdk/applications/swing/MoleculeListPanel.java

src/org/openscience/cdk/applications/swing/MoleculeListViewer.java

src/org/openscience/cdk/applications/swing/MoleculeViewer2D.java

src/org/openscience/cdk/applications/swing/MoleculeViewer2DPanel.java

src/org/openscience/cdk/applications/swing/MoleculesTable.java

src/org/openscience/cdk/applications/swing/PeriodicTablePanel.java

src/org/openscience/cdk/applications/swing/SortedTableModel.java

src/org/openscience/cdk/applications/swing/editor

src/org/openscience/cdk/applications/swing/editor/AtomContainerEditor.java

src/org/openscience/cdk/applications/swing/editor/AtomEditor.java

src/org/openscience/cdk/applications/swing/editor/BondEditor.java

src/org/openscience/cdk/applications/swing/editor/ChemObjectEditor.java

src/org/openscience/cdk/applications/swing/editor/Controller2DModelEditor.java

src/org/openscience/cdk/applications/swing/editor/PseudoAtomEditor.java

src/org/openscience/cdk/applications/swing/editor/ReactionEditor.java

src/org/openscience/cdk/applications/swing/editor/Renderer2DModelEditor.java

src/org/openscience/cdk/applications/undoredo

src/org/openscience/cdk/applications/undoredo/AddAtomsAndBondsEdit.java

src/org/openscience/cdk/applications/undoredo/AddFuncGroupEdit.java

src/org/openscience/cdk/applications/undoredo/AddHydrogenEdit.java

src/org/openscience/cdk/applications/undoredo/AdjustBondOrdersEdit.java

src/org/openscience/cdk/applications/undoredo/BondChangeEdit.java

src/org/openscience/cdk/applications/undoredo/ChangeAtomSymbolEdit.java

src/org/openscience/cdk/applications/undoredo/ChangeChargeEdit.java

src/org/openscience/cdk/applications/undoredo/ChangeCoordsEdit.java

src/org/openscience/cdk/applications/undoredo/ChangeIsotopeEdit.java

src/org/openscience/cdk/applications/undoredo/CleanUpEdit.java

src/org/openscience/cdk/applications/undoredo/ClearAllEdit.java

src/org/openscience/cdk/applications/undoredo/ConvertToPseudoAtomEdit.java

src/org/openscience/cdk/applications/undoredo/ConvertToRadicalEdit.java

src/org/openscience/cdk/applications/undoredo/FlipEdit.java

src/org/openscience/cdk/applications/undoredo/IUndoRedoHandler.java

src/org/openscience/cdk/applications/undoredo/JCPUndoRedoHandler.java

src/org/openscience/cdk/applications/undoredo/MergeMoleculesEdit.java

src/org/openscience/cdk/applications/undoredo/MoveAtomEdit.java

src/org/openscience/cdk/applications/undoredo/RemoveAtomsAndBondsEdit.java

src/org/openscience/cdk/applications/undoredo/UndoAdapter.java

src/org/openscience/cdk/aromaticity

src/org/openscience/cdk/aromaticity/AromaticityCalculator.java

src/org/openscience/cdk/aromaticity/HueckelAromaticityDetector.java

src/org/openscience/cdk/atomtype

src/org/openscience/cdk/atomtype/EStateAtomTypeMatcher.java

src/org/openscience/cdk/atomtype/HybridizationMatcher.java

src/org/openscience/cdk/atomtype/HybridizationStateATMatcher.java

src/org/openscience/cdk/atomtype/IAtomTypeGuesser.java

src/org/openscience/cdk/atomtype/IAtomTypeMatcher.java

src/org/openscience/cdk/atomtype/MM2AtomTypeMatcher.java

src/org/openscience/cdk/atomtype/MMFF94AtomTypeMatcher.java

src/org/openscience/cdk/atomtype/StructGenAtomTypeGuesser.java

src/org/openscience/cdk/atomtype/StructGenMatcher.java

src/org/openscience/cdk/atomtype/ValencyMatcher.java

src/org/openscience/cdk/charges

src/org/openscience/cdk/charges/AtomTypeCharges.java

src/org/openscience/cdk/charges/GasteigerMarsiliPartialCharges.java

src/org/openscience/cdk/charges/GasteigerPEPEPartialCharges.java

src/org/openscience/cdk/charges/InductivePartialCharges.java

src/org/openscience/cdk/charges/MMFF94PartialCharges.java

src/org/openscience/cdk/charges/Polarizability.java

src/org/openscience/cdk/config

src/org/openscience/cdk/config/AtomTypeFactory.java

src/org/openscience/cdk/config/CDKBasedAtomTypeConfigurator.java

src/org/openscience/cdk/config/ElementPTFactory.java

src/org/openscience/cdk/config/Elements.java

src/org/openscience/cdk/config/IAtomTypeConfigurator.java

src/org/openscience/cdk/config/IsotopeFactory.java

src/org/openscience/cdk/config/Symbols.java

src/org/openscience/cdk/config/TXTBasedAtomTypeConfigurator.java

src/org/openscience/cdk/config/atomtypes

src/org/openscience/cdk/config/atomtypes/AtomTypeHandler.java

src/org/openscience/cdk/config/atomtypes/AtomTypeReader.java

src/org/openscience/cdk/config/data

src/org/openscience/cdk/config/data/chemicalElements.xml

src/org/openscience/cdk/config/data/hybridization_atomtypes.xml

src/org/openscience/cdk/config/data/isotopes.xml

src/org/openscience/cdk/config/data/jmol_atomtypes.txt

src/org/openscience/cdk/config/data/log4j.properties

src/org/openscience/cdk/config/data/mm2_atomtypes.xml

src/org/openscience/cdk/config/data/mmff94_atomtypes.xml

src/org/openscience/cdk/config/data/mol2_atomtypes.xml

src/org/openscience/cdk/config/data/pdb_atomtypes.xml

src/org/openscience/cdk/config/data/structgen_atomtypes.xml

src/org/openscience/cdk/config/data/valency2_atomtypes.xml

src/org/openscience/cdk/config/data/valency_atomtypes.xml

src/org/openscience/cdk/config/data/whim_weights.txt

src/org/openscience/cdk/config/elements

src/org/openscience/cdk/config/elements/ElementPTHandler.java

src/org/openscience/cdk/config/elements/ElementPTReader.java

src/org/openscience/cdk/config/isotopes

src/org/openscience/cdk/config/isotopes/IsotopeHandler.java

src/org/openscience/cdk/config/isotopes/IsotopeReader.java

src/org/openscience/cdk/controller

src/org/openscience/cdk/controller/AbstractController2D.java

src/org/openscience/cdk/controller/CDKPopupMenu.java

src/org/openscience/cdk/controller/Controller2D.java

src/org/openscience/cdk/controller/Controller2DModel.java

src/org/openscience/cdk/controller/PopupController2D.java

src/org/openscience/cdk/controller/SimpleController2D.java

src/org/openscience/cdk/database

src/org/openscience/cdk/database/XindiceReader.java

src/org/openscience/cdk/debug

src/org/openscience/cdk/debug/DebugAminoAcid.java

src/org/openscience/cdk/debug/DebugAtom.java

src/org/openscience/cdk/debug/DebugAtomContainer.java

src/org/openscience/cdk/debug/DebugAtomContainerSet.java

src/org/openscience/cdk/debug/DebugAtomParity.java

src/org/openscience/cdk/debug/DebugAtomType.java

src/org/openscience/cdk/debug/DebugBioPolymer.java

src/org/openscience/cdk/debug/DebugBond.java

src/org/openscience/cdk/debug/DebugChemFile.java

src/org/openscience/cdk/debug/DebugChemModel.java

src/org/openscience/cdk/debug/DebugChemObject.java

src/org/openscience/cdk/debug/DebugChemObjectBuilder.java

src/org/openscience/cdk/debug/DebugChemSequence.java

src/org/openscience/cdk/debug/DebugCrystal.java

src/org/openscience/cdk/debug/DebugElectronContainer.java

src/org/openscience/cdk/debug/DebugElement.java

src/org/openscience/cdk/debug/DebugIsotope.java

src/org/openscience/cdk/debug/DebugLonePair.java

src/org/openscience/cdk/debug/DebugMapping.java

src/org/openscience/cdk/debug/DebugMolecule.java

src/org/openscience/cdk/debug/DebugMoleculeSet.java

src/org/openscience/cdk/debug/DebugMonomer.java

src/org/openscience/cdk/debug/DebugPDBAtom.java

src/org/openscience/cdk/debug/DebugPDBMonomer.java

src/org/openscience/cdk/debug/DebugPDBPolymer.java

src/org/openscience/cdk/debug/DebugPDBStructure.java

src/org/openscience/cdk/debug/DebugPolymer.java

src/org/openscience/cdk/debug/DebugPseudoAtom.java

src/org/openscience/cdk/debug/DebugReaction.java

src/org/openscience/cdk/debug/DebugReactionSet.java

src/org/openscience/cdk/debug/DebugRing.java

src/org/openscience/cdk/debug/DebugRingSet.java

src/org/openscience/cdk/debug/DebugSingleElectron.java

src/org/openscience/cdk/debug/DebugStrand.java

src/org/openscience/cdk/dict

src/org/openscience/cdk/dict/CDKDictionaryReferences.java

src/org/openscience/cdk/dict/DictRef.java

src/org/openscience/cdk/dict/Dictionary.java

src/org/openscience/cdk/dict/DictionaryDatabase.java

src/org/openscience/cdk/dict/DictionaryHandler.java

src/org/openscience/cdk/dict/Entry.java

src/org/openscience/cdk/dict/OWLFile.java

src/org/openscience/cdk/dict/data

src/org/openscience/cdk/dict/data/chemical.xml

src/org/openscience/cdk/dict/data/elements.xml

src/org/openscience/cdk/event

src/org/openscience/cdk/event/ChemObjectChangeEvent.java

src/org/openscience/cdk/event/ICDKChangeListener.java

src/org/openscience/cdk/event/ICDKSelectionChangeListener.java

src/org/openscience/cdk/exception

src/org/openscience/cdk/exception/CDKException.java

src/org/openscience/cdk/exception/IncorrectUseOfCDKCoreClassError.java

src/org/openscience/cdk/exception/InvalidSmilesException.java

src/org/openscience/cdk/exception/NoSuchAtomException.java

src/org/openscience/cdk/exception/NoSuchAtomTypeException.java

src/org/openscience/cdk/exception/UnsupportedChemObjectException.java

src/org/openscience/cdk/fingerprint

src/org/openscience/cdk/fingerprint/ExtendedFingerprinter.java

src/org/openscience/cdk/fingerprint/Fingerprinter.java

src/org/openscience/cdk/fingerprint/FingerprinterTool.java

src/org/openscience/cdk/fingerprint/GraphOnlyFingerprinter.java

src/org/openscience/cdk/fingerprint/IFingerprinter.java

src/org/openscience/cdk/fingerprint/StandardSubstructureSets.java

src/org/openscience/cdk/fingerprint/SubstructureFingerprinter.java

src/org/openscience/cdk/geometry

src/org/openscience/cdk/geometry/AtomTools.java

src/org/openscience/cdk/geometry/BondTools.java

src/org/openscience/cdk/geometry/CrystalGeometryTools.java

src/org/openscience/cdk/geometry/GeometryTools.java

src/org/openscience/cdk/geometry/GeometryToolsInternalCoordinates.java

src/org/openscience/cdk/geometry/IRDFWeightFunction.java

src/org/openscience/cdk/geometry/Projector.java

src/org/openscience/cdk/geometry/RDFCalculator.java

src/org/openscience/cdk/geometry/ZMatrixTools.java

src/org/openscience/cdk/geometry/alignment

src/org/openscience/cdk/geometry/alignment/KabschAlignment.java

src/org/openscience/cdk/geometry/surface

src/org/openscience/cdk/geometry/surface/NeighborList.java

src/org/openscience/cdk/geometry/surface/NumericalSurface.java

src/org/openscience/cdk/geometry/surface/Tessellate.java

src/org/openscience/cdk/geometry/surface/Triangle.java

src/org/openscience/cdk/graph

src/org/openscience/cdk/graph/AtomContainerAtomPermutor.java

src/org/openscience/cdk/graph/AtomContainerBondPermutor.java

src/org/openscience/cdk/graph/AtomContainerPermutor.java

src/org/openscience/cdk/graph/BFSShortestPath.java

src/org/openscience/cdk/graph/BiconnectivityInspector.java

src/org/openscience/cdk/graph/ConnectivityChecker.java

src/org/openscience/cdk/graph/MinimalPathIterator.java

src/org/openscience/cdk/graph/MoleculeGraphs.java

src/org/openscience/cdk/graph/PathTools.java

src/org/openscience/cdk/graph/SpanningTree.java

src/org/openscience/cdk/graph/invariant

src/org/openscience/cdk/graph/invariant/CanonicalLabeler.java

src/org/openscience/cdk/graph/invariant/ConjugatedPiSystemsDetector.java

src/org/openscience/cdk/graph/invariant/EquivalentClassPartitioner.java

src/org/openscience/cdk/graph/invariant/GIMatrix.java

src/org/openscience/cdk/graph/invariant/HuLuIndexTool.java

src/org/openscience/cdk/graph/invariant/MorganNumbersTools.java

src/org/openscience/cdk/graph/invariant/exception

src/org/openscience/cdk/graph/invariant/exception/BadMatrixFormatException.java

src/org/openscience/cdk/graph/invariant/exception/IndexOutOfBoundsException.java

src/org/openscience/cdk/graph/invariant/exception/MatrixNotInvertibleException.java

src/org/openscience/cdk/graph/matrix

src/org/openscience/cdk/graph/matrix/AdjacencyMatrix.java

src/org/openscience/cdk/graph/matrix/ConnectionMatrix.java

src/org/openscience/cdk/graph/matrix/IGraphMatrix.java

src/org/openscience/cdk/graph/matrix/TopologicalMatrix.java

src/org/openscience/cdk/graph/rebond

src/org/openscience/cdk/graph/rebond/Bspt.java

src/org/openscience/cdk/graph/rebond/Point.java

src/org/openscience/cdk/graph/rebond/RebondTool.java

src/org/openscience/cdk/inchi

src/org/openscience/cdk/inchi/InChIGenerator.java

src/org/openscience/cdk/inchi/InChIGeneratorFactory.java

src/org/openscience/cdk/inchi/InChIToStructure.java

src/org/openscience/cdk/index

src/org/openscience/cdk/index/CASNumber.java

src/org/openscience/cdk/interfaces

src/org/openscience/cdk/interfaces/IAminoAcid.java

src/org/openscience/cdk/interfaces/IAtom.java

src/org/openscience/cdk/interfaces/IAtomContainer.java

src/org/openscience/cdk/interfaces/IAtomContainerSet.java

src/org/openscience/cdk/interfaces/IAtomParity.java

src/org/openscience/cdk/interfaces/IAtomType.java

src/org/openscience/cdk/interfaces/IBioPolymer.java

src/org/openscience/cdk/interfaces/IBond.java

src/org/openscience/cdk/interfaces/IChemFile.java

src/org/openscience/cdk/interfaces/IChemModel.java

src/org/openscience/cdk/interfaces/IChemObject.java

src/org/openscience/cdk/interfaces/IChemObjectBuilder.java

src/org/openscience/cdk/interfaces/IChemObjectChangeEvent.java

src/org/openscience/cdk/interfaces/IChemObjectListener.java

src/org/openscience/cdk/interfaces/IChemSequence.java

src/org/openscience/cdk/interfaces/ICrystal.java

src/org/openscience/cdk/interfaces/IElectronContainer.java

src/org/openscience/cdk/interfaces/IElement.java

src/org/openscience/cdk/interfaces/IIsotope.java

src/org/openscience/cdk/interfaces/ILonePair.java

src/org/openscience/cdk/interfaces/IMapping.java

src/org/openscience/cdk/interfaces/IMolecule.java

src/org/openscience/cdk/interfaces/IMoleculeSet.java

src/org/openscience/cdk/interfaces/IMonomer.java

src/org/openscience/cdk/interfaces/IPDBAtom.java

src/org/openscience/cdk/interfaces/IPDBMonomer.java

src/org/openscience/cdk/interfaces/IPDBPolymer.java

src/org/openscience/cdk/interfaces/IPDBStructure.java

src/org/openscience/cdk/interfaces/IPolymer.java

src/org/openscience/cdk/interfaces/IPseudoAtom.java

src/org/openscience/cdk/interfaces/IReaction.java

src/org/openscience/cdk/interfaces/IReactionSet.java

src/org/openscience/cdk/interfaces/IRing.java

src/org/openscience/cdk/interfaces/IRingSet.java

src/org/openscience/cdk/interfaces/ISingleElectron.java

src/org/openscience/cdk/interfaces/IStrand.java

src/org/openscience/cdk/internet

src/org/openscience/cdk/internet/DADMLReader.java

src/org/openscience/cdk/internet/DADMLResult.java

src/org/openscience/cdk/internet/WWMMatrixReader.java

src/org/openscience/cdk/io

src/org/openscience/cdk/io/CDKSourceCodeWriter.java

src/org/openscience/cdk/io/CIFReader.java

src/org/openscience/cdk/io/CMLReader.java

src/org/openscience/cdk/io/CMLWriter.java

src/org/openscience/cdk/io/CTXReader.java

src/org/openscience/cdk/io/CrystClustReader.java

src/org/openscience/cdk/io/CrystClustWriter.java

src/org/openscience/cdk/io/DefaultChemObjectReader.java

src/org/openscience/cdk/io/DefaultChemObjectWriter.java

src/org/openscience/cdk/io/GamessReader.java

src/org/openscience/cdk/io/Gaussian03Reader.java

src/org/openscience/cdk/io/Gaussian98Reader.java

src/org/openscience/cdk/io/GhemicalMMReader.java

src/org/openscience/cdk/io/HINReader.java

src/org/openscience/cdk/io/HINWriter.java

src/org/openscience/cdk/io/IChemObjectIO.java

src/org/openscience/cdk/io/IChemObjectReader.java

src/org/openscience/cdk/io/IChemObjectWriter.java

src/org/openscience/cdk/io/INChIPlainTextReader.java

src/org/openscience/cdk/io/INChIReader.java

src/org/openscience/cdk/io/MACiEReader.java

src/org/openscience/cdk/io/MDLRXNReader.java

src/org/openscience/cdk/io/MDLRXNV2000Reader.java

src/org/openscience/cdk/io/MDLRXNV3000Reader.java

src/org/openscience/cdk/io/MDLRXNWriter.java

src/org/openscience/cdk/io/MDLReader.java

src/org/openscience/cdk/io/MDLV2000Reader.java

src/org/openscience/cdk/io/MDLV3000Reader.java

src/org/openscience/cdk/io/MDLWriter.java

src/org/openscience/cdk/io/Mol2Reader.java

src/org/openscience/cdk/io/Mol2Writer.java

src/org/openscience/cdk/io/PCCompoundASNReader.java

src/org/openscience/cdk/io/PDBReader.java

src/org/openscience/cdk/io/PDBWriter.java

src/org/openscience/cdk/io/PMPReader.java

src/org/openscience/cdk/io/ReaderEvent.java

src/org/openscience/cdk/io/ReaderFactory.java

src/org/openscience/cdk/io/RssWriter.java

src/org/openscience/cdk/io/SMILESReader.java

src/org/openscience/cdk/io/SMILESWriter.java

src/org/openscience/cdk/io/SVGWriter.java

src/org/openscience/cdk/io/ShelXReader.java

src/org/openscience/cdk/io/ShelXWriter.java

src/org/openscience/cdk/io/VASPReader.java

src/org/openscience/cdk/io/WriterFactory.java

src/org/openscience/cdk/io/XYZReader.java

src/org/openscience/cdk/io/XYZWriter.java

src/org/openscience/cdk/io/ZMatrixReader.java

src/org/openscience/cdk/io/cml

src/org/openscience/cdk/io/cml/CDKConvention.java

src/org/openscience/cdk/io/cml/CMLCoreModule.java

src/org/openscience/cdk/io/cml/CMLErrorHandler.java

src/org/openscience/cdk/io/cml/CMLHandler.java

src/org/openscience/cdk/io/cml/CMLReactionModule.java

src/org/openscience/cdk/io/cml/CMLResolver.java

src/org/openscience/cdk/io/cml/CMLStack.java

src/org/openscience/cdk/io/cml/ICMLConvention.java

src/org/openscience/cdk/io/cml/ICMLModule.java

src/org/openscience/cdk/io/cml/JMOLANIMATIONConvention.java

src/org/openscience/cdk/io/cml/MDLMolConvention.java

src/org/openscience/cdk/io/cml/MDMoleculeConvention.java

src/org/openscience/cdk/io/cml/PDBConvention.java

src/org/openscience/cdk/io/cml/PMPConvention.java

src/org/openscience/cdk/io/cml/QSARConvention.java

src/org/openscience/cdk/io/cml/data

src/org/openscience/cdk/io/cml/data/cml1_0.dtd

src/org/openscience/cdk/io/cml/data/cml1_0_1.dtd

src/org/openscience/cdk/io/cml/data/cml1_0_1.xsd

src/org/openscience/cdk/io/cml/data/cml23.xsd

src/org/openscience/cdk/io/cml/data/cmlAll.xsd

src/org/openscience/cdk/io/cml/data/cmlCore.xsd

src/org/openscience/cdk/io/formats

src/org/openscience/cdk/io/formats/ABINITFormat.java

src/org/openscience/cdk/io/formats/ADFFormat.java

src/org/openscience/cdk/io/formats/Aces2Format.java

src/org/openscience/cdk/io/formats/AlchemyFormat.java

src/org/openscience/cdk/io/formats/BGFFormat.java

src/org/openscience/cdk/io/formats/BSFormat.java

src/org/openscience/cdk/io/formats/CACheFormat.java

src/org/openscience/cdk/io/formats/CDKSourceCodeFormat.java

src/org/openscience/cdk/io/formats/CIFFormat.java

src/org/openscience/cdk/io/formats/CMLFormat.java

src/org/openscience/cdk/io/formats/CMLRSSFormat.java

src/org/openscience/cdk/io/formats/CRK2DFormat.java

src/org/openscience/cdk/io/formats/CRK3DFormat.java

src/org/openscience/cdk/io/formats/CTXFormat.java

src/org/openscience/cdk/io/formats/CacaoCartesianFormat.java

src/org/openscience/cdk/io/formats/CacaoInternalFormat.java

src/org/openscience/cdk/io/formats/Chem3D_Cartesian_1Format.java

src/org/openscience/cdk/io/formats/Chem3D_Cartesian_2Format.java

src/org/openscience/cdk/io/formats/ChemDrawFormat.java

src/org/openscience/cdk/io/formats/ChemtoolFormat.java

src/org/openscience/cdk/io/formats/CrystClustFormat.java

src/org/openscience/cdk/io/formats/DMol3Format.java

src/org/openscience/cdk/io/formats/DOCK5Format.java

src/org/openscience/cdk/io/formats/DaltonFormat.java

src/org/openscience/cdk/io/formats/FenskeHall_ZMatrixFormat.java

src/org/openscience/cdk/io/formats/FingerprintFormat.java

src/org/openscience/cdk/io/formats/GROMOS96Format.java

src/org/openscience/cdk/io/formats/GamessFormat.java

src/org/openscience/cdk/io/formats/Gaussian03Format.java

src/org/openscience/cdk/io/formats/Gaussian90Format.java

src/org/openscience/cdk/io/formats/Gaussian92Format.java

src/org/openscience/cdk/io/formats/Gaussian94Format.java

src/org/openscience/cdk/io/formats/Gaussian95Format.java

src/org/openscience/cdk/io/formats/Gaussian98Format.java

src/org/openscience/cdk/io/formats/GaussianInputFormat.java

src/org/openscience/cdk/io/formats/GhemicalMMFormat.java

src/org/openscience/cdk/io/formats/GhemicalSPMFormat.java

src/org/openscience/cdk/io/formats/HINFormat.java

src/org/openscience/cdk/io/formats/IChemFormat.java

src/org/openscience/cdk/io/formats/IChemFormatMatcher.java

src/org/openscience/cdk/io/formats/INChIFormat.java

src/org/openscience/cdk/io/formats/INChIPlainTextFormat.java

src/org/openscience/cdk/io/formats/IResourceFormat.java

src/org/openscience/cdk/io/formats/JMEFormat.java

src/org/openscience/cdk/io/formats/JaguarFormat.java

src/org/openscience/cdk/io/formats/MACiEFormat.java

src/org/openscience/cdk/io/formats/MDLFormat.java

src/org/openscience/cdk/io/formats/MDLRXNFormat.java

src/org/openscience/cdk/io/formats/MDLRXNV3000Format.java

src/org/openscience/cdk/io/formats/MDLV2000Format.java

src/org/openscience/cdk/io/formats/MDLV3000Format.java

src/org/openscience/cdk/io/formats/MMODFormat.java

src/org/openscience/cdk/io/formats/MOPAC2002Format.java

src/org/openscience/cdk/io/formats/MOPAC7Format.java

src/org/openscience/cdk/io/formats/MOPAC93Format.java

src/org/openscience/cdk/io/formats/MOPAC97Format.java

src/org/openscience/cdk/io/formats/MPQCFormat.java

src/org/openscience/cdk/io/formats/MacroModelFormat.java

src/org/openscience/cdk/io/formats/Mol2Format.java

src/org/openscience/cdk/io/formats/NWChemFormat.java

src/org/openscience/cdk/io/formats/PCModelFormat.java

src/org/openscience/cdk/io/formats/PDBFormat.java

src/org/openscience/cdk/io/formats/PDBMLFormat.java

src/org/openscience/cdk/io/formats/PMPFormat.java

src/org/openscience/cdk/io/formats/POVRayFormat.java

src/org/openscience/cdk/io/formats/PQSChemFormat.java

src/org/openscience/cdk/io/formats/PubChemASNFormat.java

src/org/openscience/cdk/io/formats/PubChemFormat.java

src/org/openscience/cdk/io/formats/QChemFormat.java

src/org/openscience/cdk/io/formats/RawCopyFormat.java

src/org/openscience/cdk/io/formats/SDFFormat.java

src/org/openscience/cdk/io/formats/SMARTSFormat.java

src/org/openscience/cdk/io/formats/SMILESFIXFormat.java

src/org/openscience/cdk/io/formats/SMILESFormat.java

src/org/openscience/cdk/io/formats/SVGFormat.java

src/org/openscience/cdk/io/formats/ShelXFormat.java

src/org/openscience/cdk/io/formats/SpartanFormat.java

src/org/openscience/cdk/io/formats/SybylDescriptorFormat.java

src/org/openscience/cdk/io/formats/TinkerMM2Format.java

src/org/openscience/cdk/io/formats/TinkerXYZFormat.java

src/org/openscience/cdk/io/formats/TurboMoleFormat.java

src/org/openscience/cdk/io/formats/UniChemXYZFormat.java

src/org/openscience/cdk/io/formats/VASPFormat.java

src/org/openscience/cdk/io/formats/ViewmolFormat.java

src/org/openscience/cdk/io/formats/XEDFormat.java

src/org/openscience/cdk/io/formats/XYZFormat.java

src/org/openscience/cdk/io/formats/YasaraFormat.java

src/org/openscience/cdk/io/formats/ZMatrixFormat.java

src/org/openscience/cdk/io/formats/ZindoFormat.java

src/org/openscience/cdk/io/inchi

src/org/openscience/cdk/io/inchi/INChIContentProcessorTool.java

src/org/openscience/cdk/io/inchi/INChIHandler.java

src/org/openscience/cdk/io/iterator

src/org/openscience/cdk/io/iterator/DefaultIteratingChemObjectReader.java

src/org/openscience/cdk/io/iterator/IIteratingChemObjectReader.java

src/org/openscience/cdk/io/iterator/IteratingMDLReader.java

src/org/openscience/cdk/io/iterator/IteratingSMILESReader.java

src/org/openscience/cdk/io/iterator/event

src/org/openscience/cdk/io/iterator/event/DefaultEventChemObjectReader.java

src/org/openscience/cdk/io/iterator/event/EventCMLHandler.java

src/org/openscience/cdk/io/iterator/event/EventCMLReader.java

src/org/openscience/cdk/io/iterator/event/IEventChemObjectReader.java

src/org/openscience/cdk/io/listener

src/org/openscience/cdk/io/listener/IChemObjectIOListener.java

src/org/openscience/cdk/io/listener/IReaderListener.java

src/org/openscience/cdk/io/listener/IWriterListener.java

src/org/openscience/cdk/io/listener/PropertiesListener.java

src/org/openscience/cdk/io/listener/SwingGUIListener.java

src/org/openscience/cdk/io/listener/TextGUIListener.java

src/org/openscience/cdk/io/program

src/org/openscience/cdk/io/program/GaussianInputWriter.java

src/org/openscience/cdk/io/setting

src/org/openscience/cdk/io/setting/BooleanIOSetting.java

src/org/openscience/cdk/io/setting/IOSetting.java

src/org/openscience/cdk/io/setting/IntegerIOSetting.java

src/org/openscience/cdk/io/setting/OptionIOSetting.java

src/org/openscience/cdk/io/setting/StringIOSetting.java

src/org/openscience/cdk/isomorphism

src/org/openscience/cdk/isomorphism/IsomorphismTester.java

src/org/openscience/cdk/isomorphism/UniversalIsomorphismTester.java

src/org/openscience/cdk/isomorphism/matchers

src/org/openscience/cdk/isomorphism/matchers/IQueryAtom.java

src/org/openscience/cdk/isomorphism/matchers/IQueryAtomContainer.java

src/org/openscience/cdk/isomorphism/matchers/IQueryBond.java

src/org/openscience/cdk/isomorphism/matchers/InverseSymbolSetQueryAtom.java

src/org/openscience/cdk/isomorphism/matchers/OrderQueryBond.java

src/org/openscience/cdk/isomorphism/matchers/QueryAtomContainer.java

src/org/openscience/cdk/isomorphism/matchers/QueryAtomContainerCreator.java

src/org/openscience/cdk/isomorphism/matchers/SymbolAndChargeQueryAtom.java

src/org/openscience/cdk/isomorphism/matchers/SymbolChargeIDQueryAtom.java

src/org/openscience/cdk/isomorphism/matchers/SymbolQueryAtom.java

src/org/openscience/cdk/isomorphism/matchers/SymbolSetQueryAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts

src/org/openscience/cdk/isomorphism/matchers/smarts/AliphaticAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/AliphaticSymbolAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/AnyAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/AnyOrderQueryBond.java

src/org/openscience/cdk/isomorphism/matchers/smarts/AromaticAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/AromaticQueryBond.java

src/org/openscience/cdk/isomorphism/matchers/smarts/AromaticSymbolAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/AtomicNumberAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/BracketAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/ChiralityAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/ColumnAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/ConnectionCountAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/DegreeAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/ExplicitConnectionAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/FormalChargeAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/HydrogenAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/ImplicitHCountAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/LogicalOperatorAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/LogicalOperatorBond.java

src/org/openscience/cdk/isomorphism/matchers/smarts/MassAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/OperatorContainer.java

src/org/openscience/cdk/isomorphism/matchers/smarts/OrderQueryBond.java

src/org/openscience/cdk/isomorphism/matchers/smarts/RecurseAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/RecursiveSmartsAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/RingAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/RingBond.java

src/org/openscience/cdk/isomorphism/matchers/smarts/RingIdentifierAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/RingMembershipAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/SMARTSAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/SMARTSBond.java

src/org/openscience/cdk/isomorphism/matchers/smarts/SMARTSOperatorAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/SmallestRingAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/StereoBond.java

src/org/openscience/cdk/isomorphism/matchers/smarts/TotalConnectionAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/TotalHCountAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/TotalRingConnectionAtom.java

src/org/openscience/cdk/isomorphism/matchers/smarts/TotalValencyAtom.java

src/org/openscience/cdk/isomorphism/mcss

src/org/openscience/cdk/isomorphism/mcss/RGraph.java

src/org/openscience/cdk/isomorphism/mcss/RMap.java

src/org/openscience/cdk/isomorphism/mcss/RNode.java

src/org/openscience/cdk/iupac

src/org/openscience/cdk/iupac/parser

src/org/openscience/cdk/iupac/parser/AttachedGroup.java

src/org/openscience/cdk/iupac/parser/MoleculeBuilder.java

src/org/openscience/cdk/iupac/parser/NomParser.java

src/org/openscience/cdk/iupac/parser/NomParser.jj

src/org/openscience/cdk/iupac/parser/NomParserConstants.java

src/org/openscience/cdk/iupac/parser/NomParserTokenManager.java

src/org/openscience/cdk/iupac/parser/ParseException.java

src/org/openscience/cdk/iupac/parser/SimpleCharStream.java

src/org/openscience/cdk/iupac/parser/Token.java

src/org/openscience/cdk/iupac/parser/TokenMgrError.java

src/org/openscience/cdk/layout

src/org/openscience/cdk/layout/AtomPlacer.java

src/org/openscience/cdk/layout/HydrogenPlacer.java

src/org/openscience/cdk/layout/OverlapResolver.java

src/org/openscience/cdk/layout/RingPlacer.java

src/org/openscience/cdk/layout/StructureDiagramGenerator.java

src/org/openscience/cdk/layout/TemplateHandler.java

src/org/openscience/cdk/libio

src/org/openscience/cdk/libio/biojava

src/org/openscience/cdk/libio/biojava/Convertor.java

src/org/openscience/cdk/libio/cml

src/org/openscience/cdk/libio/cml/Convertor.java

src/org/openscience/cdk/libio/cml/ICMLCustomizer.java

src/org/openscience/cdk/libio/cml/MDMoleculeCustomizer.java

src/org/openscience/cdk/libio/cml/PDBAtomCustomizer.java

src/org/openscience/cdk/libio/cml/QSARCustomizer.java

src/org/openscience/cdk/libio/md

src/org/openscience/cdk/libio/md/ChargeGroup.java

src/org/openscience/cdk/libio/md/MDMolecule.java

src/org/openscience/cdk/libio/md/Residue.java

src/org/openscience/cdk/libio/openbabel

src/org/openscience/cdk/libio/openbabel/OpenBabelConvert.java

src/org/openscience/cdk/math

src/org/openscience/cdk/math/Complex.java

src/org/openscience/cdk/math/FortranFormat.java

src/org/openscience/cdk/math/IFunction.java

src/org/openscience/cdk/math/IMatrix.java

src/org/openscience/cdk/math/IVector.java

src/org/openscience/cdk/math/MathTools.java

src/org/openscience/cdk/math/Matrix.java

src/org/openscience/cdk/math/Primes.java

src/org/openscience/cdk/math/Quaternion.java

src/org/openscience/cdk/math/RandomNumbersTool.java

src/org/openscience/cdk/math/Vector.java

src/org/openscience/cdk/math/qm

src/org/openscience/cdk/math/qm/AngularMomentum.java

src/org/openscience/cdk/math/qm/ClosedShellJob.java

src/org/openscience/cdk/math/qm/FourierGridBasis.java

src/org/openscience/cdk/math/qm/GaussiansBasis.java

src/org/openscience/cdk/math/qm/IBasis.java

src/org/openscience/cdk/math/qm/OneElectronJob.java

src/org/openscience/cdk/math/qm/Orbitals.java

src/org/openscience/cdk/math/qm/SimpleBasisSet.java

src/org/openscience/cdk/modeling

src/org/openscience/cdk/modeling/builder3d

src/org/openscience/cdk/modeling/builder3d/AtomPlacer3D.java

src/org/openscience/cdk/modeling/builder3d/AtomTetrahedralLigandPlacer3D.java

src/org/openscience/cdk/modeling/builder3d/ForceFieldConfigurator.java

src/org/openscience/cdk/modeling/builder3d/MM2BasedAtomTypePattern.java

src/org/openscience/cdk/modeling/builder3d/MM2BasedParameterSetReader.java

src/org/openscience/cdk/modeling/builder3d/MMFF94BasedAtomTypePattern.java

src/org/openscience/cdk/modeling/builder3d/MMFF94BasedParameterSetReader.java

src/org/openscience/cdk/modeling/builder3d/MMFF94ParametersCall.java

src/org/openscience/cdk/modeling/builder3d/ModelBuilder3D.java

src/org/openscience/cdk/modeling/builder3d/TemplateExtractor.java

src/org/openscience/cdk/modeling/builder3d/TemplateHandler3D.java

src/org/openscience/cdk/modeling/builder3d/data

src/org/openscience/cdk/modeling/builder3d/data/ringTemplateFingerprints.txt.gz

src/org/openscience/cdk/modeling/builder3d/data/ringTemplateStructures.sdf.gz

src/org/openscience/cdk/modeling/forcefield

src/org/openscience/cdk/modeling/forcefield/AngleBending.java

src/org/openscience/cdk/modeling/forcefield/BondStretching.java

src/org/openscience/cdk/modeling/forcefield/ConjugateGradientMethod.java

src/org/openscience/cdk/modeling/forcefield/ElectrostaticInteractions.java

src/org/openscience/cdk/modeling/forcefield/ForceField.java

src/org/openscience/cdk/modeling/forcefield/ForceFieldTools.java

src/org/openscience/cdk/modeling/forcefield/GeometricMinimizer.java

src/org/openscience/cdk/modeling/forcefield/IPotentialFunction.java

src/org/openscience/cdk/modeling/forcefield/LineSearch.java

src/org/openscience/cdk/modeling/forcefield/LineSearchForTheWolfeConditions.java

src/org/openscience/cdk/modeling/forcefield/MMFF94EnergyFunction.java

src/org/openscience/cdk/modeling/forcefield/NewtonRaphsonMethod.java

src/org/openscience/cdk/modeling/forcefield/SmoothingFunctions.java

src/org/openscience/cdk/modeling/forcefield/SteepestDescentsMethod.java

src/org/openscience/cdk/modeling/forcefield/StretchBendInteractions.java

src/org/openscience/cdk/modeling/forcefield/Torsions.java

src/org/openscience/cdk/modeling/forcefield/VanDerWaalsInteractions.java

src/org/openscience/cdk/modeling/forcefield/data

src/org/openscience/cdk/modeling/forcefield/data/mm2.prm

src/org/openscience/cdk/modeling/forcefield/data/mmff94.prm

src/org/openscience/cdk/modeling/forcefield/data/mmffvdw.prm

src/org/openscience/cdk/nonotify

src/org/openscience/cdk/nonotify/NNAminoAcid.java

src/org/openscience/cdk/nonotify/NNAtom.java

src/org/openscience/cdk/nonotify/NNAtomContainer.java

src/org/openscience/cdk/nonotify/NNAtomContainerSet.java

src/org/openscience/cdk/nonotify/NNAtomParity.java

src/org/openscience/cdk/nonotify/NNAtomType.java

src/org/openscience/cdk/nonotify/NNBioPolymer.java

src/org/openscience/cdk/nonotify/NNBond.java

src/org/openscience/cdk/nonotify/NNChemFile.java

src/org/openscience/cdk/nonotify/NNChemModel.java

src/org/openscience/cdk/nonotify/NNChemObject.java

src/org/openscience/cdk/nonotify/NNChemSequence.java

src/org/openscience/cdk/nonotify/NNCrystal.java

src/org/openscience/cdk/nonotify/NNElectronContainer.java

src/org/openscience/cdk/nonotify/NNElement.java

src/org/openscience/cdk/nonotify/NNIsotope.java

src/org/openscience/cdk/nonotify/NNLonePair.java

src/org/openscience/cdk/nonotify/NNMapping.java

src/org/openscience/cdk/nonotify/NNMolecule.java

src/org/openscience/cdk/nonotify/NNMoleculeSet.java

src/org/openscience/cdk/nonotify/NNMonomer.java

src/org/openscience/cdk/nonotify/NNPDBAtom.java

src/org/openscience/cdk/nonotify/NNPDBMonomer.java

src/org/openscience/cdk/nonotify/NNPDBPolymer.java

src/org/openscience/cdk/nonotify/NNPDBStructure.java

src/org/openscience/cdk/nonotify/NNPolymer.java

src/org/openscience/cdk/nonotify/NNPseudoAtom.java

src/org/openscience/cdk/nonotify/NNReaction.java

src/org/openscience/cdk/nonotify/NNReactionSet.java

src/org/openscience/cdk/nonotify/NNRing.java

src/org/openscience/cdk/nonotify/NNRingSet.java

src/org/openscience/cdk/nonotify/NNSingleElectron.java

src/org/openscience/cdk/nonotify/NNStrand.java

src/org/openscience/cdk/nonotify/NoNotificationChemObjectBuilder.java

src/org/openscience/cdk/protein

src/org/openscience/cdk/protein/ProteinPocketFinder.java

src/org/openscience/cdk/protein/data

src/org/openscience/cdk/protein/data/PDBAtom.java

src/org/openscience/cdk/protein/data/PDBMonomer.java

src/org/openscience/cdk/protein/data/PDBPolymer.java

src/org/openscience/cdk/protein/data/PDBStrand.java

src/org/openscience/cdk/protein/data/PDBStructure.java

src/org/openscience/cdk/qsar

src/org/openscience/cdk/qsar/AbstractAtomicDescriptor.java

src/org/openscience/cdk/qsar/AbstractBondDescriptor.java

src/org/openscience/cdk/qsar/ChiIndexUtils.java

src/org/openscience/cdk/qsar/DescriptorEngine.java

src/org/openscience/cdk/qsar/DescriptorException.java

src/org/openscience/cdk/qsar/DescriptorSpecification.java

src/org/openscience/cdk/qsar/DescriptorValue.java

src/org/openscience/cdk/qsar/IAtomPairDescriptor.java

src/org/openscience/cdk/qsar/IAtomicDescriptor.java

src/org/openscience/cdk/qsar/IBondDescriptor.java

src/org/openscience/cdk/qsar/IDescriptor.java

src/org/openscience/cdk/qsar/IMolecularDescriptor.java

src/org/openscience/cdk/qsar/descriptors

src/org/openscience/cdk/qsar/descriptors/atomic

src/org/openscience/cdk/qsar/descriptors/atomic/AtomDegreeDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/AtomHybridizationDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/AtomHybridizationVSEPRDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/AtomValenceDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/BondsToAtomDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/CovalentRadiusDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/DistanceToAtomDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/EffectiveAtomPolarizabilityDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/IPAtomicDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/InductiveAtomicHardnessDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/InductiveAtomicSoftnessDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/IsProtonInAromaticSystemDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/IsProtonInConjugatedPiSystemDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/PartialPiChargeDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/PartialSigmaChargeDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/PartialTChargeMMFF94Descriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/PartialTChargePEOEDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/PeriodicTablePositionDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/PiElectronegativityDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/ProtonTotalPartialChargeDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_G3R.java

src/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GDR.java

src/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GHR.java

src/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GHR_topol.java

src/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GSR.java

src/org/openscience/cdk/qsar/descriptors/atomic/SigmaElectronegativityDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atomic/VdWRadiusDescriptor.java

src/org/openscience/cdk/qsar/descriptors/atompair

src/org/openscience/cdk/qsar/descriptors/atompair/PiContactDetectionDescriptor.java

src/org/openscience/cdk/qsar/descriptors/bond

src/org/openscience/cdk/qsar/descriptors/bond/BondPartialPiChargeDescriptor.java

src/org/openscience/cdk/qsar/descriptors/bond/BondPartialSigmaChargeDescriptor.java

src/org/openscience/cdk/qsar/descriptors/bond/BondPartialTChargeDescriptor.java

src/org/openscience/cdk/qsar/descriptors/bond/BondSigmaElectronegativityDescriptor.java

src/org/openscience/cdk/qsar/descriptors/bond/IPBondDescriptor.java

src/org/openscience/cdk/qsar/descriptors/bond/ResonancePositiveChargeDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular

src/org/openscience/cdk/qsar/descriptors/molecular/ALOGP.java

src/org/openscience/cdk/qsar/descriptors/molecular/APolDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/AminoAcidCountDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/AromaticAtomsCountDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/AromaticBondsCountDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/AtomCountDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/AutocorrelationDescriptorCharge.java

src/org/openscience/cdk/qsar/descriptors/molecular/AutocorrelationDescriptorMass.java

src/org/openscience/cdk/qsar/descriptors/molecular/AutocorrelationDescriptorPolarizability.java

src/org/openscience/cdk/qsar/descriptors/molecular/BCUTDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/BPolDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/BondCountDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/CPSADescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/CarbonConnectivityOrderOneDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/CarbonConnectivityOrderZeroDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/ChiChainDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/ChiClusterDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/ChiPathClusterDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/ChiPathDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/EccentricConnectivityIndexDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/FragmentComplexityDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/GravitationalIndexDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/HBondAcceptorCountDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/HBondDonorCountDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/IPMolecularDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/KappaShapeIndicesDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/LargestChainDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/LargestPiSystemDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/LengthOverBreadthDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/LongestAliphaticChainDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/MDEDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/MomentOfInertiaDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/PetitjeanNumberDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/PetitjeanShapeIndexDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/RotatableBondsCountDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/RuleOfFiveDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/TPSADescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/TaeAminoAcidDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/VAdjMaDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/ValenceCarbonConnectivityOrderOneDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/ValenceCarbonConnectivityOrderZeroDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/WHIMDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/WeightDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/WeightedPathDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/WienerNumbersDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/XLogPDescriptor.java

src/org/openscience/cdk/qsar/descriptors/molecular/ZagrebIndexDescriptor.java

src/org/openscience/cdk/qsar/model

src/org/openscience/cdk/qsar/model/IModel.java

src/org/openscience/cdk/qsar/model/QSARModelException.java

src/org/openscience/cdk/qsar/model/R

src/org/openscience/cdk/qsar/model/R/CNNClassificationModel.java

src/org/openscience/cdk/qsar/model/R/CNNClassificationModelFit.java

src/org/openscience/cdk/qsar/model/R/CNNClassificationModelPredict.java

src/org/openscience/cdk/qsar/model/R/CNNRegressionModel.java

src/org/openscience/cdk/qsar/model/R/CNNRegressionModelFit.java

src/org/openscience/cdk/qsar/model/R/CNNRegressionModelPredict.java

src/org/openscience/cdk/qsar/model/R/CNNRegressionModelSummary.java

src/org/openscience/cdk/qsar/model/R/LinearRegressionModel.java

src/org/openscience/cdk/qsar/model/R/LinearRegressionModelFit.java

src/org/openscience/cdk/qsar/model/R/LinearRegressionModelPredict.java

src/org/openscience/cdk/qsar/model/R/LinearRegressionModelSummary.java

src/org/openscience/cdk/qsar/model/R/PLSRegressionModel.java

src/org/openscience/cdk/qsar/model/R/PLSRegressionModelFit.java

src/org/openscience/cdk/qsar/model/R/PLSRegressionModelPredict.java

src/org/openscience/cdk/qsar/model/R/RModel.java

src/org/openscience/cdk/qsar/model/R2

src/org/openscience/cdk/qsar/model/R2/CNNRegressionModel.java

src/org/openscience/cdk/qsar/model/R2/LinearRegressionModel.java

src/org/openscience/cdk/qsar/model/R2/RModel.java

src/org/openscience/cdk/qsar/model/data

src/org/openscience/cdk/qsar/model/data/cdkSJava.R

src/org/openscience/cdk/qsar/model/data/cnn_3.R

src/org/openscience/cdk/qsar/model/data/cnn_4.R

src/org/openscience/cdk/qsar/model/data/helper.R

src/org/openscience/cdk/qsar/model/data/init_1.R

src/org/openscience/cdk/qsar/model/data/lm_2.R

src/org/openscience/cdk/qsar/model/data/pls_5.R

src/org/openscience/cdk/qsar/model/data/register_999.R

src/org/openscience/cdk/qsar/model/weka

src/org/openscience/cdk/qsar/model/weka/IWekaModel.java

src/org/openscience/cdk/qsar/result

src/org/openscience/cdk/qsar/result/BooleanResult.java

src/org/openscience/cdk/qsar/result/DoubleArrayResult.java

src/org/openscience/cdk/qsar/result/DoubleResult.java

src/org/openscience/cdk/qsar/result/IDescriptorResult.java

src/org/openscience/cdk/qsar/result/IntegerArrayResult.java

src/org/openscience/cdk/qsar/result/IntegerResult.java

src/org/openscience/cdk/reaction

src/org/openscience/cdk/reaction/IReactionProcess.java

src/org/openscience/cdk/reaction/ReactionSpecification.java

src/org/openscience/cdk/reaction/type

src/org/openscience/cdk/reaction/type/BreakingBondReaction.java

src/org/openscience/cdk/reaction/type/CarbonylEliminationReaction.java

src/org/openscience/cdk/reaction/type/CleavageBondMultiReaction.java

src/org/openscience/cdk/reaction/type/CleavageBondReaction.java

src/org/openscience/cdk/reaction/type/DisplacementChargeFromAcceptorReaction.java

src/org/openscience/cdk/reaction/type/DisplacementChargeFromDonorReaction.java

src/org/openscience/cdk/reaction/type/ElectronImpactNBEReaction.java

src/org/openscience/cdk/reaction/type/ElectronImpactPDBReaction.java

src/org/openscience/cdk/reaction/type/HydrogenRearrangementDeltaReaction.java

src/org/openscience/cdk/reaction/type/HydrogenRearrangementGammaReaction.java

src/org/openscience/cdk/reaction/type/HyperconjugationReaction.java

src/org/openscience/cdk/reaction/type/RadicalSiteInitiationHReaction.java

src/org/openscience/cdk/reaction/type/RadicalSiteInitiationReaction.java

src/org/openscience/cdk/reaction/type/RearrangementAnion1Reaction.java

src/org/openscience/cdk/reaction/type/RearrangementAnion2Reaction.java

src/org/openscience/cdk/reaction/type/RearrangementAnion3Reaction.java

src/org/openscience/cdk/reaction/type/RearrangementCation1Reaction.java

src/org/openscience/cdk/reaction/type/RearrangementCation2Reaction.java

src/org/openscience/cdk/reaction/type/RearrangementCation3Reaction.java

src/org/openscience/cdk/reaction/type/RearrangementRadical1Reaction.java

src/org/openscience/cdk/reaction/type/RearrangementRadical2Reaction.java

src/org/openscience/cdk/reaction/type/RearrangementRadical3Reaction.java

src/org/openscience/cdk/renderer

src/org/openscience/cdk/renderer/AbstractRenderer2D.java

src/org/openscience/cdk/renderer/AlphaRenderer2D.java

src/org/openscience/cdk/renderer/Arrow.java

src/org/openscience/cdk/renderer/ArrowRenderer2D.java

src/org/openscience/cdk/renderer/GraphRendererModel.java

src/org/openscience/cdk/renderer/IRenderer2D.java

src/org/openscience/cdk/renderer/ISimpleRenderer2D.java

src/org/openscience/cdk/renderer/Renderer2D.java

src/org/openscience/cdk/renderer/Renderer2DModel.java

src/org/openscience/cdk/renderer/SimpleRenderer2D.java

src/org/openscience/cdk/renderer/color

src/org/openscience/cdk/renderer/color/CDK2DAtomColors.java

src/org/openscience/cdk/renderer/color/CDKAtomColors.java

src/org/openscience/cdk/renderer/color/CPKAtomColors.java

src/org/openscience/cdk/renderer/color/IAtomColorer.java

src/org/openscience/cdk/renderer/color/PartialAtomicChargeColors.java

src/org/openscience/cdk/ringsearch

src/org/openscience/cdk/ringsearch/AllRingsFinder.java

src/org/openscience/cdk/ringsearch/FiguerasSSSRFinder.java

src/org/openscience/cdk/ringsearch/Path.java

src/org/openscience/cdk/ringsearch/Queue.java

src/org/openscience/cdk/ringsearch/RingPartitioner.java

src/org/openscience/cdk/ringsearch/SSSRFinder.java

src/org/openscience/cdk/ringsearch/cyclebasis

src/org/openscience/cdk/ringsearch/cyclebasis/CycleBasis.java

src/org/openscience/cdk/ringsearch/cyclebasis/SimpleCycle.java

src/org/openscience/cdk/ringsearch/cyclebasis/SimpleCycleBasis.java

src/org/openscience/cdk/similarity

src/org/openscience/cdk/similarity/DistanceMoment.java

src/org/openscience/cdk/similarity/Tanimoto.java

src/org/openscience/cdk/smiles

src/org/openscience/cdk/smiles/DeduceBondSystemTool.java

src/org/openscience/cdk/smiles/InterruptableSmilesParser.java

src/org/openscience/cdk/smiles/InvPair.java

src/org/openscience/cdk/smiles/SmilesGenerator.java

src/org/openscience/cdk/smiles/SmilesParser.java

src/org/openscience/cdk/structgen

src/org/openscience/cdk/structgen/IStructureGenerationListener.java

src/org/openscience/cdk/structgen/RandomGenerator.java

src/org/openscience/cdk/structgen/SingleStructureRandomGenerator.java

src/org/openscience/cdk/structgen/VicinitySampler.java

src/org/openscience/cdk/structgen/deterministic

src/org/openscience/cdk/structgen/deterministic/EquivalentClassesDeterministicGenerator.java

src/org/openscience/cdk/structgen/deterministic/GENMDeterministicGenerator.java

src/org/openscience/cdk/structgen/deterministic/Graph.java

src/org/openscience/cdk/structgen/stochastic

src/org/openscience/cdk/structgen/stochastic/PartialFilledStructureMerger.java

src/org/openscience/cdk/structgen/stochastic/operator

src/org/openscience/cdk/structgen/stochastic/operator/ChemGraph.java

src/org/openscience/cdk/structgen/stochastic/operator/CrossoverMachine.java

src/org/openscience/cdk/templates

src/org/openscience/cdk/templates/AminoAcids.java

src/org/openscience/cdk/templates/MoleculeFactory.java

src/org/openscience/cdk/templates/saturatedhydrocarbons

src/org/openscience/cdk/templates/saturatedhydrocarbons/IsoAlkanes.java

src/org/openscience/cdk/tools

src/org/openscience/cdk/tools/AtomTypeTools.java

src/org/openscience/cdk/tools/AtomicProperties.java

src/org/openscience/cdk/tools/BremserOneSphereHOSECodePredictor.java

src/org/openscience/cdk/tools/CDKUtilities.java

src/org/openscience/cdk/tools/DataFeatures.java

src/org/openscience/cdk/tools/DataFeaturesTool.java

src/org/openscience/cdk/tools/DeAromatizationTool.java

src/org/openscience/cdk/tools/ElementComparator.java

src/org/openscience/cdk/tools/FixedSizeStack.java

src/org/openscience/cdk/tools/FormatStringBuffer.java

src/org/openscience/cdk/tools/GenerateFragments.java

src/org/openscience/cdk/tools/GridGenerator.java

src/org/openscience/cdk/tools/HOSECodeAnalyser.java

src/org/openscience/cdk/tools/HOSECodeGenerator.java

src/org/openscience/cdk/tools/HydrogenAdder.java

src/org/openscience/cdk/tools/IDCreator.java

src/org/openscience/cdk/tools/IDeduceBondOrderTool.java

src/org/openscience/cdk/tools/IValencyChecker.java

src/org/openscience/cdk/tools/IsotopeGenerator.java

src/org/openscience/cdk/tools/LoggingTool.java

src/org/openscience/cdk/tools/LonePairElectronChecker.java

src/org/openscience/cdk/tools/MFAnalyser.java

src/org/openscience/cdk/tools/Normalizer.java

src/org/openscience/cdk/tools/ProteinBuilderTool.java

src/org/openscience/cdk/tools/SaturationChecker.java

src/org/openscience/cdk/tools/SmilesValencyChecker.java

src/org/openscience/cdk/tools/StructureResonanceGenerator.java

src/org/openscience/cdk/tools/SwissArmyKnife.java

src/org/openscience/cdk/tools/ValencyChecker.java

src/org/openscience/cdk/tools/ValencyHybridChecker.java

src/org/openscience/cdk/tools/features

src/org/openscience/cdk/tools/features/MoleculeFeaturesTool.java

src/org/openscience/cdk/tools/manipulator

src/org/openscience/cdk/tools/manipulator/AminoAcidManipulator.java

src/org/openscience/cdk/tools/manipulator/AtomContainerComparator.java

src/org/openscience/cdk/tools/manipulator/AtomContainerManipulator.java

src/org/openscience/cdk/tools/manipulator/AtomContainerSetManipulator.java

src/org/openscience/cdk/tools/manipulator/AtomTypeManipulator.java

src/org/openscience/cdk/tools/manipulator/BondManipulator.java

src/org/openscience/cdk/tools/manipulator/ChemFileManipulator.java

src/org/openscience/cdk/tools/manipulator/ChemModelManipulator.java

src/org/openscience/cdk/tools/manipulator/ChemSequenceManipulator.java

src/org/openscience/cdk/tools/manipulator/MoleculeSetManipulator.java

src/org/openscience/cdk/tools/manipulator/ReactionManipulator.java

src/org/openscience/cdk/tools/manipulator/ReactionSetManipulator.java

src/org/openscience/cdk/tools/manipulator/RingSetManipulator.java

src/org/openscience/cdk/tools/manipulator/RingSizeComparator.java

src/org/openscience/cdk/validate

src/org/openscience/cdk/validate/AbstractValidator.java

src/org/openscience/cdk/validate/BasicValidator.java

src/org/openscience/cdk/validate/CDKValidator.java

src/org/openscience/cdk/validate/DictionaryValidator.java

src/org/openscience/cdk/validate/Geometry3DValidator.java

src/org/openscience/cdk/validate/IValidator.java

src/org/openscience/cdk/validate/PDBValidator.java

src/org/openscience/cdk/validate/ProblemMarker.java

src/org/openscience/cdk/validate/ValencyValidator.java

src/org/openscience/cdk/validate/ValidationReport.java

src/org/openscience/cdk/validate/ValidationTest.java

src/org/openscience/cdk/validate/ValidatorEngine.java

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src/org/openscience/cdk/modeling/forcefield/data/mmff94.prm

* Appendix B. MMFF94 Parameter Files

* ----------------------------------

* Supplementary Material for: "Merck Molecular Force Field. I. Basis,

* Form, Scope, Parameterization, and Performance of MMFF94," T. A. Halgren,

* J. Comput. Chem., 17, 490-519 (1996).

==============================================================================

* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996

TypeID Element Formal AtomNr. Mass

==============================================================================

atom C C 4 6 12.000 'alkylcarbon,sp3'

atom Csp2 C 3 6 12.000 'vinylic-generic-carbon,sp2'

atom C= C 3 6 12.000 'sp2carbon-N,O,P,S'

atom Csp C 2 6 12.000 'acetylenic-allenic=c=-carbon'

atom CO2M C 3 6 12.000 'thio)carboxylateanioncarbon'

atom CNN+ C 2 6 12.000 'Cin+N=C-Nresonancestructures'

atom C% C 2 6 12.000 'isonitrile-carbon'

atom CIM+ C 3 6 12.000 'carbon-in-N-C-N-imidazoleiumion'

atom CR4R C 4 6 12.000 'sp3C-4-memberedrings'

atom CR3R C 4 6 12.000 'sp3-C-3-memberedrings'

atom CE4R C 3 6 12.000 'olefinic-carbon-4-memberedrings'

atom Car C 3 6 12.000 'carbon-benzene/pyrole(aromatic)'

atom C5A C 4 6 12.000 'Calpha-5-memberedheteroaromaticring'

atom C5B C 4 6 12.000 'Cbeta-5-memberedheteroaromaticring'

atom C5 C 4 6 12.000 'general-carbon-5-memberedheteroaromaticring'

atom HC H 1 1 1.008 'H-attached-C/Si'

atom HO H 1 1 1.008 'generalH-O'

atom HN H 1 1 1.008 'generalH-N'

atom HOCO H 1 1 1.008 'H-carboxylicacids/HOP'

atom HN=C H 1 1 1.008 'H-azoandimine'

atom HN2 H 1 1 1.008 'H-general-sp2N'

atom HOCC H 1 1 1.008 'H-O-enols/phenols'

atom HOH H 1 1 1.008 'H-water'

atom HOS H 1 1 1.008 'H-O-attached-S'

atom HN+ H 1 1 1.008 'H-anyN+'

atom HO+ H 1 1 1.008 'H-O+'

atom HO=+ H 1 1 1.008 'H-oxeniumO'

atom HP H 1 1 1.008 'H-S/P'

atom O O 4 8 15.995 'O-alcohol/ether'

atom O= O 1 8 15.995 'O-doublebonded'

atom OX O 1 8 15.995 'O-terminal(oxides)'

atom OM O 1 8 15.995 'O-terminal,negativelycharged'

atom O+ O 2 8 15.995 'oxonium(positivelycharged)triccordO'

atom O=+ O 1 8 15.995 'oxenium(positivelycharged)dicoordO'

atom OH2 O 4 8 15.995 'O-water'

atom Oar O 3 8 15.995 'O-furan(aromatic)'

atom N N 4 7 14.003 'N-aliphaticamines'

atom N=C N 3 7 14.003 'N-imines'

atom NC=C N 4 7 14.003 'conjugatedN-C'

atom NSP N 2 7 14.003 'spN-triplebonded)'

atom =N= N 2 7 14.003 'N-C=N=N/N=N=N'

atom NAZT N 2 7 14.003 'N-terminal-azido/diazogroup'

atom N+ N 4 7 14.003 'sp3N+'

atom N2OX N 3 7 14.003 'sp2N-oxideN'

atom N3OX N 4 7 14.003 'sp3N-oxideN'

atom NC#N N 3 7 14.003 'N-attachted:cyanogroup'

atom NO3 N 3 7 14.003 'N-nitro/nitrate'

atom N=O N 2 7 14.003 'N-nitroso'

atom NC=O N 3 7 14.003 'N-amides'

atom NSO N 2 7 14.003 'N-divalenInstatmonovalentO-SO2'

atom N+= N 3 7 14.003 'N+-doublebonded(e.g.,iminium)'

atom NCN+ N 2 7 14.003 'N-+N=C-N-resonancestructures(FC=1/2)'

atom NGD+ N 2 7 14.003 'N-guanidinium(FC=1/3)'

atom NR% N 2 7 14.003 'N-isonitrile(FC=0)/diazo(FC=1)'

atom NM N 3 7 14.003 'N-deprotonatedsulfoanamide(FC=-1)'

atom N5M N 4 7 14.003 'N-negcharged(e.g.,intri-ortetrazoleanion)'

atom NPYD N 3 7 14.003 'N-pyridine(aromatic)'

atom NPYL N 3 7 14.003 'N-pyrole(aromatic)'

atom NPD+ N 3 7 14.003 'N-pyridinium(FC=1)(aromatic)'

atom N5A N 4 7 14.003 'N-aromatic5ringalpha-N:,O:,S:'

atom N5B N 3 7 14.003 'N-aromatic5ringbeta-N:,O:,S:'

atom NPOX N 4 7 14.003 'N-pyridine-oxide(aromatic)'

atom N5OX N 4 7 14.003 'N-oxide5-ring(aromatic)'

atom N5+ N 4 7 14.003 'N5-positive/N5A/N5Bnitrogen(FC=1)(aromatic)'

atom N5 N 4 7 14.003 'N-general5-memberedheterocyclicring(aromatic)'

atom S S 2 16 31.972 'S-thioethers/mercaptans'

atom S=C S 1 16 31.972 'S-terminaldoublybondedtoC'

atom >SN S 3 16 31.972 'S-sulfoxides'

atom SO2 S 4 16 31.972 'S-sulfones/sulfates'

atom SX S 1 16 31.972 'S-terminal(FC=-1)'

atom SO2M S 4 16 31.972 'S-negativelycharged(thio)sulfinategroup'

atom =SO S 3 16 31.972 'S-sylfinyl(C=S=O)'

atom Sthi S 3 16 31.972 'S-thiophene(aromatic)'

atom PTET P 4 15 30.994 'P-tetracoordinated'

atom P P 3 15 30.994 'P-tricoordinated'

atom -P=C P 3 15 30.994 'P-doublybondedtoC'

atom F F 1 9 18.998 'fluorine'

atom CL Cl 1 17 34.969 'chlorine'

atom BR Br 1 35 78.918 'bromine'

atom I I 1 53 126.900 'iodine'

atom SI Si 4 16 31.972 'silicon'

100

atom CL04 Cl 4 17 34.969 'Cl-perchlorateanion(CLO4-)'

101

atom FE+2 Fe 0 26 55.847 'iron+2cation'

102

atom FE+3 Fe0 0 26 55.847 'iron+3cation'

103

atom F- F 0 9 18.998 'fluorideanion'

104

atom CL- Cl 0 17 34.969 'chlorideanion'

105

atom BR- Br 0 35 78.918 'bromideanion'

106

atom LI+ Li 0 3 6.941 'lithiumcation'

107

atom NA+ Na 0 11 22.989 'sodiumcation'

108

atom K+ K 0 19 39.098 'potassiumcation'

109

atom ZN+2 Zn 0 30 65.390 'dipositivezinc'

110

atom CA+2 Ca 0 20 40.078 'dipositivecalcium'

111

atom CU+1 Cu 0 29 63.546 'monopositivecopper'

112

atom CU+2 Cu 0 29 63.546 'dipositivecopper'

113

atom MG+2 Mg 0 12 24.301 'dipositivemagnesiumcation'

114

115

116

* MMFFBOND.PAR: This file supplies parameters for bond-stretching

117

* interactions.

118

119

* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996

120

121

122

* MMFF BOND PARAMETERS- Rev: 26-OCT-94 Source: MMFF94

123

* C94 = CORE MMFF94 parameter - obtained from ab initio data

124

* X94 = EXTD MMFF94 parameter - fit to additional ab initio data

125

* E94 = r0 from fit to X-ray data, kb from empirical rule

126

* kb vlaues are calculated from the multipling factors in mmff94 EBij

127

* kb1=143.9325*kbij/2 kb2=143.9325*(kbij/2)*cs kb3=143.9325*(kbij/2)*(7/12)*cs*cs

128

* bci bon increment factors from

129

* 14. MMFFCHG.PAR: This file supplies bond-charge-increment parameters used to

130

* construct MMFF94 partial atomic charges.

131

132

code types r0 kb1 kb2 kb3 bci

133

==============================================================================

134

bond 0 C C 1.508 306.432 -612.865 715.009 0.0000

135

bond 0 C Csp2 1.482 326.655 -653.310 762.195 -0.1382

136

bond 0 C C= 1.492 301.539 -603.077 703.590 -0.0610

137

bond 0 C Csp 1.459 338.745 -677.490 790.405 -0.2000

138

bond 0 C HC 1.093 342.991 -685.982 800.313 0.0000

139

bond 0 C O 1.451 365.876 -731.753 853.712 -0.2700

140

bond 0 C N=C 1.458 342.775 -685.550 799.809 -0.2460

141

bond 0 C NC=O 1.436 335.651 -671.301 783.185 -0.3001

142

bond 0 C F 1.360 432.589 -865.178 009.375 -0.3400

143

bond 0 C CL 1.773 214.028 -428.055 499.398 -0.2900

144

bond 0 C BR 1.949 182.003 -364.005 424.673 -0.2300

145

bond 0 C I 2.090 122.774 -245.549 286.474 -0.1900

146

bond 0 C S 1.805 208.198 -416.397 485.796 -0.2300

147

bond 0 C >SN 1.813 204.456 -408.912 477.064 -0.1935

148

bond 0 C SO2 1.772 234.466 -468.932 547.087 -0.1052

149

bond 0 C SI 1.830 206.255 -412.511 481.262 0.0805

150

bond 0 C CR4R 1.504 334.643 -669.286 780.834 0.0000

151

bond 0 C CR3R 1.482 308.447 -616.895 719.710 -0.0950

152

bond 0 C PTET 1.810 214.459 -428.919 500.405 0.0000

153

bond 0 C P 1.830 200.786 -401.572 468.500 -0.1669

154

bond 0 C N+ 1.480 276.638 -553.277 645.489 -0.5030

155

bond 0 C OM 1.307 569.613 1139.226 329.097 -0.4274

156

bond 0 C Car 1.486 356.737 -713.473 832.386 -0.1435

157

bond 0 C NPYL 1.445 440.002 -880.003 026.671 -0.2556

158

bond 0 C NC=C 1.446 354.218 -708.436 826.508 -0.3691

159

bond 0 C CO2M 1.510 275.631 -551.261 643.138 0.1060

160

bond 0 C NC#N 1.472 285.778 -571.556 666.815 -0.3557

161

bond 0 C NO3 1.480 276.638 -553.277 645.489 -0.2402

162

bond 0 C N=O 1.482 274.407 -548.815 640.284 -0.3332

163

bond 0 C N+= 1.461 307.080 -614.160 716.520 -0.3461

164

bond 0 C NCN+ 1.454 334.355 -668.710 780.162 -0.4895

165

bond 0 C NGD+ 1.453 299.811 -599.623 699.560 -0.3276

166

bond 0 C CNN+ 1.461 336.010 -672.021 784.024 -0.1050

167

bond 0 C NPD+ 1.451 311.542 -623.084 726.931 -0.4880

168

bond 0 C NR% 1.424 348.676 -697.353 813.578 -0.2657

169

bond 0 C NM 1.444 320.682 -641.363 748.257 -0.2000

170

bond 0 C C5A 1.471 322.481 -644.962 752.455 -0.1800

171

bond 0 C C5B 1.469 325.144 -650.287 758.668 -0.1810

172

bond 0 C N2OX 1.459 301.395 -602.789 703.254 -0.0990

173

bond 0 C N3OX 1.479 303.482 -606.963 708.124 -0.2560

174

bond 0 C SX 1.801 212.732 -425.464 496.375 -0.5500

175

bond 0 C SO2M 1.839 187.688 -375.376 437.939 -0.0877

176

bond 0 C -P=C 1.858 183.298 -366.596 427.695 -0.2550

177

bond 0 C C5 1.465 330.541 -661.082 771.262 -0.1680

178

bond 0 C CIM+ 1.477 314.708 -629.417 734.320 -0.1440

179

bond 0 C N5+ 1.441 324.712 -649.423 757.661 -0.5140

180

bond 0 Csp2 Csp2 1.333 684.039 1368.078 596.091 0.0000

181

bond 1 Csp2 Csp2 1.430 382.141 -764.282 891.662 0.0000

182

bond 1 Csp2 C= 1.468 328.526 -657.052 766.561 -0.0144

183

bond 0 Csp2 Csp 1.297 686.414 1372.828 601.633 -0.0650

184

bond 1 Csp2 Csp 1.415 407.113 -814.226 949.931 -0.0650

185

bond 0 Csp2 HC 1.083 372.066 -744.131 868.153 0.1500

186

bond 0 Csp2 O 1.373 397.254 -794.507 926.925 -0.0767

187

bond 1 Csp2 N=C 1.360 459.505 -919.009 072.177 -0.1710

188

bond 0 Csp2 NC=O 1.362 455.474 -910.949 062.774 -0.1090

189

bond 0 Csp2 F 1.350 452.164 -904.328 055.049 -0.1495

190

bond 0 Csp2 CL 1.720 243.966 -487.931 569.253 -0.1400

191

bond 0 Csp2 BR 1.854 245.621 -491.242 573.115 -0.1100

192

bond 0 Csp2 I 2.025 148.394 -296.789 346.254 -0.0900

193

bond 0 Csp2 S 1.720 280.381 -560.761 654.221 -0.1010

194

bond 0 Csp2 >SN 1.773 233.674 -467.349 545.240 -0.0560

195

bond 0 Csp2 SO2 1.728 272.680 -545.360 636.254 0.0170

196

bond 0 Csp2 SI 1.811 219.641 -439.282 512.496 0.2290

197

bond 0 Csp2 CR4R 1.465 330.541 -661.082 771.262 0.1160

198

bond 0 Csp2 CR3R 1.448 354.506 -709.011 827.180 0.0400

199

bond 0 Csp2 PTET 1.742 269.873 -539.747 629.705 0.1470

200

bond 0 Csp2 CE4R 1.331 587.676 1175.353 371.245 -0.0310

201

bond 0 Csp2 N+ 1.407 374.728 -749.457 874.366 -0.3560

202

bond 0 Csp2 OM 1.250 744.347 1488.694 736.809 -0.3500

203

bond 1 Csp2 Car 1.449 360.335 -720.670 840.782 0.0284

204

bond 1 Csp2 NPYL 1.368 443.600 -887.200 035.067 0.0310

205

bond 0 Csp2 NC=C 1.370 439.714 -879.428 025.999 -0.1000

206

bond * Csp2 CO2M 1.505 269.586 -539.171 629.033 0.2500

207

bond 0 Csp2 NC#N 1.420 354.650 -709.299 827.516 -0.1910

208

bond * Csp2 NO3 1.430 340.041 -680.081 793.428 -0.2044

209

bond 0 Csp2 N=O 1.325 537.300 1074.600 253.700 -0.2940

210

bond 0 Csp2 NCN+ 1.368 443.600 -887.200 035.067 -0.3410

211

bond 0 Csp2 NGD+ 1.365 449.501 -899.002 048.836 -0.3030

212

bond 0 Csp2 NM 1.336 511.320 1022.640 193.080 -0.0500

213

bond 1 Csp2 C5A 1.400 433.956 -867.913 012.565 -0.0450

214

bond 1 Csp2 C5B 1.411 414.094 -828.188 966.219 -0.0460

215

bond 1 Csp2 N2OX 1.432 337.162 -674.324 786.711 0.0360

216

bond 0 Csp2 SX 1.700 300.747 -601.494 701.743 -0.4500

217

bond 1 Csp2 N5+ 1.361 457.489 -914.979 067.475 -0.3790

218

bond 1 C= C= 1.489 317.947 -635.894 741.876 0.0000

219

bond 1 C= Csp 1.438 369.547 -739.093 862.276 -0.1050

220

bond 0 C= HC 1.101 334.643 -669.286 780.834 0.0600

221

bond 0 C= O 1.355 417.476 -834.952 974.111 -0.1500

222

bond 0 C= O= 1.222 931.963 1863.926 174.580 -0.5700

223

bond 0 C= N=C 1.290 725.204 1450.408 692.142 -0.4500

224

bond 1 C= N=C 1.364 451.444 -902.889 053.370 -0.2110

225

bond 0 C= NC=O 1.369 419.491 -838.983 978.813 -0.0600

226

bond 0 C= F 1.340 472.818 -945.637 103.243 -0.2220

227

bond 0 C= CL 1.715 248.212 -496.423 579.160 -0.2090

228

bond 0 C= S 1.748 254.473 -508.945 593.770 -0.1410

229

bond 0 C= S=C 1.665 340.760 -681.520 795.107 -0.3800

230

bond 0 C= >SN 1.808 207.839 -415.677 484.957 -0.0960

231

bond 0 C= SO2 1.760 244.253 -488.507 569.925 -0.0230

232

bond 0 C= CR4R 1.530 237.345 -474.689 553.804 0.0530

233

bond 0 C= CR3R 1.465 330.541 -661.082 771.262 0.0000

234

bond 0 C= PTET 1.792 227.701 -455.402 531.303 0.1070

235

bond 1 C= CE4R 1.471 322.481 -644.962 752.455 -0.0710

236

bond 0 C= OM 1.237 792.492 1584.985 849.149 -0.3610

237

bond 1 C= Car 1.457 322.985 -645.969 753.631 0.0862

238

bond 1 C= NPYL 1.375 430.214 -860.428 003.833 -0.0090

239

bond 0 C= NC=C 1.370 439.714 -879.428 025.999 -0.0500

240

bond * C= CO2M 1.482 308.447 -616.895 719.710 0.1470

241

bond 0 C= NC#N 1.420 354.650 -709.299 827.516 -0.2363

242

bond * C= NO3 1.440 326.079 -652.158 760.851 -0.1650

243

bond 0 C= NSO 1.398 389.481 -778.963 908.790 -0.4300

244

bond 0 C= O=+ 1.290 616.175 1232.350 437.742 -0.9500

245

bond 0 C= =N= 1.320 549.606 1099.213 282.415 -0.0134

246

bond 0 C= N+= 1.280 743.627 1487.255 735.130 -0.4000

247

bond 1 C= N+= 1.563 199.418 -398.837 465.310 -0.3290

248

bond 0 C= NCN+ 1.422 351.627 -703.254 820.463 -0.3810

249

bond 0 C= NGD+ 1.421 353.138 -706.277 823.990 -0.3430

250

bond 1 C= CNN+ 1.422 395.239 -790.477 922.224 -0.0100

251

bond 1 C= NPD+ 1.409 371.562 -743.123 866.977 -0.3930

252

bond 0 C= NM 1.322 544.641 1089.281 270.828 -0.0300

253

bond 1 C= C5A 1.423 393.511 -787.023 918.193 -0.0850

254

bond 1 C= C5B 1.431 380.558 -761.115 887.968 -0.0860

255

bond 0 C= N2OX 1.304 591.347 1182.693 379.809 -0.0040

256

bond 0 C= =SO 1.639 374.512 -749.025 873.862 -0.3190

257

bond 0 C= -P=C 1.710 301.611 -603.221 703.758 -0.2474

258

bond 1 C= C5 1.413 410.567 -821.135 957.991 -0.0730

259

bond 1 C= CIM+ 1.375 483.541 -967.082 128.263 -0.0490

260

bond 0 Csp Csp 1.200 094.319 2188.638 553.411 0.0000

261

bond 0 Csp HC 1.065 412.079 -824.157 961.517 0.1770

262

bond 0 Csp O 1.328 517.653 1035.306 207.858 -0.0430

263

bond 0 Csp O= 1.176 073.449 2146.897 504.713 -0.4870

264

bond 0 Csp N=C 1.172 121.882 2243.764 617.724 -0.3000

265

bond 1 Csp N=C 1.338 506.714 1013.429 182.334 -0.1060

266

bond 0 Csp NC=O 1.345 491.098 -982.195 145.895 -0.0440

267

bond 0 Csp S 1.690 311.614 -623.228 727.099 -0.0360

268

bond 0 Csp CR4R 1.436 372.641 -745.282 869.496 0.1810

269

bond 0 Csp CR3R 1.426 388.618 -777.236 906.775 0.1050

270

bond 0 Csp CE4R 1.282 735.999 1471.998 717.331 0.0340

271

bond 1 Csp Car 1.424 391.856 -783.712 914.331 0.0730

272

bond 0 Csp NSP 1.160 193.344 2386.689 784.470 -0.5571

273

bond 0 Csp NC#N 1.341 499.950 -999.899 166.549 -0.1260

274

bond 1 Csp C5A 1.416 405.386 -810.772 945.900 0.0200

275

bond 1 Csp C5B 1.422 395.239 -790.477 922.224 0.0190

276

bond 0 HC SI 1.485 162.212 -324.424 378.494 0.2000

277

bond 0 HC CR4R 1.093 349.180 -698.360 814.754 0.0000

278

bond 0 HC CR3R 1.082 373.577 -747.154 871.679 -0.1000

279

bond 0 HC CE4R 1.086 372.497 -744.995 869.160 -0.1500

280

bond 0 HC Car 1.084 381.853 -763.706 890.990 -0.1500

281

bond 0 HC CO2M 1.144 234.322 -468.644 546.752 0.2203

282

bond 0 HC CNN+ 1.076 405.386 -810.772 945.900 -0.1500

283

bond 0 HC C5A 1.080 398.045 -796.091 928.772 -0.1500

284

bond 0 HC C5B 1.080 396.246 -792.492 924.574 -0.1500

285

bond 0 HC C5 1.080 396.246 -792.492 924.574 -0.1500

286

bond 0 HC CIM+ 1.076 405.386 -810.772 945.900 -0.1500

287

bond 0 O O 1.449 294.198 -588.396 686.462 0.0000

288

bond 0 O N 1.450 364.077 -728.155 849.514 -0.1000

289

bond 0 O N=C 1.395 323.200 -646.401 754.134 -0.0630

290

bond 0 O NC=O 1.410 430.502 -861.004 004.505 0.0355

291

bond 0 O S 1.661 342.343 -684.687 798.801 0.0070

292

bond 0 O >SN 1.608 415.893 -831.786 970.417 0.0520

293

bond 0 O SO2 1.630 383.292 -766.584 894.349 0.1837

294

bond 0 O SI 1.660 335.435 -670.869 782.681 0.2974

295

bond 0 O CR4R 1.433 404.666 -809.332 944.221 0.2579

296

bond 0 O HO 0.972 560.905 1121.810 308.778 0.4000

297

bond 0 O CR3R 1.433 327.878 -655.756 765.049 0.1480

298

bond 0 O HOCO 0.981 532.766 1065.532 243.121 0.5000

299

bond 0 O PTET 1.630 377.319 -754.638 880.411 0.2712

300

bond 0 O P 1.618 394.447 -788.894 920.376 0.1010

301

bond 0 O HOCC 0.973 564.143 1128.287 316.335 0.4500

302

bond 0 O CE4R 1.271 673.532 1347.064 571.575 0.0770

303

bond 0 O HOS 0.986 514.055 1028.110 199.461 0.5000

304

bond 0 O Car 1.376 404.019 -808.037 942.710 0.0825

305

bond 0 O NPYL 1.388 333.132 -666.264 777.307 0.1390

306

bond 0 O NC=C 1.389 331.692 -663.385 773.949 -0.0210

307

bond 0 O CO2M 1.342 486.060 -972.120 134.140 0.2950

308

bond 0 O NC#N 1.426 283.331 -566.662 661.106 -0.0830

309

bond 0 O NO3 1.404 310.966 -621.932 725.588 -0.0090

310

bond 0 O N+= 1.365 368.251 -736.503 859.253 -0.1810

311

bond 0 O NCN+ 1.381 343.423 -686.846 801.320 -0.2330

312

bond 0 O CNN+ 1.330 512.975 1025.951 196.943 0.1380

313

bond 0 O NPD+ 1.380 344.862 -689.725 804.679 -0.2450

314

bond 0 O C5A 1.324 527.081 1054.162 229.855 0.0630

315

bond 0 O C5B 1.345 479.583 -959.166 119.027 0.0620

316

bond 0 O= >SN 1.500 631.144 1262.288 472.669 0.5000

317

bond 0 O= N=O 1.235 671.373 1342.746 566.537 0.1618

318

bond 0 O= =SO 1.490 656.980 1313.960 532.953 0.5000

319

bond 0 N N 1.420 234.898 -469.796 548.095 0.0000

320

bond 0 N N=C 1.342 329.677 -659.355 769.247 -0.0530

321

bond 0 N NC=O 1.378 281.316 -562.632 656.404 0.0090

322

bond 0 N CL 1.761 242.598 -485.196 566.063 -0.0510

323

bond 0 N S 1.652 292.183 -584.366 681.760 0.0170

324

bond 0 N >SN 1.663 280.740 -561.481 655.061 0.0620

325

bond 0 N SI 1.700 306.144 -612.289 714.337 0.3470

326

bond 0 N CR4R 1.456 367.532 -735.063 857.574 0.2096

327

bond 0 N CR3R 1.457 303.913 -607.827 709.131 0.1580

328

bond 0 N HN 1.019 467.061 -934.122 089.809 0.3600

329

bond 0 N PTET 1.660 333.132 -666.264 777.307 0.2679

330

bond 0 N P 1.699 289.808 -579.616 676.219 0.1110

331

bond 0 N N+ 1.386 271.673 -543.345 633.903 -0.2380

332

bond 0 N NPYL 1.408 247.204 -494.408 576.809 0.1490

333

bond 0 N NC=C 1.390 266.995 -533.990 622.988 -0.0110

334

bond 0 N NC#N 1.374 286.210 -572.420 667.823 -0.0730

335

bond 0 N NO3 1.358 307.080 -614.160 716.520 -0.0070

336

bond 0 N N=O 1.301 397.182 -794.363 926.757 -0.1760

337

bond 0 N NCN+ 1.360 304.345 -608.691 710.139 -0.2230

338

bond 0 N NGD+ 1.373 287.505 -575.010 670.845 -0.1850

339

bond 0 N=C N=C 1.243 522.187 1044.374 218.437 0.0000

340

bond 1 N=C N=C 1.384 274.047 -548.095 639.444 0.0000

341

bond 0 N=C NC=O 1.347 322.409 -644.818 752.287 0.0620

342

bond 0 N=C CL 1.739 261.597 -523.195 610.394 0.0020

343

bond 0 N=C S 1.671 272.824 -545.648 636.589 0.0700

344

bond 0 N=C SO2 1.626 321.329 -642.659 749.768 0.1880

345

bond 0 N=C SI 1.741 265.340 -530.679 619.126 0.4000

346

bond 0 N=C CR4R 1.447 316.723 -633.447 739.021 0.2870

347

bond 0 N=C PTET 1.619 387.106 -774.213 903.248 0.3180

348

bond 0 N=C HN=C 1.026 448.350 -896.699 046.149 0.4000

349

bond 0 N=C N+ 1.423 231.947 -463.894 541.210 -0.1850

350

bond 0 N=C OM 1.366 366.668 -733.336 855.559 -0.1500

351

bond 1 N=C Car 1.393 397.901 -795.803 928.437 0.1790

352

bond 1 N=C NPYL 1.337 337.162 -674.324 786.711 0.2020

353

bond 0 N=C NC=C 1.352 315.356 -630.712 735.831 0.0420

354

bond 0 N=C CO2M 1.388 406.609 -813.219 948.755 0.3580

355

bond 0 N=C NO3 1.329 349.540 -699.080 815.594 0.0460

356

bond 0 N=C =N= 1.242 524.706 1049.412 224.314 0.3179

357

bond 0 N=C N+= 1.323 359.184 -718.367 838.095 -0.1180

358

bond 0 N=C NCN+ 1.383 275.271 -550.542 642.299 -0.1700

359

bond 0 N=C NGD+ 1.341 331.189 -662.377 772.774 -0.1320

360

bond 1 N=C CNN+ 1.345 491.098 -982.195 145.895 0.2010

361

bond 0 N=C NM 1.334 341.768 -683.535 797.458 0.1810

362

bond 1 N=C C5A 1.345 491.098 -982.195 145.895 0.1260

363

bond 1 N=C C5B 1.396 392.792 -785.584 916.514 0.1250

364

bond 0 N=C N2OX 1.258 485.916 -971.832 133.804 0.2070

365

bond 1 N=C C5 1.351 478.144 -956.288 115.669 0.1380

366

bond 1 N=C N5+ 1.378 281.316 -562.632 656.404 -0.2080

367

bond 0 NC=O NC=O 1.374 286.210 -572.420 667.823 0.0000

368

bond 0 NC=O BR 1.878 223.815 -447.630 522.235 0.0060

369

bond 0 NC=O I 2.029 141.558 -283.115 330.301 0.0360

370

bond 0 NC=O S 1.686 258.575 -517.149 603.341 0.0080

371

bond 0 NC=O >SN 1.661 282.827 -565.655 659.931 0.0530

372

bond 0 NC=O CR4R 1.456 305.137 -610.274 711.986 0.2250

373

bond 0 NC=O CR3R 1.418 357.672 -715.345 834.569 0.1490

374

bond 0 NC=O PTET 1.714 274.911 -549.822 641.459 0.2560

375

bond 0 NC=O P 1.727 262.749 -525.498 613.080 0.1020

376

bond 0 NC=O HN2 1.015 479.511 -959.022 118.859 0.3700

377

bond 0 NC=O N+ 1.375 284.986 -569.973 664.968 -0.2470

378

bond 0 NC=O OM 1.375 352.491 -704.981 822.478 -0.2120

379

bond 0 NC=O Car 1.395 394.519 -789.038 920.544 0.1170

380

bond 0 NC=O NPYL 1.352 315.356 -630.712 735.831 0.1400

381

bond 0 NC=O NC=C 1.382 276.422 -552.845 644.986 -0.0200

382

bond 0 NC=O CO2M 1.325 537.300 1074.600 253.700 0.2960

383

bond 0 NC=O NO3 1.402 253.609 -507.218 591.754 -0.0160

384

bond 0 NC=O C5A 1.369 441.657 -883.314 030.533 0.0640

385

bond 0 NC=O C5B 1.376 428.343 -856.686 999.467 0.0630

386

bond 0 F CR4R 1.348 456.194 -912.388 064.453 0.2980

387

bond 0 F CR3R 1.389 381.133 -762.267 889.311 0.2317

388

bond 0 F PTET 1.583 433.165 -866.330 010.718 0.3290

389

bond 0 F P 1.575 446.479 -892.957 041.783 0.1750

390

bond 0 F Car 1.342 468.572 -937.145 093.335 0.1900

391

bond 0 F NC=C 1.440 301.323 -602.645 703.086 0.0530

392

bond 0 CL S 2.031 214.315 -428.631 500.069 0.0680

393

bond 0 CL SO2 2.051 202.081 -404.162 471.523 0.1860

394

bond 0 CL SI 2.050 204.240 -408.480 476.561 0.3701

395

bond 0 CL CR4R 1.751 205.752 -411.503 480.087 0.2900

396

bond 0 CL CR3R 1.750 219.929 -439.858 513.167 0.2273

397

bond 0 CL PTET 2.023 220.433 -440.865 514.343 0.3160

398

bond 0 CL P 2.100 176.173 -352.347 411.071 0.2112

399

bond 0 CL Car 1.721 243.102 -486.204 567.238 0.1770

400

bond 0 CL NC=C 1.731 268.938 -537.876 627.522 0.0400

401

bond 0 CL CNN+ 1.694 267.283 -534.565 623.660 0.1990

402

bond 0 CL C5A 1.718 245.621 -491.242 573.115 0.1240

403

bond 0 CL C5B 1.699 262.605 -525.210 612.745 0.1230

404

bond 0 BR CR4R 1.920 199.131 -398.261 464.638 0.2190

405

bond 0 BR CR3R 1.902 210.717 -421.434 491.673 0.1430

406

bond 0 BR Car 1.891 218.130 -436.259 508.969 0.1110

407

bond 0 BR C5B 1.891 218.130 -436.259 508.969 0.0570

408

bond 0 I CR4R 2.332 63.618 -127.236 148.442 0.1890

409

bond 0 I Car 2.075 128.172 -256.344 299.068 0.0810

410

bond 0 S S 2.050 182.147 -364.293 425.009 0.0000

411

bond 0 S SO2 2.094 159.333 -318.667 371.778 0.1180

412

bond 0 S SI 2.146 145.516 -291.032 339.537 0.3300

413

bond 0 S CR4R 1.822 198.411 -396.822 462.959 0.2170

414

bond 0 S CR3R 1.727 273.616 -547.231 638.437 0.1410

415

bond 0 S PTET 2.112 166.890 -333.779 389.409 0.2480

416

bond 0 S P 2.106 169.768 -339.537 396.126 0.0940

417

bond 0 S CE4R 1.731 269.873 -539.747 629.705 0.0700

418

bond 0 S Car 1.765 256.560 -513.119 598.639 0.1015

419

bond 0 S NC=C 1.666 277.718 -555.436 648.008 -0.0280

420

bond 0 S NC#N 1.717 231.803 -463.607 540.874 -0.0900

421

bond 0 S CNN+ 1.713 287.361 -574.722 670.510 0.1310

422

bond 0 S C5A 1.733 268.002 -536.005 625.339 0.0560

423

bond 0 S C5B 1.747 255.336 -510.673 595.785 0.0550

424

bond 0 S HP 1.341 288.873 -577.745 674.036 0.1800

425

bond 0 >SN CR4R 1.865 172.503 -345.006 402.507 0.1720

426

bond 0 >SN CR3R 1.844 184.665 -369.331 430.886 0.0960

427

bond 0 >SN Car 1.787 222.951 -445.903 520.220 0.0640

428

bond 0 >SN NC#N 1.601 352.635 -705.269 822.814 -0.1350

429

bond 0 SO2 CR4R 1.780 228.277 -456.554 532.646 0.0990

430

bond 0 SO2 CR3R 1.822 198.411 -396.822 462.959 0.0230

431

bond 0 SO2 OX 1.450 773.493 1546.987 804.818 -0.6500

432

bond 0 SO2 Car 1.770 236.121 -472.243 550.950 -0.0090

433

bond 0 SO2 NPYL 1.693 252.170 -504.339 588.396 0.0140

434

bond 0 SO2 NC#N 1.710 237.561 -475.121 554.308 -0.1380

435

bond 0 SO2 NSO 1.540 445.183 -890.366 038.761 -0.5895

436

bond 0 SO2 NCN+ 1.628 318.954 -637.909 744.227 -0.3580

437

bond 0 SO2 NPD+ 1.783 184.809 -369.619 431.222 -0.3700

438

bond 0 SO2 NM 1.570 396.534 -793.068 925.246 0.2099

439

bond 0 SO2 C5A 1.749 253.609 -507.218 591.754 -0.0620

440

bond 0 SO2 C5B 1.723 277.502 -555.004 647.504 -0.0630

441

bond 0 SO2 CIM+ 1.702 298.660 -597.320 696.873 -0.0260

442

bond 0 SI CR4R 1.900 164.659 -329.318 384.204 -0.1130

443

bond 0 SI Car 1.809 221.080 -442.161 515.854 -0.2210

444

bond 0 SI NC=C 1.686 321.689 -643.378 750.608 -0.3580

445

bond 0 SI C5A 1.795 231.659 -463.319 540.539 -0.2740

446

bond 0 SI -P=C 2.226 115.146 -230.292 268.674 -0.3490

447

bond 0 CR4R CR4R 1.526 263.612 -527.225 615.096 0.0000

448

bond 0 CR4R CR3R 1.484 305.929 -611.857 713.833 -0.0760

449

bond 0 CR4R PTET 1.838 195.604 -391.209 456.410 0.0310

450

bond 0 CR4R P 1.853 186.249 -372.497 434.580 -0.1230

451

bond 0 CR4R CE4R 1.507 286.210 -572.420 667.823 -0.1380

452

bond 0 CR4R N+ 1.460 300.171 -600.342 700.400 -0.4720

453

bond 0 CR4R Car 1.516 269.154 -538.308 628.025 -0.1080

454

bond 0 CR4R NC=C 1.427 344.287 -688.573 803.335 -0.2450

455

bond 0 CR4R CO2M 1.482 308.447 -616.895 719.710 0.0710

456

bond 0 CR4R NC#N 1.487 268.938 -537.876 627.522 -0.3070

457

bond 0 CR4R NO3 1.480 276.638 -553.277 645.489 -0.2410

458

bond 0 CR3R CR3R 1.499 285.634 -571.268 666.479 0.0000

459

bond 0 CR3R CE4R 1.513 272.392 -544.785 635.582 -0.0710

460

bond 0 CR3R N+ 1.464 295.278 -590.555 688.981 -0.3960

461

bond 0 CR3R Car 1.471 322.481 -644.962 752.455 -0.0320

462

bond 0 CR3R NC=C 1.459 301.395 -602.789 703.254 -0.1690

463

bond 0 CR3R CO2M 1.441 364.941 -729.882 851.529 0.1470

464

bond 0 CR3R NC#N 1.466 292.903 -585.805 683.439 -0.2310

465

bond 0 CR3R NO3 1.452 310.247 -620.493 723.909 -0.1650

466

bond 0 HN NPYL 1.012 511.824 1023.648 194.256 -0.2700

467

bond 0 HN NM 1.026 456.194 -912.388 064.453 -0.4000

468

bond 0 HN N2OX 1.019 475.697 -951.394 109.959 -0.2920

469

bond 0 HN N3OX 1.038 424.529 -849.058 990.567 -0.3600

470

bond 0 PTET PTET 2.253 108.957 -217.914 254.233 0.0000

471

bond 0 PTET OX 1.510 597.032 1194.064 393.075 -0.7000

472

bond 0 PTET Car 1.755 258.071 -516.142 602.166 -0.1390

473

bond 0 PTET NPYL 1.676 314.493 -628.985 733.816 -0.1160

474

bond 0 PTET NC=C 1.660 333.132 -666.264 777.307 -0.2760

475

bond 0 PTET NC#N 1.762 232.955 -465.910 543.561 -0.3380

476

bond 0 PTET CNN+ 1.699 313.485 -626.970 731.465 -0.1170

477

bond 0 PTET C5A 1.745 267.067 -534.134 623.156 -0.1920

478

bond 0 PTET HP 1.411 215.971 -431.941 503.932 -0.0362

479

bond 0 PTET SX 1.950 269.442 -538.883 628.697 -0.6773

480

bond 0 P P 2.279 101.760 -203.521 237.441 0.0000

481

bond 0 P N+ 1.748 244.325 -488.651 570.093 -0.3490

482

bond 0 P Car 1.788 230.796 -461.592 538.523 0.0150

483

bond 0 P NC=C 1.646 350.476 -700.951 817.776 -0.1220

484

bond 0 P HP 1.415 212.948 -425.896 496.879 0.0960

485

bond 0 HN2 NC=C 1.018 473.250 -946.500 104.250 -0.4000

486

bond 0 HN2 NC#N 1.028 450.869 -901.737 052.027 -0.4200

487

bond 0 HN2 NSO 1.024 461.520 -923.039 076.879 -0.4000

488

bond 0 CE4R CE4R 1.343 689.365 1378.729 608.518 0.0000

489

bond 1 CE4R CE4R 1.428 385.379 -770.759 899.218 0.0000

490

bond 0 CE4R NC=C 1.298 607.899 1215.798 418.431 -0.0980

491

bond 1 CE4R N2OX 1.404 379.550 -759.100 885.617 0.0670

492

bond 0 HOH OH2 0.969 567.094 1134.188 323.219 -0.4300

493

bond 0 OX CO2M 1.261 702.103 1404.205 638.240 0.6500

494

bond 0 OX NO3 1.233 677.922 1355.844 581.818 0.5200

495

bond 0 OX N2OX 1.269 570.404 1140.809 330.944 0.6330

496

bond 0 OX N3OX 1.348 316.508 -633.015 738.518 0.7500

497

bond 0 OX NPOX 1.261 438.850 -877.700 023.984 0.7500

498

bond 0 OX SO2M 1.510 606.460 1212.919 415.072 0.3500

499

bond 0 OX CL04 1.450 766.297 1532.593 788.025 0.4500

500

bond 0 OX N5OX 1.252 618.478 1236.956 443.115 0.6330

501

bond 0 N+ HN+ 1.028 443.528 -887.056 034.899 0.4500

502

bond 0 N+ Car 1.450 312.837 -625.675 729.954 0.3640

503

bond 0 N+ NC#N 1.351 316.723 -633.447 739.021 0.1650

504

bond 0 OM Car 1.262 702.894 1405.789 640.087 0.3290

505

bond 0 OM C5A 1.207 918.289 1836.579 142.675 0.2760

506

bond 0 HN+ N+= 1.022 469.868 -939.735 096.358 -0.4000

507

bond 0 HN+ NCN+ 1.014 485.340 -970.681 132.461 -0.4500

508

bond 0 HN+ NGD+ 1.017 467.061 -934.122 089.809 -0.4500

509

bond 0 HN+ NPD+ 1.019 475.697 -951.394 109.959 -0.4570

510

bond 0 HN+ N5+ 1.016 502.324 1004.649 172.090 -0.4500

511

bond 0 Car Car 1.374 401.068 -802.136 935.825 0.0000

512

bond 1 Car Car 1.436 372.641 -745.282 869.496 0.0000

513

bond 0 Car NPYD 1.333 412.870 -825.741 963.364 -0.3100

514

bond 0 Car NPYL 1.375 430.214 -860.428 003.833 0.0230

515

bond 1 Car NPYL 1.388 406.609 -813.219 948.755 0.0230

516

bond 0 Car NC=C 1.398 443.888 -887.776 035.738 -0.1000

517

bond * Car CO2M 1.468 326.511 -653.022 761.859 0.1790

518

bond 0 Car NC#N 1.428 342.847 -685.694 799.977 -0.1990

519

bond * Car NO3 1.431 338.601 -677.202 790.069 -0.1330

520

bond 0 Car N=O 1.367 445.543 -891.086 039.600 -0.3020

521

bond 0 Car NCN+ 1.352 476.057 -952.113 110.799 -0.3490

522

bond 0 Car NGD+ 1.414 363.789 -727.579 848.842 -0.3110

523

bond 1 Car CNN+ 1.440 366.452 -732.904 855.055 0.0220

524

bond 0 Car NPD+ 1.326 534.853 1069.706 247.991 -0.3610

525

bond 1 Car NPD+ 1.414 363.789 -727.579 848.842 -0.3610

526

bond * Car NR% 1.385 411.935 -823.870 961.181 -0.1380

527

bond 0 Car NM 1.335 513.623 1027.246 198.454 0.0020

528

bond 0 Car C5A 1.372 438.634 -877.269 023.480 0.0000

529

bond 1 Car C5A 1.436 372.641 -745.282 869.496 -0.0530

530

bond 0 Car C5B 1.379 443.384 -886.768 034.563 0.0000

531

bond 1 Car C5B 1.432 378.902 -757.805 884.105 -0.0540

532

bond 1 Car N2OX 1.430 340.041 -680.081 793.428 0.0280

533

bond 0 Car NPOX 1.352 388.330 -776.660 906.103 -0.0895

534

bond 0 Car C5 1.375 483.541 -967.082 128.263 -0.0410

535

bond 0 Car N5+ 1.471 286.929 -573.859 669.502 -0.3870

536

bond 1 Car N5+ 1.440 326.079 -652.158 760.851 -0.3870

537

bond 0 NPYD NPYD 1.246 359.975 -719.950 839.942 0.0000

538

bond 0 NPYD C5A 1.330 525.282 1050.563 225.657 0.2570

539

bond 0 NPYD C5B 1.340 502.180 1004.361 171.754 0.2560

540

bond 0 NPYD NPOX 1.321 362.422 -724.844 845.651 0.3380

541

bond 0 NPYD C5 1.366 447.486 -894.972 044.134 0.2690

542

bond 0 NPYL NC=C 1.367 295.134 -590.267 688.645 -0.1600

543

bond 0 NPYL NO3 1.402 253.609 -507.218 591.754 -0.1560

544

bond 0 NPYL C5A 1.364 453.459 -906.919 058.072 -0.1516

545

bond 1 NPYL C5A 1.369 441.657 -883.314 030.533 -0.0760

546

bond 0 NPYL C5B 1.361 457.489 -914.979 067.475 -0.0770

547

bond 1 NPYL C5B 1.395 394.519 -789.038 920.544 -0.0770

548

bond 0 NPYL N5A 1.339 396.750 -793.500 925.750 -0.4180

549

bond 0 NPYL C5 1.369 441.657 -883.314 030.533 -0.0640

550

bond 0 NC=C NC=C 1.359 305.713 -611.425 713.329 0.0000

551

bond 0 NC=C NO3 1.356 309.815 -619.629 722.901 0.0040

552

bond 0 NC=C N=O 1.335 340.184 -680.369 793.764 -0.1650

553

bond 0 NC=C N+= 1.256 490.594 -981.188 144.719 -0.1600

554

bond 0 NC=C C5A 1.348 484.549 -969.098 130.614 0.0840

555

bond 0 NC=C C5B 1.351 478.144 -956.288 115.669 0.0830

556

bond 0 NC=C C5 1.378 424.601 -849.202 990.735 0.0960

557

bond * CO2M CO2M 1.443 361.918 -723.837 844.476 0.0000

558

bond 0 CO2M NCN+ 1.391 401.356 -802.712 936.497 -0.5280

559

bond 0 CO2M NM 1.335 513.623 1027.246 198.454 -0.1770

560

bond 0 CO2M SX 1.678 325.215 -650.431 758.836 -0.5000

561

bond * CO2M CIM+ 1.434 375.808 -751.616 876.885 -0.1960

562

bond 0 NSP NR% 1.087 167.508 2335.017 724.186 0.4920

563

bond 0 NC#N NC#N 1.361 303.050 -606.100 707.116 0.0000

564

bond 0 NC#N NO3 1.390 266.995 -533.990 622.988 0.0660

565

bond 0 NC#N C5B 1.399 387.826 -775.652 904.928 0.1450

566

bond 0 Sthi C5A 1.717 258.287 -516.574 602.669 0.0400

567

bond 0 Sthi N5A 1.684 242.814 -485.628 566.566 -0.2207

568

bond 0 Sthi C5 1.734 267.067 -534.134 623.156 0.0690

569

bond 0 Sthi CIM+ 1.719 281.388 -562.776 656.572 0.0930

570

bond * NO3 C5A 1.411 368.395 -736.790 859.589 0.0800

571

bond * NO3 C5B 1.413 365.301 -730.601 852.368 0.0790

572

bond * NO3 C5 1.385 411.935 -823.870 961.181 0.0920

573

bond 0 NAZT =N= 1.140 877.413 1754.825 047.296 0.3700

574

bond 0 O+ HO+ 0.991 490.234 -980.468 143.880 0.5673

575

bond 0 O=+ HO=+ 0.987 510.960 1021.921 192.241 0.5000

576

bond 0 NCN+ CNN+ 1.319 520.100 1040.200 213.567 0.3544

577

bond 0 NCN+ NM 1.374 286.210 -572.420 667.823 0.3510

578

bond 0 NCN+ C5B 1.393 397.901 -795.803 928.437 0.2950

579

bond 0 NCN+ CIM+ 1.324 539.747 1079.494 259.409 0.3320

580

bond 0 NGD+ CNN+ 1.383 297.724 -595.449 694.690 0.4000

581

bond 0 NGD+ C5A 1.378 424.601 -849.202 990.735 0.2580

582

bond 0 NGD+ CIM+ 1.357 465.622 -931.243 086.450 0.2700

583

bond 1 CNN+ C5A 1.426 388.618 -777.236 906.775 -0.0750

584

bond 1 CNN+ C5B 1.438 369.547 -739.093 862.276 -0.0760

585

bond 0 NPD+ C5A 1.346 488.939 -977.877 140.857 0.3080

586

bond 0 NPD+ C5B 1.368 443.600 -887.200 035.067 0.3070

587

bond 0 Oar C5A 1.360 416.469 -832.937 971.760 0.1400

588

bond 0 Oar N5A 1.388 342.271 -684.543 798.633 -0.1209

589

bond 0 Oar C5 1.364 440.937 -881.874 028.853 0.1690

590

bond 0 Oar CIM+ 1.332 508.370 1016.739 186.196 0.1930

591

bond 0 Oar N5OX 1.431 277.430 -554.860 647.336 0.2380

592

bond 0 C% NR% 1.170 133.396 2266.793 644.592 0.3700

593

bond 0 NM C5A 1.341 499.950 -999.899 166.549 -0.0550

594

bond 0 NM C5B 1.364 451.444 -902.889 053.370 -0.0560

595

bond 1 C5A C5A 1.412 412.295 -824.589 962.021 0.0000

596

bond 0 C5A C5B 1.377 512.256 1024.512 195.263 0.0000

597

bond 0 C5A N5B 1.313 599.191 1198.382 398.112 -0.3381

598

bond 0 C5A SX 1.679 324.064 -648.128 756.149 -0.4000

599

bond 0 C5A C5 1.352 534.997 1069.994 248.327 0.0120

600

bond 0 C5A N5+ 1.316 559.753 1119.507 306.091 -0.3340

601

bond 0 C5B C5B 1.418 310.390 -620.781 724.244 0.0000

602

bond 1 C5B C5B 1.448 354.506 -709.011 827.180 0.0000

603

bond 0 C5B N5A 1.335 594.297 1188.595 386.694 -0.2888

604

bond 0 C5B N5B 1.369 320.682 -641.363 748.257 -0.2272

605

bond 0 C5B C5 1.422 395.239 -790.477 922.224 0.0130

606

bond 0 C5B N5+ 1.381 419.131 -838.263 977.973 -0.3330

607

bond 0 C5B N5OX 1.346 488.939 -977.877 140.857 0.0820

608

bond 0 N5A N5B 1.323 521.252 1042.503 216.254 0.0000

609

bond 0 N5A C5 1.298 607.899 1215.798 418.431 0.3070

610

bond 0 N5A N5+ 1.313 375.880 -751.759 877.053 -0.0390

611

bond 0 N5A N5OX 1.297 404.594 -809.189 944.053 0.3760

612

bond 0 N5B N5B 1.368 278.797 -557.595 650.527 0.0000

613

bond 0 N5B C5 1.360 459.505 -919.009 072.177 0.2990

614

bond 0 N5B N5+ 1.375 284.986 -569.973 664.968 -0.0470

615

bond 0 N2OX N2OX 1.280 437.915 -875.829 021.801 0.0000

616

bond 0 HP -P=C 1.423 205.248 -410.495 478.911 -0.0958

617

bond 0 SX SO2M 2.035 189.127 -378.255 441.297 0.4500

618

bond 0 N5M N5M 1.357 308.447 -616.895 719.710 0.0000

619

bond 0 N5M C5 1.345 491.098 -982.195 145.895 0.4000

620

bond 0 C5 C5 1.374 401.068 -802.136 935.825 0.0000

621

bond 0 C5 N5 1.287 639.780 1279.560 492.820 -0.3030

622

bond 0 C5 N5+ 1.381 363.142 -726.283 847.331 -0.3500

623

bond 0 N5 N5 1.269 461.160 -922.319 076.039 0.0000

624

bond 0 N5 N5+ 1.356 309.815 -619.629 722.901 -0.0430

625

bond 0 CIM+ N5+ 1.335 592.786 1185.572 383.167 -0.4000

626

627

628

* MMFFSTBN.PAR:: This file supplies parameters for stretch-bend interactions.

629

630

* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996

631

632

633

* MMFF STRETCH-BEND PARAMETERS- Rev: 23-FEB-93 Source: MMFF94

634

* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's

635

* X94 - EXTD MMFF94 parameter, also from fits to HF/6-31G* 2nd D's

636

637

code types kbIJK kbKJI

638

==============================================================================

639

strbnd 0 C C C 14.82507 14.82507

640

strbnd 0 C C Csp2 9.78743 14.17737

641

strbnd 0 C C C= 15.18490 6.62091

642

strbnd 0 C C HC 16.33636 5.03765

643

strbnd 0 C C O 12.45018 30.00997

644

strbnd 0 C C N 9.78743 20.29451

645

strbnd 0 C C NC=O 13.45771 24.32463

646

strbnd 0 C C F 15.04097 45.55471

647

strbnd 0 C C CL 12.66608 27.77902

648

strbnd 0 C C S 10.00332 15.61670

649

strbnd 0 C C N+ 16.98406 31.37733

650

strbnd 0 C C Car 10.93889 18.71125

651

strbnd 0 C C NPYL 10.36316 42.81999

652

strbnd 0 C C CO2M 8.77990 3.67028

653

strbnd 0 C C NGD+ 18.85519 32.45683

654

strbnd 0 C C N3OX 13.38574 8.99580

655

strbnd 0 Csp2 C Csp2 20.29451 20.29451

656

strbnd 0 Csp2 C C= 14.82507 1.58326

657

strbnd 0 Csp2 C HC 16.84013 6.33304

658

strbnd 0 Csp2 C O 13.16984 27.85098

659

strbnd 0 Csp2 C N 15.40080 26.12379

660

strbnd 0 C= C HC 11.29872 8.27613

661

strbnd 0 C= C O -2.59079 32.81666

662

strbnd 0 C= C NC=O 2.73472 14.03344

663

strbnd 0 HC C HC 8.27613 8.27613

664

strbnd 0 HC C O 0.93556 31.37733

665

strbnd 0 HC C N 1.94309 25.76396

666

strbnd 0 HC C N=C 2.87865 30.08194

667

strbnd 0 HC C NC=O 3.09455 18.78322

668

strbnd 0 HC C F 0.21590 32.52880

669

strbnd 0 HC C CL -1.29539 27.34722

670

strbnd 0 HC C S 1.29539 18.35142

671

strbnd 0 HC C SO2 8.70793 15.68867

672

strbnd 0 HC C CR4R 4.96568 23.53300

673

strbnd 0 HC C CR3R 3.95815 19.21502

674

strbnd 0 HC C N+ -0.21590 24.61250

675

strbnd 0 HC C Car 5.32551 20.65435

676

strbnd 0 HC C NPYL 6.62091 43.68358

677

strbnd 0 HC C NC=C 1.65523 24.10873

678

strbnd 0 HC C CO2M 6.69287 8.49203

679

strbnd 0 HC C N+= 1.15146 24.68446

680

strbnd 0 HC C NCN+ 2.15899 28.57065

681

strbnd 0 HC C NGD+ 2.23096 27.63508

682

strbnd 0 HC C N3OX 2.95062 15.54473

683

strbnd 0 O C O 23.02924 23.02924

684

strbnd 0 O C Car 22.30957 11.51462

685

strbnd 0 F C F 42.17229 42.17229

686

strbnd 0 CL C CL 36.55891 36.55891

687

strbnd 0 C Csp2 C 17.99159 17.99159

688

strbnd 0 C Csp2 Csp2 14.60917 14.89704

689

strbnd 2 C Csp2 Csp2 15.97653 19.35895

690

strbnd 2 C Csp2 C= 17.55979 21.01418

691

strbnd 0 C Csp2 HC 15.47277 9.21169

692

strbnd 2 C Csp2 Car 17.70373 18.71125

693

strbnd 1 Csp2 Csp2 Csp2 17.99159 15.76063

694

strbnd 2 Csp2 Csp2 C= 11.15479 8.06023

695

strbnd 0 Csp2 Csp2 HC 14.89704 11.29872

696

strbnd 1 Csp2 Csp2 HC 19.21502 11.44265

697

strbnd 0 Csp2 Csp2 O 8.49203 41.45263

698

strbnd 2 Csp2 Csp2 Car 10.29119 12.37821

699

strbnd 0 Csp2 Csp2 NC=C 20.79828 28.06688

700

strbnd 0 Csp2 Csp2 CO2M 13.74558 -3.38242

701

strbnd 1 C= Csp2 HC 18.99912 11.22675

702

strbnd 0 HC Csp2 HC 10.07529 10.07529

703

strbnd 0 HC Csp2 O 15.32884 36.12711

704

strbnd 2 HC Csp2 Car 11.01085 20.72631

705

strbnd 0 HC Csp2 NC=C 5.03765 33.32043

706

strbnd 0 HC Csp2 CO2M 13.74558 0.35983

707

strbnd 0 C C= C 25.76396 25.76396

708

strbnd 2 C C= Csp2 17.70373 29.43424

709

strbnd 2 C C= C= 21.80581 10.43512

710

strbnd 0 C C= HC 23.10120 13.16984

711

strbnd 0 C C= O 24.32463 52.67938

712

strbnd 0 C C= O= 11.08282 61.60321

713

strbnd 0 C C= NC=O 16.04850 52.67938

714

strbnd 2 C C= Car 15.61670 14.89704

715

strbnd 1 Csp2 C= HC 29.29031 11.44265

716

strbnd 1 Csp2 C= O 30.87357 34.04009

717

strbnd 1 Csp2 C= O= 15.40080 57.14129

718

strbnd 1 Csp2 C= N=C 16.33636 43.89948

719

strbnd 1 Csp2 C= NC=O 21.44598 43.17982

720

strbnd 1 C= C= HC 18.06356 9.57153

721

strbnd 1 C= C= O 4.74978 48.07353

722

strbnd 1 C= C= O= -6.69287 62.32287

723

strbnd 0 HC C= HC 9.06776 9.06776

724

strbnd 0 HC C= O 12.52215 52.82331

725

strbnd 0 HC C= O= 2.30292 57.93292

726

strbnd 0 HC C= N=C 2.66276 48.14550

727

strbnd 0 HC C= NC=O 12.16232 44.54718

728

strbnd 0 HC C= NC=C 6.26107 49.29696

729

strbnd 0 HC C= N+= 7.05270 15.11294

730

strbnd 0 O C= O= 35.55138 41.59656

731

strbnd 4 O C= CR4R 84.84834 54.11871

732

strbnd 2 O C= Car 25.18823 12.59411

733

strbnd 0 O= C= NC=O 55.48607 25.40413

734

strbnd 0 O= C= CR4R 62.25090 -13.02591

735

strbnd 2 O= C= Car 50.88022 0.50376

736

strbnd 0 N=C C= NC=C 48.93713 18.71125

737

strbnd 0 NC=O C= NC=O 75.56468 75.56468

738

strbnd 4 CR4R C= CR4R 38.57397 38.57397

739

strbnd 0 NC=C C= NC=C 34.68779 34.68779

740

strbnd 0 C O C 22.23761 22.23761

741

strbnd 0 C O Csp2 11.29872 26.98739

742

strbnd 0 C O C= -11.01085 18.13552

743

strbnd 0 C O HO 18.42339 10.29119

744

strbnd 0 C O Car 11.73052 26.98739

745

strbnd 0 Csp2 O C= -16.40833 3.74225

746

strbnd 0 Csp2 O HOCC 18.63929 11.73052

747

strbnd 4 C= O CR4R 32.81666 27.27525

748

strbnd 0 C= O HOCO 15.47277 4.60585

749

strbnd 0 C= O Car -16.19243 -23.02924

750

strbnd 0 N O HO 21.87777 3.95815

751

strbnd 0 NC=O O HO 30.15391 11.37069

752

strbnd 0 SO2 O HOS 22.23761 8.63596

753

strbnd 4 CR4R O CR4R 53.18314 53.18314

754

strbnd 0 HOCC O Car 9.35563 17.34389

755

strbnd 0 HOH O HOH 16.33636 16.33636

756

strbnd 0 C N C 22.45351 22.45351

757

strbnd 0 C N O 15.25687 25.47609

758

strbnd 0 C N HN 22.23761 9.71546

759

strbnd 0 O N HN 30.08194 1.43933

760

strbnd 4 CR4R N CR4R 46.99404 46.99404

761

strbnd 0 CR4R N HN 9.21169 8.77990

762

strbnd 0 HN N HN 13.67361 13.67361

763

strbnd 0 C N=C C= 23.46103 41.74049

764

strbnd 0 C= N=C HN=C 33.39239 15.97653

765

strbnd 0 C NC=O C 4.53388 4.53388

766

strbnd 0 C NC=O C= -1.51129 24.46856

767

strbnd 0 C NC=O O -1.72719 26.91542

768

strbnd 0 C NC=O HN2 11.15479 -3.67028

769

strbnd 0 C= NC=O C= -15.76063 -15.76063

770

strbnd 0 C= NC=O O 35.76728 36.91874

771

strbnd 0 C= NC=O HN2 9.85939 4.74978

772

strbnd 0 HN2 NC=O HN2 5.82928 5.82928

773

strbnd 0 C S C 8.99580 8.99580

774

strbnd 0 C S S 0.86360 17.12799

775

strbnd 0 C S Car 3.45439 16.48030

776

strbnd 0 C S HP 5.75731 -0.86360

777

strbnd 0 S S HP 12.37821 -4.89371

778

strbnd 0 Car S HP 13.45771 -1.94309

779

strbnd 0 HP S HP 3.23849 3.23849

780

strbnd 0 C SO2 C 1.65523 1.65523

781

strbnd 0 C SO2 O 0.21590 15.32884

782

strbnd 0 C SO2 OX -6.54894 28.06688

783

strbnd 0 C SO2 NC#N -0.57573 43.68358

784

strbnd 0 O SO2 O 6.33304 6.33304

785

strbnd 0 O SO2 OX 8.85186 26.55559

786

strbnd 0 OX SO2 OX 29.07441 29.07441

787

strbnd 0 OX SO2 NC#N 27.63508 20.22255

788

strbnd 0 NC#N SO2 NC#N 30.80160 30.80160

789

strbnd 0 C CR4R HC 20.87025 7.05270

790

strbnd 0 C CR4R CR4R 12.88198 0.28787

791

strbnd 0 C= CR4R HC -3.52635 12.30625

792

strbnd 4 C= CR4R CR4R 43.68358 31.44930

793

strbnd 0 HC CR4R HC 13.09788 13.09788

794

strbnd 0 HC CR4R O 3.67028 22.45351

795

strbnd 0 HC CR4R N 5.18158 16.26440

796

strbnd 0 HC CR4R CL 1.00753 42.96392

797

strbnd 0 HC CR4R CR4R 7.26860 5.68534

798

strbnd 0 HC CR4R CE4R 7.77237 8.85186

799

strbnd 4 O CR4R CR4R 59.22832 28.49868

800

strbnd 4 N CR4R CR4R 50.44842 26.55559

801

strbnd 0 CL CR4R CR4R 22.30957 0.00000

802

strbnd 4 CR4R CR4R CR4R 20.36648 20.36648

803

strbnd 4 CR4R CR4R CE4R 24.46856 38.07021

804

strbnd 0 C CR3R HC 4.82175 12.52215

805

strbnd 0 C CR3R CR3R 14.32131 2.80669

806

strbnd 0 HC CR3R HC 18.27946 18.27946

807

strbnd 0 HC CR3R CR3R 13.02591 7.77237

808

strbnd 5 CR3R CR3R CR3R 0.00000 0.00000

809

strbnd 0 HC P HC -8.70793 -8.70793

810

strbnd 0 HC CE4R CR4R 18.06356 0.50376

811

strbnd 0 HC CE4R CE4R 19.21502 3.88618

812

strbnd 4 CR4R CE4R CE4R 29.72211 50.73629

813

strbnd 0 C N+ C 14.53721 14.53721

814

strbnd 0 C N+ HN+ 11.51462 -0.64770

815

strbnd 0 HN+ N+ HN+ 6.26107 6.26107

816

strbnd 0 C Car Car 34.90369 22.38154

817

strbnd 1 Csp2 Car Car 23.10120 16.91210

818

strbnd 1 C= Car Car 12.88198 15.61670

819

strbnd 0 HC Car Car 20.07862 17.99159

820

strbnd 0 HC Car NPYD 19.21502 27.99492

821

strbnd 0 HC Car C5A 15.54473 31.23340

822

strbnd 0 HC Car C5B 12.01838 26.19576

823

strbnd 0 HC Car NPOX 19.64682 28.13885

824

strbnd 0 O Car Car 59.73208 24.39660

825

strbnd 0 S Car Car 46.77814 18.63929

826

strbnd 0 Car Car Car -29.57818 -29.57818

827

strbnd 0 Car Car NPYD -30.51374 -33.53633

828

strbnd 0 Car Car NC=C 30.87357 64.84169

829

strbnd 0 Car Car C5A -12.45018 -15.47277

830

strbnd 0 Car Car C5B -16.48030 -16.48030

831

strbnd 0 Car Car NPOX -17.55979 -39.94133

832

strbnd 0 NPYD Car NPYD -37.13464 -37.13464

833

strbnd 0 Car NPYD Car -24.61250 -24.61250

834

strbnd 0 Car NPYD NPYD -11.80248 -81.32199

835

strbnd 0 C NPYL C5A 22.52547 35.98318

836

strbnd 0 HN NPYL C5A -9.42759 30.36981

837

strbnd 0 HN NPYL N5A -8.77990 20.22255

838

strbnd 0 C5A NPYL C5A 33.75222 33.75222

839

strbnd 0 C5A NPYL N5A 53.32708 36.41498

840

strbnd 0 N5A NPYL N5A 50.80825 50.80825

841

strbnd 0 C NC=C HN2 17.12799 6.54894

842

strbnd 0 C NC=C Car 11.01085 42.46015

843

strbnd 0 Csp2 NC=C HN2 24.61250 11.22675

844

strbnd 0 C= NC=C HN2 16.40833 7.48450

845

strbnd 0 HN2 NC=C HN2 6.76484 6.76484

846

strbnd 0 HN2 NC=C Car 13.38574 30.44177

847

strbnd 0 C CO2M OX 36.19908 67.86428

848

strbnd 0 Csp2 CO2M OX 42.74802 69.73541

849

strbnd 0 HC CO2M OX 19.86272 61.31534

850

strbnd 0 OX CO2M OX 46.92207 46.92207

851

strbnd 0 SO2 NC#N HN 27.13132 4.10208

852

strbnd 0 HN NC#N HN 5.90124 5.90124

853

strbnd 0 C5A Sthi C5A 42.53212 42.53212

854

strbnd 0 C5A Sthi N5A 61.67517 70.38310

855

strbnd 0 HO+ O+ HO+ 5.18158 5.18158

856

strbnd 0 C N+= C= 13.81754 -3.67028

857

strbnd 0 C N+= HN+ 17.27193 5.68534

858

strbnd 0 C= N+= HN+ 0.35983 9.13973

859

strbnd 0 HN+ N+= HN+ 10.65102 10.65102

860

strbnd 0 C NCN+ HN+ 13.60164 2.37489

861

strbnd 0 C NCN+ CNN+ 11.94642 15.18490

862

strbnd 0 HN+ NCN+ HN+ 7.62843 7.62843

863

strbnd 0 HN+ NCN+ CNN+ 6.69287 5.75731

864

strbnd 0 C NGD+ HN+ 15.18490 -2.87865

865

strbnd 0 C NGD+ CNN+ 1.87113 27.77902

866

strbnd 0 HN+ NGD+ HN+ 7.26860 7.26860

867

strbnd 0 HN+ NGD+ CNN+ 7.77237 4.89371

868

strbnd 0 HC CNN+ NCN+ 3.09455 30.22587

869

strbnd 0 NCN+ CNN+ NCN+ 8.99580 8.99580

870

strbnd 0 NGD+ CNN+ NGD+ 31.01750 31.01750

871

strbnd 0 NPD+ CNN+ NPD+ 52.67938 52.67938

872

strbnd 0 C5A Oar C5A 35.76728 35.76728

873

strbnd 0 C5A Oar N5A 52.03168 62.89860

874

strbnd 0 HC C5A NPYL 0.64770 47.06600

875

strbnd 0 HC C5A Sthi -1.07950 32.09700

876

strbnd 0 HC C5A Oar 4.82175 42.31622

877

strbnd 0 HC C5A C5B 3.95815 26.62755

878

strbnd 0 HC C5A N5B 7.91630 33.39239

879

strbnd 0 Car C5A NPYL 12.81001 37.63841

880

strbnd 0 Car C5A C5B -3.23849 35.76728

881

strbnd 0 NPYL C5A C5B 30.36981 29.43424

882

strbnd 0 NPYL C5A N5B 31.37733 37.78234

883

strbnd 0 Sthi C5A C5B 41.81246 30.65767

884

strbnd 0 Sthi C5A N5B 39.00577 26.26772

885

strbnd 0 Oar C5A C5B 61.31534 23.89283

886

strbnd 0 Oar C5A N5B 55.77393 21.58991

887

strbnd 0 HC C5B C5A 6.18911 24.82840

888

strbnd 0 HC C5B C5B 6.11714 26.55559

889

strbnd 0 HC C5B N5A 3.67028 31.37733

890

strbnd 0 HC C5B N5B 8.13220 32.52880

891

strbnd 0 Car C5B C5A 4.24602 21.51794

892

strbnd 0 Car C5B C5B 19.93468 27.13132

893

strbnd 0 C5A C5B C5B 14.82507 2.15899

894

strbnd 0 C5A C5B N5B 12.30625 5.61338

895

strbnd 0 C5B C5B N5A 5.68534 29.00244

896

strbnd 0 N5A C5B N5B 29.21834 4.74978

897

strbnd 0 NPYL N5A C5B 37.99824 46.34634

898

strbnd 0 NPYL N5A N5B 28.57065 18.56732

899

strbnd 0 Sthi N5A C5B 58.72455 39.07774

900

strbnd 0 Oar N5A C5B 84.70441 42.74802

901

strbnd 0 C5A N5B C5B 15.32884 -12.45018

902

strbnd 0 C5A N5B N5B 16.84013 5.54141

903

strbnd 0 C5B N5B N5A -10.72299 27.56312

904

strbnd 0 N5A N5B N5B 14.32131 7.26860

905

strbnd 0 C N3OX C 15.61670 15.61670

906

strbnd 0 C N3OX HN 20.51041 3.59832

907

strbnd 0 C N3OX OX -3.38242 36.19908

908

strbnd 0 HN N3OX HN 10.43512 10.43512

909

strbnd 0 HN N3OX OX -13.09788 36.27105

910

strbnd 0 OX NPOX Car 73.26176 30.08194

911

strbnd 0 Car NPOX Car -12.16232 -12.16232

912

strbnd 0 HOH OH2 HOH 15.11294 15.11294

913

strbnd 0 HC C5 C5 20.07862 17.99159

914

strbnd 0 HC C5 N5+ 5.97321 17.99159

915

strbnd 0 C5 C5 N5+ -28.64261 22.59744

916

strbnd 0 HC CIM+ N5+ -7.26860 49.72876

917

strbnd 0 N5+ CIM+ N5+ 52.67938 52.67938

918

strbnd 0 HN+ N5+ C5 1.51129 26.48362

919

strbnd 0 HN+ N5+ CIM+ 1.29539 30.36981

920

strbnd 0 C5 N5+ CIM+ 26.33969 30.15391

921

922

923

* MMFFANG.PAR: This file supplies parameters for angle-bending interactions.

924

925

* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996

926

927

928

* MMFF ANGLE PARAMETERS- Rev: 26-Oct-94 Source: MMFF94

929

* C94 = CORE MMFF94 parameter - obtained from ab initio data

930

* X94 = EXTD MMFF94 parameter - fit to additional ab initio data

931

* E94 = theta0 from fit to X-ray data, ka from empirical rule

932

* #E94 = theta0 and ka both from empirical rules, ka1, ka2, ka3 are constants

933

* calculated from the multiplying factors

934

935

code atom types theta() ka1 ka2 ka3

936

==============================================================================

937

angle 0 * C * 108.900 0.00000 -0.00000 0

938

angle 0 C C C 109.608 61.2428 -24.5627 0

939

angle 0 C C Csp2 109.445 52.9667 -21.2434 0

940

angle 0 C C C= 107.517 55.9173 -22.4268 0

941

angle 0 C C Csp 110.265 72.3975 -29.0365 0

942

angle 0 C C HC 110.549 45.7702 -18.3571 0

943

angle 0 C C O 108.133 71.3900 -28.6324 0

944

angle 0 C C N 108.290 55.9173 -22.4268 0

945

angle 0 C C N=C 108.194 81.7530 -32.7887 0

946

angle 0 C C NC=O 109.960 75.5640 -30.3065 0

947

angle 0 C C F 108.313 88.1580 -35.3576 0

948

angle 0 C C CL 108.679 75.9958 -30.4797 0

949

angle 0 C C BR 106.820 77.5790 -31.1146 0

950

angle 0 C C I 109.945 70.5264 -28.2860 0

951

angle 0 C C S 107.397 53.4705 -21.4454 0

952

angle 0 C C >SN 108.578 78.3706 -31.4321 0

953

angle 0 C C SO2 109.315 78.6585 -31.5476 0

954

angle 0 C C SI 115.436 54.3341 -21.7918 0

955

angle 0 C C CR4R 108.659 73.4770 -29.4694 0

956

angle 0 C C CR3R 110.125 72.0376 -28.8922 0

957

angle 0 C C PTET 112.356 57.7884 -23.1772 0

958

angle 0 C C P 109.879 59.9474 -24.0431 0

959

angle 0 C C N+ 106.493 84.8475 -34.0298 0

960

angle 0 C C Car 108.617 54.4061 -21.8207 0

961

angle 0 C C NPYL 109.170 66.7122 -26.7563 0

962

angle 0 C C NC=C 108.678 81.3212 -32.6155 0

963

angle 0 C C CO2M 98.422 23.7487 -9.5249 0

964

angle 0 C C NC#N 108.019 81.6810 -32.7599 0

965

angle 0 C C NO3 105.028 86.1429 -34.5494 0

966

angle 0 C C N+= 106.424 84.4157 -33.8567 0

967

angle 0 C C NCN+ 107.604 82.7605 -33.1928 0

968

angle 0 C C NGD+ 110.371 86.2869 -34.6071 0

969

angle 0 C C CNN+ 109.900 72.8293 -29.2097 0

970

angle 0 C C NPD+ 106.327 84.8475 -34.0298 0

971

angle 0 C C NR% 109.311 80.9614 -32.4712 0

972

angle 0 C C C5A 110.058 72.3975 -29.0365 0

973

angle 0 C C C5B 111.064 71.1021 -28.5169 0

974

angle 0 C C N2OX 104.557 87.5103 -35.0978 0

975

angle 0 C C N3OX 107.195 73.2611 -29.3828 0

976

angle 0 C C SO2M 104.658 83.4802 -33.4814 0

977

angle 0 C C C5 109.850 72.8293 -29.2097 0

978

angle 0 C C CIM+ 113.327 68.1515 -27.3336 0

979

angle 0 C C N5+ 109.837 79.7380 -31.9805 0

980

angle 0 Csp2 C Csp2 111.453 80.0978 -32.1249 0

981

angle 0 Csp2 C C= 104.829 48.0011 -19.2518 0

982

angle 0 Csp2 C Csp 109.873 73.5489 -29.4983 0

983

angle 0 Csp2 C HC 110.292 45.4823 -18.2416 0

984

angle 0 Csp2 C O 108.699 77.2911 -30.9992 0

985

angle 0 Csp2 C N 111.553 63.6177 -25.5152 0

986

angle 0 Csp2 C N=C 109.577 80.4576 -32.2692 0

987

angle 0 Csp2 C NC=O 107.963 83.4802 -33.4814 0

988

angle 0 Csp2 C F 110.419 85.7831 -34.4051 0

989

angle 0 Csp2 C CL 109.410 77.0033 -30.8837 0

990

angle 0 Csp2 C S 109.560 77.5790 -31.1146 0

991

angle 0 Csp2 C >SN 109.434 77.5070 -31.0858 0

992

angle 0 Csp2 C SO2 105.110 85.4952 -34.2896 0

993

angle 0 Csp2 C CR4R 107.448 75.7799 -30.3931 0

994

angle 0 Csp2 C CR3R 114.020 67.7917 -27.1892 0

995

angle 0 Csp2 C PTET 106.815 64.2654 -25.7749 0

996

angle 0 Csp2 C P 99.065 74.0527 -29.7003 0

997

angle 0 Csp2 C N+ 111.817 76.7154 -30.7683 0

998

angle 0 Csp2 C Car 111.446 70.8862 -28.4304 0

999

angle 0 Csp2 C NPYL 109.513 80.8894 -32.4424 0

1000

angle 0 Csp2 C NC=C 108.270 82.6886 -33.1639 0

1001

angle 0 Csp2 C NO3 103.978 88.6617 -35.5596 0

1002

angle 0 Csp2 C C5A 114.692 67.2879 -26.9872 0

1003

angle 0 Csp2 C N2OX 104.687 88.0860 -35.3287 0

1004

angle 0 C= C C= 111.746 70.0946 -28.1129 0

1005

angle 0 C= C Csp 109.850 73.3330 -29.4117 0

1006

angle 0 C= C HC 108.385 46.7777 -18.7612 0

1007

angle 0 C= C O 104.112 37.9979 -15.2398 0

1008

angle 0 C= C N 105.837 86.1429 -34.5494 0

1009

angle 0 C= C N=C 105.535 86.4308 -34.6648 0

1010

angle 0 C= C NC=O 102.655 45.6262 -18.2993 0

1011

angle 0 C= C F 110.328 85.5672 -34.3185 0

1012

angle 0 C= C CL 106.064 81.7530 -32.7887 0

1013

angle 0 C= C BR 103.645 82.5446 -33.1062 0

1014

angle 0 C= C I 106.404 75.4200 -30.2487 0

1015

angle 0 C= C S 107.192 80.9614 -32.4712 0

1016

angle 0 C= C >SN 108.602 78.5865 -31.5187 0

1017

angle 0 C= C SO2 108.119 80.6016 -32.3269 0

1018

angle 0 C= C CR4R 111.830 69.7347 -27.9685 0

1019

angle 0 C= C CR3R 110.522 71.8937 -28.8344 0

1020

angle 0 C= C P 116.555 53.3985 -21.4166 0

1021

angle 0 C= C N+ 107.871 82.1128 -32.9330 0

1022

angle 0 C= C Car 109.833 72.7573 -29.1808 0

1023

angle 0 C= C NPYL 108.751 81.7530 -32.7887 0

1024

angle 0 C= C NC=C 106.941 84.4877 -33.8855 0

1025

angle 0 C= C CO2M 108.216 74.3405 -29.8158 0

1026

angle 0 C= C NO3 104.281 87.8701 -35.2421 0

1027

angle 0 C= C C5A 107.077 76.9313 -30.8549 0

1028

angle 0 C= C C5B 109.186 73.9807 -29.6715 0

1029

angle 0 C= C N5+ 107.327 83.9839 -33.6835 0

1030

angle 0 Csp C Csp 114.186 68.6553 -27.5356 0

1031

angle 0 Csp C HC 111.417 44.2589 -17.7509 0

1032

angle 0 Csp C O 109.977 91.6123 -36.7430 0

1033

angle 0 Csp C N 111.063 79.0903 -31.7208 0

1034

angle 0 Csp C N=C 106.750 85.4233 -34.2607 0

1035

angle 0 Csp C NC=O 110.488 80.3857 -32.2403 0

1036

angle 0 Csp C BR 110.047 73.4770 -29.4694 0

1037

angle 0 Csp C S 112.432 73.9807 -29.6715 0

1038

angle 0 Csp C SO2 105.351 85.4233 -34.2607 0

1039

angle 0 Csp C CR3R 102.556 84.4877 -33.8855 0

1040

angle 0 Csp C P 108.999 61.3867 -24.6204 0

1041

angle 0 Csp C N+ 108.160 82.6166 -33.1351 0

1042

angle 0 Csp C Car 111.424 71.4619 -28.6613 0

1043

angle 0 HC C HC 108.836 37.1343 -14.8935 0

1044

angle 0 HC C O 108.577 56.2052 -22.5422 0

1045

angle 0 HC C N 110.297 46.9936 -18.8477 0

1046

angle 0 HC C N=C 109.894 52.7508 -21.1568 0

1047

angle 0 HC C NC=O 107.646 53.2546 -21.3588 0

1048

angle 0 HC C F 107.897 62.9700 -25.2554 0

1049

angle 0 HC C CL 108.162 50.2320 -20.1466 0

1050

angle 0 HC C BR 106.049 44.1150 -17.6932 0

1051

angle 0 HC C I 113.019 36.5586 -14.6626 0

1052

angle 0 HC C S 109.609 41.4522 -16.6253 0

1053

angle 0 HC C >SN 107.944 45.6262 -18.2993 0

1054

angle 0 HC C SO2 106.855 47.7132 -19.1364 0

1055

angle 0 HC C SI 113.195 32.3846 -12.9885 0

1056

angle 0 HC C CR4R 111.000 50.8078 -20.3775 0

1057

angle 0 HC C CR3R 110.380 44.4748 -17.8375 0

1058

angle 0 HC C PTET 109.486 35.0473 -14.0564 0

1059

angle 0 HC C P 111.172 33.5360 -13.4503 0

1060

angle 0 HC C N+ 106.224 62.7541 -25.1688 0

1061

angle 0 HC C OM 125.663 46.3459 -18.5880 0

1062

angle 0 HC C Car 109.491 45.1225 -18.0973 0

1063

angle 0 HC C NPYL 106.299 58.3642 -23.4081 0

1064

angle 0 HC C NC=C 109.870 51.7433 -20.7527 0

1065

angle 0 HC C CO2M 108.904 37.7820 -15.1532 0

1066

angle 0 HC C NC#N 109.083 49.8003 -19.9734 0

1067

angle 0 HC C NO3 105.197 53.3266 -21.3877 0

1068

angle 0 HC C N=O 106.735 51.7433 -20.7527 0

1069

angle 0 HC C N+= 106.973 62.8980 -25.2265 0

1070

angle 0 HC C NCN+ 108.507 61.9625 -24.8513 0

1071

angle 0 HC C NGD+ 108.223 58.5801 -23.4947 0

1072

angle 0 HC C CNN+ 110.420 45.0505 -18.0684 0

1073

angle 0 HC C NPD+ 105.481 53.9743 -21.6475 0

1074

angle 0 HC C NR% 109.227 51.0956 -20.4929 0

1075

angle 0 HC C NM 113.035 47.1375 -18.9055 0

1076

angle 0 HC C C5A 110.467 44.6907 -17.9241 0

1077

angle 0 HC C C5B 110.457 44.7627 -17.9530 0

1078

angle 0 HC C N2OX 106.474 52.6789 -21.1279 0

1079

angle 0 HC C N3OX 103.817 53.8303 -21.5898 0

1080

angle 0 HC C SX 116.576 39.3652 -15.7882 0

1081

angle 0 HC C SO2M 107.153 45.5543 -18.2705 0

1082

angle 0 HC C C5 109.078 46.0580 -18.4725 0

1083

angle 0 HC C CIM+ 105.144 49.2245 -19.7425 0

1084

angle 0 HC C N5+ 107.870 51.8873 -20.8104 0

1085

angle 0 O C O 111.368 83.1923 -33.3660 0

1086

angle 0 O C N 112.223 95.9303 -38.4748 0

1087

angle 0 O C N=C 116.950 88.0860 -35.3287 0

1088

angle 0 O C NC=O 108.568 103.0549 -41.3323 0

1089

angle 0 O C F 106.900 114.6413 -45.9793 0

1090

angle 0 O C S 112.012 91.6123 -36.7430 0

1091

angle 0 O C >SN 108.655 97.0097 -38.9077 0

1092

angle 0 O C SI 117.214 65.2009 -26.1502 0

1093

angle 0 O C CR4R 108.202 93.0516 -37.3203 0

1094

angle 0 O C CR3R 108.913 92.6198 -37.1471 0

1095

angle 0 O C PTET 103.598 84.2718 -33.7989 0

1096

angle 0 O C P 118.433 63.9055 -25.6306 0

1097

angle 0 O C N+ 114.975 90.4609 -36.2812 0

1098

angle 0 O C Car 107.978 63.1859 -25.3420 0

1099

angle 0 O C NPYL 106.464 106.8690 -42.8620 0

1100

angle 0 O C NC=C 110.779 98.6649 -39.5716 0

1101

angle 0 O C CO2M 106.467 95.9303 -38.4748 0

1102

angle 0 O C NO3 104.438 109.6037 -43.9588 0

1103

angle 0 O C CNN+ 108.467 94.1311 -37.7532 0

1104

angle 0 O C C5A 106.535 97.2256 -38.9943 0

1105

angle 0 O C C5B 111.308 89.0935 -35.7328 0

1106

angle 0 N C N 110.856 86.5747 -34.7226 0

1107

angle 0 N C N=C 114.080 81.5371 -32.7021 0

1108

angle 0 N C NC=O 108.683 90.5328 -36.3100 0

1109

angle 0 N C CL 107.251 87.5822 -35.1266 0

1110

angle 0 N C S 112.356 80.6016 -32.3269 0

1111

angle 0 N C CR4R 109.353 80.3137 -32.2115 0

1112

angle 0 N C PTET 98.698 82.2568 -32.9908 0

1113

angle 0 N C N+ 113.412 81.8969 -32.8464 0

1114

angle 0 N C Car 110.992 78.4426 -31.4610 0

1115

angle 0 N C NPYL 104.193 98.1612 -39.3696 0

1116

angle 0 N C NC=C 123.962 69.3749 -27.8242 0

1117

angle 0 N C CO2M 103.868 88.8057 -35.6173 0

1118

angle 0 N C NC#N 113.596 81.8250 -32.8176 0

1119

angle 0 N C NO3 96.139 113.9217 -45.6906 0

1120

angle 0 N C CNN+ 114.266 74.7004 -29.9601 0

1121

angle 0 N C C5A 110.598 79.4501 -31.8651 0

1122

angle 0 N C C5B 108.127 83.1923 -33.3660 0

1123

angle 0 N=C C NC=O 110.720 87.0065 -34.8957 0

1124

angle 0 N=C C CL 109.152 84.4157 -33.8567 0

1125

angle 0 N=C C S 117.465 73.6929 -29.5560 0

1126

angle 0 N=C C PTET 102.432 76.2836 -30.5951 0

1127

angle 0 N=C C Car 111.565 77.5070 -31.0858 0

1128

angle 0 N=C C NC=C 116.728 78.0108 -31.2878 0

1129

angle 0 N=C C CIM+ 107.509 83.6961 -33.5680 0

1130

angle 0 NC=O C NC=O 111.995 85.7111 -34.3762 0

1131

angle 0 NC=O C S 110.502 83.5522 -33.5103 0

1132

angle 0 NC=O C >SN 105.509 91.3244 -36.6275 0

1133

angle 0 NC=O C CR4R 104.838 87.7981 -35.2132 0

1134

angle 0 NC=O C CR3R 109.262 81.4652 -32.6733 0

1135

angle 0 NC=O C PTET 104.822 73.0452 -29.2963 0

1136

angle 0 NC=O C Car 110.423 79.6660 -31.9517 0

1137

angle 0 NC=O C NC=C 108.536 90.9646 -36.4832 0

1138

angle 0 NC=O C CO2M 110.961 78.2267 -31.3744 0

1139

angle 0 NC=O C CNN+ 103.622 91.2525 -36.5987 0

1140

angle 0 F C F 106.081 117.8798 -47.2781 0

1141

angle 0 F C S 109.517 90.2450 -36.1946 0

1142

angle 0 F C CR4R 107.637 89.4533 -35.8771 0

1143

angle 0 F C PTET 97.532 89.5253 -35.9060 0

1144

angle 0 F C N+ 108.669 96.2901 -38.6191 0

1145

angle 0 F C OM 110.367 111.9786 -44.9113 0

1146

angle 0 F C Car 112.278 82.8325 -33.2217 0

1147

angle 0 F C CO2M 105.053 93.6274 -37.5512 0

1148

angle 0 F C NO3 100.991 111.5468 -44.7381 0

1149

angle 0 F C SO2M 106.569 93.7713 -37.6089 0

1150

angle 0 F C -P=C 114.378 63.6177 -25.5152 0

1151

angle 0 CL C CL 110.422 78.8744 -31.6342 0

1152

angle 0 CL C S 111.064 82.4727 -33.0774 0

1153

angle 0 CL C SO2 104.827 93.4834 -37.4934 0

1154

angle 0 CL C SI 108.971 67.0720 -26.9006 0

1155

angle 0 CL C CR4R 108.605 77.7949 -31.2012 0

1156

angle 0 CL C CR3R 108.028 78.9464 -31.6630 0

1157

angle 0 CL C PTET 106.118 71.1741 -28.5458 0

1158

angle 0 CL C Car 109.030 77.4351 -31.0569 0

1159

angle 0 CL C NPYL 110.359 82.7605 -33.1928 0

1160

angle 0 CL C NO3 101.430 97.3696 -39.0521 0

1161

angle 0 CL C C5A 109.474 77.0752 -30.9126 0

1162

angle 0 CL C C5B 108.338 78.6585 -31.5476 0

1163

angle 0 BR C BR 111.645 78.6585 -31.5476 0

1164

angle 0 BR C CR4R 106.534 78.0108 -31.2878 0

1165

angle 0 BR C CR3R 107.469 76.8593 -30.8260 0

1166

angle 0 BR C NO3 101.383 93.9152 -37.6666 0

1167

angle 0 I C CR4R 107.718 73.4770 -29.4694 0

1168

angle 0 S C S 111.896 82.5446 -33.1062 0

1169

angle 0 S C PTET 103.308 76.2117 -30.5662 0

1170

angle 0 S C N+ 107.318 87.9421 -35.2710 0

1171

angle 0 S C Car 110.959 75.6359 -30.3353 0

1172

angle 0 S C NC=C 111.005 82.6886 -33.1639 0

1173

angle 0 S C CO2M 100.981 90.8927 -36.4544 0

1174

angle 0 S C C5A 110.596 76.2836 -30.5951 0

1175

angle 0 S C C5B 110.703 76.2117 -30.5662 0

1176

angle 0 S C SO2M 105.029 92.7638 -37.2048 0

1177

angle 0 >SN C Car 110.049 76.6435 -30.7394 0

1178

angle 0 SO2 C CR4R 107.960 80.6735 -32.3558 0

1179

angle 0 SO2 C CR3R 101.125 92.3320 -37.0316 0

1180

angle 0 SO2 C Car 104.390 86.5747 -34.7226 0

1181

angle 0 SO2 C NO3 105.273 92.6198 -37.1471 0

1182

angle 0 SO2 C C5B 109.683 78.6585 -31.5476 0

1183

angle 0 SI C N+= 119.506 55.5575 -22.2825 0

1184

angle 0 CR4R C CR4R 99.084 88.4458 -35.4730 0

1185

angle 0 CR4R C Car 107.428 75.7079 -30.3642 0

1186

angle 0 CR4R C NO3 106.335 84.1279 -33.7412 0

1187

angle 0 CR3R C CR3R 111.226 71.2460 -28.5747 0

1188

angle 0 CR3R C PTET 107.293 63.6896 -25.5440 0

1189

angle 0 CR3R C N+ 112.940 75.2041 -30.1622 0

1190

angle 0 CR3R C Car 108.586 74.6284 -29.9313 0

1191

angle 0 CR3R C NO3 106.181 85.0634 -34.1164 0

1192

angle 0 PTET C PTET 127.138 39.6531 -15.9037 0

1193

angle 0 PTET C N+ 119.271 56.0613 -22.4845 0

1194

angle 0 PTET C Car 113.945 56.4211 -22.6288 0

1195

angle 0 PTET C NC=C 102.417 76.4276 -30.6528 0

1196

angle 0 PTET C NPD+ 110.234 65.9206 -26.4388 0

1197

angle 0 P C P 118.700 44.9786 -18.0396 0

1198

angle 0 N+ C N+ 109.167 87.5103 -35.0978 0

1199

angle 0 N+ C Car 111.275 77.3631 -31.0281 0

1200

angle 0 N+ C CO2M 112.238 75.4200 -30.2487 0

1201

angle 0 N+ C C5A 111.412 77.5070 -31.0858 0

1202

angle 0 N+ C SO2M 110.240 82.1848 -32.9619 0

1203

angle 0 Car C Car 111.315 70.9582 -28.4592 0

1204

angle 0 Car C NC=C 109.188 81.2493 -32.5867 0

1205

angle 0 Car C NC#N 111.478 77.2911 -30.9992 0

1206

angle 0 Car C NO3 102.800 90.6048 -36.3389 0

1207

angle 0 Car C CNN+ 112.047 70.5983 -28.3149 0

1208

angle 0 Car C C5B 102.239 84.5597 -33.9144 0

1209

angle 0 Car C N3OX 109.983 79.1622 -31.7496 0

1210

angle 0 Car C C5 110.638 72.3255 -29.0076 0

1211

angle 0 Car C N5+ 107.040 84.6316 -33.9433 0

1212

angle 0 NPYL C NPYL 108.547 90.6768 -36.3678 0

1213

angle 0 NC=C C NC=C 112.005 85.0634 -34.1164 0

1214

angle 0 NC=C C NCN+ 105.786 95.1386 -38.1573 0

1215

angle 0 NC=C C C5A 114.505 74.2686 -29.7869 0

1216

angle 0 NC=C C C5B 116.376 71.9657 -28.8633 0

1217

angle 0 CO2M C CO2M 105.400 77.8669 -31.2301 0

1218

angle 0 CO2M C C5A 107.112 76.3556 -30.6240 0

1219

angle 0 CO2M C N5+ 110.553 78.6585 -31.5476 0

1220

angle 0 NO3 C NO3 102.088 100.1043 -40.1489 0

1221

angle 0 * Csp2 * 119.400 0.0000 -0.0000 0

1222

angle 1 * Csp2 * 118.200 0.0000 -0.0000 0

1223

angle 2 * Csp2 * 120.800 0.0000 -0.0000 0

1224

angle 3 * Csp2 * 62.600 0.0000 -0.0000 0

1225

angle 6 * Csp2 * 60.500 0.0000 -0.0000 0

1226

angle 0 C Csp2 C 118.043 54.1182 -21.7052 0

1227

angle 0 C Csp2 Csp2 122.141 48.3609 -19.3961 0

1228

angle 1 C Csp2 Csp2 116.929 49.2245 -19.7425 0

1229

angle 1 C Csp2 C= 116.104 50.2320 -20.1466 0

1230

angle 0 C Csp2 Csp 125.045 59.5876 -23.8988 0

1231

angle 1 C Csp2 Csp 121.613 60.8830 -24.4184 0

1232

angle 0 C Csp2 HC 120.108 32.0967 -12.8730 0

1233

angle 0 C Csp2 O 115.518 83.4802 -33.4814 0

1234

angle 0 C Csp2 NC=O 116.707 73.0452 -29.2963 0

1235

angle 0 C Csp2 CL 115.343 70.7423 -28.3726 0

1236

angle 0 C Csp2 BR 115.395 69.3749 -27.8242 0

1237

angle 0 C Csp2 S 119.465 67.5758 -27.1026 0

1238

angle 0 C Csp2 >SN 121.868 63.5457 -25.4863 0

1239

angle 0 C Csp2 SO2 117.918 69.1590 -27.7376 0

1240

angle 0 C Csp2 CR4R 118.310 63.3298 -25.3997 0

1241

angle 0 C Csp2 CR3R 119.114 62.8260 -25.1977 0

1242

angle 0 C Csp2 CE4R 124.605 59.4437 -23.8411 0

1243

angle 1 C Csp2 Car 116.064 51.8873 -20.8104 0

1244

angle 0 C Csp2 NC=C 118.515 70.6703 -28.3438 0

1245

angle 0 C Csp2 NO3 109.921 80.6735 -32.3558 0

1246

angle 0 C Csp2 NGD+ 117.192 72.3975 -29.0365 0

1247

angle 1 C Csp2 C5A 127.945 55.2696 -22.1670 0

1248

angle 1 C Csp2 C5B 113.884 69.5188 -27.8820 0

1249

angle 1 C Csp2 N2OX 110.185 80.2417 -32.1826 0

1250

angle 1 Csp2 Csp2 Csp2 121.550 53.7584 -21.5609 0

1251

angle 2 Csp2 Csp2 Csp2 126.284 57.2847 -22.9752 0

1252

angle 6 Csp2 Csp2 Csp2 60.549 12.4501 -4.9934 0

1253

angle 1 Csp2 Csp2 C= 111.297 39.2213 -15.7305 0

1254

angle 2 Csp2 Csp2 C= 118.456 64.2654 -25.7749 0

1255

angle 5 Csp2 Csp2 C= 59.145 13.2417 -5.3108 0

1256

angle 1 Csp2 Csp2 Csp 121.053 64.9130 -26.0347 0

1257

angle 2 Csp2 Csp2 Csp 119.794 63.9775 -25.6595 0

1258

angle 0 Csp2 Csp2 HC 121.004 38.5016 -15.4419 0

1259

angle 1 Csp2 Csp2 HC 118.442 33.3201 -13.3637 0

1260

angle 0 Csp2 Csp2 O 121.267 80.3857 -32.2403 0

1261

angle 1 Csp2 Csp2 O 114.538 86.6467 -34.7514 0

1262

angle 1 Csp2 Csp2 N=C 123.536 69.0871 -27.7088 0

1263

angle 2 Csp2 Csp2 N=C 116.273 75.2041 -30.1622 0

1264

angle 0 Csp2 Csp2 NC=O 120.828 72.1816 -28.9499 0

1265

angle 1 Csp2 Csp2 NC=O 117.324 73.8368 -29.6138 0

1266

angle 0 Csp2 Csp2 F 119.100 78.3706 -31.4321 0

1267

angle 1 Csp2 Csp2 F 116.828 78.4426 -31.4610 0

1268

angle 0 Csp2 Csp2 CL 120.132 67.0000 -26.8717 0

1269

angle 1 Csp2 Csp2 CL 117.526 68.8712 -27.6222 0

1270

angle 0 Csp2 Csp2 BR 122.717 62.3942 -25.0245 0

1271

angle 0 Csp2 Csp2 I 122.584 58.8679 -23.6102 0

1272

angle 1 Csp2 Csp2 I 122.344 58.9399 -23.6390 0

1273

angle 0 Csp2 Csp2 S 121.553 67.0000 -26.8717 0

1274

angle 1 Csp2 Csp2 S 119.466 68.2954 -27.3913 0

1275

angle 0 Csp2 Csp2 >SN 117.167 70.3105 -28.1995 0

1276

angle 0 Csp2 Csp2 SO2 114.561 75.1322 -30.1333 0

1277

angle 0 Csp2 Csp2 SI 124.721 48.0731 -19.2807 0

1278

angle 0 Csp2 Csp2 CR4R 117.784 67.0000 -26.8717 0

1279

angle 0 Csp2 Csp2 CR3R 126.820 58.2202 -23.3504 0

1280

angle 3 Csp2 Csp2 CR3R 66.165 10.7229 -4.3006 0

1281

angle 0 Csp2 Csp2 PTET 123.830 50.3760 -20.2043 0

1282

angle 0 Csp2 Csp2 N+ 116.151 76.7154 -30.7683 0

1283

angle 0 Csp2 Csp2 OM 137.103 65.5607 -26.2945 0

1284

angle 1 Csp2 Csp2 Car 117.508 43.0355 -17.2603 0

1285

angle 2 Csp2 Csp2 Car 124.229 58.7960 -23.5813 0

1286

angle 1 Csp2 Csp2 NPYL 122.360 70.2385 -28.1706 0

1287

angle 0 Csp2 Csp2 NC=C 126.830 55.6295 -22.3113 0

1288

angle 1 Csp2 Csp2 NC=C 120.132 70.2385 -28.1706 0

1289

angle 0 Csp2 Csp2 CO2M 110.442 31.0892 -12.4689 0

1290

angle 0 Csp2 Csp2 NC#N 111.808 82.3287 -33.0196 0

1291

angle 0 Csp2 Csp2 NO3 109.231 85.9270 -34.4628 0

1292

angle 1 Csp2 Csp2 NO3 113.984 76.4276 -30.6528 0

1293

angle 0 Csp2 Csp2 N=O 121.534 72.3255 -29.0076 0

1294

angle 0 Csp2 Csp2 NCN+ 121.154 71.6059 -28.7190 0

1295

angle 0 Csp2 Csp2 NGD+ 108.879 88.8057 -35.6173 0

1296

angle 0 Csp2 Csp2 NM 135.269 58.1483 -23.3216 0

1297

angle 1 Csp2 Csp2 C5A 118.277 68.2235 -27.3624 0

1298

angle 1 Csp2 Csp2 C5B 123.528 62.3223 -24.9956 0

1299

angle 2 Csp2 Csp2 C5B 121.998 61.8185 -24.7936 0

1300

angle 1 Csp2 Csp2 N2OX 112.136 81.4652 -32.6733 0

1301

angle 0 Csp2 Csp2 SX 134.269 55.4136 -22.2247 0

1302

angle 1 Csp2 Csp2 N5+ 116.541 77.5790 -31.1146 0

1303

angle 2 C= Csp2 C= 120.370 61.3867 -24.6204 0

1304

angle 2 C= Csp2 Csp 119.739 63.1859 -25.3420 0

1305

angle 1 C= Csp2 HC 117.291 35.0473 -14.0564 0

1306

angle 1 C= Csp2 O 116.738 82.1848 -32.9619 0

1307

angle 2 C= Csp2 N=C 117.648 72.3255 -29.0076 0

1308

angle 1 C= Csp2 NC=O 115.698 74.7723 -29.9890 0

1309

angle 1 C= Csp2 F 112.876 82.7605 -33.1928 0

1310

angle 1 C= Csp2 CL 114.732 71.7498 -28.7767 0

1311

angle 1 C= Csp2 BR 116.643 68.0795 -27.3047 0

1312

angle 1 C= Csp2 I 117.111 64.1214 -25.7172 0

1313

angle 1 C= Csp2 S 114.635 73.6209 -29.5272 0

1314

angle 1 C= Csp2 CR4R 119.265 62.6101 -25.1111 0

1315

angle 1 C= Csp2 CR3R 123.510 58.7240 -23.5525 0

1316

angle 1 C= Csp2 CE4R 112.209 73.7648 -29.5849 0

1317

angle 1 C= Csp2 N+ 111.723 79.0903 -31.7208 0

1318

angle 1 C= Csp2 OM 118.767 82.1128 -32.9330 0

1319

angle 2 C= Csp2 Car 119.758 62.4662 -25.0534 0

1320

angle 1 C= Csp2 NC=C 116.408 73.6929 -29.5560 0

1321

angle 1 C= Csp2 CO2M 119.505 61.5307 -24.6781 0

1322

angle 1 C= Csp2 NC#N 114.257 75.2761 -30.1910 0

1323

angle 1 C= Csp2 NO3 112.401 77.5070 -31.0858 0

1324

angle 1 C= Csp2 N=O 114.841 76.7154 -30.7683 0

1325

angle 2 Csp Csp2 Csp 124.158 59.8754 -24.0143 0

1326

angle 0 Csp Csp2 HC 121.000 41.2363 -16.5387 0

1327

angle 1 Csp Csp2 HC 120.000 39.2213 -15.7305 0

1328

angle 2 Csp Csp2 N=C 120.845 70.0226 -28.0840 0

1329

angle 1 Csp Csp2 S 122.447 65.2009 -26.1502 0

1330

angle 1 Csp Csp2 SO2 119.537 68.1515 -27.3336 0

1331

angle 1 Csp Csp2 CE4R 126.938 58.9399 -23.6390 0

1332

angle 2 Csp Csp2 Car 121.093 62.1783 -24.9379 0

1333

angle 1 Csp Csp2 NC=C 114.355 77.9388 -31.2590 0

1334

angle 1 Csp Csp2 NO3 109.426 83.3363 -33.4237 0

1335

angle 2 Csp Csp2 C5A 122.442 61.8905 -24.8224 0

1336

angle 0 HC Csp2 HC 119.523 26.2675 -10.5351 0

1337

angle 0 HC Csp2 O 108.757 42.3878 -17.0005 0

1338

angle 1 HC Csp2 N=C 117.000 46.2739 -18.5591 0

1339

angle 0 HC Csp2 NC=O 114.859 48.0011 -19.2518 0

1340

angle 0 HC Csp2 F 108.186 57.2127 -22.9463 0

1341

angle 0 HC Csp2 CL 110.650 44.7627 -17.9530 0

1342

angle 0 HC Csp2 BR 113.513 40.7326 -16.3366 0

1343

angle 0 HC Csp2 S 119.562 39.2933 -15.7594 0

1344

angle 0 HC Csp2 >SN 124.000 35.4071 -14.2007 0

1345

angle 0 HC Csp2 SO2 119.053 39.4372 -15.8171 0

1346

angle 0 HC Csp2 CR3R 120.000 38.4297 -15.4130 0

1347

angle 0 HC Csp2 PTET 124.000 28.4264 -11.4010 0

1348

angle 0 HC Csp2 CE4R 120.000 41.1644 -16.5098 0

1349

angle 0 HC Csp2 OM 124.164 49.0806 -19.6848 0

1350

angle 1 HC Csp2 Car 117.423 35.3351 -14.1719 0

1351

angle 1 HC Csp2 NPYL 115.724 47.1375 -18.9055 0

1352

angle 0 HC Csp2 NC=C 112.322 40.8765 -16.3944 0

1353

angle 0 HC Csp2 CO2M 123.706 21.1579 -8.4858 0

1354

angle 0 HC Csp2 NO3 107.774 52.3910 -21.0125 0

1355

angle 0 HC Csp2 NCN+ 116.000 46.8497 -18.7900 0

1356

angle 0 HC Csp2 NM 125.344 40.8765 -16.3944 0

1357

angle 1 HC Csp2 C5A 120.000 39.5811 -15.8748 0

1358

angle 1 HC Csp2 C5B 120.000 39.2933 -15.7594 0

1359

angle 0 HC Csp2 SX 122.009 38.2138 -15.3264 0

1360

angle 1 HC Csp2 N5+ 115.000 47.8572 -19.1941 0

1361

angle 1 O Csp2 N=C 120.520 87.3663 -35.0401 0

1362

angle 0 O Csp2 NC=O 115.921 94.3470 -37.8398 0

1363

angle 0 O Csp2 CR3R 120.560 77.7229 -31.1724 0

1364

angle 0 O Csp2 OM 132.391 84.3438 -33.8278 0

1365

angle 1 O Csp2 Car 114.441 86.2149 -34.5782 0

1366

angle 0 O Csp2 NC=C 119.073 89.1655 -35.7616 0

1367

angle 0 O Csp2 NO3 102.438 117.8078 -47.2492 0

1368

angle 1 N=C Csp2 NC=O 119.802 79.0183 -31.6919 0

1369

angle 1 N=C Csp2 S 127.574 65.8486 -26.4099 0

1370

angle 2 N=C Csp2 Car 119.536 70.5983 -28.3149 0

1371

angle 1 N=C Csp2 NC=C 130.521 66.3524 -26.6120 0

1372

angle 0 NC=O Csp2 CL 112.723 82.3287 -33.0196 0

1373

angle 0 NC=O Csp2 S 117.519 77.5790 -31.1146 0

1374

angle 0 NC=O Csp2 PTET 100.818 82.3287 -33.0196 0

1375

angle 1 NC=O Csp2 Car 117.139 73.4770 -29.4694 0

1376

angle 0 NC=O Csp2 NC=C 126.034 71.1021 -28.5169 0

1377

angle 0 NC=O Csp2 CO2M 120.000 68.4394 -27.4490 0

1378

angle 0 CL Csp2 CL 119.105 72.8293 -29.2097 0

1379

angle 0 CL Csp2 >SN 114.206 79.8819 -32.0383 0

1380

angle 0 CL Csp2 SO2 110.553 86.4308 -34.6648 0

1381

angle 0 CL Csp2 SI 126.646 50.6638 -20.3198 0

1382

angle 0 CL Csp2 CR4R 120.563 64.9850 -26.0636 0

1383

angle 0 CL Csp2 CE4R 122.753 64.1934 -25.7461 0

1384

angle 1 CL Csp2 Car 116.136 70.2385 -28.1706 0

1385

angle 0 CL Csp2 NO3 115.543 77.4351 -31.0569 0

1386

angle 0 BR Csp2 SO2 113.616 81.4652 -32.6733 0

1387

angle 0 S Csp2 S 123.027 71.6778 -28.7479 0

1388

angle 0 S Csp2 OM 133.654 68.3674 -27.4201 0

1389

angle 1 S Csp2 Car 115.757 72.4694 -29.0654 0

1390

angle 0 S Csp2 NC=C 128.924 64.4093 -25.8327 0

1391

angle 0 >SN Csp2 >SN 117.955 75.6359 -30.3353 0

1392

angle 1 SO2 Csp2 Car 106.608 85.1354 -34.1453 0

1393

angle 0 CR3R Csp2 CR3R 122.108 60.5231 -24.2740 0

1394

angle 3 CR3R Csp2 CR3R 58.963 12.9538 -5.1954 0

1395

angle 1 CR3R Csp2 Car 124.693 58.0043 -23.2638 0

1396

angle 1 CE4R Csp2 Car 123.816 61.0989 -24.5049 0

1397

angle 1 OM Csp2 Car 128.032 71.3180 -28.6035 0

1398

angle 0 NC=C Csp2 NC=C 128.436 68.2954 -27.3913 0

1399

angle 0 NC=C Csp2 NGD+ 120.987 77.1472 -30.9415 0

1400

angle 1 NC=C Csp2 C5A 124.268 66.3524 -26.6120 0

1401

angle 1 NC=C Csp2 C5B 121.881 68.7272 -27.5645 0

1402

angle 0 NC=C Csp2 SX 135.317 59.0119 -23.6679 0

1403

angle 0 NO3 Csp2 NO3 108.095 92.4039 -37.0605 0

1404

angle 2 C5B Csp2 C5B 120.342 63.9055 -25.6306 0

1405

angle 0 * C= * 117.300 0.0000 -0.0000 0

1406

angle 1 * C= * 115.800 0.0000 -0.0000 0

1407

angle 4 * C= * 90.800 0.0000 -0.0000 0

1408

angle 7 * C= * 91.100 0.0000 -0.0000 0

1409

angle 8 * C= * 88.900 0.0000 -0.0000 0

1410

angle 0 C C= C 118.016 82.8325 -33.2217 0

1411

angle 1 C C= Csp2 116.853 79.5940 -31.9228 0

1412

angle 1 C C= C= 114.612 87.3663 -35.0401 0

1413

angle 0 C C= HC 117.280 58.1483 -23.3216 0

1414

angle 0 C C= O 109.716 75.0602 -30.1044 0

1415

angle 0 C C= O= 124.410 67.5038 -27.0738 0

1416

angle 0 C C= N=C 119.788 70.3824 -28.2283 0

1417

angle 1 C C= N=C 115.132 74.7004 -29.9601 0

1418

angle 0 C C= NC=O 112.735 70.8142 -28.4015 0

1419

angle 0 C C= CL 113.972 72.4694 -29.0654 0

1420

angle 0 C C= S 113.612 73.6929 -29.5560 0

1421

angle 0 C C= S=C 119.986 68.2954 -27.3913 0

1422

angle 0 C C= SO2 134.097 52.6789 -21.1279 0

1423

angle 0 C C= CR4R 120.312 59.7315 -23.9565 0

1424

angle 0 C C= CR3R 115.001 66.7842 -26.7852 0

1425

angle 0 C C= OM 122.808 76.1397 -30.5374 0

1426

angle 1 C C= Car 115.191 75.6359 -30.3353 0

1427

angle 1 C C= NPYL 107.895 84.7756 -34.0010 0

1428

angle 0 C C= NC=C 118.457 70.4544 -28.2572 0

1429

angle 0 C C= CO2M 116.681 64.5532 -25.8904 0

1430

angle 0 C C= NC#N 113.731 75.2761 -30.1910 0

1431

angle 0 C C= NO3 109.019 81.4652 -32.6733 0

1432

angle 0 C C= O=+ 116.573 83.4802 -33.4814 0

1433

angle 0 C C= =N= 115.065 75.7079 -30.3642 0

1434

angle 0 C C= N+= 111.322 81.6810 -32.7599 0

1435

angle 1 C C= NPD+ 108.129 83.6241 -33.5392 0

1436

angle 0 C C= NM 111.523 80.5296 -32.2980 0

1437

angle 1 C C= C5A 117.001 65.4168 -26.2367 0

1438

angle 1 C C= C5B 118.253 63.8336 -25.6018 0

1439

angle 0 C C= N2OX 110.666 82.1848 -32.9619 0

1440

angle 0 C C= =SO 116.851 72.6853 -29.1519 0

1441

angle 0 C C= -P=C 128.037 46.4898 -18.6457 0

1442

angle 2 Csp2 C= Csp2 112.562 70.2385 -28.1706 0

1443

angle 6 Csp2 C= Csp2 62.792 11.2986 -4.5315 0

1444

angle 2 Csp2 C= C= 113.239 68.8712 -27.6222 0

1445

angle 1 Csp2 C= HC 115.350 64.8411 -26.0058 0

1446

angle 1 Csp2 C= O 106.510 67.0720 -26.9006 0

1447

angle 1 Csp2 C= O= 122.623 67.3599 -27.0161 0

1448

angle 1 Csp2 C= N=C 122.253 59.8035 -23.9854 0

1449

angle 2 Csp2 C= N=C 111.408 80.6016 -32.3269 0

1450

angle 1 Csp2 C= NC=O 111.721 74.9882 -30.0756 0

1451

angle 1 Csp2 C= CL 120.769 64.8411 -26.0058 0

1452

angle 1 Csp2 C= S 112.105 76.0677 -30.5085 0

1453

angle 1 Csp2 C= S=C 124.850 63.4018 -25.4286 0

1454

angle 1 Csp2 C= CR3R 113.027 69.7347 -27.9685 0

1455

angle 1 Csp2 C= PTET 109.794 61.3867 -24.6204 0

1456

angle 2 Csp2 C= Car 112.935 70.0226 -28.0840 0

1457

angle 2 Csp2 C= NPYL 107.592 86.1429 -34.5494 0

1458

angle 1 Csp2 C= NC=C 123.437 65.4888 -26.2656 0

1459

angle 1 Csp2 C= NC#N 111.169 79.5221 -31.8940 0

1460

angle 1 Csp2 C= =N= 114.032 77.8669 -31.2301 0

1461

angle 1 Csp2 C= N+= 118.588 72.8293 -29.2097 0

1462

angle 1 Csp2 C= NCN+ 107.278 85.3513 -34.2319 0

1463

angle 1 Csp2 C= NGD+ 108.909 82.8325 -33.2217 0

1464

angle 2 Csp2 C= C5A 116.947 66.0645 -26.4965 0

1465

angle 2 Csp2 C= C5B 110.084 74.3405 -29.8158 0

1466

angle 1 Csp2 C= N2OX 117.597 73.5489 -29.4983 0

1467

angle 2 C= C= C= 121.775 59.1558 -23.7256 0

1468

angle 8 C= C= C= 89.965 92.1161 -36.9450 0

1469

angle 1 C= C= HC 113.762 67.8636 -27.2181 0

1470

angle 1 C= C= O 103.030 67.2879 -26.9872 0

1471

angle 1 C= C= O= 117.024 66.1365 -26.5254 0

1472

angle 1 C= C= N=C 115.704 75.5640 -30.3065 0

1473

angle 1 C= C= NC=O 110.421 81.2493 -32.5867 0

1474

angle 1 C= C= CL 111.492 75.7799 -30.3931 0

1475

angle 1 C= C= S 97.562 100.0323 -40.1200 0

1476

angle 1 C= C= S=C 111.888 78.5865 -31.5187 0

1477

angle 1 C= C= CR4R 110.910 70.3105 -28.1995 0

1478

angle 1 C= C= CR3R 110.295 72.6853 -29.1519 0

1479

angle 8 C= C= CE4R 87.789 97.3696 -39.0521 0

1480

angle 2 C= C= Car 114.949 67.0720 -26.9006 0

1481

angle 2 C= C= NPYL 105.384 89.0215 -35.7039 0

1482

angle 1 C= C= NC=C 117.124 72.1816 -28.9499 0

1483

angle 1 C= C= CO2M 124.361 56.8529 -22.8020 0

1484

angle 1 C= C= NO3 121.023 66.1365 -26.5254 0

1485

angle 1 C= C= =N= 109.169 84.1998 -33.7701 0

1486

angle 2 C= C= C5A 112.685 70.5983 -28.3149 0

1487

angle 2 C= C= C5B 118.840 63.3298 -25.3997 0

1488

angle 1 C= C= N2OX 111.860 80.5296 -32.2980 0

1489

angle 1 Csp C= O 111.750 91.3244 -36.6275 0

1490

angle 1 Csp C= O= 120.852 81.0334 -32.5001 0

1491

angle 1 Csp C= N=C 109.833 85.7831 -34.4051 0

1492

angle 2 Csp C= Car 114.081 69.3749 -27.8242 0

1493

angle 0 HC C= HC 116.699 42.7476 -17.1448 0

1494

angle 0 HC C= O 108.253 58.9399 -23.6390 0

1495

angle 0 HC C= O= 123.439 48.2170 -19.3384 0

1496

angle 0 HC C= N=C 119.491 44.8346 -17.9818 0

1497

angle 1 HC C= N=C 117.168 45.9141 -18.4148 0

1498

angle 0 HC C= NC=O 111.761 62.8980 -25.2265 0

1499

angle 0 HC C= S=C 124.405 37.5661 -15.0666 0

1500

angle 1 HC C= Car 116.400 40.5886 -16.2789 0

1501

angle 0 HC C= NC=C 111.684 69.0151 -27.6799 0

1502

angle 0 HC C= =N= 118.000 46.3459 -18.5880 0

1503

angle 0 HC C= N+= 115.471 58.7240 -23.5525 0

1504

angle 1 HC C= C5A 118.000 40.2288 -16.1346 0

1505

angle 1 HC C= C5B 117.000 40.7326 -16.3366 0

1506

angle 0 HC C= N2OX 113.698 50.3760 -20.2043 0

1507

angle 0 O C= O 109.094 120.7584 -48.4326 0

1508

angle 0 O C= O= 124.425 83.1204 -33.3371 0

1509

angle 0 O C= N=C 119.478 91.7562 -36.8007 0

1510

angle 1 O C= N=C 111.868 101.9034 -40.8704 0

1511

angle 0 O C= NC=O 112.187 101.1118 -40.5529 0

1512

angle 0 O C= S=C 116.317 91.3244 -36.6275 0

1513

angle 0 O C= CR4R 113.581 85.0634 -34.1164 0

1514

angle 4 O C= CR4R 93.130 107.5887 -43.1506 0

1515

angle 0 O C= CR3R 110.826 91.8282 -36.8296 0

1516

angle 7 O C= CE4R 93.191 110.1075 -44.1609 0

1517

angle 1 O C= Car 102.881 58.1483 -23.3216 0

1518

angle 1 O C= NPYL 104.655 115.9367 -46.4988 0

1519

angle 0 O C= NC=C 113.565 98.6649 -39.5716 0

1520

angle 0 O C= CO2M 102.658 106.2933 -42.6311 0

1521

angle 0 O C= NC#N 114.183 95.7144 -38.3882 0

1522

angle 0 O C= NSO 115.328 94.6349 -37.9553 0

1523

angle 0 O C= O=+ 120.427 101.3996 -40.6684 0

1524

angle 0 O C= N+= 110.510 107.5887 -43.1506 0

1525

angle 0 O C= NM 112.542 102.2632 -41.0148 0

1526

angle 1 O C= C5A 109.082 96.3620 -38.6480 0

1527

angle 1 O C= C5B 111.993 91.1805 -36.5698 0

1528

angle 1 O C= CIM+ 113.698 90.3889 -36.2523 0

1529

angle 1 O= C= N=C 127.084 82.5446 -33.1062 0

1530

angle 0 O= C= NC=O 127.152 65.2729 -26.1790 0

1531

angle 0 O= C= CL 130.049 70.8142 -28.4015 0

1532

angle 0 O= C= S 123.313 79.2342 -31.7785 0

1533

angle 0 O= C= CR4R 129.492 51.3115 -20.5795 0

1534

angle 0 O= C= CR3R 121.851 78.6585 -31.5476 0

1535

angle 1 O= C= CE4R 129.010 69.9506 -28.0551 0

1536

angle 1 O= C= Car 119.968 52.8228 -21.1857 0

1537

angle 1 O= C= NPYL 116.727 97.2976 -39.0232 0

1538

angle 0 O= C= CO2M 112.087 92.1880 -36.9739 0

1539

angle 0 O= C= NC#N 124.549 83.6961 -33.5680 0

1540

angle 0 O= C= NSO 127.879 80.1698 -32.1537 0

1541

angle 1 O= C= N+= 114.184 92.6918 -37.1759 0

1542

angle 0 O= C= NCN+ 120.056 90.5328 -36.3100 0

1543

angle 0 O= C= NGD+ 123.854 84.5597 -33.9144 0

1544

angle 1 O= C= NPD+ 117.081 95.2106 -38.1862 0

1545

angle 0 O= C= NM 129.349 81.2493 -32.5867 0

1546

angle 1 O= C= C5A 126.456 74.5564 -29.9024 0

1547

angle 1 O= C= C5B 124.133 77.0752 -30.9126 0

1548

angle 1 O= C= C5 132.047 68.7272 -27.5645 0

1549

angle 1 N=C C= N=C 120.094 80.5296 -32.2980 0

1550

angle 2 N=C C= N=C 124.131 73.4770 -29.4694 0

1551

angle 0 N=C C= NC=O 120.697 79.5221 -31.8940 0

1552

angle 1 N=C C= NC=O 116.608 83.0484 -33.3083 0

1553

angle 0 N=C C= CL 118.046 75.9958 -30.4797 0

1554

angle 0 N=C C= S 119.679 74.5564 -29.9024 0

1555

angle 1 N=C C= S 118.787 74.9882 -30.0756 0

1556

angle 1 N=C C= S=C 127.665 67.3599 -27.0161 0

1557

angle 0 N=C C= >SN 117.902 74.4845 -29.8735 0

1558

angle 0 N=C C= SO2 114.698 80.6735 -32.3558 0

1559

angle 0 N=C C= CR4R 120.437 68.4394 -27.4490 0

1560

angle 0 N=C C= CR3R 116.861 74.8443 -30.0178 0

1561

angle 0 N=C C= PTET 109.442 68.7272 -27.5645 0

1562

angle 0 N=C C= OM 134.470 75.8518 -30.4219 0

1563

angle 1 N=C C= Car 119.569 71.7498 -28.7767 0

1564

angle 2 N=C C= Car 114.740 76.2836 -30.5951 0

1565

angle 0 N=C C= NC=C 128.078 60.7390 -24.3606 0

1566

angle 1 N=C C= NC=C 124.152 73.2611 -29.3828 0

1567

angle 0 N=C C= CO2M 112.513 80.1698 -32.1537 0

1568

angle 0 N=C C= NO3 102.140 107.7326 -43.2084 0

1569

angle 2 N=C C= N+= 108.056 89.5253 -35.9060 0

1570

angle 1 N=C C= CNN+ 118.096 74.7004 -29.9601 0

1571

angle 1 N=C C= C5A 120.054 72.2535 -28.9788 0

1572

angle 1 N=C C= C5B 117.060 75.7799 -30.3931 0

1573

angle 1 N=C C= CIM+ 124.150 69.0151 -27.6799 0

1574

angle 0 NC=O C= NC=O 114.923 116.0087 -46.5277 0

1575

angle 0 NC=O C= S 112.206 83.9839 -33.6835 0

1576

angle 0 NC=O C= S=C 123.150 72.3255 -29.0076 0

1577

angle 0 NC=O C= SO2 106.052 93.4834 -37.4934 0

1578

angle 0 NC=O C= CR4R 115.213 73.3330 -29.4117 0

1579

angle 4 NC=O C= CR4R 92.724 96.2901 -38.6191 0

1580

angle 0 NC=O C= CR3R 113.651 77.4351 -31.0569 0

1581

angle 7 NC=O C= CE4R 90.508 103.4866 -41.5054 0

1582

angle 0 NC=O C= OM 122.649 88.0140 -35.2998 0

1583

angle 1 NC=O C= Car 112.495 79.2342 -31.7785 0

1584

angle 1 NC=O C= NPYL 104.419 103.1988 -41.3900 0

1585

angle 0 NC=O C= NC=C 119.697 78.6585 -31.5476 0

1586

angle 0 NC=O C= NC#N 115.929 82.3287 -33.0196 0

1587

angle 0 NC=O C= O=+ 114.685 98.9528 -39.6870 0

1588

angle 0 NC=O C= NCN+ 109.590 92.5479 -37.1182 0

1589

angle 0 NC=O C= NGD+ 113.168 86.3588 -34.6360 0

1590

angle 1 NC=O C= C5A 114.623 77.3631 -31.0281 0

1591

angle 1 NC=O C= C5B 113.233 79.0183 -31.6919 0

1592

angle 1 NC=O C= C5 109.543 85.0634 -34.1164 0

1593

angle 0 F C= NC=C 113.244 93.2675 -37.4068 0

1594

angle 0 F C= -P=C 120.964 61.1708 -24.5338 0

1595

angle 0 CL C= NC=C 115.284 78.8024 -31.6053 0

1596

angle 1 CL C= C5A 117.217 69.4469 -27.8531 0

1597

angle 0 CL C= =SO 116.502 79.8819 -32.0383 0

1598

angle 0 S C= S 115.620 79.8099 -32.0094 0

1599

angle 0 S C= S=C 124.329 70.5983 -28.3149 0

1600

angle 0 S C= >SN 110.607 85.7111 -34.3762 0

1601

angle 0 S C= SO2 118.034 76.3556 -30.6240 0

1602

angle 4 S C= CR4R 91.041 96.7938 -38.8211 0

1603

angle 1 S C= CE4R 113.753 73.8368 -29.6138 0

1604

angle 1 S C= Car 113.305 74.6284 -29.9313 0

1605

angle 0 S C= NC=C 117.388 76.7154 -30.7683 0

1606

angle 1 S C= CNN+ 122.260 64.4813 -25.8615 0

1607

angle 0 S C= N2OX 102.583 101.2557 -40.6107 0

1608

angle 0 S C= =SO 119.117 77.4351 -31.0569 0

1609

angle 1 S=C C= CE4R 117.695 71.3180 -28.6035 0

1610

angle 0 S=C C= OM 130.230 74.1247 -29.7292 0

1611

angle 1 S=C C= Car 121.415 67.2159 -26.9583 0

1612

angle 1 S=C C= NPYL 123.196 72.2535 -28.9788 0

1613

angle 0 S=C C= NM 126.347 69.3030 -27.7954 0

1614

angle 1 S=C C= C5A 117.454 72.3975 -29.0365 0

1615

angle 1 S=C C= C5B 114.110 76.5715 -30.7106 0

1616

angle 0 >SN C= >SN 123.528 67.5758 -27.1026 0

1617

angle 1 SO2 C= Car 118.188 68.2235 -27.3624 0

1618

angle 4 CR4R C= CR4R 94.800 107.5887 -43.1506 0

1619

angle 4 CR4R C= CR3R 89.459 92.5479 -37.1182 0

1620

angle 7 CR4R C= Car 89.733 92.2600 -37.0028 0

1621

angle 4 CR4R C= NC#N 90.526 99.6005 -39.9468 0

1622

angle 0 CR3R C= CR3R 115.334 67.0720 -26.9006 0

1623

angle 4 CR3R C= CR3R 83.915 107.6607 -43.1795 0

1624

angle 1 CR3R C= Car 114.995 67.6477 -27.1315 0

1625

angle 1 PTET C= Car 123.404 48.7208 -19.5405 0

1626

angle 0 PTET C= N2OX 131.520 47.5693 -19.0786 0

1627

angle 2 Car C= Car 115.566 67.1440 -26.9295 0

1628

angle 1 Car C= NC=C 118.790 71.0301 -28.4881 0

1629

angle 1 Car C= CO2M 119.565 62.1783 -24.9379 0

1630

angle 1 Car C= NC#N 110.383 80.9614 -32.4712 0

1631

angle 1 Car C= NO3 110.268 80.6016 -32.3269 0

1632

angle 1 Car C= N+= 117.645 74.3405 -29.8158 0

1633

angle 1 Car C= NM 114.132 78.0828 -31.3167 0

1634

angle 2 Car C= C5A 116.163 67.2159 -26.9583 0

1635

angle 2 Car C= C5B 114.701 68.7272 -27.5645 0

1636

angle 1 Car C= N2OX 114.460 78.0108 -31.2878 0

1637

angle 2 NPYL C= NPYL 112.582 88.5898 -35.5307 0

1638

angle 0 NC=C C= NC=C 117.002 82.4727 -33.0774 0

1639

angle 1 NC=C C= C5A 126.089 63.9055 -25.6306 0

1640

angle 1 NC=C C= C5B 110.889 82.4007 -33.0485 0

1641

angle 0 NC=C C= -P=C 122.163 56.8529 -22.8020 0

1642

angle 0 NO3 C= =N= 105.849 99.4566 -39.8891 0

1643

angle 1 NCN+ C= C5B 104.747 91.1805 -36.5698 0

1644

angle 2 C5B C= C5B 113.280 71.1741 -28.5458 0

1645

angle 0 * Csp * 180.000 0.0000 0.0000 0

1646

angle 1 * Csp * 180.000 0.0000 0.0000 0

1647

angle 0 C Csp Csp 180.000 60.8834 0.0000 0

1648

angle 0 C Csp NSP 180.000 66.6407 0.0000 0

1649

angle 0 Csp2 Csp Csp2 180.000 63.6182 0.0000 0

1650

angle 1 Csp2 Csp Csp 180.000 62.1788 0.0000 0

1651

angle 0 Csp2 Csp CE4R 180.000 63.9060 0.0000 0

1652

angle 1 Csp2 Csp NSP 180.000 68.2240 0.0000 0

1653

angle 1 C= Csp Csp 180.000 61.4592 0.0000 0

1654

angle 1 C= Csp NSP 180.000 67.5043 0.0000 0

1655

angle 0 Csp Csp HC 180.000 40.4450 0.0000 0

1656

angle 0 Csp Csp O 180.000 79.3068 0.0000 0

1657

angle 0 Csp Csp NC=O 180.000 69.9512 0.0000 0

1658

angle 1 Csp Csp Car 180.000 61.8910 0.0000 0

1659

angle 0 O= Csp N=C 180.000 93.2683 0.0000 0

1660

angle 1 N=C Csp NSP 180.000 77.2918 0.0000 0

1661

angle 0 S Csp NSP 180.000 70.0951 0.0000 0

1662

angle 0 CR4R Csp NSP 180.000 67.5043 0.0000 0

1663

angle 0 CR3R Csp NSP 180.000 67.9361 0.0000 0

1664

angle 1 Car Csp NSP 180.000 67.9361 0.0000 0

1665

angle 0 NSP Csp NC#N 180.000 77.8675 0.0000 0

1666

angle 1 NSP Csp C5A 180.000 68.2240 0.0000 0

1667

angle 1 NSP Csp C5B 180.000 68.0801 0.0000 0

1668

angle 0 * O * 110.400 0.0000 -0.0000 0

1669

angle 3 * O * 57.900 0.0000 -0.0000 0

1670

angle 4 * O * 90.200 0.0000 -0.0000 0

1671

angle 0 C O C 106.926 86.1429 -34.5494 0

1672

angle 0 C O Csp2 103.614 69.5908 -27.9108 0

1673

angle 0 C O C= 108.055 66.4243 -26.6408 0

1674

angle 0 C O O 103.905 135.5833 -54.3785 0

1675

angle 0 C O N 105.422 117.2321 -47.0183 0

1676

angle 0 C O N=C 106.496 117.1601 -46.9895 0

1677

angle 0 C O NC=O 105.317 119.1752 -47.7976 0

1678

angle 0 C O S 111.230 106.5092 -42.7177 0

1679

angle 0 C O >SN 111.951 107.4448 -43.0929 0

1680

angle 0 C O SO2 116.346 98.5930 -39.5427 0

1681

angle 0 C O SI 114.943 78.6585 -31.5476 0

1682

angle 0 C O CR4R 112.833 94.7068 -37.9841 0

1683

angle 0 C O HO 106.503 57.0688 -22.8886 0

1684

angle 0 C O CR3R 109.759 100.1043 -40.1489 0

1685

angle 0 C O PTET 115.581 78.8024 -31.6053 0

1686

angle 0 C O P 112.081 84.1998 -33.7701 0

1687

angle 0 C O Car 102.846 77.3631 -31.0281 0

1688

angle 0 C O NC=C 103.733 123.7090 -49.6160 0

1689

angle 0 C O CO2M 109.046 104.6381 -41.9673 0

1690

angle 0 C O NC#N 105.462 118.1676 -47.3936 0

1691

angle 0 C O NO3 105.875 118.1676 -47.3936 0

1692

angle 0 C O C5A 109.545 104.2783 -41.8229 0

1693

angle 0 C O C5B 106.848 108.8121 -43.6413 0

1694

angle 0 Csp2 O Csp2 113.339 97.4415 -39.0809 0

1695

angle 0 Csp2 O C= 98.438 48.2890 -19.3673 0

1696

angle 0 Csp2 O SO2 117.169 98.2332 -39.3984 0

1697

angle 0 Csp2 O PTET 120.078 73.7648 -29.5849 0

1698

angle 0 Csp2 O HOCC 105.727 58.7240 -23.5525 0

1699

angle 0 Csp2 O Car 110.694 102.0473 -40.9282 0

1700

angle 0 Csp2 O CNN+ 114.785 96.5060 -38.7057 0

1701

angle 0 C= O C= 110.067 104.7101 -41.9961 0

1702

angle 0 C= O Csp 112.404 101.3996 -40.6684 0

1703

angle 0 C= O N 105.872 118.5994 -47.5667 0

1704

angle 0 C= O NC=O 108.437 114.8572 -46.0658 0

1705

angle 0 C= O SO2 121.468 91.6843 -36.7719 0

1706

angle 0 C= O SI 119.840 73.3330 -29.4117 0

1707

angle 0 C= O CR4R 111.381 99.2407 -39.8025 0

1708

angle 4 C= O CR4R 91.216 125.7960 -50.4531 0

1709

angle 0 C= O CR3R 113.491 95.5704 -38.3305 0

1710

angle 0 C= O HOCO 111.948 41.9560 -16.8273 0

1711

angle 0 C= O PTET 121.410 72.3975 -29.0365 0

1712

angle 0 C= O HOCC 111.417 63.0419 -25.2843 0

1713

angle 0 C= O Car 95.300 44.1869 -17.7221 0

1714

angle 0 C= O C5B 111.483 102.4791 -41.1014 0

1715

angle 0 Csp O SO2 115.233 102.4072 -41.0725 0

1716

angle 0 O O HO 95.697 98.0173 -39.3118 0

1717

angle 0 N O HO 99.409 59.8754 -24.0143 0

1718

angle 0 N=C O HO 101.592 80.2417 -32.1826 0

1719

angle 0 NC=O O HO 99.688 66.4243 -26.6408 0

1720

angle 0 SO2 O SO2 125.242 96.0022 -38.5037 0

1721

angle 0 SO2 O HOS 115.364 58.4361 -23.4370 0

1722

angle 0 SO2 O Car 114.473 102.8390 -41.2457 0

1723

angle 0 SO2 O NPYL 114.152 112.1225 -44.9690 0

1724

angle 0 SO2 O NC#N 108.479 123.0613 -49.3563 0

1725

angle 0 SI O SI 141.096 46.2020 -18.5302 0

1726

angle 0 SI O HO 118.204 42.9635 -17.2314 0

1727

angle 0 SI O Car 124.421 67.7197 -27.1604 0

1728

angle 4 CR4R O CR4R 89.100 96.3620 -38.6480 0

1729

angle 0 CR4R O HO 104.587 67.9356 -27.2470 0

1730

angle 0 CR4R O Car 110.394 100.3202 -40.2355 0

1731

angle 0 HO O NC=C 101.417 80.8894 -32.4424 0

1732

angle 0 HO O NC#N 103.253 76.1397 -30.5374 0

1733

angle 0 HO O N+= 100.000 84.5597 -33.9144 0

1734

angle 0 HO O NCN+ 101.000 81.9689 -32.8753 0

1735

angle 3 CR3R O CR3R 58.680 17.4157 -6.9849 0

1736

angle 3 CR3R O NC#N 57.087 20.0784 -8.0529 0

1737

angle 0 HOCO O PTET 118.533 43.6832 -17.5200 0

1738

angle 0 PTET O PTET 129.375 55.9173 -22.4268 0

1739

angle 0 PTET O Car 115.923 79.0903 -31.7208 0

1740

angle 0 P O Car 116.692 78.4426 -31.4610 0

1741

angle 0 HOCC O CE4R 108.000 70.9582 -28.4592 0

1742

angle 0 HOCC O Car 105.409 52.2471 -20.9548 0

1743

angle 0 HOCC O C5B 108.922 66.4243 -26.6408 0

1744

angle 0 Car O Car 108.967 105.2138 -42.1982 0

1745

angle 0 Car O NPD+ 108.274 115.6488 -46.3833 0

1746

angle 0 * N * 110.400 0.0000 -0.0000 0

1747

angle 3 * N * 58.500 0.0000 -0.0000 0

1748

angle 4 * N * 95.000 0.0000 -0.0000 0

1749

angle 0 C N C 107.018 78.4426 -31.4610 0

1750

angle 0 C N O 102.829 93.3395 -37.4357 0

1751

angle 0 C N N 105.708 96.9378 -38.8789 0

1752

angle 0 C N N=C 114.240 85.0634 -34.1164 0

1753

angle 0 C N NC=O 108.079 94.0591 -37.7243 0

1754

angle 0 C N S 118.283 78.0828 -31.3167 0

1755

angle 0 C N >SN 117.478 78.8744 -31.6342 0

1756

angle 0 C N SI 122.759 56.0613 -22.4845 0

1757

angle 0 C N CR4R 105.873 87.8701 -35.2421 0

1758

angle 0 C N CR3R 109.200 82.5446 -33.1062 0

1759

angle 0 C N HN 109.062 54.9098 -22.0227 0

1760

angle 0 C N PTET 117.482 62.2503 -24.9668 0

1761

angle 0 C N P 112.630 66.6402 -26.7274 0

1762

angle 0 C N NC=C 105.609 98.0892 -39.3407 0

1763

angle 0 C N NO3 110.149 91.1086 -36.5409 0

1764

angle 0 C N N=O 111.092 91.0366 -36.5121 0

1765

angle 0 O N O 107.296 127.8110 -51.2612 0

1766

angle 0 O N >SN 105.334 119.7509 -48.0285 0

1767

angle 0 O N CR3R 107.100 104.7820 -42.0250 0

1768

angle 0 O N HN 100.510 61.9625 -24.8513 0

1769

angle 3 N N N 60.000 16.5521 -6.6386 0

1770

angle 0 N N HN 108.917 56.9968 -22.8597 0

1771

angle 0 N N PTET 110.595 76.8593 -30.8260 0

1772

angle 0 N N P 110.816 75.3481 -30.2199 0

1773

angle 0 N=C N HN 108.864 59.8754 -24.0143 0

1774

angle 4 NC=O N CR4R 84.690 129.8981 -52.0983 0

1775

angle 0 NC=O N HN 106.788 60.8830 -24.4184 0

1776

angle 0 CL N CR3R 107.439 88.3019 -35.4153 0

1777

angle 0 S N SI 125.674 60.8110 -24.3895 0

1778

angle 4 >SN N >SN 110.056 86.2149 -34.5782 0

1779

angle 0 >SN N HN 116.842 46.5618 -18.6746 0

1780

angle 0 SI N HN 112.000 39.0054 -15.6439 0

1781

angle 4 CR4R N CR4R 90.370 79.3781 -31.8362 0

1782

angle 0 CR4R N HN 113.359 49.2245 -19.7425 0

1783

angle 3 CR3R N CR3R 57.087 15.0408 -6.0324 0

1784

angle 0 CR3R N HN 110.033 50.1601 -20.1177 0

1785

angle 0 CR3R N PTET 115.361 64.4813 -25.8615 0

1786

angle 0 HN N HN 105.998 42.8196 -17.1737 0

1787

angle 0 HN N PTET 117.000 36.7025 -14.7203 0

1788

angle 0 HN N P 110.959 39.7970 -15.9614 0

1789

angle 0 HN N N+ 109.000 58.1483 -23.3216 0

1790

angle 0 HN N NPYL 111.820 54.4780 -21.8495 0

1791

angle 0 HN N NC=C 108.120 58.9399 -23.6390 0

1792

angle 0 HN N NC#N 106.222 61.6746 -24.7359 0

1793

angle 0 HN N NCN+ 106.000 62.4662 -25.0534 0

1794

angle 0 HN N NGD+ 105.092 63.0419 -25.2843 0

1795

angle 0 * N=C * 111.500 0.0000 -0.0000 0

1796

angle 1 * N=C * 109.100 0.0000 -0.0000 0

1797

angle 0 C N=C C= 106.409 63.1859 -25.3420 0

1798

angle 0 C N=C N=C 110.005 93.9872 -37.6955 0

1799

angle 0 C N=C =N= 113.995 87.5103 -35.0978 0

1800

angle 0 C N=C N2OX 106.413 100.1043 -40.1489 0

1801

angle 1 Csp2 N=C C= 109.856 89.3814 -35.8482 0

1802

angle 1 Csp2 N=C N=C 112.528 93.9872 -37.6955 0

1803

angle 1 C= N=C C= 111.488 86.6467 -34.7514 0

1804

angle 1 C= N=C Csp 113.272 85.9270 -34.4628 0

1805

angle 0 C= N=C O 106.872 113.6338 -45.5752 0

1806

angle 0 C= N=C N 108.822 99.7444 -40.0045 0

1807

angle 1 C= N=C N=C 108.355 100.0323 -40.1200 0

1808

angle 0 C= N=C NC=O 109.548 98.2332 -39.3984 0

1809

angle 0 C= N=C CL 103.303 98.8089 -39.6293 0

1810

angle 0 C= N=C S 110.780 91.0366 -36.5121 0

1811

angle 0 C= N=C SO2 114.743 86.7186 -34.7803 0

1812

angle 0 C= N=C CR4R 109.751 86.2149 -34.5782 0

1813

angle 0 C= N=C PTET 119.927 62.8260 -25.1977 0

1814

angle 0 C= N=C HN=C 108.779 58.8679 -23.6102 0

1815

angle 0 C= N=C N+ 108.199 97.5135 -39.1098 0

1816

angle 0 C= N=C OM 109.907 108.7401 -43.6125 0

1817

angle 1 C= N=C Car 111.663 85.2793 -34.2030 0

1818

angle 1 C= N=C NPYL 108.538 100.4641 -40.2932 0

1819

angle 0 C= N=C NC=C 109.440 98.2332 -39.3984 0

1820

angle 0 C= N=C CO2M 112.551 84.1279 -33.7412 0

1821

angle 0 C= N=C NO3 109.796 98.5210 -39.5139 0

1822

angle 1 C= N=C =N= 110.578 97.2256 -38.9943 0

1823

angle 1 C= N=C N+= 98.943 118.2396 -47.4224 0

1824

angle 0 C= N=C NCN+ 106.195 102.9829 -41.3034 0

1825

angle 0 C= N=C NGD+ 109.289 98.9528 -39.6870 0

1826

angle 1 C= N=C CNN+ 115.780 80.9614 -32.4712 0

1827

angle 1 C= N=C C5A 109.989 89.7412 -35.9925 0

1828

angle 1 C= N=C C5B 106.461 93.6993 -37.5800 0

1829

angle 1 C= N=C C5 106.641 95.2106 -38.1862 0

1830

angle 1 C= N=C N5+ 101.581 112.7702 -45.2288 0

1831

angle 0 Csp N=C SI 161.741 32.8164 -13.1617 0

1832

angle 1 Csp N=C N2OX 108.868 100.8959 -40.4664 0

1833

angle 0 O N=C N2OX 105.043 129.1064 -51.7808 0

1834

angle 0 N=C N=C NC=O 109.154 109.2439 -43.8145 0

1835

angle 1 N=C N=C Car 108.014 100.5361 -40.3220 0

1836

angle 0 N=C N=C NC=C 106.413 114.7133 -46.0081 0

1837

angle 0 N=C N=C NM 114.417 100.0323 -40.1200 0

1838

angle 1 N=C N=C C5A 112.325 94.9947 -38.0996 0

1839

angle 1 N=C N=C C5B 109.711 97.2976 -39.0232 0

1840

angle 1 Car N=C =N= 110.162 96.6499 -38.7634 0

1841

angle 1 Car N=C N2OX 111.871 93.2675 -37.4068 0

1842

angle 0 NC=C N=C N2OX 108.056 110.6832 -44.3918 0

1843

angle 1 =N= N=C C5B 111.149 94.8508 -38.0418 0

1844

angle 0 * NC=O * 117.500 0.0000 -0.0000 0

1845

angle 3 * NC=O * 58.900 0.0000 -0.0000 0

1846

angle 4 * NC=O * 92.900 0.0000 -0.0000 0

1847

angle 0 C NC=O C 117.909 80.3857 -32.2403 0

1848

angle 0 C NC=O Csp2 118.916 72.2535 -28.9788 0

1849

angle 0 C NC=O C= 119.600 59.0838 -23.6968 0

1850

angle 0 C NC=O O 108.865 84.8475 -34.0298 0

1851

angle 0 C NC=O N 116.189 81.8250 -32.8176 0

1852

angle 0 C NC=O N=C 117.005 81.4652 -32.6733 0

1853

angle 0 C NC=O NC=O 111.009 89.7412 -35.9925 0

1854

angle 0 C NC=O >SN 122.388 72.9732 -29.2674 0

1855

angle 0 C NC=O CR4R 119.679 69.0871 -27.7088 0

1856

angle 0 C NC=O PTET 125.390 53.6144 -21.5032 0

1857

angle 0 C NC=O HN2 120.066 39.7251 -15.9325 0

1858

angle 0 C NC=O Car 116.332 74.7004 -29.9601 0

1859

angle 0 C NC=O NPYL 120.838 76.2836 -30.5951 0

1860

angle 0 C NC=O NC=C 113.314 85.9270 -34.4628 0

1861

angle 0 C NC=O CO2M 118.033 74.1966 -29.7581 0

1862

angle 0 C NC=O NO3 109.599 91.2525 -36.5987 0

1863

angle 0 C NC=O C5A 122.185 68.2954 -27.3913 0

1864

angle 0 C NC=O C5B 121.315 69.0871 -27.7088 0

1865

angle 0 Csp2 NC=O Csp2 112.878 82.4727 -33.0774 0

1866

angle 0 Csp2 NC=O C= 120.703 71.9657 -28.8633 0

1867

angle 0 Csp2 NC=O O 111.609 101.1118 -40.5529 0

1868

angle 0 Csp2 NC=O CR4R 111.544 81.4652 -32.6733 0

1869

angle 0 Csp2 NC=O HN2 118.553 45.9141 -18.4148 0

1870

angle 0 Csp2 NC=O Car 121.506 70.3105 -28.1995 0

1871

angle 0 C= NC=O C= 120.274 51.0237 -20.4641 0

1872

angle 0 C= NC=O Csp 130.236 62.1783 -24.9379 0

1873

angle 0 C= NC=O O 110.133 69.0871 -27.7088 0

1874

angle 0 C= NC=O N 116.075 84.0559 -33.7123 0

1875

angle 4 C= NC=O N 93.608 109.8916 -44.0743 0

1876

angle 0 C= NC=O N=C 116.443 84.4877 -33.8855 0

1877

angle 0 C= NC=O NC=O 115.377 85.2074 -34.1742 0

1878

angle 0 C= NC=O BR 118.867 71.8217 -28.8056 0

1879

angle 0 C= NC=O I 124.162 62.6821 -25.1399 0

1880

angle 0 C= NC=O S 118.969 77.4351 -31.0569 0

1881

angle 0 C= NC=O >SN 116.612 81.4652 -32.6733 0

1882

angle 0 C= NC=O CR4R 122.540 67.3599 -27.0161 0

1883

angle 4 C= NC=O CR4R 93.349 98.6649 -39.5716 0

1884

angle 0 C= NC=O CR3R 120.929 70.1665 -28.1417 0

1885

angle 0 C= NC=O PTET 122.157 57.1408 -22.9175 0

1886

angle 0 C= NC=O P 117.912 61.0269 -24.4761 0

1887

angle 0 C= NC=O HN2 120.277 41.3803 -16.5964 0

1888

angle 0 C= NC=O N+ 112.201 90.0291 -36.1080 0

1889

angle 0 C= NC=O OM 112.633 100.3921 -40.2643 0

1890

angle 0 C= NC=O Car 118.596 73.6209 -29.5272 0

1891

angle 0 C= NC=O NC=C 113.680 87.5103 -35.0978 0

1892

angle 0 C= NC=O CO2M 115.913 79.0183 -31.6919 0

1893

angle 0 C= NC=O NO3 113.447 87.2224 -34.9823 0

1894

angle 0 C= NC=O C5A 115.381 78.5146 -31.4899 0

1895

angle 0 C= NC=O C5B 117.574 75.4200 -30.2487 0

1896

angle 0 Csp NC=O CR4R 131.702 58.7240 -23.5525 0

1897

angle 0 O NC=O HN2 113.214 59.6595 -23.9277 0

1898

angle 0 O NC=O Car 111.476 100.2482 -40.2066 0

1899

angle 0 N NC=O HN2 117.160 50.5919 -20.2909 0

1900

angle 0 N NC=O Car 115.599 83.9839 -33.6835 0

1901

angle 0 N=C NC=O P 123.206 60.9549 -24.4472 0

1902

angle 0 N=C NC=O HN2 114.501 54.0462 -21.6763 0

1903

angle 0 N=C NC=O Car 113.553 87.9421 -35.2710 0

1904

angle 0 N=C NC=O NPYL 115.309 94.2750 -37.8109 0

1905

angle 0 NC=O NC=O HN2 114.715 52.8948 -21.2145 0

1906

angle 0 NC=O NC=O CO2M 113.743 89.0215 -35.7039 0

1907

angle 0 S NC=O HN2 119.033 44.1869 -17.7221 0

1908

angle 4 CR4R NC=O CR4R 91.694 99.3846 -39.8602 0

1909

angle 0 CR4R NC=O HN2 123.394 39.9410 -16.0191 0

1910

angle 0 CR4R NC=O Car 117.703 72.3975 -29.0365 0

1911

angle 3 CR3R NC=O CR3R 58.894 14.5371 -5.8304 0

1912

angle 0 CR3R NC=O HN2 119.583 43.5392 -17.4623 0

1913

angle 0 PTET NC=O HN2 122.785 32.1687 -12.9019 0

1914

angle 0 HN2 NC=O HN2 115.630 31.3051 -12.5555 0

1915

angle 0 HN2 NC=O N+ 113.000 54.4780 -21.8495 0

1916

angle 0 HN2 NC=O OM 114.000 60.1633 -24.1297 0

1917

angle 0 HN2 NC=O Car 118.227 45.1944 -18.1262 0

1918

angle 0 HN2 NC=O NC=C 113.000 54.2621 -21.7629 0

1919

angle 0 HN2 NC=O CO2M 128.067 40.3008 -16.1635 0

1920

angle 0 HN2 NC=O C5A 118.099 46.0580 -18.4725 0

1921

angle 0 HN2 NC=O C5B 117.575 46.2739 -18.5591 0

1922

angle 0 Car NC=O NC=C 112.412 88.6617 -35.5596 0

1923

angle 0 * S * 97.900 0.0000 -0.0000 0

1924

angle 4 * S * 80.200 0.0000 -0.0000 0

1925

angle 0 C S C 97.335 119.0312 -47.7399 0

1926

angle 0 C S Csp2 97.853 95.0667 -38.1284 0

1927

angle 0 C S C= 97.326 95.3545 -38.2439 0

1928

angle 0 C S Csp 97.370 96.7219 -38.7923 0

1929

angle 0 C S N=C 89.814 124.1408 -49.7892 0

1930

angle 0 C S S 100.316 99.0967 -39.7448 0

1931

angle 0 C S SO2 101.641 94.2031 -37.7821 0

1932

angle 0 C S SI 102.069 72.4694 -29.0654 0

1933

angle 0 C S CR4R 94.913 98.3051 -39.4273 0

1934

angle 0 C S CR3R 99.768 91.2525 -36.5987 0

1935

angle 0 C S PTET 104.732 69.5908 -27.9108 0

1936

angle 0 C S CE4R 95.613 99.2407 -39.8025 0

1937

angle 0 C S Car 97.111 103.5586 -41.5343 0

1938

angle 0 C S NC=C 94.643 111.9066 -44.8824 0

1939

angle 0 C S CNN+ 98.686 93.6274 -37.5512 0

1940

angle 0 C S C5A 98.330 93.8432 -37.6378 0

1941

angle 0 C S C5B 98.066 93.9872 -37.6955 0

1942

angle 0 C S HP 96.494 67.0000 -26.8717 0

1943

angle 0 Csp2 S Csp2 95.108 103.1988 -41.3900 0

1944

angle 0 Csp2 S C= 98.813 94.8508 -38.0418 0

1945

angle 0 Csp2 S Csp 95.780 102.6231 -41.1591 0

1946

angle 0 Csp2 S S 97.789 104.8540 -42.0538 0

1947

angle 0 Csp2 S Car 96.942 98.0173 -39.3118 0

1948

angle 0 Csp2 S NC#N 90.872 122.9893 -49.3274 0

1949

angle 0 C= S C= 95.424 100.8959 -40.4664 0

1950

angle 0 C= S O 94.075 129.8261 -52.0694 0

1951

angle 0 C= S S 99.399 100.9679 -40.4952 0

1952

angle 4 C= S CR4R 79.842 119.8948 -48.0863 0

1953

angle 0 C= S Car 98.541 94.1311 -37.7532 0

1954

angle 0 C= S C5A 96.051 100.0323 -40.1200 0

1955

angle 0 C= S HP 97.000 59.7315 -23.9565 0

1956

angle 0 O S Car 97.231 120.8304 -48.4615 0

1957

angle 0 N S N 105.143 103.9184 -41.6786 0

1958

angle 0 N S Car 98.976 104.0624 -41.7363 0

1959

angle 0 N=C S N=C 98.524 117.0162 -46.9317 0

1960

angle 0 N=C S C5B 97.105 108.2364 -43.4104 0

1961

angle 0 NC=O S S 103.715 101.8314 -40.8416 0

1962

angle 0 CL S Car 97.534 102.7670 -41.2168 0

1963

angle 0 S S S 104.893 101.6875 -40.7839 0

1964

angle 0 S S SO2 99.173 112.4824 -45.1134 0

1965

angle 0 S S Car 100.790 97.9453 -39.2830 0

1966

angle 0 S S C5B 102.040 95.8583 -38.4459 0

1967

angle 0 S S HP 99.239 56.6370 -22.7154 0

1968

angle 4 CR4R S CE4R 73.428 142.3481 -57.0916 0

1969

angle 0 CR4R S Car 95.589 97.9453 -39.2830 0

1970

angle 0 PTET S PTET 99.505 68.1515 -27.3336 0

1971

angle 4 PTET S PTET 87.982 74.1247 -29.7292 0

1972

angle 0 PTET S P 96.851 72.1096 -28.9210 0

1973

angle 0 PTET S Car 95.428 84.3438 -33.8278 0

1974

angle 0 P S Car 96.710 82.3287 -33.0196 0

1975

angle 4 CE4R S CE4R 79.546 124.6446 -49.9913 0

1976

angle 0 Car S Car 98.802 93.1956 -37.3780 0

1977

angle 0 Car S C5A 96.197 99.2407 -39.8025 0

1978

angle 0 Car S C5B 99.423 92.5479 -37.1182 0

1979

angle 0 Car S HP 96.222 58.5081 -23.4659 0

1980

angle 0 HP S HP 93.377 52.8228 -21.1857 0

1981

angle 0 * >SN * 99.400 0.0000 -0.0000 0

1982

angle 4 * >SN * 78.400 0.0000 -0.0000 0

1983

angle 0 C >SN C 93.266 101.8314 -40.8416 0

1984

angle 0 C >SN Csp2 94.732 99.8164 -40.0334 0

1985

angle 0 C >SN C= 92.852 102.9109 -41.2745 0

1986

angle 0 C >SN O 92.132 134.0721 -53.7723 0

1987

angle 0 C >SN O= 107.104 101.3277 -40.6395 0

1988

angle 0 C >SN N 91.498 119.5350 -47.9420 0

1989

angle 0 C >SN NC=O 94.839 111.3309 -44.6515 0

1990

angle 0 C >SN CR4R 91.368 104.5661 -41.9384 0

1991

angle 0 C >SN CR3R 92.591 102.4072 -41.0725 0

1992

angle 0 C >SN Car 94.911 99.0248 -39.7159 0

1993

angle 0 Csp2 >SN Csp2 97.901 94.4909 -37.8975 0

1994

angle 0 Csp2 >SN O= 105.412 106.3653 -42.6600 0

1995

angle 0 Csp2 >SN NC#N 108.882 86.8626 -34.8380 0

1996

angle 0 C= >SN O= 103.431 108.8841 -43.6702 0

1997

angle 0 O >SN O 97.766 155.7337 -62.4602 0

1998

angle 0 O >SN O= 107.431 133.1365 -53.3971 0

1999

angle 0 O= >SN N 113.808 103.4866 -41.5054 0

2000

angle 0 O= >SN NC=O 110.549 109.7477 -44.0165 0

2001

angle 0 O= >SN CR4R 104.737 103.7745 -41.6209 0

2002

angle 0 O= >SN CR3R 104.928 104.2783 -41.8229 0

2003

angle 0 O= >SN Car 104.313 107.9485 -43.2950 0

2004

angle 4 N >SN CR4R 78.354 136.0871 -54.5805 0

2005

angle 0 N >SN Car 91.169 121.4061 -48.6924 0

2006

angle 0 Car >SN Car 91.633 107.0130 -42.9197 0

2007

angle 0 * SO2 * 104.600 0.0000 -0.0000 0

2008

angle 4 * SO2 * 80.300 0.0000 -0.0000 0

2009

angle 0 C SO2 C 101.166 88.5178 -35.5019 0

2010

angle 0 C SO2 Csp2 100.420 90.9646 -36.4832 0

2011

angle 0 C SO2 C= 100.883 89.3814 -35.8482 0

2012

angle 0 C SO2 O 95.671 125.5081 -50.3376 0

2013

angle 0 C SO2 N=C 99.465 103.4866 -41.5054 0

2014

angle 0 C SO2 CR4R 101.315 88.0860 -35.3287 0

2015

angle 0 C SO2 CR3R 101.417 86.8626 -34.8380 0

2016

angle 0 C SO2 OX 107.066 104.0624 -41.7363 0

2017

angle 0 C SO2 Car 101.070 88.8057 -35.6173 0

2018

angle 0 C SO2 NC#N 98.014 104.2783 -41.8229 0

2019

angle 0 C SO2 NSO 106.586 91.9002 -36.8584 0

2020

angle 0 C SO2 NM 102.402 98.8808 -39.6582 0

2021

angle 0 Csp2 SO2 Csp2 101.492 90.2450 -36.1946 0

2022

angle 0 Csp2 SO2 O 98.668 119.7509 -48.0285 0

2023

angle 0 Csp2 SO2 N=C 96.849 110.7552 -44.4206 0

2024

angle 0 Csp2 SO2 OX 108.979 102.3352 -41.0436 0

2025

angle 0 Csp2 SO2 Car 100.489 90.8927 -36.4544 0

2026

angle 0 Csp2 SO2 NSO 116.668 77.9388 -31.2590 0

2027

angle 0 C= SO2 N=C 100.361 102.0473 -40.9282 0

2028

angle 0 C= SO2 OX 103.453 112.0506 -44.9402 0

2029

angle 0 C= SO2 NC#N 101.747 97.1537 -38.9655 0

2030

angle 0 O SO2 O 103.052 138.3180 -55.4753 0

2031

angle 0 O SO2 N=C 97.446 137.8862 -55.3021 0

2032

angle 0 O SO2 OX 108.063 132.2010 -53.0219 0

2033

angle 0 O SO2 Car 102.229 109.9636 -44.1031 0

2034

angle 0 O SO2 NC#N 103.815 118.3116 -47.4513 0

2035

angle 0 N=C SO2 CL 101.180 105.3578 -42.2559 0

2036

angle 0 N=C SO2 OX 109.945 113.9217 -45.6906 0

2037

angle 0 N=C SO2 Car 102.378 97.7294 -39.1964 0

2038

angle 0 N=C SO2 NC#N 109.227 95.2106 -38.1862 0

2039

angle 0 CL SO2 OX 103.959 113.9936 -45.7195 0

2040

angle 0 CL SO2 Car 98.976 99.0248 -39.7159 0

2041

angle 0 S SO2 OX 107.170 107.7326 -43.2084 0

2042

angle 0 S SO2 Car 101.399 95.2826 -38.2150 0

2043

angle 0 CR4R SO2 OX 109.292 99.5285 -39.9180 0

2044

angle 0 CR4R SO2 Car 106.508 79.7380 -31.9805 0

2045

angle 4 CR4R SO2 NC#N 80.297 131.7692 -52.8487 0

2046

angle 0 CR3R SO2 OX 105.247 105.4297 -42.2847 0

2047

angle 0 OX SO2 OX 120.924 112.9142 -45.2865 0

2048

angle 0 OX SO2 Car 105.280 107.7326 -43.2084 0

2049

angle 0 OX SO2 NPYL 101.600 129.8261 -52.0694 0

2050

angle 0 OX SO2 NC#N 108.548 112.9142 -45.2865 0

2051

angle 0 OX SO2 NSO 126.841 88.4458 -35.4730 0

2052

angle 0 OX SO2 NCN+ 112.548 108.5962 -43.5547 0

2053

angle 0 OX SO2 NPD+ 106.139 114.5694 -45.9504 0

2054

angle 0 OX SO2 NM 121.426 95.4265 -38.2727 0

2055

angle 0 OX SO2 C5A 103.212 113.0581 -45.3443 0

2056

angle 0 OX SO2 C5B 101.771 117.5919 -47.1626 0

2057

angle 0 OX SO2 CIM+ 110.401 100.7520 -40.4086 0

2058

angle 0 Car SO2 Car 104.380 83.2643 -33.3948 0

2059

angle 0 Car SO2 NPYL 99.854 101.0398 -40.5241 0

2060

angle 0 Car SO2 NC#N 99.200 101.9034 -40.8704 0

2061

angle 0 Car SO2 NSO 104.466 95.7144 -38.3882 0

2062

angle 0 Car SO2 NCN+ 100.926 100.5361 -40.3220 0

2063

angle 0 Car SO2 NM 110.665 84.7756 -34.0010 0

2064

angle 0 Car SO2 C5A 102.735 86.5027 -34.6937 0

2065

angle 0 NC#N SO2 NC#N 99.905 111.1870 -44.5938 0

2066

angle 0 NC#N SO2 C5B 104.868 92.4759 -37.0894 0

2067

angle 0 * SI * 108.700 0.0000 -0.0000 0

2068

angle 4 * SI * 89.900 0.0000 -0.0000 0

2069

angle 0 C SI C 113.339 44.3309 -17.7798 0

2070

angle 0 C SI HC 110.795 28.0666 -11.2567 0

2071

angle 0 C SI O 113.958 55.9173 -22.4268 0

2072

angle 0 C SI N 111.521 51.5274 -20.6661 0

2073

angle 0 C SI N=C 106.380 56.0613 -22.4845 0

2074

angle 0 C SI CL 108.947 52.4630 -21.0414 0

2075

angle 0 C SI CR4R 108.828 47.2095 -18.9343 0

2076

angle 0 C SI NC=C 108.858 54.2621 -21.7629 0

2077

angle 0 C SI C5A 106.924 50.3040 -20.1755 0

2078

angle 0 C SI -P=C 111.633 38.1418 -15.2976 0

2079

angle 0 Csp2 SI CL 102.981 58.9399 -23.6390 0

2080

angle 0 HC SI HC 108.699 18.5671 -7.4467 0

2081

angle 0 HC SI O 109.677 37.4222 -15.0089 0

2082

angle 0 HC SI N 109.070 33.1762 -13.3060 0

2083

angle 0 HC SI CL 106.756 32.0967 -12.8730 0

2084

angle 0 O SI O 111.280 75.6359 -30.3353 0

2085

angle 0 O SI CL 106.022 69.6628 -27.9397 0

2086

angle 0 O SI Car 108.096 62.6101 -25.1111 0

2087

angle 0 N SI N 108.099 62.0344 -24.8802 0

2088

angle 0 N SI CL 110.683 56.5650 -22.6866 0

2089

angle 0 CL SI CL 104.597 63.2578 -25.3708 0

2090

angle 0 S SI S 108.681 58.7240 -23.5525 0

2091

angle 4 CR4R SI CR4R 89.931 57.7165 -23.1484 0

2092

angle 0 Car SI Car 105.045 52.2471 -20.9548 0

2093

angle 0 * CR4R * 113.200 0.0000 -0.0000 0

2094

angle 4 * CR4R * 88.800 0.0000 -0.0000 0

2095

angle 0 C CR4R C 113.131 67.8636 -27.2181 0

2096

angle 0 C CR4R C= 114.940 65.2009 -26.1502 0

2097

angle 0 C CR4R HC 114.057 30.0097 -12.0360 0

2098

angle 0 C CR4R O 110.677 88.5898 -35.5307 0

2099

angle 0 C CR4R N 111.090 77.7229 -31.1724 0

2100

angle 0 C CR4R NC=O 110.057 79.1622 -31.7496 0

2101

angle 0 C CR4R F 110.993 84.4157 -33.8567 0

2102

angle 0 C CR4R CL 114.773 70.2385 -28.1706 0

2103

angle 0 C CR4R S 111.226 74.4845 -29.8735 0

2104

angle 0 C CR4R SO2 115.383 70.3824 -28.2283 0

2105

angle 0 C CR4R CR4R 113.313 36.1268 -14.4894 0

2106

angle 0 C CR4R CR3R 115.201 65.8486 -26.4099 0

2107

angle 0 C CR4R PTET 116.096 53.5425 -21.4743 0

2108

angle 0 C CR4R P 117.611 51.8873 -20.8104 0

2109

angle 0 C CR4R CE4R 115.220 65.3448 -26.2079 0

2110

angle 0 C CR4R N+ 110.505 78.4426 -31.4610 0

2111

angle 0 C CR4R Car 112.650 68.1515 -27.3336 0

2112

angle 0 C CR4R CO2M 111.787 70.0226 -28.0840 0

2113

angle 0 C CR4R NC#N 110.187 78.2267 -31.3744 0

2114

angle 0 C CR4R NO3 108.074 81.4652 -32.6733 0

2115

angle 0 Csp2 CR4R C= 111.060 70.6703 -28.3438 0

2116

angle 0 Csp2 CR4R HC 113.035 42.8915 -17.2025 0

2117

angle 0 Csp2 CR4R O 115.851 81.9689 -32.8753 0

2118

angle 0 Csp2 CR4R CL 116.750 68.4394 -27.4490 0

2119

angle 0 Csp2 CR4R CR4R 114.138 67.0000 -26.8717 0

2120

angle 0 C= CR4R C= 109.919 70.6703 -28.3438 0

2121

angle 0 C= CR4R HC 112.989 44.9066 -18.0107 0

2122

angle 0 C= CR4R O 113.611 83.2643 -33.3948 0

2123

angle 4 C= CR4R N 87.271 106.0054 -42.5157 0

2124

angle 0 C= CR4R NC=O 113.988 73.1171 -29.3251 0

2125

angle 0 C= CR4R F 109.849 85.2074 -34.1742 0

2126

angle 0 C= CR4R CL 114.891 69.7347 -27.9685 0

2127

angle 0 C= CR4R BR 110.951 72.5414 -29.0942 0

2128

angle 0 C= CR4R CR4R 118.273 61.0989 -24.5049 0

2129

angle 4 C= CR4R CR4R 88.961 109.6757 -43.9877 0

2130

angle 0 C= CR4R N+ 107.667 81.8250 -32.8176 0

2131

angle 4 C= CR4R Car 85.619 99.4566 -39.8891 0

2132

angle 0 C= CR4R NC#N 116.707 69.0871 -27.7088 0

2133

angle 0 Csp CR4R HC 115.078 42.0280 -16.8562 0

2134

angle 0 Csp CR4R CR4R 115.312 66.2084 -26.5542 0

2135

angle 0 HC CR4R HC 109.107 31.5929 -12.6710 0

2136

angle 0 HC CR4R O 111.352 58.8679 -23.6102 0

2137

angle 0 HC CR4R N 114.011 52.3910 -21.0125 0

2138

angle 0 HC CR4R N=C 112.826 47.2815 -18.9632 0

2139

angle 0 HC CR4R NC=O 112.010 47.7132 -19.1364 0

2140

angle 0 HC CR4R CL 114.117 24.3964 -9.7847 0

2141

angle 0 HC CR4R S 114.339 40.4447 -16.2212 0

2142

angle 0 HC CR4R >SN 113.000 40.3727 -16.1923 0

2143

angle 0 HC CR4R SO2 111.570 43.5392 -17.4623 0

2144

angle 0 HC CR4R CR4R 113.940 40.5886 -16.2789 0

2145

angle 0 HC CR4R P 109.722 33.9678 -13.6235 0

2146

angle 0 HC CR4R CE4R 116.038 49.5124 -19.8580 0

2147

angle 0 HC CR4R N+ 112.000 47.5693 -19.0786 0

2148

angle 0 HC CR4R Car 115.670 39.7251 -15.9325 0

2149

angle 0 HC CR4R NC=C 111.331 49.0806 -19.6848 0

2150

angle 0 HC CR4R NC#N 111.686 47.1375 -18.9055 0

2151

angle 0 O CR4R O 114.408 103.8465 -41.6498 0

2152

angle 0 O CR4R NC=O 116.666 88.1580 -35.3576 0

2153

angle 0 O CR4R BR 114.868 83.6241 -33.5392 0

2154

angle 0 O CR4R CR4R 116.117 79.8099 -32.0094 0

2155

angle 4 O CR4R CR4R 93.413 103.1268 -41.3611 0

2156

angle 0 O CR4R CR3R 117.205 79.5940 -31.9228 0

2157

angle 0 O CR4R CE4R 114.705 82.3287 -33.0196 0

2158

angle 4 O CR4R CE4R 87.873 119.3191 -47.8554 0

2159

angle 0 N CR4R CR4R 105.606 85.2793 -34.2030 0

2160

angle 4 N CR4R CR4R 91.244 106.9410 -42.8909 0

2161

angle 0 N CR4R P 111.782 62.8980 -25.2265 0

2162

angle 0 N=C CR4R CR4R 109.640 79.3781 -31.8362 0

2163

angle 0 NC=O CR4R S 109.525 84.1998 -33.7701 0

2164

angle 0 NC=O CR4R >SN 110.564 81.1053 -32.5289 0

2165

angle 0 NC=O CR4R SO2 100.845 101.0398 -40.5241 0

2166

angle 0 NC=O CR4R CR4R 113.170 74.2686 -29.7869 0

2167

angle 4 NC=O CR4R CR4R 87.497 105.6456 -42.3713 0

2168

angle 4 NC=O CR4R CE4R 86.657 108.4523 -43.4970 0

2169

angle 0 NC=O CR4R Car 117.360 69.3030 -27.7954 0

2170

angle 0 F CR4R F 108.020 108.2364 -43.4104 0

2171

angle 0 F CR4R >SN 109.460 87.8701 -35.2421 0

2172

angle 0 F CR4R CR4R 116.673 75.6359 -30.3353 0

2173

angle 0 F CR4R CE4R 120.309 71.7498 -28.7767 0

2174

angle 0 CL CR4R CL 117.603 73.4050 -29.4406 0

2175

angle 0 CL CR4R SI 105.821 70.0226 -28.0840 0

2176

angle 0 CL CR4R CR4R 118.108 62.3223 -24.9956 0

2177

angle 0 CL CR4R CE4R 120.399 63.8336 -25.6018 0

2178

angle 0 BR CR4R BR 113.361 77.5070 -31.0858 0

2179

angle 0 BR CR4R CR4R 115.037 67.5038 -27.0738 0

2180

angle 0 I CR4R CR4R 112.888 60.2353 -24.1586 0

2181

angle 0 S CR4R S 114.048 78.7305 -31.5765 0

2182

angle 0 S CR4R CR4R 109.793 76.1397 -30.5374 0

2183

angle 4 S CR4R CR4R 90.483 95.2826 -38.2150 0

2184

angle 0 S CR4R CE4R 115.468 69.0871 -27.7088 0

2185

angle 4 S CR4R CE4R 86.726 104.1343 -41.7652 0

2186

angle 4 >SN CR4R >SN 94.977 94.2031 -37.7821 0

2187

angle 0 >SN CR4R CR4R 116.108 66.9281 -26.8429 0

2188

angle 0 SO2 CR4R CR4R 113.480 72.4694 -29.0654 0

2189

angle 4 SO2 CR4R CR4R 90.185 97.5135 -39.1098 0

2190

angle 0 SO2 CR4R CO2M 102.656 89.3094 -35.8194 0

2191

angle 0 SI CR4R SI 122.298 40.8045 -16.3655 0

2192

angle 4 SI CR4R SI 88.477 66.2804 -26.5831 0

2193

angle 0 CR4R CR4R CR4R 108.644 72.5414 -29.0942 0

2194

angle 4 CR4R CR4R CR4R 90.294 82.6886 -33.1639 0

2195

angle 0 CR4R CR4R CR3R 119.817 60.4512 -24.2452 0

2196

angle 4 CR4R CR4R CR3R 86.669 98.1612 -39.3696 0

2197

angle 4 CR4R CR4R PTET 84.818 84.9915 -34.0876 0

2198

angle 0 CR4R CR4R CE4R 109.745 71.5339 -28.6901 0

2199

angle 4 CR4R CR4R CE4R 85.303 100.6800 -40.3798 0

2200

angle 0 CR4R CR4R N+ 111.143 76.9313 -30.8549 0

2201

angle 4 CR4R CR4R N+ 90.128 99.4566 -39.8891 0

2202

angle 0 CR4R CR4R Car 119.709 59.9474 -24.0431 0

2203

angle 4 CR4R CR4R Car 86.810 96.8658 -38.8500 0

2204

angle 0 CR4R CR4R NC=C 110.254 78.9464 -31.6630 0

2205

angle 0 CR4R CR4R CO2M 114.408 66.3524 -26.6120 0

2206

angle 0 CR4R CR4R NC#N 116.540 69.3749 -27.8242 0

2207

angle 4 CR4R CR4R NC#N 92.879 92.8357 -37.2337 0

2208

angle 0 CR4R CR4R NO3 110.090 77.9388 -31.2590 0

2209

angle 0 CR3R CR4R CR3R 118.829 62.3223 -24.9956 0

2210

angle 4 CR3R CR4R CR3R 79.399 118.6714 -47.5956 0

2211

angle 4 P CR4R P 96.811 56.7809 -22.7732 0

2212

angle 0 P CR4R N+ 113.805 60.6671 -24.3318 0

2213

angle 0 N+ CR4R CO2M 111.943 77.0033 -30.8837 0

2214

angle 0 Car CR4R NC#N 117.365 68.6553 -27.5356 0

2215

angle 0 * CR3R * 116.100 0.0000 -0.0000 0

2216

angle 3 * CR3R * 59.400 0.0000 -0.0000 0

2217

angle 4 * CR3R * 91.600 0.0000 -0.0000 0

2218

angle 0 C CR3R C 116.483 64.9850 -26.0636 0

2219

angle 0 C CR3R Csp2 118.360 63.6177 -25.5152 0

2220

angle 0 C CR3R C= 121.424 60.1633 -24.1297 0

2221

angle 0 C CR3R Csp 117.720 64.7691 -25.9770 0

2222

angle 0 C CR3R HC 111.788 43.4673 -17.4334 0

2223

angle 0 C CR3R O 113.545 84.8475 -34.0298 0

2224

angle 0 C CR3R N 117.469 70.0226 -28.0840 0

2225

angle 0 C CR3R >SN 109.087 77.0033 -30.8837 0

2226

angle 0 C CR3R SO2 108.265 78.9464 -31.6630 0

2227

angle 0 C CR3R CR3R 118.246 62.6821 -25.1399 0

2228

angle 0 C CR3R Car 118.041 63.4737 -25.4574 0

2229

angle 0 C CR3R NC#N 114.899 72.9732 -29.2674 0

2230

angle 3 Csp2 CR3R Csp2 48.820 18.9270 -7.5911 0

2231

angle 0 Csp2 CR3R C= 114.147 68.7992 -27.5933 0

2232

angle 0 Csp2 CR3R Csp 126.957 56.4211 -22.6288 0

2233

angle 0 Csp2 CR3R HC 115.869 41.2363 -16.5387 0

2234

angle 0 Csp2 CR3R O 123.319 72.8293 -29.2097 0

2235

angle 0 Csp2 CR3R CR3R 118.260 63.3298 -25.3997 0

2236

angle 3 Csp2 CR3R CR3R 60.845 11.9463 -4.7913 0

2237

angle 0 Csp2 CR3R NO3 116.146 72.6134 -29.1231 0

2238

angle 0 C= CR3R C= 122.977 58.9399 -23.6390 0

2239

angle 0 C= CR3R Csp 119.718 63.0419 -25.2843 0

2240

angle 0 C= CR3R HC 116.738 40.2288 -16.1346 0

2241

angle 0 C= CR3R O 113.646 85.2074 -34.1742 0

2242

angle 0 C= CR3R N 112.261 77.1472 -30.9415 0

2243

angle 0 C= CR3R NC=O 117.750 71.0301 -28.4881 0

2244

angle 0 C= CR3R CL 118.047 66.9281 -26.8429 0

2245

angle 4 C= CR3R CR4R 90.869 91.1805 -36.5698 0

2246

angle 0 C= CR3R CR3R 119.252 61.9625 -24.8513 0

2247

angle 4 C= CR3R CR3R 93.287 86.0710 -34.5205 0

2248

angle 4 C= CR3R CE4R 89.217 93.6274 -37.5512 0

2249

angle 0 C= CR3R Car 120.464 61.3148 -24.5915 0

2250

angle 0 C= CR3R NC=C 114.288 74.3405 -29.8158 0

2251

angle 0 C= CR3R NC#N 109.441 80.8894 -32.4424 0

2252

angle 0 C= CR3R NO3 110.033 80.3857 -32.2403 0

2253

angle 0 Csp CR3R HC 118.000 40.3008 -16.1635 0

2254

angle 0 Csp CR3R O 113.650 86.3588 -34.6360 0

2255

angle 0 Csp CR3R N 119.034 69.5188 -27.8820 0

2256

angle 0 Csp CR3R S 120.455 67.0000 -26.8717 0

2257

angle 0 Csp CR3R CR3R 118.890 63.1139 -25.3131 0

2258

angle 0 Csp CR3R NO3 112.227 78.3706 -31.4321 0

2259

angle 0 HC CR3R HC 114.938 17.4157 -6.9849 0

2260

angle 0 HC CR3R O 117.836 49.1526 -19.7136 0

2261

angle 0 HC CR3R N 115.758 44.6907 -17.9241 0

2262

angle 0 HC CR3R NC=O 113.806 47.3534 -18.9921 0

2263

angle 0 HC CR3R F 108.296 55.8454 -22.3979 0

2264

angle 0 HC CR3R CL 109.865 44.6187 -17.8953 0

2265

angle 0 HC CR3R CR4R 110.000 44.8346 -17.9818 0

2266

angle 0 HC CR3R CR3R 117.875 41.9560 -16.8273 0

2267

angle 0 HC CR3R Car 119.438 38.2857 -15.3553 0

2268

angle 0 HC CR3R NC=C 112.855 46.9936 -18.8477 0

2269

angle 0 HC CR3R CO2M 122.000 37.3502 -14.9801 0

2270

angle 0 HC CR3R NC#N 112.128 47.3534 -18.9921 0

2271

angle 0 HC CR3R NO3 112.000 47.8572 -19.1941 0

2272

angle 0 O CR3R CL 118.409 81.7530 -32.7887 0

2273

angle 0 O CR3R >SN 108.583 95.5704 -38.3305 0

2274

angle 0 O CR3R SO2 107.009 99.3846 -39.8602 0

2275

angle 0 O CR3R CR3R 115.942 80.8894 -32.4424 0

2276

angle 3 O CR3R CR3R 60.711 14.7530 -5.9170 0

2277

angle 0 O CR3R Car 118.170 78.6585 -31.5476 0

2278

angle 3 O CR3R NC#N 68.138 12.8819 -5.1665 0

2279

angle 0 O CR3R NO3 108.368 102.3352 -41.0436 0

2280

angle 0 N CR3R CR3R 120.144 66.5683 -26.6986 0

2281

angle 3 N CR3R CR3R 61.507 12.6660 -5.0799 0

2282

angle 0 NC=O CR3R CR3R 121.411 65.9206 -26.4388 0

2283

angle 3 NC=O CR3R CR3R 60.603 13.2417 -5.3108 0

2284

angle 0 F CR3R F 102.859 115.8647 -46.4699 0

2285

angle 0 F CR3R CR3R 116.086 76.4276 -30.6528 0

2286

angle 0 CL CR3R CL 114.988 76.7874 -30.7972 0

2287

angle 0 CL CR3R CR3R 117.971 66.5683 -26.6986 0

2288

angle 0 BR CR3R BR 113.473 78.0828 -31.3167 0

2289

angle 0 BR CR3R CR3R 117.606 65.3448 -26.2079 0

2290

angle 0 S CR3R CR3R 120.404 66.0645 -26.4965 0

2291

angle 0 >SN CR3R CR3R 111.106 74.0527 -29.7003 0

2292

angle 0 SO2 CR3R CR3R 109.054 77.5790 -31.1146 0

2293

angle 0 CR4R CR3R CR3R 122.430 58.4361 -23.4370 0

2294

angle 4 CR4R CR3R CR3R 92.930 86.2149 -34.5782 0

2295

angle 0 CR3R CR3R CR3R 124.070 56.6370 -22.7154 0

2296

angle 3 CR3R CR3R CR3R 60.000 12.3061 -4.9356 0

2297

angle 4 CR3R CR3R CR3R 91.653 88.1580 -35.3576 0

2298

angle 0 CR3R CR3R CE4R 124.514 55.9173 -22.4268 0

2299

angle 0 CR3R CR3R N+ 116.415 70.7423 -28.3726 0

2300

angle 0 CR3R CR3R Car 120.135 60.9549 -24.4472 0

2301

angle 3 CR3R CR3R NC=C 61.163 12.8099 -5.1377 0

2302

angle 0 CR3R CR3R CO2M 118.045 63.7616 -25.5729 0

2303

angle 3 CR3R CR3R NC#N 61.536 12.6660 -5.0799 0

2304

angle 0 CR3R CR3R NO3 114.380 73.5489 -29.4983 0

2305

angle 0 N+ CR3R CO2M 116.095 72.5414 -29.0942 0

2306

angle 0 Car CR3R Car 120.774 60.8830 -24.4184 0

2307

angle 3 Car CR3R Car 51.029 17.0559 -6.8406 0

2308

angle 0 Car CR3R NC#N 119.789 67.3599 -27.0161 0

2309

angle 0 * PTET * 106.500 0.0000 -0.0000 0

2310

angle 4 * PTET * 89.100 0.0000 -0.0000 0

2311

angle 0 C PTET C 99.158 77.1472 -30.9415 0

2312

angle 0 C PTET C= 91.423 91.2525 -36.5987 0

2313

angle 0 C PTET O 98.288 100.3202 -40.2355 0

2314

angle 0 C PTET N 101.775 82.7605 -33.1928 0

2315

angle 0 C PTET CL 98.890 84.9195 -34.0587 0

2316

angle 0 C PTET S 103.431 77.2911 -30.9992 0

2317

angle 0 C PTET PTET 100.707 61.3148 -24.5915 0

2318

angle 0 C PTET OX 107.891 85.3513 -34.2319 0

2319

angle 0 C PTET Car 104.924 69.9506 -28.0551 0

2320

angle 0 C PTET NC=C 93.644 97.7294 -39.1964 0

2321

angle 0 C PTET NC#N 98.760 85.6392 -34.3473 0

2322

angle 0 C PTET HP 109.363 38.6456 -15.4996 0

2323

angle 0 C PTET SX 111.306 70.2385 -28.1706 0

2324

angle 0 Csp2 PTET O 102.892 93.6993 -37.5800 0

2325

angle 0 Csp2 PTET N 109.148 73.5489 -29.4983 0

2326

angle 0 Csp2 PTET NC=O 85.839 117.2321 -47.0183 0

2327

angle 0 Csp2 PTET OX 120.127 70.7423 -28.3726 0

2328

angle 0 Csp2 PTET SX 119.249 62.1064 -24.9090 0

2329

angle 0 C= PTET O 103.026 91.9002 -36.8584 0

2330

angle 0 C= PTET OX 109.307 83.7681 -33.5969 0

2331

angle 0 O PTET O 99.311 127.3073 -51.0592 0

2332

angle 0 O PTET N 104.161 102.1193 -40.9570 0

2333

angle 0 O PTET N=C 105.407 100.9679 -40.4952 0

2334

angle 0 O PTET NC=O 102.194 104.2063 -41.7941 0

2335

angle 0 O PTET F 99.260 120.9023 -48.4904 0

2336

angle 0 O PTET CL 98.818 107.1569 -42.9775 0

2337

angle 0 O PTET OX 109.688 108.0205 -43.3238 0

2338

angle 0 O PTET Car 102.280 94.4190 -37.8687 0

2339

angle 0 O PTET NPYL 97.314 116.3685 -46.6720 0

2340

angle 0 O PTET NC=C 105.601 99.3126 -39.8314 0

2341

angle 0 O PTET HP 100.242 60.7390 -24.3606 0

2342

angle 0 O PTET SX 112.058 87.7262 -35.1844 0

2343

angle 0 N PTET N 105.341 88.0860 -35.3287 0

2344

angle 0 N PTET NC=O 104.893 87.3663 -35.0401 0

2345

angle 0 N PTET F 101.655 101.5436 -40.7261 0

2346

angle 0 N PTET CR4R 108.094 72.6853 -29.1519 0

2347

angle 0 N PTET OX 114.325 87.5822 -35.1266 0

2348

angle 0 N PTET Car 104.742 79.5940 -31.9228 0

2349

angle 0 N PTET NC=C 103.617 91.0366 -36.5121 0

2350

angle 0 N PTET SX 117.767 70.3105 -28.1995 0

2351

angle 0 N=C PTET OX 114.493 88.6617 -35.5596 0

2352

angle 0 NC=O PTET NC=O 98.856 96.8658 -38.8500 0

2353

angle 0 NC=O PTET OX 110.640 91.6123 -36.7430 0

2354

angle 0 NC=O PTET SX 114.624 73.4770 -29.4694 0

2355

angle 0 F PTET OX 106.045 109.9636 -44.1031 0

2356

angle 0 CL PTET CL 99.224 93.7713 -37.6089 0

2357

angle 0 CL PTET OX 106.320 93.9152 -37.6666 0

2358

angle 0 S PTET S 107.673 80.0978 -32.1249 0

2359

angle 4 S PTET S 93.138 90.9646 -36.4832 0

2360

angle 0 S PTET OX 107.964 89.8132 -36.0214 0

2361

angle 0 S PTET SX 119.729 67.1440 -26.9295 0

2362

angle 4 CR4R PTET CR4R 85.039 87.7981 -35.2132 0

2363

angle 0 CR4R PTET SX 111.595 69.4469 -27.8531 0

2364

angle 0 PTET PTET SX 106.612 64.0495 -25.6883 0

2365

angle 0 OX PTET OX 122.857 89.8132 -36.0214 0

2366

angle 0 OX PTET Car 113.430 78.9464 -31.6630 0

2367

angle 0 OX PTET NPYL 99.255 115.5049 -46.3256 0

2368

angle 0 OX PTET NC=C 119.057 80.7455 -32.3846 0

2369

angle 0 OX PTET NC#N 110.308 90.4609 -36.2812 0

2370

angle 0 OX PTET CNN+ 108.740 87.7262 -35.1844 0

2371

angle 0 OX PTET C5A 108.168 87.1504 -34.9535 0

2372

angle 0 OX PTET HP 117.733 46.2020 -18.5302 0

2373

angle 0 OX PTET SX 121.823 75.5640 -30.3065 0

2374

angle 0 Car PTET Car 107.124 68.1515 -27.3336 0

2375

angle 0 Car PTET NC=C 112.107 69.4469 -27.8531 0

2376

angle 0 Car PTET SX 118.776 62.4662 -25.0534 0

2377

angle 0 NC=C PTET NC=C 95.270 107.6607 -43.1795 0

2378

angle 0 NC=C PTET SX 114.441 74.4845 -29.8735 0

2379

angle 0 CNN+ PTET CNN+ 102.995 76.2117 -30.5662 0

2380

angle 0 C5A PTET C5A 102.950 74.2686 -29.7869 0

2381

angle 0 HP PTET HP 100.483 30.1536 -12.0937 0

2382

angle 0 * P * 98.100 0.0000 -0.0000 0

2383

angle 4 * P * 83.600 0.0000 -0.0000 0

2384

angle 0 C P C 98.054 78.0828 -31.3167 0

2385

angle 0 C P N 96.331 90.8927 -36.4544 0

2386

angle 0 C P NC=O 102.175 80.2417 -32.1826 0

2387

angle 0 C P CL 98.926 82.5446 -33.1062 0

2388

angle 0 C P S 100.260 82.1128 -32.9330 0

2389

angle 0 C P CR4R 98.171 77.3631 -31.0281 0

2390

angle 0 C P P 92.571 71.7498 -28.7767 0

2391

angle 0 C P Car 98.754 77.7949 -31.2012 0

2392

angle 0 C P HP 97.353 48.3609 -19.3961 0

2393

angle 0 O P O 97.935 131.9131 -52.9064 0

2394

angle 0 O P F 100.061 119.6789 -47.9997 0

2395

angle 0 O P CL 99.021 103.7745 -41.6209 0

2396

angle 0 N P N 105.662 85.5672 -34.3185 0

2397

angle 0 N P CL 110.069 73.9807 -29.6715 0

2398

angle 0 N P N+ 93.096 108.5962 -43.5547 0

2399

angle 0 F P F 94.795 126.4437 -50.7128 0

2400

angle 0 CL P S 99.730 91.4684 -36.6853 0

2401

angle 0 CL P N+ 90.565 108.5242 -43.5259 0

2402

angle 0 CL P NC=C 103.783 83.8400 -33.6258 0

2403

angle 0 CL P HP 96.577 50.6638 -20.3198 0

2404

angle 0 S P P 96.592 75.3481 -30.2199 0

2405

angle 0 S P NC=C 91.164 111.0430 -44.5361 0

2406

angle 4 CR4R P CR4R 83.624 90.1010 -36.1369 0

2407

angle 0 HP P HP 94.470 34.0398 -13.6523 0

2408

angle 0 * CE4R * 134.200 0.0000 -0.0000 0

2409

angle 1 * CE4R * 131.800 0.0000 -0.0000 0

2410

angle 4 * CE4R * 97.700 0.0000 -0.0000 0

2411

angle 7 * CE4R * 92.300 0.0000 -0.0000 0

2412

angle 1 Csp2 CE4R C= 128.756 55.9893 -22.4557 0

2413

angle 0 Csp2 CE4R S 130.439 57.9324 -23.2350 0

2414

angle 0 Csp2 CE4R CR4R 132.187 52.3190 -20.9836 0

2415

angle 0 Csp2 CE4R CR3R 131.100 53.0387 -21.2723 0

2416

angle 1 Csp2 CE4R CE4R 132.225 54.0462 -21.6763 0

2417

angle 1 C= CE4R Csp 134.566 51.8873 -20.8104 0

2418

angle 1 C= CE4R HC 135.975 29.5059 -11.8340 0

2419

angle 1 C= CE4R O 137.596 60.8110 -24.3895 0

2420

angle 1 C= CE4R CR4R 130.677 51.3835 -20.6084 0

2421

angle 7 C= CE4R CR4R 89.957 92.1161 -36.9450 0

2422

angle 1 C= CE4R CE4R 122.418 61.6746 -24.7359 0

2423

angle 7 C= CE4R CE4R 93.102 90.6768 -36.3678 0

2424

angle 0 Csp CE4R CR4R 136.444 49.6563 -19.9157 0

2425

angle 0 HC CE4R CR4R 131.835 28.0666 -11.2567 0

2426

angle 0 HC CE4R CE4R 132.652 26.1955 -10.5062 0

2427

angle 0 O CE4R CE4R 139.045 63.0419 -25.2843 0

2428

angle 0 S CE4R S 130.718 63.0419 -25.2843 0

2429

angle 4 S CE4R S 101.359 89.1655 -35.7616 0

2430

angle 0 S CE4R CE4R 132.228 56.2772 -22.5711 0

2431

angle 4 S CE4R CE4R 100.902 82.1128 -32.9330 0

2432

angle 4 CR4R CE4R CE4R 95.513 80.3857 -32.2403 0

2433

angle 7 CR4R CE4R CE4R 93.909 85.7111 -34.3762 0

2434

angle 0 CR4R CE4R NC=C 134.526 55.3416 -22.1959 0

2435

angle 1 CR4R CE4R N2OX 138.631 50.6638 -20.3198 0

2436

angle 4 CR3R CE4R CR3R 93.007 84.8475 -34.0298 0

2437

angle 8 CE4R CE4R CE4R 93.732 88.5178 -35.5019 0

2438

angle 0 CE4R CE4R NC=C 145.470 50.8078 -20.3775 0

2439

angle 1 CE4R CE4R N2OX 125.792 65.2729 -26.1790 0

2440

angle 0 * N+ * 109.400 0.0000 -0.0000 0

2441

angle 4 * N+ * 89.400 0.0000 -0.0000 0

2442

angle 0 C N+ C 112.251 62.0344 -24.8802 0

2443

angle 0 C N+ Csp2 109.212 83.0484 -33.3083 0

2444

angle 0 C N+ N 106.399 95.7144 -38.3882 0

2445

angle 0 C N+ N=C 112.989 83.9120 -33.6546 0

2446

angle 0 C N+ NC=O 104.291 99.8884 -40.0623 0

2447

angle 0 C N+ CR4R 106.135 86.4308 -34.6648 0

2448

angle 0 C N+ P 112.004 65.7047 -26.3522 0

2449

angle 0 C N+ HN+ 111.206 41.4522 -16.6253 0

2450

angle 0 C N+ Car 109.045 82.1128 -32.9330 0

2451

angle 0 Csp2 N+ HN+ 112.000 49.9442 -20.0311 0

2452

angle 0 N N+ HN+ 109.753 57.2847 -22.9752 0

2453

angle 0 N=C N+ HN+ 108.649 57.0688 -22.8886 0

2454

angle 0 NC=O N+ HN+ 108.000 59.5876 -23.8988 0

2455

angle 4 CR4R N+ CR4R 89.411 104.2063 -41.7941 0

2456

angle 0 CR4R N+ HN+ 112.526 47.8572 -19.1941 0

2457

angle 0 CR3R N+ HN+ 110.000 49.9442 -20.0311 0

2458

angle 0 HN+ N+ HN+ 107.787 41.5962 -16.6830 0

2459

angle 0 HN+ N+ Car 108.668 51.5994 -20.6950 0

2460

angle 0 HN+ N+ NC#N 108.000 60.4512 -24.2452 0

2461

angle 0 * Car * 118.800 0.0000 -0.0000 0

2462

angle 1 * Car * 115.900 0.0000 -0.0000 0

2463

angle 3 * Car * 64.700 0.0000 -0.0000 0

2464

angle 4 * Car * 91.800 0.0000 -0.0000 0

2465

angle 0 C Car Car 120.419 57.7884 -23.1772 0

2466

angle 0 C Car NPYD 118.432 71.3900 -28.6324 0

2467

angle 0 C Car NPD+ 116.528 73.9088 -29.6426 0

2468

angle 0 C Car C5A 123.024 60.2353 -24.1586 0

2469

angle 0 C Car C5B 124.073 59.0838 -23.6968 0

2470

angle 0 C Car NPOX 115.506 74.7004 -29.9601 0

2471

angle 1 Csp2 Car Car 119.695 51.2396 -20.5507 0

2472

angle 1 Csp2 Car NPYD 117.220 74.0527 -29.7003 0

2473

angle 1 C= Car Car 114.475 57.4286 -23.0329 0

2474

angle 7 C= Car Car 90.784 94.9947 -38.0996 0

2475

angle 1 C= Car NPYD 112.724 79.8099 -32.0094 0

2476

angle 1 C= Car NPD+ 111.566 81.6091 -32.7310 0

2477

angle 1 C= Car NPOX 111.916 80.5296 -32.2980 0

2478

angle 1 Csp Car Car 119.614 65.2009 -26.1502 0

2479

angle 1 Csp Car NPYD 114.623 78.2267 -31.3744 0

2480

angle 0 HC Car Car 120.571 40.5167 -16.2500 0

2481

angle 0 HC Car NPYD 115.588 49.8722 -20.0023 0

2482

angle 0 HC Car NPD+ 113.316 50.3040 -20.1755 0

2483

angle 0 HC Car C5A 121.238 50.5199 -20.2620 0

2484

angle 0 HC Car C5B 121.446 37.6381 -15.0955 0

2485

angle 0 HC Car NPOX 111.638 57.1408 -22.9175 0

2486

angle 0 HC Car C5 119.432 40.5167 -16.2500 0

2487

angle 0 O Car Car 116.495 69.6628 -27.9397 0

2488

angle 0 O Car NPYD 115.886 95.2826 -38.2150 0

2489

angle 0 O Car C5B 118.868 81.9689 -32.8753 0

2490

angle 1 N=C Car Car 121.003 70.0946 -28.1129 0

2491

angle 1 N=C Car NPYD 117.591 81.8250 -32.8176 0

2492

angle 0 NC=O Car Car 117.918 73.7648 -29.5849 0

2493

angle 0 NC=O Car NPYD 120.135 78.2987 -31.4033 0

2494

angle 0 NC=O Car NPD+ 120.925 77.5070 -31.0858 0

2495

angle 0 F Car Car 118.065 78.7305 -31.5765 0

2496

angle 0 F Car NPYD 117.328 88.0140 -35.2998 0

2497

angle 0 CL Car Car 118.495 68.3674 -27.4201 0

2498

angle 0 CL Car NPYD 113.859 81.0334 -32.5001 0

2499

angle 0 CL Car C5B 111.320 77.4351 -31.0569 0

2500

angle 0 BR Car Car 118.117 65.9925 -26.4677 0

2501

angle 0 I Car Car 118.045 61.9625 -24.8513 0

2502

angle 0 S Car Car 121.037 54.3341 -21.7918 0

2503

angle 0 S Car NPYD 119.421 73.9088 -29.6426 0

2504

angle 0 S Car C5B 117.125 70.2385 -28.1706 0

2505

angle 0 >SN Car Car 119.408 66.9281 -26.8429 0

2506

angle 0 >SN Car NPYD 110.828 84.8475 -34.0298 0

2507

angle 0 >SN Car C5B 118.357 68.0795 -27.3047 0

2508

angle 0 SO2 Car Car 113.991 74.0527 -29.7003 0

2509

angle 0 SO2 Car NPYD 106.908 91.9721 -36.8873 0

2510

angle 0 SO2 Car C5B 117.029 70.1665 -28.1417 0

2511

angle 0 SI Car Car 125.278 47.4973 -19.0498 0

2512

angle 0 CR4R Car Car 129.614 53.5425 -21.4743 0

2513

angle 4 CR4R Car Car 93.425 87.5822 -35.1266 0

2514

angle 0 CR3R Car Car 125.777 57.9324 -23.2350 0

2515

angle 3 CR3R Car Car 64.704 10.9388 -4.3872 0

2516

angle 0 CR3R Car NPYD 124.494 65.0570 -26.0924 0

2517

angle 0 PTET Car Car 121.600 51.6714 -20.7239 0

2518

angle 0 P Car Car 122.967 49.7283 -19.9445 0

2519

angle 0 N+ Car Car 116.423 74.1247 -29.7292 0

2520

angle 0 N+ Car C5B 113.905 77.2911 -30.9992 0

2521

angle 0 OM Car Car 131.858 69.3749 -27.8242 0

2522

angle 0 OM Car NPYD 124.980 85.4233 -34.2607 0

2523

angle 0 Car Car Car 119.977 48.1450 -19.3096 0

2524

angle 1 Car Car Car 122.227 62.1783 -24.9379 0

2525

angle 4 Car Car Car 90.193 99.3126 -39.8314 0

2526

angle 0 Car Car NPYD 126.139 42.8915 -17.2025 0

2527

angle 1 Car Car NPYD 117.271 74.3405 -29.8158 0

2528

angle 0 Car Car NPYL 117.619 74.7004 -29.9601 0

2529

angle 1 Car Car NPYL 114.622 77.5790 -31.1146 0

2530

angle 0 Car Car NC=C 121.633 75.2041 -30.1622 0

2531

angle 0 Car Car CO2M 119.572 64.1934 -25.7461 0

2532

angle 0 Car Car NC#N 117.860 72.9012 -29.2385 0

2533

angle 0 Car Car NO3 112.337 80.1698 -32.1537 0

2534

angle 0 Car Car N=O 120.038 71.8937 -28.8344 0

2535

angle 0 Car Car NCN+ 120.163 72.1096 -28.9210 0

2536

angle 0 Car Car NGD+ 117.801 73.4050 -29.4406 0

2537

angle 1 Car Car CNN+ 120.932 63.4018 -25.4286 0

2538

angle 0 Car Car NPD+ 120.052 72.9732 -29.2674 0

2539

angle 1 Car Car NPD+ 112.251 81.1053 -32.5289 0

2540

angle 0 Car Car NR% 115.515 77.1472 -30.9415 0

2541

angle 0 Car Car NM 124.384 67.7197 -27.1604 0

2542

angle 0 Car Car C5A 111.243 34.3996 -13.7967 0

2543

angle 1 Car Car C5A 120.190 64.3373 -25.8038 0

2544

angle 0 Car Car C5B 112.567 30.4415 -12.2092 0

2545

angle 1 Car Car C5B 118.973 65.6327 -26.3233 0

2546

angle 1 Car Car N2OX 114.980 76.5715 -30.7106 0

2547

angle 0 Car Car NPOX 116.778 62.7541 -25.1688 0

2548

angle 1 Car Car NPOX 116.438 74.9882 -30.0756 0

2549

angle 0 Car Car C5 116.439 70.0946 -28.1129 0

2550

angle 0 Car Car N5+ 115.664 74.4125 -29.8447 0

2551

angle 1 Car Car N5+ 111.759 79.4501 -31.8651 0

2552

angle 0 NPYD Car NPYD 128.938 52.1751 -20.9259 0

2553

angle 0 NPYD Car NC=C 123.755 73.6929 -29.5560 0

2554

angle 0 NPYD Car NC#N 115.355 83.8400 -33.6258 0

2555

angle 0 NPYD Car NPD+ 128.362 70.4544 -28.2572 0

2556

angle 1 NPYD Car NPD+ 111.356 90.4609 -36.2812 0

2557

angle 0 NPYD Car NM 118.349 82.6166 -33.1351 0

2558

angle 0 NPYD Car C5A 115.386 78.8024 -31.6053 0

2559

angle 1 NPYD Car C5A 114.910 77.4351 -31.0569 0

2560

angle 0 NPYD Car C5B 116.605 77.0033 -30.8837 0

2561

angle 1 NPYD Car N2OX 109.610 92.7638 -37.2048 0

2562

angle 0 NC=C Car NPD+ 119.417 79.3781 -31.8362 0

2563

angle 0 NC=C Car C5A 122.904 67.8636 -27.2181 0

2564

angle 0 NC=C Car C5B 123.541 67.0000 -26.8717 0

2565

angle 0 NC=C Car C5 123.604 67.0000 -26.8717 0

2566

angle 0 CO2M Car NPD+ 120.535 69.5908 -27.9108 0

2567

angle 0 NO3 Car C5A 116.781 74.1966 -29.7581 0

2568

angle 0 NO3 Car C5B 110.199 83.1923 -33.3660 0

2569

angle 0 NO3 Car NPOX 111.041 89.8132 -36.0214 0

2570

angle 0 NPD+ Car NM 125.987 73.1171 -29.3251 0

2571

angle 0 NPD+ Car C5A 112.628 82.9045 -33.2505 0

2572

angle 0 NPD+ Car C5B 106.250 92.9077 -37.2625 0

2573

angle 1 NPD+ Car C5B 113.166 79.7380 -31.9805 0

2574

angle 0 NPD+ Car C5 110.842 85.4952 -34.2896 0

2575

angle 0 * NPYD * 113.800 0.0000 -0.0000 0

2576

angle 0 Car NPYD Car 115.406 78.0828 -31.3167 0

2577

angle 0 Car NPYD NPYD 112.016 92.7638 -37.2048 0

2578

angle 0 Car NPYD C5A 110.181 88.5178 -35.5019 0

2579

angle 0 Car NPYD C5B 111.032 86.8626 -34.8380 0

2580

angle 0 Car NPYD NPOX 114.692 89.0935 -35.7328 0

2581

angle 0 Car NPYD C5 114.813 80.4576 -32.2692 0

2582

angle 0 NPYD NPYD NPYD 118.516 96.6499 -38.7634 0

2583

angle 0 * NPYL * 120.700 0.0000 -0.0000 0

2584

angle 1 * NPYL * 125.400 0.0000 -0.0000 0

2585

angle 0 C NPYL C5A 123.380 61.4587 -24.6493 0

2586

angle 0 C NPYL N5A 118.049 79.9539 -32.0671 0

2587

angle 1 Csp2 NPYL C5A 130.275 61.7466 -24.7647 0

2588

angle 1 Csp2 NPYL N5A 133.220 64.7691 -25.9770 0

2589

angle 1 C= NPYL C5A 127.045 64.7691 -25.9770 0

2590

angle 1 C= NPYL N5A 118.909 81.0334 -32.5001 0

2591

angle 0 O NPYL C5A 122.985 83.9120 -33.6546 0

2592

angle 0 O NPYL N5A 117.707 100.4641 -40.2932 0

2593

angle 0 N NPYL C5A 124.868 71.9657 -28.8633 0

2594

angle 0 N NPYL N5A 127.145 76.0677 -30.5085 0

2595

angle 1 N=C NPYL C5A 127.725 70.5983 -28.3149 0

2596

angle 1 N=C NPYL N5A 122.487 84.1998 -33.7701 0

2597

angle 0 NC=O NPYL C5A 119.788 79.8099 -32.0094 0

2598

angle 0 NC=O NPYL N5A 124.961 80.4576 -32.2692 0

2599

angle 0 SO2 NPYL C5A 117.061 79.7380 -31.9805 0

2600

angle 0 HN NPYL C5A 127.770 39.6531 -15.9037 0

2601

angle 0 HN NPYL N5A 118.352 54.1182 -21.7052 0

2602

angle 0 HN NPYL C5 124.000 41.8121 -16.7696 0

2603

angle 0 PTET NPYL C5A 134.561 48.0011 -19.2518 0

2604

angle 0 PTET NPYL N5A 118.135 67.9356 -27.2470 0

2605

angle 0 Car NPYL C5A 127.009 64.7691 -25.9770 0

2606

angle 1 Car NPYL C5A 125.312 66.3524 -26.6120 0

2607

angle 1 Car NPYL N5A 121.090 77.7229 -31.1724 0

2608

angle 0 NC=C NPYL C5A 126.832 70.8142 -28.4015 0

2609

angle 0 NO3 NPYL C5A 121.641 75.9958 -30.4797 0

2610

angle 0 NO3 NPYL N5A 112.464 97.4415 -39.0809 0

2611

angle 0 C5A NPYL C5A 109.599 82.9045 -33.2505 0

2612

angle 1 C5A NPYL C5A 128.078 63.8336 -25.6018 0

2613

angle 0 C5A NPYL C5B 120.577 72.2535 -28.9788 0

2614

angle 1 C5A NPYL C5B 126.936 64.6971 -25.9481 0

2615

angle 0 C5A NPYL N5A 112.087 92.4039 -37.0605 0

2616

angle 1 C5A NPYL N5A 117.990 82.4727 -33.0774 0

2617

angle 0 C5A NPYL C5 105.800 93.5554 -37.5223 0

2618

angle 0 C5B NPYL N5A 126.117 72.4694 -29.0654 0

2619

angle 0 N5A NPYL N5A 116.898 105.2138 -42.1982 0

2620

angle 0 * NC=C * 115.000 0.0000 -0.0000 0

2621

angle 3 * NC=C * 57.800 0.0000 -0.0000 0

2622

angle 0 C NC=C C 113.703 76.5715 -30.7106 0

2623

angle 0 C NC=C Csp2 118.873 71.8217 -28.8056 0

2624

angle 0 C NC=C C= 118.319 72.4694 -29.0654 0

2625

angle 0 C NC=C O 109.742 102.2632 -41.0148 0

2626

angle 0 C NC=C N=C 113.198 86.5747 -34.7226 0

2627

angle 0 C NC=C NC=O 111.320 88.6617 -35.5596 0

2628

angle 0 C NC=C F 104.665 103.3427 -41.4477 0

2629

angle 0 C NC=C CL 109.320 86.5027 -34.6937 0

2630

angle 0 C NC=C CR4R 114.970 75.3481 -30.2199 0

2631

angle 0 C NC=C PTET 114.483 65.6327 -26.3233 0

2632

angle 0 C NC=C HN2 112.374 49.5844 -19.8868 0

2633

angle 0 C NC=C CE4R 118.604 73.6929 -29.5560 0

2634

angle 0 C NC=C Car 107.349 60.0913 -24.1009 0

2635

angle 0 C NC=C NPYL 110.622 90.2450 -36.1946 0

2636

angle 0 C NC=C NC=C 114.011 85.1354 -34.1453 0

2637

angle 0 C NC=C NO3 112.226 88.0140 -35.2998 0

2638

angle 0 C NC=C N=O 122.982 73.7648 -29.5849 0

2639

angle 0 C NC=C C5A 114.473 78.0108 -31.2878 0

2640

angle 0 C NC=C C5B 115.483 76.5715 -30.7106 0

2641

angle 0 Csp2 NC=C Csp2 120.651 71.7498 -28.7767 0

2642

angle 0 Csp2 NC=C C= 121.660 70.5983 -28.3149 0

2643

angle 0 Csp2 NC=C O 115.626 94.7068 -37.9841 0

2644

angle 0 Csp2 NC=C N=C 119.196 80.4576 -32.2692 0

2645

angle 0 Csp2 NC=C NC=O 117.260 82.1848 -32.9619 0

2646

angle 0 Csp2 NC=C SI 128.087 52.6789 -21.1279 0

2647

angle 0 Csp2 NC=C HN2 111.053 55.1977 -22.1382 0

2648

angle 0 Csp2 NC=C Car 117.022 75.4920 -30.2776 0

2649

angle 0 Csp2 NC=C NPYL 115.106 85.7831 -34.4051 0

2650

angle 0 Csp2 NC=C NC=C 122.253 76.2836 -30.5951 0

2651

angle 0 Csp2 NC=C C5A 120.447 72.5414 -29.0942 0

2652

angle 0 C= NC=C C= 128.240 63.5457 -25.4863 0

2653

angle 0 C= NC=C N 111.557 90.6048 -36.3389 0

2654

angle 0 C= NC=C N=C 119.822 79.5940 -31.9228 0

2655

angle 0 C= NC=C NC=O 111.261 91.3244 -36.6275 0

2656

angle 0 C= NC=C CL 112.718 82.4727 -33.0774 0

2657

angle 0 C= NC=C S 117.871 79.5221 -31.8940 0

2658

angle 0 C= NC=C CR4R 112.139 81.3212 -32.6155 0

2659

angle 0 C= NC=C CR3R 114.420 77.1472 -30.9415 0

2660

angle 0 C= NC=C PTET 121.724 59.0119 -23.6679 0

2661

angle 0 C= NC=C HN2 114.808 50.3760 -20.2043 0

2662

angle 0 C= NC=C Car 116.655 75.9958 -30.4797 0

2663

angle 0 C= NC=C NC=C 117.511 82.5446 -33.1062 0

2664

angle 0 C= NC=C C5B 113.602 81.4652 -32.6733 0

2665

angle 0 O NC=C HN2 110.000 63.9775 -25.6595 0

2666

angle 0 N NC=C HN2 111.915 54.9818 -22.0516 0

2667

angle 0 N NC=C Car 112.920 87.5103 -35.0978 0

2668

angle 0 N NC=C C5A 108.085 97.2256 -38.9943 0

2669

angle 0 N=C NC=C HN2 112.549 55.7014 -22.3402 0

2670

angle 0 N=C NC=C Car 112.751 88.9496 -35.6750 0

2671

angle 0 NC=O NC=C HN2 109.725 57.5006 -23.0618 0

2672

angle 0 NC=O NC=C Car 108.686 94.7068 -37.9841 0

2673

angle 0 F NC=C Car 101.687 111.2589 -44.6227 0

2674

angle 0 S NC=C S 121.497 83.0484 -33.3083 0

2675

angle 3 CR3R NC=C CR3R 57.777 14.6810 -5.8881 0

2676

angle 0 CR3R NC=C Car 114.220 76.7154 -30.7683 0

2677

angle 0 CR3R NC=C C5A 112.006 81.0334 -32.5001 0

2678

angle 0 PTET NC=C HN2 120.000 34.9034 -13.9987 0

2679

angle 0 PTET NC=C Car 117.977 62.4662 -25.0534 0

2680

angle 0 P NC=C HN2 118.000 36.4146 -14.6048 0

2681

angle 0 P NC=C Car 122.336 58.4361 -23.4370 0

2682

angle 0 HN2 NC=C HN2 109.160 40.3008 -16.1635 0

2683

angle 0 HN2 NC=C CE4R 119.230 47.2095 -18.9343 0

2684

angle 0 HN2 NC=C Car 110.288 47.6413 -19.1075 0

2685

angle 0 HN2 NC=C NPYL 110.951 56.7809 -22.7732 0

2686

angle 0 HN2 NC=C NC=C 111.731 56.2772 -22.5711 0

2687

angle 0 HN2 NC=C NO3 120.000 48.5049 -19.4539 0

2688

angle 0 HN2 NC=C N+= 118.714 53.1107 -21.3011 0

2689

angle 0 HN2 NC=C C5A 116.188 48.2170 -19.3384 0

2690

angle 0 HN2 NC=C C5B 117.057 47.4254 -19.0209 0

2691

angle 0 HN2 NC=C C5 119.829 44.4748 -17.8375 0

2692

angle 0 Car NC=C Car 119.018 72.2535 -28.9788 0

2693

angle 0 Car NC=C NO3 106.579 99.0248 -39.7159 0

2694

angle 0 Car NC=C N+= 107.777 100.3202 -40.2355 0

2695

angle 0 Car NC=C C5A 116.867 76.2836 -30.5951 0

2696

angle 0 NO3 NC=C C5B 111.332 92.3320 -37.0316 0

2697

angle 0 NO3 NC=C C5 105.678 101.4716 -40.6973 0

2698

angle 0 N=O NC=C C5B 116.345 85.5672 -34.3185 0

2699

angle 0 * CO2M * 118.300 0.0000 -0.0000 0

2700

angle 0 C CO2M OX 114.689 87.0065 -34.8957 0

2701

angle 0 C CO2M SX 114.936 73.6929 -29.5560 0

2702

angle 0 Csp2 CO2M OX 115.461 94.2031 -37.7821 0

2703

angle 0 C= CO2M OX 114.810 87.0785 -34.9246 0

2704

angle 0 HC CO2M OX 113.960 65.6327 -26.3233 0

2705

angle 0 O CO2M SX 113.899 94.9227 -38.0707 0

2706

angle 0 N=C CO2M SX 117.795 78.3706 -31.4321 0

2707

angle 0 NC=O CO2M SX 121.240 74.7723 -29.9890 0

2708

angle 0 CR4R CO2M OX 120.965 78.4426 -31.4610 0

2709

angle 0 CR3R CO2M OX 122.748 77.6510 -31.1435 0

2710

angle 0 OX CO2M OX 130.600 84.9915 -34.0876 0

2711

angle 0 OX CO2M Car 118.871 81.7530 -32.7887 0

2712

angle 0 OX CO2M CO2M 107.694 100.8239 -40.4375 0

2713

angle 0 Car CO2M SX 114.919 74.4845 -29.8735 0

2714

angle 0 NCN+ CO2M SX 123.972 70.6703 -28.3438 0

2715

angle 0 NM CO2M SX 120.425 75.7079 -30.3642 0

2716

angle 0 SX CO2M SX 130.128 65.6327 -26.3233 0

2717

angle 0 SX CO2M CIM+ 112.175 78.7305 -31.5765 0

2718

angle 0 * NC#N * 113.300 0.0000 -0.0000 0

2719

angle 0 C NC#N C 110.353 79.8099 -32.0094 0

2720

angle 0 C NC#N Csp2 114.321 75.7079 -30.3642 0

2721

angle 0 C NC#N C= 121.050 67.5038 -27.0738 0

2722

angle 0 C NC#N Csp 123.204 66.7122 -26.7563 0

2723

angle 0 C NC#N SO2 115.011 80.3137 -32.2115 0

2724

angle 0 C NC#N PTET 115.637 61.3867 -24.6204 0

2725

angle 0 C NC#N HN2 113.739 46.4898 -18.6457 0

2726

angle 0 C NC#N Car 112.511 77.9388 -31.2590 0

2727

angle 0 C NC#N NO3 115.034 82.0409 -32.9042 0

2728

angle 0 C NC#N C5B 116.188 73.7648 -29.5849 0

2729

angle 0 Csp2 NC#N SO2 110.268 88.3019 -35.4153 0

2730

angle 0 C= NC#N SO2 121.488 72.7573 -29.1808 0

2731

angle 0 C= NC#N CR4R 113.913 75.7799 -30.3931 0

2732

angle 4 C= NC#N CR4R 93.575 95.4985 -38.3016 0

2733

angle 0 C= NC#N HN2 117.464 45.0505 -18.0684 0

2734

angle 0 Csp NC#N HN2 122.000 44.3309 -17.7798 0

2735

angle 0 Csp NC#N NO3 112.373 90.1730 -36.1657 0

2736

angle 0 O NC#N SO2 104.311 120.3986 -48.2883 0

2737

angle 3 O NC#N CR3R 54.827 20.0784 -8.0529 0

2738

angle 0 O NC#N HN2 110.000 62.4662 -25.0534 0

2739

angle 0 O NC#N Car 105.833 109.3159 -43.8434 0

2740

angle 0 O NC#N NC#N 108.652 115.3610 -46.2679 0

2741

angle 0 N NC#N SO2 104.036 108.7401 -43.6125 0

2742

angle 0 N NC#N HN2 110.320 57.1408 -22.9175 0

2743

angle 0 S NC#N S 103.008 112.1225 -44.9690 0

2744

angle 0 S NC#N SO2 108.458 101.3996 -40.6684 0

2745

angle 0 >SN NC#N SO2 111.904 98.3771 -39.4561 0

2746

angle 0 SO2 NC#N SO2 120.463 82.3287 -33.0196 0

2747

angle 0 SO2 NC#N CR4R 123.768 69.1590 -27.7376 0

2748

angle 4 SO2 NC#N CR4R 92.867 104.4222 -41.8807 0

2749

angle 0 SO2 NC#N CR3R 112.379 84.2718 -33.7989 0

2750

angle 0 SO2 NC#N HN2 116.881 45.1944 -18.1262 0

2751

angle 0 SO2 NC#N N+ 111.347 95.2826 -38.2150 0

2752

angle 0 SO2 NC#N Car 112.132 85.2793 -34.2030 0

2753

angle 0 SO2 NC#N NC#N 109.036 99.2407 -39.8025 0

2754

angle 0 SO2 NC#N C5B 116.279 79.7380 -31.9805 0

2755

angle 0 CR4R NC#N HN2 115.000 45.0505 -18.0684 0

2756

angle 3 CR3R NC#N CR3R 57.032 15.0408 -6.0324 0

2757

angle 0 PTET NC#N HN2 118.274 33.6799 -13.5080 0

2758

angle 0 HN2 NC#N HN2 112.596 34.3276 -13.7678 0

2759

angle 0 HN2 NC#N N+ 110.000 58.2922 -23.3793 0

2760

angle 0 HN2 NC#N Car 113.350 48.1450 -19.3096 0

2761

angle 0 HN2 NC#N C5B 115.293 47.3534 -18.9921 0

2762

angle 0 * Sthi * 91.600 0.0000 -0.0000 0

2763

angle 0 C5A Sthi C5A 88.495 141.1967 -56.6298 0

2764

angle 0 C5A Sthi N5A 94.137 162.7144 -65.2599 0

2765

angle 0 C5A Sthi C5 86.270 125.0764 -50.1644 0

2766

angle 0 C5A Sthi CIM+ 86.194 125.7960 -50.4531 0

2767

angle 0 N5A Sthi N5A 101.147 110.1075 -44.1609 0

2768

angle 0 N5A Sthi CIM+ 93.534 117.2321 -47.0183 0

2769

angle 0 C5 Sthi C5 119.401 64.9850 -26.0636 0

2770

angle 0 * NO3 * 116.700 0.0000 -0.0000 0

2771

angle 0 C NO3 OX 118.182 90.6768 -36.3678 0

2772

angle 0 Csp2 NO3 OX 118.082 93.1236 -37.3491 0

2773

angle 0 C= NO3 OX 115.589 96.6499 -38.7634 0

2774

angle 0 O NO3 OX 111.682 128.6027 -51.5787 0

2775

angle 0 N NO3 OX 115.695 109.0280 -43.7279 0

2776

angle 0 N=C NO3 OX 123.850 96.3620 -38.6480 0

2777

angle 0 NC=O NO3 OX 112.194 113.5618 -45.5463 0

2778

angle 0 CR4R NO3 OX 118.893 89.5973 -35.9348 0

2779

angle 0 CR3R NO3 OX 117.503 93.0516 -37.3203 0

2780

angle 0 OX NO3 OX 128.036 105.5737 -42.3425 0

2781

angle 0 OX NO3 Car 117.857 93.4115 -37.4646 0

2782

angle 0 OX NO3 NPYL 107.633 123.4211 -49.5006 0

2783

angle 0 OX NO3 NC=C 116.432 107.7326 -43.2084 0

2784

angle 0 OX NO3 NC#N 113.711 111.1870 -44.5938 0

2785

angle 0 OX NO3 C5A 116.765 96.0742 -38.5325 0

2786

angle 0 OX NO3 C5B 116.908 95.7144 -38.3882 0

2787

angle 0 OX NO3 C5 114.962 100.3202 -40.2355 0

2788

angle 0 * N=O * 111.000 0.0000 -0.0000 0

2789

angle 0 C N=O O= 110.492 103.6306 -41.5632 0

2790

angle 0 Csp2 N=O O= 112.709 107.1569 -42.9775 0

2791

angle 0 O= N=O N 109.817 124.0688 -49.7603 0

2792

angle 0 O= N=O Car 110.569 109.3159 -43.8434 0

2793

angle 0 O= N=O NC=C 111.405 118.7434 -47.6245 0

2794

angle 0 * NSO * 118.400 0.0000 -0.0000 0

2795

angle 0 C= NSO SO2 122.928 76.6435 -30.7394 0

2796

angle 0 SO2 NSO HN2 113.969 52.9667 -21.2434 0

2797

angle 0 * O+ * 111.400 0.0000 -0.0000 0

2798

angle 0 HO+ O+ HO+ 111.433 37.5661 -15.0666 0

2799

angle 0 * O=+ * 111.400 0.0000 -0.0000 0

2800

angle 0 C= O=+ HO=+ 111.360 65.7047 -26.3522 0

2801

angle 0 * =N= * 180.000 0.0000 0.0000 0

2802

angle 0 C= =N= NAZT 180.000 82.6173 0.0000 0

2803

angle 0 N=C =N= NAZT 180.000 93.4122 0.0000 0

2804

angle 0 * N+= * 119.500 0.0000 -0.0000 0

2805

angle 1 * N+= * 115.700 0.0000 -0.0000 0

2806

angle 0 C N+= C 121.439 66.4243 -26.6408 0

2807

angle 0 C N+= C= 124.083 50.8797 -20.4064 0

2808

angle 0 C N+= HN+ 122.881 21.1579 -8.4858 0

2809

angle 0 C= N+= O 115.398 99.0248 -39.7159 0

2810

angle 1 C= N+= N=C 114.457 81.1773 -32.5578 0

2811

angle 0 C= N+= HN+ 119.698 49.2965 -19.7714 0

2812

angle 1 C= N+= NC=C 116.439 79.5221 -31.8940 0

2813

angle 0 O N+= HN+ 115.000 59.4437 -23.8411 0

2814

angle 0 N=C N+= NC=C 123.403 85.9990 -34.4917 0

2815

angle 0 HN+ N+= HN+ 113.943 21.5897 -8.6590 0

2816

angle 0 * NCN+ * 120.800 0.0000 -0.0000 0

2817

angle 0 C NCN+ C 119.946 68.4394 -27.4490 0

2818

angle 0 C NCN+ HN+ 126.448 22.0935 -8.8610 0

2819

angle 0 C NCN+ Car 117.035 74.2686 -29.7869 0

2820

angle 0 C NCN+ CNN+ 120.606 54.0462 -21.6763 0

2821

angle 0 C NCN+ CIM+ 121.082 69.9506 -28.0551 0

2822

angle 0 Csp2 NCN+ C= 116.994 74.9163 -30.0467 0

2823

angle 0 Csp2 NCN+ HN+ 120.000 44.6907 -17.9241 0

2824

angle 0 Csp2 NCN+ CNN+ 118.847 75.3481 -30.2199 0

2825

angle 0 C= NCN+ N=C 121.298 75.7799 -30.3931 0

2826

angle 0 C= NCN+ HN+ 124.000 40.8045 -16.3655 0

2827

angle 0 C= NCN+ CNN+ 123.573 68.5833 -27.5067 0

2828

angle 0 C= NCN+ NM 122.163 74.9163 -30.0467 0

2829

angle 0 O NCN+ HN+ 114.000 59.9474 -24.0431 0

2830

angle 0 O NCN+ CNN+ 112.958 101.3277 -40.6395 0

2831

angle 0 N NCN+ HN+ 122.000 47.2095 -18.9343 0

2832

angle 0 N NCN+ CNN+ 113.209 90.6048 -36.3389 0

2833

angle 0 N=C NCN+ CNN+ 126.373 72.0376 -28.8922 0

2834

angle 0 SO2 NCN+ HN+ 125.000 41.5962 -16.6830 0

2835

angle 0 SO2 NCN+ CNN+ 122.320 75.8518 -30.4219 0

2836

angle 0 HN+ NCN+ HN+ 117.729 25.5478 -10.2465 0

2837

angle 0 HN+ NCN+ Car 120.405 44.8346 -17.9818 0

2838

angle 0 HN+ NCN+ CO2M 134.689 34.9034 -13.9987 0

2839

angle 0 HN+ NCN+ CNN+ 119.499 47.7132 -19.1364 0

2840

angle 0 HN+ NCN+ C5B 118.000 45.4823 -18.2416 0

2841

angle 0 HN+ NCN+ CIM+ 115.880 49.2245 -19.7425 0

2842

angle 0 Car NCN+ CNN+ 115.816 79.8819 -32.0383 0

2843

angle 0 CO2M NCN+ CNN+ 126.801 65.5607 -26.2945 0

2844

angle 0 CNN+ NCN+ NM 123.366 75.8518 -30.4219 0

2845

angle 0 CNN+ NCN+ C5B 119.465 73.8368 -29.6138 0

2846

angle 0 * NGD+ * 119.100 0.0000 -0.0000 0

2847

angle 0 C NGD+ HN+ 123.585 33.9678 -13.6235 0

2848

angle 0 C NGD+ CNN+ 119.267 55.7014 -22.3402 0

2849

angle 0 Csp2 NGD+ N=C 116.311 84.9915 -34.0876 0

2850

angle 0 Csp2 NGD+ HN+ 124.037 41.8840 -16.7984 0

2851

angle 0 Csp2 NGD+ CNN+ 118.607 74.0527 -29.7003 0

2852

angle 0 C= NGD+ HN+ 121.521 42.0999 -16.8850 0

2853

angle 0 C= NGD+ CNN+ 126.567 63.6896 -25.5440 0

2854

angle 0 N NGD+ HN+ 111.009 56.4931 -22.6577 0

2855

angle 0 N NGD+ CNN+ 110.357 92.6918 -37.1759 0

2856

angle 0 N=C NGD+ HN+ 120.258 49.1526 -19.7136 0

2857

angle 0 N=C NGD+ CNN+ 115.661 85.3513 -34.2319 0

2858

angle 0 HN+ NGD+ HN+ 117.534 32.3846 -12.9885 0

2859

angle 0 HN+ NGD+ Car 120.000 43.3233 -17.3757 0

2860

angle 0 HN+ NGD+ CNN+ 120.649 46.4898 -18.6457 0

2861

angle 0 HN+ NGD+ C5A 123.766 41.6681 -16.7119 0

2862

angle 0 HN+ NGD+ CIM+ 120.000 44.9786 -18.0396 0

2863

angle 0 Car NGD+ CNN+ 115.912 76.1397 -30.5374 0

2864

angle 0 CNN+ NGD+ C5A 118.915 73.3330 -29.4117 0

2865

angle 0 * CNN+ * 120.900 0.0000 -0.0000 0

2866

angle 1 * CNN+ * 118.100 0.0000 -0.0000 0

2867

angle 0 C CNN+ NCN+ 117.865 73.1891 -29.3540 0

2868

angle 1 C= CNN+ NCN+ 115.034 78.0828 -31.3167 0

2869

angle 0 HC CNN+ NCN+ 116.747 48.5049 -19.4539 0

2870

angle 0 O CNN+ NCN+ 119.257 92.0441 -36.9162 0

2871

angle 1 N=C CNN+ NCN+ 128.143 70.5264 -28.2860 0

2872

angle 0 CL CNN+ NCN+ 118.327 76.1397 -30.5374 0

2873

angle 0 S CNN+ NCN+ 123.646 70.7423 -28.3726 0

2874

angle 0 PTET CNN+ NCN+ 122.889 56.8529 -22.8020 0

2875

angle 1 Car CNN+ NCN+ 121.379 69.5908 -27.9108 0

2876

angle 0 NCN+ CNN+ NCN+ 126.476 61.5307 -24.6781 0

2877

angle 1 NCN+ CNN+ C5A 118.800 73.1171 -29.3251 0

2878

angle 1 NCN+ CNN+ C5B 117.166 74.7723 -29.9890 0

2879

angle 0 NGD+ CNN+ NGD+ 120.010 96.5779 -38.7346 0

2880

angle 0 * NPD+ * 119.000 0.0000 -0.0000 0

2881

angle 1 * NPD+ * 119.900 0.0000 -0.0000 0

2882

angle 0 C NPD+ Car 119.236 72.1816 -28.9499 0

2883

angle 0 C NPD+ C5B 121.070 69.1590 -27.7376 0

2884

angle 1 C= NPD+ Car 121.506 70.7423 -28.3726 0

2885

angle 0 O NPD+ Car 114.370 98.6649 -39.5716 0

2886

angle 0 SO2 NPD+ Car 120.665 72.3255 -29.0076 0

2887

angle 0 HN+ NPD+ Car 118.713 46.7777 -18.7612 0

2888

angle 0 HN+ NPD+ C5A 118.000 46.7777 -18.7612 0

2889

angle 0 HN+ NPD+ C5B 120.051 44.6187 -17.8953 0

2890

angle 0 Car NPD+ Car 122.710 71.6778 -28.7479 0

2891

angle 1 Car NPD+ Car 118.260 74.5564 -29.9024 0

2892

angle 0 Car NPD+ C5A 116.989 78.2267 -31.3744 0

2893

angle 0 Car NPD+ C5B 117.942 76.3556 -30.6240 0

2894

angle 0 * Oar * 105.600 0.0000 -0.0000 0

2895

angle 0 C5A Oar C5A 106.313 91.6123 -36.7430 0

2896

angle 0 C5A Oar N5A 107.755 125.9399 -50.5108 0

2897

angle 0 C5A Oar C5 101.179 123.2772 -49.4428 0

2898

angle 0 C5A Oar CIM+ 105.341 115.0731 -46.1524 0

2899

angle 0 N5A Oar N5A 107.683 126.2278 -50.6262 0

2900

angle 0 N5A Oar C5 107.142 118.3116 -47.4513 0

2901

angle 0 N5A Oar N5OX 103.624 134.1440 -53.8012 0

2902

angle 0 * NR% * 180.000 0.0000 0.0000 0

2903

angle 0 C NR% C% 180.000 68.3679 0.0000 0

2904

angle 0 Car NR% NSP 180.000 77.1478 0.0000 0

2905

angle 0 Car NR% C% 180.000 69.6633 0.0000 0

2906

angle 0 * NM * 108.300 0.0000 -0.0000 0

2907

angle 0 C NM SO2 109.273 94.7068 -37.9841 0

2908

angle 0 Csp2 NM HN 105.542 58.7960 -23.5813 0

2909

angle 0 C= NM C= 106.821 94.8508 -38.0418 0

2910

angle 0 C= NM SO2 111.144 94.3470 -37.8398 0

2911

angle 0 C= NM NCN+ 102.414 109.9636 -44.1031 0

2912

angle 0 N=C NM SO2 107.660 109.0280 -43.7279 0

2913

angle 0 SO2 NM Car 114.618 88.4458 -35.4730 0

2914

angle 0 SO2 NM CO2M 108.722 98.3051 -39.4273 0

2915

angle 0 SO2 NM C5A 106.284 102.6950 -41.1879 0

2916

angle 0 SO2 NM C5B 110.366 94.7788 -38.0130 0

2917

angle 0 * C5A * 123.300 0.0000 -0.0000 0

2918

angle 1 * C5A * 124.300 0.0000 -0.0000 0

2919

angle 0 C C5A NPYL 121.832 67.2879 -26.9872 0

2920

angle 0 C C5A Sthi 122.101 64.9130 -26.0347 0

2921

angle 0 C C5A Oar 115.253 84.5597 -33.9144 0

2922

angle 0 C C5A C5B 131.378 53.0387 -21.2723 0

2923

angle 0 C C5A N5B 127.610 62.2503 -24.9668 0

2924

angle 1 Csp2 C5A NPYL 117.864 73.9088 -29.6426 0

2925

angle 1 Csp2 C5A Oar 127.524 71.0301 -28.4881 0

2926

angle 1 Csp2 C5A C5B 133.818 52.5349 -21.0702 0

2927

angle 1 Csp2 C5A N5B 132.383 59.5876 -23.8988 0

2928

angle 1 C= C5A NPYL 125.395 64.7691 -25.9770 0

2929

angle 1 C= C5A Sthi 120.481 67.2879 -26.9872 0

2930

angle 1 C= C5A Oar 117.219 83.3363 -33.4237 0

2931

angle 1 C= C5A C5B 130.065 55.1257 -22.1093 0

2932

angle 1 C= C5A N5B 123.049 68.3674 -27.4201 0

2933

angle 1 Csp C5A Sthi 126.602 61.0269 -24.4761 0

2934

angle 1 Csp C5A Oar 114.804 87.1504 -34.9535 0

2935

angle 1 Csp C5A C5B 127.817 57.2127 -22.9463 0

2936

angle 0 HC C5A NPYL 121.127 44.4028 -17.8087 0

2937

angle 0 HC C5A Sthi 126.141 28.2825 -11.3433 0

2938

angle 0 HC C5A Oar 114.076 56.4211 -22.6288 0

2939

angle 0 HC C5A C5B 131.721 41.5242 -16.6541 0

2940

angle 0 HC C5A N5B 125.134 46.2739 -18.5591 0

2941

angle 0 HC C5A C5 130.000 34.6875 -13.9121 0

2942

angle 0 HC C5A N5+ 124.000 42.3158 -16.9716 0

2943

angle 0 O C5A NPYL 120.509 88.8057 -35.6173 0

2944

angle 0 O C5A Oar 113.514 112.5543 -45.1422 0

2945

angle 0 O C5A C5B 131.301 68.4394 -27.4490 0

2946

angle 1 N=C C5A NPYL 121.741 76.8593 -30.8260 0

2947

angle 1 N=C C5A Sthi 124.598 69.3030 -27.7954 0

2948

angle 1 N=C C5A C5B 134.237 57.8604 -23.2061 0

2949

angle 1 N=C C5A N5B 133.020 65.6327 -26.3233 0

2950

angle 0 NC=O C5A NPYL 120.356 78.0108 -31.2878 0

2951

angle 0 NC=O C5A Sthi 115.732 80.0258 -32.0960 0

2952

angle 0 NC=O C5A Oar 116.218 94.0591 -37.7243 0

2953

angle 0 NC=O C5A C5B 128.750 62.3942 -25.0245 0

2954

angle 0 NC=O C5A N5B 127.617 70.5983 -28.3149 0

2955

angle 0 CL C5A NPYL 114.439 79.9539 -32.0671 0

2956

angle 0 CL C5A Sthi 119.321 74.4845 -29.8735 0

2957

angle 0 CL C5A C5B 126.226 60.3072 -24.1875 0

2958

angle 0 CL C5A N5B 122.280 70.5264 -28.2860 0

2959

angle 0 S C5A NPYL 117.958 76.5715 -30.7106 0

2960

angle 0 S C5A Sthi 125.654 68.5113 -27.4779 0

2961

angle 0 S C5A C5B 129.284 58.5081 -23.4659 0

2962

angle 0 S C5A N5B 124.490 69.2310 -27.7665 0

2963

angle 0 SO2 C5A Sthi 116.077 79.8819 -32.0383 0

2964

angle 0 SO2 C5A C5B 135.028 53.2546 -21.3588 0

2965

angle 0 SI C5A NPYL 132.369 46.5618 -18.6746 0

2966

angle 0 SI C5A C5B 141.986 37.2063 -14.9223 0

2967

angle 0 PTET C5A NPYL 139.439 42.9635 -17.2314 0

2968

angle 0 PTET C5A N5B 122.699 55.8454 -22.3979 0

2969

angle 0 OM C5A Oar 124.475 97.2256 -38.9943 0

2970

angle 0 OM C5A C5B 145.098 58.1483 -23.3216 0

2971

angle 0 Car C5A NPYL 132.046 72.7573 -29.1808 0

2972

angle 1 Car C5A NPYL 123.481 67.2159 -26.9583 0

2973

angle 0 Car C5A Sthi 133.930 54.9818 -22.0516 0

2974

angle 1 Car C5A Sthi 121.637 65.8486 -26.4099 0

2975

angle 0 Car C5A Oar 124.836 74.9163 -30.0467 0

2976

angle 1 Car C5A Oar 114.211 87.3663 -35.0401 0

2977

angle 0 Car C5A C5B 122.881 48.8647 -19.5982 0

2978

angle 1 Car C5A C5B 131.784 53.3985 -21.4166 0

2979

angle 0 Car C5A N5B 140.668 53.3985 -21.4166 0

2980

angle 1 Car C5A N5B 128.130 62.6821 -25.1399 0

2981

angle 0 NPYD C5A NPYL 124.814 73.5489 -29.4983 0

2982

angle 0 NPYD C5A C5B 126.513 65.4888 -26.2656 0

2983

angle 0 NPYL C5A NPYL 131.461 65.4888 -26.2656 0

2984

angle 1 NPYL C5A NPYL 119.174 79.5221 -31.8940 0

2985

angle 0 NPYL C5A NC=C 119.261 80.0258 -32.0960 0

2986

angle 1 NPYL C5A Sthi 114.126 82.3287 -33.0196 0

2987

angle 0 NPYL C5A NO3 115.115 83.9120 -33.6546 0

2988

angle 1 NPYL C5A CNN+ 123.222 67.0000 -26.8717 0

2989

angle 0 NPYL C5A NPD+ 123.231 74.9882 -30.0756 0

2990

angle 1 NPYL C5A C5A 122.353 68.2954 -27.3913 0

2991

angle 0 NPYL C5A C5B 107.255 58.5081 -23.4659 0

2992

angle 1 NPYL C5A C5B 123.441 67.8636 -27.2181 0

2993

angle 0 NPYL C5A N5B 110.865 72.8293 -29.2097 0

2994

angle 1 NPYL C5A N5B 120.834 78.8024 -31.6053 0

2995

angle 0 NC=C C5A Sthi 125.881 67.8636 -27.2181 0

2996

angle 0 NC=C C5A Oar 117.078 93.4115 -37.4646 0

2997

angle 0 NC=C C5A C5B 130.865 60.8110 -24.3895 0

2998

angle 0 NC=C C5A N5B 130.926 67.6477 -27.1315 0

2999

angle 0 Sthi C5A NO3 114.633 80.9614 -32.4712 0

3000

angle 0 Sthi C5A NGD+ 120.178 74.1247 -29.7292 0

3001

angle 0 Sthi C5A NM 122.899 71.3180 -28.6035 0

3002

angle 1 Sthi C5A C5A 123.341 64.3373 -25.8038 0

3003

angle 0 Sthi C5A C5B 108.480 61.3867 -24.6204 0

3004

angle 0 Sthi C5A N5B 114.516 61.4587 -24.6493 0

3005

angle 0 Sthi C5A SX 129.129 65.8486 -26.4099 0

3006

angle 0 Sthi C5A C5 106.254 87.5822 -35.1266 0

3007

angle 0 Sthi C5A N5+ 108.400 91.9721 -36.8873 0

3008

angle 0 NO3 C5A Oar 108.824 105.5737 -42.3425 0

3009

angle 0 NO3 C5A C5B 122.725 67.6477 -27.1315 0

3010

angle 0 NO3 C5A N5B 116.157 83.7681 -33.5969 0

3011

angle 0 NGD+ C5A N5B 134.888 62.9700 -25.2554 0

3012

angle 1 CNN+ C5A N5B 123.246 68.0076 -27.2758 0

3013

angle 0 NPD+ C5A C5B 122.522 69.4469 -27.8531 0

3014

angle 0 Oar C5A C5B 110.108 74.4845 -29.8735 0

3015

angle 0 Oar C5A N5B 115.592 84.9915 -34.0876 0

3016

angle 0 NM C5A N5B 128.662 70.2385 -28.1706 0

3017

angle 1 C5A C5A C5B 129.499 55.8454 -22.3979 0

3018

angle 1 C5A C5A N5B 124.689 66.8561 -26.8140 0

3019

angle 0 N5B C5A SX 129.610 65.5607 -26.2945 0

3020

angle 0 * C5B * 121.400 0.0000 -0.0000 0

3021

angle 1 * C5B * 121.700 0.0000 -0.0000 0

3022

angle 0 C C5B C5A 128.041 55.8454 -22.3979 0

3023

angle 0 C C5B C5B 128.061 55.1257 -22.1093 0

3024

angle 0 C C5B N5A 120.640 69.3030 -27.7954 0

3025

angle 0 C C5B N5B 120.685 68.5113 -27.4779 0

3026

angle 0 C C5B N5+ 114.735 75.5640 -30.3065 0

3027

angle 0 C C5B N5OX 117.414 72.9012 -29.2385 0

3028

angle 1 Csp2 C5B C5A 122.947 61.9625 -24.8513 0

3029

angle 1 Csp2 C5B C5B 125.433 58.7240 -23.5525 0

3030

angle 1 Csp2 C5B N5A 125.781 65.2729 -26.1790 0

3031

angle 1 Csp2 C5B N5B 118.540 72.6853 -29.1519 0

3032

angle 1 Csp2 C5B N5OX 124.473 66.4243 -26.6408 0

3033

angle 1 C= C5B C5A 124.890 59.5876 -23.8988 0

3034

angle 1 C= C5B C5B 128.286 55.7014 -22.3402 0

3035

angle 1 C= C5B N5A 120.954 70.0226 -28.0840 0

3036

angle 1 C= C5B N5B 121.821 68.2954 -27.3913 0

3037

angle 1 C= C5B N5+ 118.754 71.6059 -28.7190 0

3038

angle 1 Csp C5B C5A 123.889 60.8110 -24.3895 0

3039

angle 1 Csp C5B C5B 126.131 57.8604 -23.2061 0

3040

angle 1 Csp C5B N5A 117.401 74.5564 -29.9024 0

3041

angle 1 Csp C5B N5B 118.254 72.6853 -29.1519 0

3042

angle 0 HC C5B C5A 126.170 36.0548 -14.4605 0

3043

angle 0 HC C5B C5B 127.405 39.2933 -15.7594 0

3044

angle 0 HC C5B N5A 118.412 47.7852 -19.1652 0

3045

angle 0 HC C5B N5B 120.478 50.3040 -20.1755 0

3046

angle 0 HC C5B C5 127.331 34.6875 -13.9121 0

3047

angle 0 HC C5B N5+ 120.000 43.5392 -17.4623 0

3048

angle 0 HC C5B N5OX 122.000 42.9635 -17.2314 0

3049

angle 0 O C5B C5A 120.985 80.0258 -32.0960 0

3050

angle 0 O C5B C5B 123.922 75.0602 -30.1044 0

3051

angle 0 O C5B N5A 115.506 97.0097 -38.9077 0

3052

angle 0 O C5B N5B 123.890 83.1923 -33.3660 0

3053

angle 1 N=C C5B C5B 120.924 69.0151 -27.6799 0

3054

angle 1 N=C C5B N5A 119.529 79.0183 -31.6919 0

3055

angle 1 N=C C5B N5B 123.743 72.9012 -29.2385 0

3056

angle 0 NC=O C5B C5A 123.695 67.4318 -27.0449 0

3057

angle 0 NC=O C5B C5B 125.735 64.2654 -25.7749 0

3058

angle 0 NC=O C5B N5A 124.788 73.1171 -29.3251 0

3059

angle 0 NC=O C5B N5B 121.125 76.6435 -30.7394 0

3060

angle 0 CL C5B C5A 126.259 60.8110 -24.3895 0

3061

angle 0 CL C5B C5B 124.058 62.5382 -25.0822 0

3062

angle 0 CL C5B N5A 120.198 73.4050 -29.4406 0

3063

angle 0 CL C5B N5B 122.900 69.8787 -28.0263 0

3064

angle 0 BR C5B C5A 123.004 60.8110 -24.3895 0

3065

angle 0 BR C5B C5B 120.111 63.5457 -25.4863 0

3066

angle 0 S C5B C5A 124.581 62.6101 -25.1111 0

3067

angle 0 S C5B C5B 123.309 63.4737 -25.4574 0

3068

angle 0 S C5B N5A 121.049 72.5414 -29.0942 0

3069

angle 0 S C5B N5B 121.826 71.2460 -28.5747 0

3070

angle 0 SO2 C5B N5A 118.404 76.6435 -30.7394 0

3071

angle 0 SO2 C5B N5B 118.002 76.7874 -30.7972 0

3072

angle 0 Car C5B C5A 117.966 65.2009 -26.1502 0

3073

angle 0 Car C5B C5B 136.087 61.4587 -24.6493 0

3074

angle 1 Car C5B C5B 128.673 55.5575 -22.2825 0

3075

angle 0 Car C5B N5A 134.844 57.5006 -23.0618 0

3076

angle 1 Car C5B N5A 122.866 67.7917 -27.1892 0

3077

angle 0 Car C5B N5B 130.337 60.8110 -24.3895 0

3078

angle 0 Car C5B C5 135.432 50.8078 -20.3775 0

3079

angle 0 Car C5B N5+ 124.856 65.9925 -26.4677 0

3080

angle 0 Car C5B N5OX 123.684 68.0795 -27.3047 0

3081

angle 1 Car C5B N5OX 119.086 71.9657 -28.8633 0

3082

angle 0 NPYD C5B C5A 121.242 71.1021 -28.5169 0

3083

angle 0 NPYD C5B C5B 129.014 61.7466 -24.7647 0

3084

angle 0 NPYD C5B N5A 127.335 71.1741 -28.5458 0

3085

angle 0 NPYD C5B N5B 124.454 73.5489 -29.4983 0

3086

angle 0 NPYL C5B C5B 114.312 78.1547 -31.3456 0

3087

angle 0 NPYL C5B N5A 122.481 76.2836 -30.5951 0

3088

angle 1 NPYL C5B N5A 114.188 86.6467 -34.7514 0

3089

angle 1 NPYL C5B N5B 115.157 84.1998 -33.7701 0

3090

angle 0 NC=C C5B C5A 123.538 68.2235 -27.3624 0

3091

angle 0 NC=C C5B C5B 123.853 66.7842 -26.7852 0

3092

angle 0 NC=C C5B N5A 129.125 68.9431 -27.6510 0

3093

angle 0 NC=C C5B N5+ 123.154 74.4845 -29.8735 0

3094

angle 0 NC=C C5B N5OX 115.934 85.1354 -34.1453 0

3095

angle 0 NC#N C5B C5A 126.749 63.6896 -25.5440 0

3096

angle 0 NC#N C5B C5B 124.876 64.6252 -25.9193 0

3097

angle 0 NC#N C5B N5A 123.706 73.6929 -29.5560 0

3098

angle 0 NC#N C5B N5B 123.409 73.1891 -29.3540 0

3099

angle 0 NO3 C5B C5A 120.063 70.5983 -28.3149 0

3100

angle 0 NO3 C5B C5B 123.014 66.2804 -26.5831 0

3101

angle 0 NO3 C5B N5A 110.521 91.8282 -36.8296 0

3102

angle 0 NO3 C5B N5B 113.371 86.2869 -34.6071 0

3103

angle 0 NCN+ C5B C5B 124.405 65.2729 -26.1790 0

3104

angle 0 NCN+ C5B N5A 125.220 72.1096 -28.9210 0

3105

angle 1 CNN+ C5B N5A 117.950 73.4050 -29.4406 0

3106

angle 1 CNN+ C5B N5B 121.017 69.0151 -27.6799 0

3107

angle 0 NPD+ C5B C5A 115.646 77.3631 -31.0281 0

3108

angle 0 NPD+ C5B C5B 131.812 58.6520 -23.5236 0

3109

angle 0 NPD+ C5B N5B 126.562 70.3824 -28.2283 0

3110

angle 0 NM C5B C5B 126.560 63.6896 -25.5440 0

3111

angle 0 NM C5B N5A 121.703 77.2192 -30.9703 0

3112

angle 0 C5A C5B C5B 108.239 62.3223 -24.9956 0

3113

angle 1 C5A C5B C5B 124.584 59.5156 -23.8700 0

3114

angle 0 C5A C5B N5B 111.621 74.7004 -29.9601 0

3115

angle 0 C5A C5B C5 105.176 84.3438 -33.8278 0

3116

angle 0 C5A C5B N5+ 110.895 83.7681 -33.5969 0

3117

angle 0 C5A C5B N5OX 101.902 100.3921 -40.2643 0

3118

angle 0 C5B C5B C5B 115.037 69.5908 -27.9108 0

3119

angle 0 C5B C5B N5A 113.570 65.9206 -26.4388 0

3120

angle 1 C5B C5B N5B 118.067 72.1816 -28.9499 0

3121

angle 0 C5B C5B C5 103.479 85.9270 -34.4628 0

3122

angle 0 C5B C5B N5OX 108.553 87.0785 -34.9246 0

3123

angle 0 N5A C5B N5B 115.369 75.9238 -30.4508 0

3124

angle 0 N5A C5B N5+ 116.240 84.0559 -33.7123 0

3125

angle 0 N5B C5B N5B 129.624 67.0720 -26.9006 0

3126

angle 0 * N5A * 104.500 0.0000 -0.0000 0

3127

angle 0 NPYL N5A C5B 101.550 125.0764 -50.1644 0

3128

angle 0 NPYL N5A N5B 106.360 114.3535 -45.8638 0

3129

angle 0 NPYL N5A N5OX 101.208 125.2203 -50.2222 0

3130

angle 0 Sthi N5A C5B 103.829 102.9109 -41.2745 0

3131

angle 0 Sthi N5A N5B 110.552 98.3051 -39.4273 0

3132

angle 0 Sthi N5A C5 104.213 102.1193 -40.9570 0

3133

angle 0 Oar N5A C5B 103.452 128.6746 -51.6076 0

3134

angle 0 Oar N5A N5+ 104.872 127.6671 -51.2035 0

3135

angle 0 * N5B * 106.900 0.0000 -0.0000 0

3136

angle 0 C5A N5B C5B 103.779 86.7906 -34.8092 0

3137

angle 0 C5A N5B N5B 106.735 101.1837 -40.5818 0

3138

angle 0 C5A N5B C5 105.365 96.3620 -38.6480 0

3139

angle 0 C5A N5B N5+ 106.806 101.3277 -40.6395 0

3140

angle 0 C5B N5B N5A 107.658 122.9893 -49.3274 0

3141

angle 0 N5A N5B N5B 111.306 139.0377 -55.7639 0

3142

angle 0 * N2OX * 119.900 0.0000 -0.0000 0

3143

angle 1 * N2OX * 116.600 0.0000 -0.0000 0

3144

angle 0 C N2OX C= 120.683 70.6703 -28.3438 0

3145

angle 0 C N2OX N=C 115.581 84.7756 -34.0010 0

3146

angle 0 C N2OX OX 119.589 88.7337 -35.5885 0

3147

angle 0 C N2OX N2OX 111.574 90.4609 -36.2812 0

3148

angle 1 Csp2 N2OX OX 126.320 80.4576 -32.2692 0

3149

angle 1 Csp2 N2OX N2OX 113.438 88.5898 -35.5307 0

3150

angle 0 C= N2OX HN 128.000 40.8045 -16.3655 0

3151

angle 0 C= N2OX OX 120.945 92.8357 -37.2337 0

3152

angle 1 C= N2OX Car 113.631 80.7455 -32.3846 0

3153

angle 1 N=C N2OX CE4R 118.899 82.1848 -32.9619 0

3154

angle 0 N=C N2OX OX 125.531 95.3545 -38.2439 0

3155

angle 1 N=C N2OX Car 115.979 85.3513 -34.2319 0

3156

angle 0 HN N2OX OX 120.000 57.9324 -23.2350 0

3157

angle 1 CE4R N2OX OX 114.854 98.5930 -39.5427 0

3158

angle 1 OX N2OX Car 120.019 89.2374 -35.7905 0

3159

angle 0 OX N2OX N2OX 117.327 108.2364 -43.4104 0

3160

angle 1 Car N2OX N2OX 110.017 94.2750 -37.8109 0

3161

angle 0 * N3OX * 108.800 0.0000 -0.0000 0

3162

angle 0 C N3OX C 108.238 83.4082 -33.4526 0

3163

angle 0 C N3OX HN 107.200 55.5575 -22.2825 0

3164

angle 0 C N3OX OX 110.757 68.9431 -27.6510 0

3165

angle 0 HN N3OX HN 104.892 46.7777 -18.7612 0

3166

angle 0 HN N3OX OX 112.977 47.4254 -19.0209 0

3167

angle 0 * NPOX * 120.300 0.0000 -0.0000 0

3168

angle 0 OX NPOX Car 121.777 80.8175 -32.4135 0

3169

angle 0 OX NPOX NPYD 117.217 106.9410 -42.8909 0

3170

angle 0 Car NPOX Car 116.447 88.0140 -35.2998 0

3171

angle 0 NPYD NPOX NPYD 125.930 80.7455 -32.3846 0

3172

angle 0 HOH OH2 HOH 103.978 47.3534 -18.9921 0

3173

angle 0 * SO2M * 106.600 0.0000 -0.0000 0

3174

angle 0 C SO2M OX 100.180 114.4254 -45.8927 0

3175

angle 0 C SO2M SX 96.166 106.5812 -42.7466 0

3176

angle 0 OX SO2M OX 115.012 119.8229 -48.0574 0

3177

angle 0 OX SO2M SX 115.134 95.4265 -38.2727 0

3178

angle 0 * =SO * 113.000 0.0000 -0.0000 0

3179

angle 0 C= =SO O= 113.010 97.6574 -39.1675 0

3180

angle 0 * -P=C * 94.900 0.0000 -0.0000 0

3181

angle 0 C -P=C C= 96.779 81.8969 -32.8464 0

3182

angle 0 C= -P=C SI 91.970 75.1322 -30.1333 0

3183

angle 0 C= -P=C HP 95.899 52.4630 -21.0414 0

3184

angle 0 * N5M * 107.600 0.0000 -0.0000 0

3185

angle 0 N5M N5M N5M 109.889 103.1988 -41.3900 0

3186

angle 0 N5M N5M C5 103.519 107.4448 -43.0929 0

3187

angle 0 C5 N5M C5 109.421 88.8776 -35.6462 0

3188

angle 0 * CL04 * 109.500 0.0000 -0.0000 0

3189

angle 0 OX CL04 OX 109.472 118.8873 -47.6822 0

3190

angle 0 * C5 * 121.900 0.0000 -0.0000 0

3191

angle 1 * C5 * 126.100 0.0000 -0.0000 0

3192

angle 0 C C5 C5 130.960 53.5425 -21.4743 0

3193

angle 0 C C5 N5+ 121.477 67.5038 -27.0738 0

3194

angle 1 C= C5 C5 125.468 59.5156 -23.8700 0

3195

angle 1 C= C5 N5+ 123.748 66.3524 -26.6120 0

3196

angle 0 HC C5 N5M 123.407 42.0280 -16.8562 0

3197

angle 0 HC C5 C5 128.000 39.2933 -15.7594 0

3198

angle 0 HC C5 N5 122.000 44.4028 -17.8087 0

3199

angle 0 HC C5 N5+ 109.881 39.0054 -15.6439 0

3200

angle 1 N=C C5 C5 129.501 62.1064 -24.9090 0

3201

angle 1 N=C C5 N5+ 125.857 71.3180 -28.6035 0

3202

angle 0 Car C5 N5M 137.282 55.4136 -22.2247 0

3203

angle 0 Car C5 C5 128.249 57.7884 -23.1772 0

3204

angle 0 Car C5 N5+ 128.714 62.1783 -24.9379 0

3205

angle 0 NPYD C5 C5 130.617 60.7390 -24.3606 0

3206

angle 0 NPYD C5 N5+ 123.532 73.6209 -29.5272 0

3207

angle 0 NPYL C5 C5B 138.714 52.8228 -21.1857 0

3208

angle 0 NPYL C5 C5 109.426 86.5027 -34.6937 0

3209

angle 0 NC=C C5 N5M 130.150 66.9281 -26.8429 0

3210

angle 0 NC=C C5 C5 135.746 55.9893 -22.4557 0

3211

angle 0 NC=C C5 N5+ 121.251 76.1397 -30.5374 0

3212

angle 0 Sthi C5 C5A 141.902 48.7208 -19.5405 0

3213

angle 0 Sthi C5 C5B 142.589 47.7132 -19.1364 0

3214

angle 0 Sthi C5 N5B 134.701 58.7240 -23.5525 0

3215

angle 0 Sthi C5 C5 111.702 78.3706 -31.4321 0

3216

angle 0 NO3 C5 N5M 114.467 86.2869 -34.6071 0

3217

angle 0 NO3 C5 C5 125.050 65.8486 -26.4099 0

3218

angle 0 NO3 C5 N5+ 112.926 87.5103 -35.0978 0

3219

angle 0 Oar C5 C5B 128.471 69.3030 -27.7954 0

3220

angle 0 Oar C5 N5A 128.375 78.9464 -31.6630 0

3221

angle 0 Oar C5 C5 105.916 103.8465 -41.6498 0

3222

angle 0 C5A C5 C5B 117.779 67.7917 -27.1892 0

3223

angle 0 C5B C5 N5A 131.530 60.0913 -24.1009 0

3224

angle 0 C5B C5 C5 111.834 74.7004 -29.9601 0

3225

angle 0 N5B C5 C5 118.376 74.1247 -29.7292 0

3226

angle 0 N5M C5 N5M 113.179 89.5973 -35.9348 0

3227

angle 0 N5M C5 C5 111.900 83.4082 -33.4526 0

3228

angle 0 C5 C5 C5 99.459 96.1461 -38.5614 0

3229

angle 0 C5 C5 N5+ 105.130 93.6993 -37.5800 0

3230

angle 0 N5 C5 N5+ 114.792 87.5822 -35.1266 0

3231

angle 0 * N5 * 103.400 0.0000 -0.0000 0

3232

angle 0 C5 N5 N5+ 102.043 112.9142 -45.2865 0

3233

angle 0 N5 N5 N5+ 104.857 116.9442 -46.9029 0

3234

angle 0 * CIM+ * 121.900 0.0000 -0.0000 0

3235

angle 1 * CIM+ * 128.200 0.0000 -0.0000 0

3236

angle 0 C CIM+ N5+ 127.147 62.1783 -24.9379 0

3237

angle 1 C= CIM+ N5+ 128.181 63.7616 -25.5729 0

3238

angle 0 HC CIM+ N5+ 125.682 46.8497 -18.7900 0

3239

angle 0 SO2 CIM+ N5+ 120.869 74.2686 -29.7869 0

3240

angle 0 CO2M CIM+ N5+ 125.057 65.4168 -26.2367 0

3241

angle 0 Sthi CIM+ NCN+ 127.755 66.0645 -26.4965 0

3242

angle 0 Sthi CIM+ N5+ 112.411 85.2074 -34.1742 0

3243

angle 0 NCN+ CIM+ Oar 120.263 90.2450 -36.1946 0

3244

angle 0 NCN+ CIM+ N5+ 127.612 71.3180 -28.6035 0

3245

angle 0 NGD+ CIM+ N5+ 126.038 72.1816 -28.9499 0

3246

angle 0 Oar CIM+ N5+ 112.030 103.5586 -41.5343 0

3247

angle 0 N5+ CIM+ N5+ 108.609 86.7186 -34.7803 0

3248

angle 0 * N5+ * 119.500 0.0000 -0.0000 0

3249

angle 0 C N5+ C5A 120.129 71.6778 -28.7479 0

3250

angle 0 C N5+ C5B 119.970 70.3824 -28.2283 0

3251

angle 0 C N5+ C5 126.535 63.2578 -25.3708 0

3252

angle 0 C N5+ N5 116.113 82.3287 -33.0196 0

3253

angle 0 C N5+ CIM+ 126.324 64.4093 -25.8327 0

3254

angle 1 Csp2 N5+ C5 125.080 66.7122 -26.7563 0

3255

angle 1 Csp2 N5+ CIM+ 128.399 64.4093 -25.8327 0

3256

angle 1 N=C N5+ C5 124.270 73.0452 -29.2963 0

3257

angle 1 N=C N5+ CIM+ 120.028 79.5940 -31.9228 0

3258

angle 0 HN+ N5+ C5B 130.295 37.5661 -15.0666 0

3259

angle 0 HN+ N5+ N5B 128.738 41.9560 -16.8273 0

3260

angle 0 HN+ N5+ C5 124.658 41.5962 -16.6830 0

3261

angle 0 HN+ N5+ CIM+ 124.787 41.3803 -16.5964 0

3262

angle 0 Car N5+ C5B 122.408 66.8561 -26.8140 0

3263

angle 1 Car N5+ C5B 119.722 70.7423 -28.3726 0

3264

angle 0 Car N5+ N5A 114.158 85.2074 -34.1742 0

3265

angle 1 Car N5+ N5A 110.477 92.1880 -36.9739 0

3266

angle 1 Car N5+ C5 126.208 63.6177 -25.5152 0

3267

angle 1 Car N5+ CIM+ 123.333 67.6477 -27.1315 0

3268

angle 0 C5A N5+ C5B 114.945 80.2417 -32.1826 0

3269

angle 0 C5B N5+ N5A 122.099 77.3631 -31.0281 0

3270

angle 0 C5B N5+ CIM+ 113.176 82.2568 -32.9908 0

3271

angle 0 N5B N5+ CIM+ 122.250 76.7874 -30.7972 0

3272

angle 0 C5 N5+ CIM+ 110.556 68.8712 -27.6222 0

3273

angle 0 N5 N5+ CIM+ 107.936 99.2407 -39.8025 0

3274

angle 0 OX N5OX Oar 114.660 119.8948 -48.0863 0

3275

angle 0 OX N5OX C5B 131.706 77.3631 -31.0281 0

3276

angle 0 OX N5OX N5A 129.293 89.0935 -35.7328 0

3277

angle 0 Oar N5OX C5B 105.660 112.4824 -45.1134 0

3278

angle 0 C5B N5OX N5A 112.955 92.1880 -36.9739 0

3279

3280

3281

* MMFFSTBN.PAR:: This file supplies parameters for stretch-bend interactions.

3282

3283

3284

3285

3286

* MMFF STRETCH-BEND PARAMETERS- Rev: 23-FEB-93 Source: MMFF94

3287

* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's

3288

* X94 - EXTD MMFF94 parameter, also from fits to HF/6-31G* 2nd D's

3289

3290

code types I,J,K kbaIJK kbaKJI

3291

==============================================================================

3292

torsion 0 * C C * 0.000 -0.000 0.150 0.000 0.000

3293

torsion 5 * C C * 0.100 0.400 0.750 0.000 0.000

3294

torsion 0 C C C C 0.051 -0.341 0.166 0.000 0.000

3295

torsion 5 C C C C 0.072 0.274 0.563 0.000 0.000

3296

torsion 0 C C C Csp2 -0.147 -0.219 0.292 0.000 0.000

3297

torsion 0 C C C C= 0.033 0.078 0.071 0.000 0.000

3298

torsion 0 C C C HC 0.320 0.315 0.132 0.000 0.000

3299

torsion 0 C C C O -0.344 -0.878 0.238 0.000 0.000

3300

torsion 5 C C C O 0.000 -0.000 0.027 0.000 0.000

3301

torsion 0 C C C N -0.710 0.046 0.550 0.000 0.000

3302

torsion 5 C C C N 0.000 0.079 0.162 0.000 0.000

3303

torsion 0 C C C F 0.296 -0.331 0.560 0.000 0.000

3304

torsion 0 C C C CL -0.339 -0.208 0.312 0.000 0.000

3305

torsion 0 C C C S -0.357 -0.349 0.000 0.000 0.000

3306

torsion 0 C C C N+ -0.324 -0.275 0.295 0.000 0.000

3307

torsion 0 Csp2 C C HC 0.161 0.205 0.072 0.000 0.000

3308

torsion 0 C= C C C= 0.222 -0.000 -0.570 0.000 0.000

3309

torsion 0 C= C C HC -0.128 -0.029 0.000 0.000 0.000

3310

torsion 0 C= C C O -0.340 0.015 0.000 0.000 0.000

3311

torsion 0 HC C C HC 0.142 0.693 0.157 0.000 0.000

3312

torsion 0 HC C C O -0.327 -0.536 0.140 0.000 0.000

3313

torsion 0 HC C C N -0.372 0.618 0.169 0.000 0.000

3314

torsion 0 HC C C NC=O 0.000 -0.000 0.213 0.000 0.000

3315

torsion 0 HC C C F 0.000 -0.258 0.145 0.000 0.000

3316

torsion 0 HC C C CL 0.339 0.301 0.199 0.000 0.000

3317

torsion 0 HC C C S 0.571 0.322 0.183 0.000 0.000

3318

torsion 0 HC C C PTET 0.000 -0.000 0.147 0.000 0.000

3319

torsion 0 HC C C N+ 0.346 0.265 0.139 0.000 0.000

3320

torsion 0 HC C C Car 0.000 -0.000 0.195 0.000 0.000

3321

torsion 0 HC C C NPYL 0.000 -0.000 0.139 0.000 0.000

3322

torsion 0 HC C C CO2M 0.000 -0.000 -0.070 0.000 0.000

3323

torsion 0 HC C C NGD+ 0.000 -0.000 0.162 0.000 0.000

3324

torsion 0 HC C C N3OX 0.000 -0.000 0.068 0.000 0.000

3325

torsion 0 O C C O 0.204 -0.699 0.480 0.000 0.000

3326

torsion 5 O C C O 0.157 0.517 0.816 0.000 0.000

3327

torsion 0 N C C N 0.527 -0.417 0.000 0.000 0.000

3328

torsion 0 F C C F -0.194 0.272 0.703 0.000 0.000

3329

torsion 0 CL C C CL 0.000 -0.000 0.447 0.000 0.000

3330

torsion 0 S C C S -0.088 -0.000 0.025 0.000 0.000

3331

torsion 0 * C Csp2 * 0.000 -0.000 0.000 0.000 0.000

3332

torsion 2 * C Csp2 * 0.000 -0.000 0.000 0.000 0.000

3333

torsion 5 * C Csp2 * 0.000 -0.000 0.000 0.000 0.000

3334

torsion 0 * C Csp2 Csp2 0.000 -0.000 -0.325 0.000 0.000

3335

torsion 5 * C Csp2 Csp2 0.000 -0.000 -0.325 0.000 0.000

3336

torsion 0 C C Csp2 C 0.209 -0.148 0.141 0.000 0.000

3337

torsion 0 C C Csp2 Csp2 -0.247 -0.137 -0.315 0.000 0.000

3338

torsion 0 C C Csp2 HC 0.037 -0.000 0.179 0.000 0.000

3339

torsion 0 Csp2 C Csp2 Csp2 -0.146 -0.058 -0.254 0.000 0.000

3340

torsion 0 Csp2 C Csp2 HC 0.150 -0.052 0.254 0.000 0.000

3341

torsion 0 C= C Csp2 C 0.282 0.277 0.117 0.000 0.000

3342

torsion 0 C= C Csp2 Csp2 -0.288 0.241 -0.213 0.000 0.000

3343

torsion 0 C= C Csp2 HC 0.041 -0.000 0.061 0.000 0.000

3344

torsion 0 HC C Csp2 C 0.000 0.092 0.110 0.000 0.000

3345

torsion 0 HC C Csp2 Csp2 0.251 0.205 -0.268 0.000 0.000

3346

torsion 2 HC C Csp2 Csp2 0.000 -0.000 0.028 0.000 0.000

3347

torsion 2 HC C Csp2 C= 0.000 -0.000 -0.054 0.000 0.000

3348

torsion 0 HC C Csp2 HC -0.262 0.114 0.104 0.000 0.000

3349

torsion 2 HC C Csp2 Car 0.000 -0.000 0.000 0.000 0.000

3350

torsion 0 O C Csp2 C -0.234 -0.000 0.245 0.000 0.000

3351

torsion 0 O C Csp2 Csp2 0.212 -0.084 -0.438 0.000 0.000

3352

torsion 0 O C Csp2 HC 0.000 -0.068 0.198 0.000 0.000

3353

torsion 0 N C Csp2 C -0.252 -0.185 0.279 0.000 0.000

3354

torsion 0 N C Csp2 Csp2 0.271 -0.270 -0.504 0.000 0.000

3355

torsion 0 N C Csp2 HC 0.000 -0.102 0.232 0.000 0.000

3356

torsion 0 * C C= * 0.000 -0.200 0.150 0.000 0.000

3357

torsion 2 * C C= * 0.000 -0.250 0.175 0.000 0.000

3358

torsion 5 * C C= * 0.000 -0.000 0.000 0.000 0.000

3359

torsion 0 * C C= C 0.000 -0.000 0.275 0.000 0.000

3360

torsion 0 * C C= HC 0.000 -0.100 0.350 0.000 0.000

3361

torsion 0 * C C= O= 0.000 -0.200 0.200 0.000 0.000

3362

torsion 0 C C C= C 0.051 -0.088 0.273 0.000 0.000

3363

torsion 0 C C C= HC -0.036 -0.158 0.337 0.000 0.000

3364

torsion 0 C C C= O -0.059 0.167 0.101 0.000 0.000

3365

torsion 0 C C C= O= 0.412 -0.070 0.163 0.000 0.000

3366

torsion 0 C C C= NC=O -0.464 -0.556 0.694 0.000 0.000

3367

torsion 0 Csp2 C C= HC 0.332 0.084 0.213 0.000 0.000

3368

torsion 0 Csp2 C C= O= -0.379 -0.056 0.281 0.000 0.000

3369

torsion 0 HC C C= C -0.036 -0.043 0.266 0.000 0.000

3370

torsion 2 HC C C= Csp2 0.000 -0.000 0.058 0.000 0.000

3371

torsion 2 HC C C= C= 0.000 -0.000 0.223 0.000 0.000

3372

torsion 0 HC C C= HC -0.411 -0.251 0.504 0.000 0.000

3373

torsion 0 HC C C= O 0.000 0.312 0.165 0.000 0.000

3374

torsion 0 HC C C= O= 0.330 0.704 0.154 0.000 0.000

3375

torsion 0 HC C C= NC=O -0.206 -0.346 0.043 0.000 0.000

3376

torsion 2 HC C C= Car 0.000 -0.000 0.028 0.000 0.000

3377

torsion 0 HC C C= NC#N 0.000 -0.513 0.180 0.000 0.000

3378

torsion 0 HC C C= O=+ 0.000 -0.771 0.175 0.000 0.000

3379

torsion 0 HC C C= =N= 0.000 -0.251 0.000 0.000 0.000

3380

torsion 0 HC C C= =SO 0.000 -0.257 -0.172 0.000 0.000

3381

torsion 0 HC C C= -P=C 0.000 -0.256 -0.093 0.000 0.000

3382

torsion 0 O C C= O 0.224 -0.326 0.159 0.000 0.000

3383

torsion 0 O C C= O= -0.198 -0.365 -0.070 0.000 0.000

3384

torsion 0 NC=O C C= O= 0.169 -1.386 1.073 0.000 0.000

3385

torsion 0 NC=O C C= NC=O 0.274 -0.000 0.897 0.000 0.000

3386

torsion 0 * C Csp * 0.000 -0.000 0.000 0.000 0.000

3387

torsion 0 * C O * 0.000 -0.000 0.100 0.000 0.000

3388

torsion 5 * C O * 0.000 0.100 0.200 0.000 0.000

3389

torsion 0 C C O C -0.341 -0.378 0.378 0.000 0.000

3390

torsion 5 C C O C 0.000 -0.121 -0.298 0.000 0.000

3391

torsion 0 C C O C= -0.274 -0.000 0.160 0.000 0.000

3392

torsion 0 C C O HO 0.000 -0.135 0.118 0.000 0.000

3393

torsion 0 Csp2 C O HO 0.051 -0.230 -0.064 0.000 0.000

3394

torsion 0 C= C O HO -0.826 0.830 0.141 0.000 0.000

3395

torsion 0 HC C O C 0.285 -0.160 0.285 0.000 0.000

3396

torsion 0 HC C O Csp2 0.000 -0.000 0.153 0.000 0.000

3397

torsion 0 HC C O C= 0.286 -0.000 -0.152 0.000 0.000

3398

torsion 0 HC C O HO 0.298 0.138 0.173 0.000 0.000

3399

torsion 0 HC C O PTET 0.000 -0.000 0.030 0.000 0.000

3400

torsion 0 HC C O Car 0.000 -0.000 0.053 0.000 0.000

3401

torsion 0 HC C O NO3 0.000 -0.000 -0.087 0.000 0.000

3402

torsion 0 O C O C 0.115 0.355 0.361 0.000 0.000

3403

torsion 5 O C O C 0.000 -0.000 0.020 0.000 0.000

3404

torsion 0 O C O HO 0.744 1.700 -0.160 0.000 0.000

3405

torsion 0 Car C O HO 0.356 -0.660 -0.254 0.000 0.000

3406

torsion 0 * C N * 0.000 0.150 0.250 0.000 0.000

3407

torsion 5 * C N * 0.000 -0.000 0.148 0.000 0.000

3408

torsion 0 C C N C -0.220 -0.393 0.136 0.000 0.000

3409

torsion 5 C C N C 0.058 0.195 0.329 0.000 0.000

3410

torsion 0 C C N O -0.304 -0.170 0.748 0.000 0.000

3411

torsion 0 C C N HN -0.214 -0.162 0.140 0.000 0.000

3412

torsion 0 Csp2 C N HN 0.297 0.204 0.077 0.000 0.000

3413

torsion 0 HC C N C 0.197 0.193 0.281 0.000 0.000

3414

torsion 0 HC C N O 0.299 0.079 0.200 0.000 0.000

3415

torsion 0 HC C N HN -0.076 0.220 0.178 0.000 0.000

3416

torsion 0 * C N=C * 0.000 -0.000 0.000 0.000 0.000

3417

torsion 5 * C N=C * 0.000 -0.000 0.000 0.000 0.000

3418

torsion 0 HC C N=C C= 0.102 0.168 -0.176 0.000 0.000

3419

torsion 0 HC C N=C =N= 0.000 -0.000 0.049 0.000 0.000

3420

torsion 0 * C NC=O * 0.000 -0.000 0.150 0.000 0.000

3421

torsion 5 * C NC=O * 0.000 -0.000 0.000 0.000 0.000

3422

torsion 0 * C NC=O C= 0.000 -0.000 0.500 0.000 0.000

3423

torsion 0 C C NC=O C= -0.513 -0.347 0.474 0.000 0.000

3424

torsion 0 C C NC=O O 0.080 0.276 0.099 0.000 0.000

3425

torsion 0 C C NC=O HN2 0.276 0.190 0.163 0.000 0.000

3426

torsion 0 C= C NC=O C= 1.550 1.264 0.747 0.000 0.000

3427

torsion 0 C= C NC=O HN2 0.040 -0.140 0.201 0.000 0.000

3428

torsion 0 HC C NC=O C 0.000 -0.000 0.390 0.000 0.000

3429

torsion 0 HC C NC=O C= -1.050 -0.681 0.011 0.000 0.000

3430

torsion 0 HC C NC=O O -0.081 -0.416 0.276 0.000 0.000

3431

torsion 0 HC C NC=O HN2 -0.308 -0.000 0.137 0.000 0.000

3432

torsion 0 * C S * 0.000 -0.000 0.200 0.000 0.000

3433

torsion 5 * C S * 0.000 -0.000 0.168 0.000 0.000

3434

torsion 0 C C S C -0.523 -0.085 0.199 0.000 0.000

3435

torsion 0 C C S S -0.719 -0.132 0.251 0.000 0.000

3436

torsion 0 C C S HP -0.188 0.067 0.144 0.000 0.000

3437

torsion 0 HC C S C 0.572 0.116 0.224 0.000 0.000

3438

torsion 0 HC C S S 0.777 0.162 0.228 0.000 0.000

3439

torsion 0 HC C S Car 0.000 -0.000 0.230 0.000 0.000

3440

torsion 0 HC C S HP 0.115 -0.102 0.220 0.000 0.000

3441

torsion 0 * C >SN * 0.000 -0.000 0.175 0.000 0.000

3442

torsion 5 * C >SN * 0.000 -0.000 0.000 0.000 0.000

3443

torsion 0 HC C >SN C 0.000 -0.000 0.268 0.000 0.000

3444

torsion 0 HC C >SN O= 0.000 -0.000 0.106 0.000 0.000

3445

torsion 0 * C SO2 * 0.000 -0.000 0.050 0.000 0.000

3446

torsion 5 * C SO2 * 0.000 -0.000 0.056 0.000 0.000

3447

torsion 0 HC C SO2 C 0.000 -0.000 0.000 0.000 0.000

3448

torsion 0 HC C SO2 O 0.000 -0.000 0.050 0.000 0.000

3449

torsion 0 HC C SO2 OX 0.000 -0.292 0.194 0.000 0.000

3450

torsion 0 HC C SO2 NC#N 0.000 0.206 0.060 0.000 0.000

3451

torsion 0 HC C SO2 NSO 0.000 -0.000 0.098 0.000 0.000

3452

torsion 0 HC C SO2 NM 0.000 -0.000 -0.044 0.000 0.000

3453

torsion 0 * C SI * 0.000 -0.000 0.075 0.000 0.000

3454

torsion 5 * C SI * 0.000 -0.000 0.089 0.000 0.000

3455

torsion 0 HC C SI HC 0.000 -0.000 0.098 0.000 0.000

3456

torsion 0 HC C SI O 0.000 -0.000 0.088 0.000 0.000

3457

torsion 0 HC C SI CL 0.000 -0.000 0.076 0.000 0.000

3458

torsion 0 * C CR4R * 0.000 -0.000 0.175 0.000 0.000

3459

torsion 5 * C CR4R * 0.000 -0.000 0.175 0.000 0.000

3460

torsion 0 HC C CR4R HC 0.000 -0.000 0.172 0.000 0.000

3461

torsion 0 HC C CR4R CR4R 0.000 -0.000 0.180 0.000 0.000

3462

torsion 0 * C CR3R * 0.000 -0.000 0.118 0.000 0.000

3463

torsion 5 * C CR3R * 0.000 -0.000 0.118 0.000 0.000

3464

torsion 0 * C PTET * 0.000 -0.000 0.150 0.000 0.000

3465

torsion 5 * C PTET * 0.000 -0.000 0.126 0.000 0.000

3466

torsion 0 C C PTET C 0.000 0.103 0.116 0.000 0.000

3467

torsion 0 C C PTET OX 0.000 -0.144 0.109 0.000 0.000

3468

torsion 0 HC C PTET C 0.000 -0.076 0.117 0.000 0.000

3469

torsion 0 HC C PTET O 0.000 -0.000 0.247 0.000 0.000

3470

torsion 0 HC C PTET OX 0.000 0.065 0.107 0.000 0.000

3471

torsion 0 HC C PTET NC#N 0.000 -0.000 0.233 0.000 0.000

3472

torsion 0 HC C PTET SX 0.000 -0.000 0.121 0.000 0.000

3473

torsion 0 * C P * 0.000 -0.000 0.225 0.000 0.000

3474

torsion 5 * C P * 0.000 -0.000 0.188 0.000 0.000

3475

torsion 0 HC C P CL 0.000 -0.000 0.220 0.000 0.000

3476

torsion 0 HC C P HP 0.000 -0.000 0.236 0.000 0.000

3477

torsion 0 * C N+ * 0.000 -0.000 0.125 0.000 0.000

3478

torsion 5 * C N+ * 0.000 -0.000 0.099 0.000 0.000

3479

torsion 0 C C N+ HN+ 0.000 -0.000 0.093 0.000 0.000

3480

torsion 0 HC C N+ C 0.000 -0.000 0.123 0.000 0.000

3481

torsion 0 HC C N+ HN+ 0.000 -0.000 0.130 0.000 0.000

3482

torsion 0 * C Car * 0.000 -0.000 0.100 0.000 0.000

3483

torsion 5 * C Car * 0.000 -0.000 0.000 0.000 0.000

3484

torsion 0 C C Car Car 0.000 -0.225 0.000 0.000 0.000

3485

torsion 0 HC C Car Car 0.000 0.210 0.196 0.000 0.000

3486

torsion 0 O C Car Car 0.000 -0.000 0.075 0.000 0.000

3487

torsion 0 * C NPYL * 0.000 -0.000 0.000 0.000 0.000

3488

torsion 5 * C NPYL * 0.000 -0.000 0.000 0.000 0.000

3489

torsion 0 C C NPYL C5A 0.000 0.040 -0.028 0.000 0.000

3490

torsion 0 HC C NPYL C5A 0.000 -0.000 -0.057 0.000 0.000

3491

torsion 0 * C NC=C * 0.000 -0.000 0.125 0.000 0.000

3492

torsion 5 * C NC=C * 0.000 -0.000 0.148 0.000 0.000

3493

torsion 0 HC C NC=C HN2 0.000 0.049 0.102 0.000 0.000

3494

torsion 0 HC C NC=C Car 0.000 -0.000 0.165 0.000 0.000

3495

torsion 0 * C CO2M * 0.000 -0.300 0.000 0.000 0.000

3496

torsion 0 C C CO2M OX 0.000 -0.631 0.000 0.000 0.000

3497

torsion 0 HC C CO2M OX 0.000 -0.000 -0.053 0.000 0.000

3498

torsion 0 HC C CO2M SX 0.000 -0.316 0.000 0.000 0.000

3499

torsion 0 * C NC#N * 0.000 -0.000 0.075 0.000 0.000

3500

torsion 5 * C NC#N * 0.000 -0.000 0.148 0.000 0.000

3501

torsion 0 HC C NC#N SO2 0.178 0.459 0.000 0.000 0.000

3502

torsion 0 HC C NC#N PTET 0.000 -0.000 0.030 0.000 0.000

3503

torsion 0 HC C NC#N HN2 -0.124 -0.191 0.172 0.000 0.000

3504

torsion 0 * C NO3 * 0.000 -0.000 0.050 0.000 0.000

3505

torsion 0 HC C NO3 OX 0.000 -0.000 0.062 0.000 0.000

3506

torsion 0 * C N=O * 0.000 -0.000 -0.250 0.000 0.000

3507

torsion 0 HC C N=O O= 0.000 -0.000 -0.270 0.000 0.000

3508

torsion 0 * C N+= * 0.000 -0.000 0.000 0.000 0.000

3509

torsion 2 * C N+= * 0.000 -0.000 0.000 0.000 0.000

3510

torsion 5 * C N+= * 0.000 -0.000 0.000 0.000 0.000

3511

torsion 0 HC C N+= C= 0.000 -0.000 -0.158 0.000 0.000

3512

torsion 0 HC C N+= HN+ 0.000 -0.000 0.158 0.000 0.000

3513

torsion 0 * C NCN+ * 0.000 -0.000 0.000 0.000 0.000

3514

torsion 5 * C NCN+ * 0.000 -0.000 0.000 0.000 0.000

3515

torsion 0 HC C NCN+ HN+ 0.000 0.029 0.042 0.000 0.000

3516

torsion 0 HC C NCN+ CNN+ 0.000 0.029 -0.046 0.000 0.000

3517

torsion 0 * C NGD+ * 0.000 -0.000 -0.150 0.000 0.000

3518

torsion 0 C C NGD+ HN+ 0.438 -0.334 -0.007 0.000 0.000

3519

torsion 0 C C NGD+ CNN+ -0.435 -0.388 -0.203 0.000 0.000

3520

torsion 0 HC C NGD+ HN+ -0.479 0.315 -0.186 0.000 0.000

3521

torsion 0 HC C NGD+ CNN+ 0.476 0.357 -0.241 0.000 0.000

3522

torsion 0 * C CNN+ * 0.000 -0.000 0.000 0.000 0.000

3523

torsion 5 * C CNN+ * 0.000 -0.000 0.000 0.000 0.000

3524

torsion 0 * C NPD+ * 0.000 -0.000 0.000 0.000 0.000

3525

torsion 0 * C NM * 0.000 -0.000 0.125 0.000 0.000

3526

torsion 0 HC C NM SO2 0.000 -0.000 0.135 0.000 0.000

3527

torsion 0 * C C5A * 0.000 -0.000 0.000 0.000 0.000

3528

torsion 5 * C C5A * 0.000 -0.000 0.000 0.000 0.000

3529

torsion 0 * C C5B * 0.000 -0.000 0.000 0.000 0.000

3530

torsion 5 * C C5B * 0.000 -0.000 0.000 0.000 0.000

3531

torsion 0 * C N2OX * 0.000 -0.000 0.000 0.000 0.000

3532

torsion 5 * C N2OX * 0.000 -0.000 0.000 0.000 0.000

3533

torsion 0 * C N3OX * 0.000 -0.000 0.200 0.000 0.000

3534

torsion 0 C C N3OX C -0.059 -0.045 0.376 0.000 0.000

3535

torsion 0 C C N3OX HN 0.186 -0.076 0.318 0.000 0.000

3536

torsion 0 C C N3OX OX -0.045 0.085 0.037 0.000 0.000

3537

torsion 0 HC C N3OX C 0.067 0.056 0.165 0.000 0.000

3538

torsion 0 HC C N3OX HN -0.180 0.101 0.280 0.000 0.000

3539

torsion 0 HC C N3OX OX 0.036 -0.109 0.046 0.000 0.000

3540

torsion 0 * C SO2M * 0.000 -0.000 0.250 0.000 0.000

3541

torsion 0 HC C SO2M OX 0.000 -0.000 0.255 0.000 0.000

3542

torsion 0 HC C SO2M SX 0.000 -0.000 0.222 0.000 0.000

3543

torsion 0 * C -P=C * 0.000 -0.000 0.000 0.000 0.000

3544

torsion 0 * C C5 * 0.000 -0.000 0.000 0.000 0.000

3545

torsion 0 * C CIM+ * 0.000 -0.000 0.000 0.000 0.000

3546

torsion 0 * C N5+ * 0.000 -0.000 0.000 0.000 0.000

3547

torsion 0 * Csp2 Csp2 * 0.000 -6.000 0.000 0.000 0.000

3548

torsion 1 * Csp2 Csp2 * 0.000 -0.900 0.000 0.000 0.000

3549

torsion 5 * Csp2 Csp2 * 0.000 -6.000 0.000 0.000 0.000

3550

torsion 0 C Csp2 Csp2 C -0.202 -6.000 0.000 0.000 0.000

3551

torsion 0 C Csp2 Csp2 Csp2 0.000 -6.000 0.000 0.000 0.000

3552

torsion 1 C Csp2 Csp2 Csp2 -0.209 -1.044 -0.155 0.000 0.000

3553

torsion 0 C Csp2 Csp2 HC 0.000 -6.000 0.000 0.000 0.000

3554

torsion 1 C Csp2 Csp2 HC 0.206 -1.060 0.135 0.000 0.000

3555

torsion 1 Csp2 Csp2 Csp2 Csp2 0.047 -0.810 0.439 0.000 0.000

3556

torsion 0 Csp2 Csp2 Csp2 HC 0.000 -6.000 0.000 0.000 0.000

3557

torsion 1 Csp2 Csp2 Csp2 HC 0.159 -0.711 -0.435 0.000 0.000

3558

torsion 0 C= Csp2 Csp2 HC 0.000 -6.000 0.000 0.000 0.000

3559

torsion 0 HC Csp2 Csp2 HC 0.000 -6.000 0.000 0.000 0.000

3560

torsion 1 HC Csp2 Csp2 HC -0.203 -0.883 0.000 0.000 0.000

3561

torsion 0 HC Csp2 Csp2 O 0.000 -6.000 0.000 0.000 0.000

3562

torsion 0 HC Csp2 Csp2 Car 0.000 -6.000 0.000 0.000 0.000

3563

torsion 0 HC Csp2 Csp2 NC=C 0.000 -6.000 0.000 0.000 0.000

3564

torsion 0 HC Csp2 Csp2 CO2M 0.000 -6.000 0.000 0.000 0.000

3565

torsion 0 HC Csp2 Csp2 NO3 0.000 -6.000 0.000 0.000 0.000

3566

torsion 0 HC Csp2 Csp2 NM 0.000 -6.000 0.000 0.000 0.000

3567

torsion 1 * Csp2 C= * 0.000 -1.250 0.000 0.000 0.000

3568

torsion 1 C Csp2 C= C 0.068 -0.899 0.315 0.000 0.000

3569

torsion 1 C Csp2 C= HC 0.248 -1.202 0.178 0.000 0.000

3570

torsion 1 C Csp2 C= O -0.105 -0.963 -0.066 0.000 0.000

3571

torsion 1 C Csp2 C= O= -0.201 -1.014 -0.159 0.000 0.000

3572

torsion 1 C Csp2 C= NC=O -0.042 -1.107 -0.305 0.000 0.000

3573

torsion 1 Csp2 Csp2 C= C -0.163 -0.776 -0.243 0.000 0.000

3574

torsion 1 Csp2 Csp2 C= HC -0.147 -1.012 -0.295 0.000 0.000

3575

torsion 1 Csp2 Csp2 C= O -0.071 -0.733 0.000 0.000 0.000

3576

torsion 1 Csp2 Csp2 C= O= 0.181 -0.989 0.000 0.000 0.000

3577

torsion 1 Csp2 Csp2 C= N=C 0.148 -0.757 0.240 0.000 0.000

3578

torsion 1 Csp2 Csp2 C= NC=O 0.048 -0.791 0.190 0.000 0.000

3579

torsion 1 HC Csp2 C= C 0.106 -0.864 -0.021 0.000 0.000

3580

torsion 1 HC Csp2 C= HC -0.104 -0.811 0.112 0.000 0.000

3581

torsion 1 HC Csp2 C= O 0.179 -0.769 0.097 0.000 0.000

3582

torsion 1 HC Csp2 C= O= 0.000 -1.023 0.000 0.000 0.000

3583

torsion 1 HC Csp2 C= N=C -0.145 -0.759 -0.235 0.000 0.000

3584

torsion 1 HC Csp2 C= NC=O 0.000 -0.698 0.114 0.000 0.000

3585

torsion 1 * Csp2 Csp * 0.000 -0.000 0.000 0.000 0.000

3586

torsion 0 * Csp2 O * 0.000 -1.550 0.000 0.000 0.000

3587

torsion 2 * Csp2 O * 0.000 -1.800 0.000 0.000 0.000

3588

torsion 5 * Csp2 O * 0.000 -1.800 0.000 0.000 0.000

3589

torsion 0 Csp2 Csp2 O C -0.977 -1.976 -0.527 0.000 0.000

3590

torsion 0 Csp2 Csp2 O C= -0.856 -1.298 -0.165 0.000 0.000

3591

torsion 0 Csp2 Csp2 O HOCC -0.107 -1.405 -0.228 0.000 0.000

3592

torsion 0 HC Csp2 O C 0.976 -1.968 0.565 0.000 0.000

3593

torsion 0 HC Csp2 O C= 0.860 -1.314 0.180 0.000 0.000

3594

torsion 0 HC Csp2 O HOCC 0.108 -1.404 0.228 0.000 0.000

3595

torsion 1 * Csp2 N=C * 0.000 -0.900 0.000 0.000 0.000

3596

torsion 0 * Csp2 NC=O * 0.000 -3.000 0.000 0.000 0.000

3597

torsion 2 * Csp2 NC=O * 0.000 -3.000 0.000 0.000 0.000

3598

torsion 5 * Csp2 NC=O * 0.000 -3.000 0.000 0.000 0.000

3599

torsion 0 * Csp2 S * 0.000 -0.712 0.000 0.000 0.000

3600

torsion 2 * Csp2 S * 0.000 -0.712 0.000 0.000 0.000

3601

torsion 5 * Csp2 S * 0.000 -0.712 0.000 0.000 0.000

3602

torsion 0 * Csp2 >SN * 0.000 -0.712 0.000 0.000 0.000

3603

torsion 0 * Csp2 SO2 * 0.000 -0.000 0.000 0.000 0.000

3604

torsion 2 * Csp2 SO2 * 0.000 -0.000 0.000 0.000 0.000

3605

torsion 5 * Csp2 SO2 * 0.000 -0.000 0.000 0.000 0.000

3606

torsion 0 * Csp2 SI * 0.000 -0.000 0.000 0.000 0.000

3607

torsion 0 * Csp2 CR4R * 0.000 -0.000 0.000 0.000 0.000

3608

torsion 2 * Csp2 CR4R * 0.000 -0.000 0.000 0.000 0.000

3609

torsion 0 * Csp2 CR3R * 0.000 -0.000 0.000 0.000 0.000

3610

torsion 2 * Csp2 CR3R * 0.000 -0.000 0.000 0.000 0.000

3611

torsion 5 * Csp2 CR3R * 0.000 -0.000 0.000 0.000 0.000

3612

torsion 0 * Csp2 PTET * 0.000 -0.000 0.000 0.000 0.000

3613

torsion 0 * Csp2 CE4R * 0.000 -6.000 0.000 0.000 0.000

3614

torsion 0 * Csp2 N+ * 0.000 -0.000 0.000 0.000 0.000

3615

torsion 2 * Csp2 N+ * 0.000 -0.000 0.000 0.000 0.000

3616

torsion 1 * Csp2 Car * 0.000 -1.000 0.000 0.000 0.000

3617

torsion 1 C Csp2 Car Car 0.000 -1.476 -0.040 0.000 0.000

3618

torsion 1 Csp2 Csp2 Car Car 0.000 -0.771 0.217 0.000 0.000

3619

torsion 1 HC Csp2 Car Car 0.000 -0.654 -0.178 0.000 0.000

3620

torsion 1 * Csp2 NPYL * 0.000 -3.000 0.000 0.000 0.000

3621

torsion 0 * Csp2 NC=C * 0.000 -1.850 0.000 0.000 0.000

3622

torsion 2 * Csp2 NC=C * 0.000 -1.800 0.000 0.000 0.000

3623

torsion 5 * Csp2 NC=C * 0.000 -1.800 0.000 0.000 0.000

3624

torsion 0 Csp2 Csp2 NC=C HN2 0.000 -1.878 -0.265 0.000 0.000

3625

torsion 0 HC Csp2 NC=C HN2 0.036 -1.849 0.145 0.000 0.000

3626

torsion 0 * Csp2 CO2M * 0.000 -0.600 0.000 0.000 0.000

3627

torsion 2 * Csp2 CO2M * 0.000 -0.900 0.000 0.000 0.000

3628

torsion 0 Csp2 Csp2 CO2M OX 0.000 -0.618 0.000 0.000 0.000

3629

torsion 0 HC Csp2 CO2M OX 0.000 -0.616 0.000 0.000 0.000

3630

torsion 0 * Csp2 NC#N * 0.000 -1.800 0.000 0.000 0.000

3631

torsion 2 * Csp2 NC#N * 0.000 -1.800 0.000 0.000 0.000

3632

torsion 0 * Csp2 NO3 * 0.000 -1.100 0.000 0.000 0.000

3633

torsion 2 * Csp2 NO3 * 0.000 -0.900 0.000 0.000 0.000

3634

torsion 0 Csp2 Csp2 NO3 OX 0.000 -1.106 0.000 0.000 0.000

3635

torsion 0 HC Csp2 NO3 OX 0.000 -1.113 0.000 0.000 0.000

3636

torsion 0 * Csp2 N=O * 0.000 -0.900 0.000 0.000 0.000

3637

torsion 2 * Csp2 N=O * 0.000 -0.900 0.000 0.000 0.000

3638

torsion 0 * Csp2 NCN+ * 0.000 -2.400 0.000 0.000 0.000

3639

torsion 0 * Csp2 NGD+ * 0.000 -2.400 0.000 0.000 0.000

3640

torsion 0 * Csp2 NM * 0.000 -4.000 0.000 0.000 0.000

3641

torsion 0 Csp2 Csp2 NM HN 0.847 -3.951 0.266 0.000 0.000

3642

torsion 0 HC Csp2 NM HN -0.848 -3.949 -0.241 0.000 0.000

3643

torsion 1 * Csp2 C5A * 0.000 -0.900 0.000 0.000 0.000

3644

torsion 1 * Csp2 C5B * 0.000 -0.900 0.000 0.000 0.000

3645

torsion 1 * Csp2 N2OX * 0.000 -0.900 0.000 0.000 0.000

3646

torsion 1 * Csp2 N5+ * 0.000 -2.400 0.000 0.000 0.000

3647

torsion 1 * C= C= * 0.000 -0.300 0.000 0.000 0.000

3648

torsion 4 * C= C= * 0.000 -0.900 0.000 0.000 0.000

3649

torsion 1 C C= C= C -0.243 -0.357 0.000 0.000 0.000

3650

torsion 1 C C= C= O -0.041 0.062 0.066 0.000 0.000

3651

torsion 1 C C= C= O= 0.526 -0.663 0.000 0.000 0.000

3652

torsion 1 HC C= C= O 0.000 -0.094 0.218 0.000 0.000

3653

torsion 1 HC C= C= O= 0.000 -0.088 -0.206 0.000 0.000

3654

torsion 1 O C= C= O 0.135 -0.218 0.000 0.000 0.000

3655

torsion 1 O C= C= O= -0.247 -0.397 -0.159 0.000 0.000

3656

torsion 1 O= C= C= O= -0.130 -0.542 0.097 0.000 0.000

3657

torsion 0 * C= O * 0.000 -2.750 0.000 0.000 0.000

3658

torsion 2 * C= O * 0.000 -2.750 0.000 0.000 0.000

3659

torsion 4 * C= O * 0.000 -1.800 0.000 0.000 0.000

3660

torsion 5 * C= O * 0.000 -1.800 0.000 0.000 0.000

3661

torsion 0 C C= O C -0.622 -2.741 0.182 0.000 0.000

3662

torsion 0 C C= O HOCO -0.583 -2.539 -0.273 0.000 0.000

3663

torsion 0 C C= O Car -0.339 -2.927 0.261 0.000 0.000

3664

torsion 2 Csp2 C= O HOCO 0.128 -2.260 0.129 0.000 0.000

3665

torsion 2 C= C= O HOCO 0.832 -2.037 0.047 0.000 0.000

3666

torsion 0 HC C= O C 0.263 -2.816 0.345 0.000 0.000

3667

torsion 0 HC C= O Csp2 0.080 -3.293 0.108 0.000 0.000

3668

torsion 0 HC C= O HOCO -1.143 -2.369 0.234 0.000 0.000

3669

torsion 0 O= C= O * 0.350 -3.250 -0.200 0.000 0.000

3670

torsion 0 O= C= O C 0.341 -3.592 -0.468 0.000 0.000

3671

torsion 0 O= C= O Csp2 -0.084 -3.286 -0.075 0.000 0.000

3672

torsion 0 O= C= O HOCO 0.831 -3.076 -0.029 0.000 0.000

3673

torsion 0 O= C= O Car 0.318 -2.945 -0.223 0.000 0.000

3674

torsion 2 Car C= O HOCO 0.000 -1.946 -0.047 0.000 0.000

3675

torsion 0 * C= N=C * 0.000 -8.000 0.000 0.000 0.000

3676

torsion 1 * C= N=C * 0.000 -0.900 0.000 0.000 0.000

3677

torsion 5 * C= N=C * 0.000 -6.000 0.000 0.000 0.000

3678

torsion 0 Csp2 C= N=C HN=C 0.000 -8.000 0.000 0.000 0.000

3679

torsion 0 HC C= N=C C 0.344 -8.076 0.447 0.000 0.000

3680

torsion 0 HC C= N=C HN=C 0.000 -8.000 0.000 0.000 0.000

3681

torsion 0 NC=C C= N=C C -0.379 -9.108 -0.094 0.000 0.000

3682

torsion 0 NC=C C= N=C HN=C 0.000 -8.000 0.000 0.000 0.000

3683

torsion 0 * C= NC=O * 0.000 -3.000 0.000 0.000 0.000

3684

torsion 2 * C= NC=O * 0.000 -3.000 0.000 0.000 0.000

3685

torsion 4 * C= NC=O * 0.000 -3.000 0.000 0.000 0.000

3686

torsion 5 * C= NC=O * 0.000 -3.000 0.000 0.000 0.000

3687

torsion 0 C C= NC=O C 0.324 -3.079 0.254 0.000 0.000

3688

torsion 0 C C= NC=O O -0.517 -4.396 0.732 0.000 0.000

3689

torsion 0 C C= NC=O HN2 -0.147 -2.902 0.671 0.000 0.000

3690

torsion 2 Csp2 C= NC=O HN2 -0.143 -3.571 0.060 0.000 0.000

3691

torsion 0 HC C= NC=O C -0.091 -3.157 0.876 0.000 0.000

3692

torsion 0 HC C= NC=O C= -0.376 -2.674 0.104 0.000 0.000

3693

torsion 0 HC C= NC=O HN2 -0.194 -2.986 0.230 0.000 0.000

3694

torsion 0 O= C= NC=O C -0.160 -3.147 -0.073 0.000 0.000

3695

torsion 0 O= C= NC=O C= 0.388 0.292 -0.072 0.000 0.000

3696

torsion 0 O= C= NC=O O 0.553 -4.316 -0.226 0.000 0.000

3697

torsion 0 O= C= NC=O HN2 0.718 -2.487 -0.227 0.000 0.000

3698

torsion 0 NC=O C= NC=O HN2 0.000 -1.748 0.645 0.000 0.000

3699

torsion 0 * C= S * 0.000 -0.712 0.000 0.000 0.000

3700

torsion 2 * C= S * 0.000 -0.712 0.000 0.000 0.000

3701

torsion 4 * C= S * 0.000 -0.712 0.000 0.000 0.000

3702

torsion 5 * C= S * 0.000 -0.712 0.000 0.000 0.000

3703

torsion 0 * C= >SN * 0.000 -0.712 0.000 0.000 0.000

3704

torsion 5 * C= >SN * 0.000 -0.712 0.000 0.000 0.000

3705

torsion 0 * C= SO2 * 0.000 -0.000 0.000 0.000 0.000

3706

torsion 2 * C= SO2 * 0.000 -0.000 0.000 0.000 0.000

3707

torsion 0 * C= CR4R * 0.000 -0.000 -0.150 0.000 0.000

3708

torsion 2 * C= CR4R * 0.000 -0.000 0.000 0.000 0.000

3709

torsion 4 * C= CR4R * 0.000 -0.000 -0.150 0.000 0.000

3710

torsion 5 * C= CR4R * 0.000 -0.000 0.000 0.000 0.000

3711

torsion 0 O= C= CR4R * 0.000 -0.200 0.200 0.000 0.000

3712

torsion 0 O= C= CR4R HC 0.000 -0.000 -0.066 0.000 0.000

3713

torsion 0 O= C= CR4R CR4R 0.000 -0.000 0.000 0.000 0.000

3714

torsion 0 CR4R C= CR4R HC 0.000 -0.000 0.043 0.000 0.000

3715

torsion 0 CR4R C= CR4R CR4R 0.000 -0.000 0.000 0.000 0.000

3716

torsion 0 * C= CR3R * 0.000 -0.000 0.000 0.000 0.000

3717

torsion 2 * C= CR3R * 0.000 -0.000 0.000 0.000 0.000

3718

torsion 4 * C= CR3R * 0.000 -0.000 0.000 0.000 0.000

3719

torsion 5 * C= CR3R * 0.000 -0.000 0.000 0.000 0.000

3720

torsion 0 O= C= CR3R * 0.000 -0.200 0.200 0.000 0.000

3721

torsion 0 * C= PTET * 0.000 -0.000 0.000 0.000 0.000

3722

torsion 2 * C= PTET * 0.000 -0.000 0.000 0.000 0.000

3723

torsion 1 * C= CE4R * 0.000 -0.900 0.000 0.000 0.000

3724

torsion 4 * C= CE4R * 0.000 -0.900 0.000 0.000 0.000

3725

torsion 1 * C= Car * 0.000 -1.250 0.000 0.000 0.000

3726

torsion 4 * C= Car * 0.000 -0.900 0.000 0.000 0.000

3727

torsion 1 C C= Car Car 0.000 -1.214 0.000 0.000 0.000

3728

torsion 1 O C= Car Car 0.000 -0.872 0.000 0.000 0.000

3729

torsion 1 O= C= Car Car 0.000 -1.128 0.000 0.000 0.000

3730

torsion 1 NC#N C= Car Car -0.120 -1.692 -0.419 0.000 0.000

3731

torsion 1 * C= NPYL * 0.000 -2.750 0.000 0.000 0.000

3732

torsion 0 * C= NC=C * 0.000 -1.950 0.000 0.000 0.000

3733

torsion 2 * C= NC=C * 0.000 -1.800 0.000 0.000 0.000

3734

torsion 5 * C= NC=C * 0.000 -1.800 0.000 0.000 0.000

3735

torsion 0 HC C= NC=C HN2 -0.739 -2.181 0.451 0.000 0.000

3736

torsion 0 N=C C= NC=C HN2 0.748 -2.184 -0.208 0.000 0.000

3737

torsion 0 NC=C C= NC=C HN2 0.089 -1.575 0.389 0.000 0.000

3738

torsion 0 * C= CO2M * 0.000 -0.900 0.000 0.000 0.000

3739

torsion 2 * C= CO2M * 0.000 -0.900 0.000 0.000 0.000

3740

torsion 0 * C= NC#N * 0.000 -2.250 0.000 0.000 0.000

3741

torsion 2 * C= NC#N * 0.000 -1.800 0.000 0.000 0.000

3742

torsion 4 * C= NC#N * 0.000 -1.800 0.000 0.000 0.000

3743

torsion 5 * C= NC#N * 0.000 -1.800 0.000 0.000 0.000

3744

torsion 0 C C= NC#N SO2 0.856 -1.655 0.117 0.000 0.000

3745

torsion 0 C C= NC#N HN2 -0.207 -2.084 -0.438 0.000 0.000

3746

torsion 0 O= C= NC#N SO2 -0.440 -2.546 -0.065 0.000 0.000

3747

torsion 0 O= C= NC#N HN2 0.268 -2.638 -0.278 0.000 0.000

3748

torsion 2 Car C= NC#N SO2 -0.350 -2.436 0.613 0.000 0.000

3749

torsion 2 Car C= NC#N HN2 -0.043 -2.537 0.439 0.000 0.000

3750

torsion 0 * C= NO3 * 0.000 -0.900 0.000 0.000 0.000

3751

torsion 2 * C= NO3 * 0.000 -0.900 0.000 0.000 0.000

3752

torsion 0 * C= NSO * 0.000 -0.000 0.446 0.000 0.000

3753

torsion 0 * C= O=+ * 0.000 -6.750 0.000 0.000 0.000

3754

torsion 0 C C= O=+ HO=+ 0.000 -6.774 0.000 0.000 0.000

3755

torsion 0 * C= N+= * 0.000 -4.000 0.000 0.000 0.000

3756

torsion 1 * C= N+= * 0.000 -1.250 0.000 0.000 0.000

3757

torsion 5 * C= N+= * 0.000 -6.000 0.000 0.000 0.000

3758

torsion 0 HC C= N+= C 0.000 -4.000 0.000 0.000 0.000

3759

torsion 0 HC C= N+= HN+ 0.000 -4.000 0.000 0.000 0.000

3760

torsion 0 * C= NCN+ * 0.000 -2.400 0.000 0.000 0.000

3761

torsion 2 * C= NCN+ * 0.000 -2.400 0.000 0.000 0.000

3762

torsion 0 * C= NGD+ * 0.000 -2.400 0.000 0.000 0.000

3763

torsion 2 * C= NGD+ * 0.000 -2.400 0.000 0.000 0.000

3764

torsion 1 * C= CNN+ * 0.000 -1.250 0.000 0.000 0.000

3765

torsion 1 * C= NPD+ * 0.000 -2.400 0.000 0.000 0.000

3766

torsion 0 * C= NM * 0.000 -1.800 0.000 0.000 0.000

3767

torsion 2 * C= NM * 0.000 -1.800 0.000 0.000 0.000

3768

torsion 5 * C= NM * 0.000 -1.800 0.000 0.000 0.000

3769

torsion 1 * C= C5A * 0.000 -1.250 0.000 0.000 0.000

3770

torsion 1 * C= C5B * 0.000 -1.250 0.000 0.000 0.000

3771

torsion 0 * C= N2OX * 0.000 -6.000 0.000 0.000 0.000

3772

torsion 0 * C= =SO * 0.000 -9.500 0.000 0.000 0.000

3773

torsion 0 C C= =SO O= 0.000 -9.675 0.000 0.000 0.000

3774

torsion 0 * C= -P=C * 0.000 -9.500 0.000 0.000 0.000

3775

torsion 0 C C= -P=C HP 0.000 -9.376 0.000 0.000 0.000

3776

torsion 1 * C= C5 * 0.000 -1.250 0.000 0.000 0.000

3777

torsion 1 * C= CIM+ * 0.000 -1.250 0.000 0.000 0.000

3778

torsion 0 * O O * 0.000 1.000 0.000 0.000 0.000

3779

torsion 5 * O O * 0.000 1.000 0.000 0.000 0.000

3780

torsion 0 * O N * 0.450 0.550 -0.250 0.000 0.000

3781

torsion 5 * O N * 0.000 -0.000 0.137 0.000 0.000

3782

torsion 0 HO O N C 0.131 0.165 -0.271 0.000 0.000

3783

torsion 0 HO O N HN 0.751 0.926 -0.238 0.000 0.000

3784

torsion 0 * O N=C * 0.000 -1.800 0.000 0.000 0.000

3785

torsion 5 * O N=C * 0.000 -1.800 0.000 0.000 0.000

3786

torsion 0 * O NC=O * 0.600 -0.250 -0.500 0.000 0.000

3787

torsion 0 HO O NC=O C 0.438 -0.090 -0.366 0.000 0.000

3788

torsion 0 HO O NC=O C= 0.265 -0.000 -0.582 0.000 0.000

3789

torsion 0 * O S * 0.000 2.000 0.000 0.000 0.000

3790

torsion 0 * O >SN * 0.000 -0.712 0.000 0.000 0.000

3791

torsion 5 * O >SN * 0.000 -0.712 0.000 0.000 0.000

3792

torsion 0 * O SO2 * 0.000 -0.000 0.050 0.000 0.000

3793

torsion 5 * O SO2 * 0.000 -0.000 0.051 0.000 0.000

3794

torsion 0 HOS O SO2 C -0.260 0.235 -0.134 0.000 0.000

3795

torsion 0 HOS O SO2 O -0.811 -0.102 0.219 0.000 0.000

3796

torsion 0 HOS O SO2 OX 0.808 -0.212 0.096 0.000 0.000

3797

torsion 0 * O SI * 0.000 -0.000 0.075 0.000 0.000

3798

torsion 5 * O SI * 0.000 -0.000 0.083 0.000 0.000

3799

torsion 0 HO O SI C -0.310 0.165 0.151 0.000 0.000

3800

torsion 0 HO O SI HC 0.342 -0.110 0.000 0.000 0.000

3801

torsion 0 * O CR4R * 0.000 -0.000 0.200 0.000 0.000

3802

torsion 4 * O CR4R * 0.000 -0.000 0.108 0.000 0.000

3803

torsion 5 * O CR4R * 0.000 -0.000 0.108 0.000 0.000

3804

torsion 0 CR4R O CR4R HC 0.000 -0.000 -0.040 0.000 0.000

3805

torsion 4 CR4R O CR4R CR4R 0.000 -0.000 0.000 0.000 0.000

3806

torsion 0 * O CR3R * 0.000 -0.000 0.108 0.000 0.000

3807

torsion 0 * O PTET * 0.000 -0.000 0.325 0.000 0.000

3808

torsion 5 * O PTET * 0.000 -0.000 0.116 0.000 0.000

3809

torsion 0 C O PTET C -0.852 0.226 0.278 0.000 0.000

3810

torsion 0 C O PTET O 0.000 -0.000 0.389 0.000 0.000

3811

torsion 0 C O PTET OX 0.603 -0.457 0.306 0.000 0.000

3812

torsion 0 HOCO O PTET O -1.605 3.811 0.532 0.000 0.000

3813

torsion 0 HOCO O PTET OX -2.946 1.666 0.145 0.000 0.000

3814

torsion 0 * O P * 0.000 -0.000 0.173 0.000 0.000

3815

torsion 0 * O CE4R * 0.000 -1.800 0.000 0.000 0.000

3816

torsion 2 * O CE4R * 0.000 -1.800 0.000 0.000 0.000

3817

torsion 0 * O Car * 0.000 -1.600 0.000 0.000 0.000

3818

torsion 5 * O Car * 0.000 -1.800 0.000 0.000 0.000

3819

torsion 0 C O Car Car 0.000 -2.191 0.000 0.000 0.000

3820

torsion 0 C= O Car Car 0.000 -1.288 0.000 0.000 0.000

3821

torsion 0 HOCC O Car Car 0.000 -1.401 0.000 0.000 0.000

3822

torsion 0 * O NPYL * 0.000 -0.000 0.000 0.000 0.000

3823

torsion 0 * O NC=C * 0.000 -0.000 0.137 0.000 0.000

3824

torsion 0 * O CO2M * 0.000 -1.800 0.000 0.000 0.000

3825

torsion 0 * O NC#N * 0.000 -0.000 0.137 0.000 0.000

3826

torsion 0 * O NO3 * 0.000 -3.000 0.000 0.000 0.000

3827

torsion 0 C O NO3 OX 0.000 -3.104 0.000 0.000 0.000

3828

torsion 0 * O N+= * 0.000 -1.800 0.000 0.000 0.000

3829

torsion 0 * O NCN+ * 0.000 -1.800 0.000 0.000 0.000

3830

torsion 0 * O CNN+ * 0.000 -1.800 0.000 0.000 0.000

3831

torsion 0 * O NPD+ * 0.000 -1.800 0.000 0.000 0.000

3832

torsion 0 * O C5A * 0.000 -1.800 0.000 0.000 0.000

3833

torsion 0 * O C5B * 0.000 -1.800 0.000 0.000 0.000

3834

torsion 0 * N N * 0.000 -0.000 0.188 0.000 0.000

3835

torsion 5 * N N * 0.000 -0.000 0.188 0.000 0.000

3836

torsion 0 * N N=C * 0.000 -1.800 0.000 0.000 0.000

3837

torsion 5 * N N=C * 0.000 -1.800 0.000 0.000 0.000

3838

torsion 0 * N NC=O * 0.000 -0.000 0.000 0.000 0.000

3839

torsion 4 * N NC=O * 0.000 -0.000 0.000 0.000 0.000

3840

torsion 0 * N S * 0.000 -0.000 0.212 0.000 0.000

3841

torsion 0 * N >SN * 0.000 -0.712 0.000 0.000 0.000

3842

torsion 4 * N >SN * 0.000 -0.712 0.000 0.000 0.000

3843

torsion 5 * N >SN * 0.000 -0.712 0.000 0.000 0.000

3844

torsion 0 * N SI * 0.000 -0.000 0.113 0.000 0.000

3845

torsion 0 * N CR4R * 0.000 -0.000 0.175 0.000 0.000

3846

torsion 4 * N CR4R * 0.000 -0.000 0.150 0.000 0.000

3847

torsion 5 * N CR4R * 0.000 -0.000 0.148 0.000 0.000

3848

torsion 0 CR4R N CR4R HC 0.000 -0.060 0.236 0.000 0.000

3849

torsion 4 CR4R N CR4R CR4R 0.000 0.049 0.100 0.000 0.000

3850

torsion 0 HN N CR4R HC -0.051 0.162 0.185 0.000 0.000

3851

torsion 0 HN N CR4R CR4R 0.053 -0.127 0.075 0.000 0.000

3852

torsion 0 * N CR3R * 0.000 -0.000 0.148 0.000 0.000

3853

torsion 0 * N PTET * 0.000 -0.000 0.158 0.000 0.000

3854

torsion 5 * N PTET * 0.000 -0.000 0.158 0.000 0.000

3855

torsion 0 * N P * 0.000 -0.000 0.237 0.000 0.000

3856

torsion 5 * N P * 0.000 -0.000 0.237 0.000 0.000

3857

torsion 0 * N N+ * 0.000 -0.000 0.125 0.000 0.000

3858

torsion 0 * N NPYL * 0.000 -0.000 0.000 0.000 0.000

3859

torsion 0 * N NC=C * 0.000 -0.000 0.188 0.000 0.000

3860

torsion 0 * N NC#N * 0.000 -0.000 0.188 0.000 0.000

3861

torsion 0 * N NO3 * 0.000 -1.800 0.000 0.000 0.000

3862

torsion 0 * N N=O * 0.000 -1.800 0.000 0.000 0.000

3863

torsion 0 * N NCN+ * 0.000 -1.800 0.000 0.000 0.000

3864

torsion 0 * N NGD+ * 0.000 -1.800 0.000 0.000 0.000

3865

torsion 0 * N=C N=C * 0.000 -6.000 0.000 0.000 0.000

3866

torsion 1 * N=C N=C * 0.000 -0.900 0.000 0.000 0.000

3867

torsion 5 * N=C N=C * 0.000 -6.000 0.000 0.000 0.000

3868

torsion 0 * N=C NC=O * 0.000 -3.000 0.000 0.000 0.000

3869

torsion 5 * N=C NC=O * 0.000 -3.000 0.000 0.000 0.000

3870

torsion 0 * N=C S * 0.000 -0.712 0.000 0.000 0.000

3871

torsion 0 * N=C SO2 * 0.000 -0.000 0.000 0.000 0.000

3872

torsion 0 * N=C SI * 0.000 -0.000 0.000 0.000 0.000

3873

torsion 0 * N=C CR4R * 0.000 -0.000 0.000 0.000 0.000

3874

torsion 0 * N=C PTET * 0.000 -0.000 0.000 0.000 0.000

3875

torsion 0 * N=C N+ * 0.000 -0.000 0.000 0.000 0.000

3876

torsion 5 * N=C N+ * 0.000 -0.000 0.000 0.000 0.000

3877

torsion 1 * N=C Car * 0.000 -0.900 0.000 0.000 0.000

3878

torsion 1 * N=C NPYL * 0.000 -3.000 0.000 0.000 0.000

3879

torsion 0 * N=C NC=C * 0.000 -1.800 0.000 0.000 0.000

3880

torsion 0 * N=C CO2M * 0.000 -2.400 0.000 0.000 0.000

3881

torsion 0 * N=C NO3 * 0.000 -0.900 0.000 0.000 0.000

3882

torsion 0 * N=C N+= * 0.000 -6.000 0.000 0.000 0.000

3883

torsion 0 * N=C NCN+ * 0.000 -2.400 0.000 0.000 0.000

3884

torsion 0 * N=C NGD+ * 0.000 -2.400 0.000 0.000 0.000

3885

torsion 1 * N=C CNN+ * 0.000 -0.900 0.000 0.000 0.000

3886

torsion 0 * N=C NM * 0.000 -1.800 0.000 0.000 0.000

3887

torsion 1 * N=C C5A * 0.000 -0.900 0.000 0.000 0.000

3888

torsion 1 * N=C C5B * 0.000 -0.900 0.000 0.000 0.000

3889

torsion 0 * N=C N2OX * 0.000 -6.000 0.000 0.000 0.000

3890

torsion 1 * N=C C5 * 0.000 -0.900 0.000 0.000 0.000

3891

torsion 1 * N=C N5+ * 0.000 -2.400 0.000 0.000 0.000

3892

torsion 0 * NC=O NC=O * 0.000 -0.000 0.000 0.000 0.000

3893

torsion 5 * NC=O NC=O * 0.000 -0.000 0.000 0.000 0.000

3894

torsion 0 * NC=O S * 0.000 -0.000 0.000 0.000 0.000

3895

torsion 0 * NC=O >SN * 0.000 -2.372 0.000 0.000 0.000

3896

torsion 0 * NC=O CR4R * 0.000 -0.000 0.000 0.000 0.000

3897

torsion 4 * NC=O CR4R * 0.000 -0.000 0.000 0.000 0.000

3898

torsion 5 * NC=O CR4R * 0.000 -0.000 0.000 0.000 0.000

3899

torsion 0 * NC=O CR3R * 0.000 -0.000 0.000 0.000 0.000

3900

torsion 0 * NC=O PTET * 0.000 -0.000 0.000 0.000 0.000

3901

torsion 0 * NC=O P * 0.000 -0.000 0.000 0.000 0.000

3902

torsion 5 * NC=O P * 0.000 -0.000 0.000 0.000 0.000

3903

torsion 0 * NC=O N+ * 0.000 -0.000 0.000 0.000 0.000

3904

torsion 0 * NC=O Car * 0.000 -3.000 0.000 0.000 0.000

3905

torsion 0 * NC=O NPYL * 0.000 -0.000 0.000 0.000 0.000

3906

torsion 0 * NC=O NC=C * 0.000 -0.000 0.000 0.000 0.000

3907

torsion 5 * NC=O NC=C * 0.000 -0.000 0.000 0.000 0.000

3908

torsion 0 * NC=O CO2M * 0.000 -3.000 0.000 0.000 0.000

3909

torsion 0 * NC=O NO3 * 0.000 -3.000 0.000 0.000 0.000

3910

torsion 0 * NC=O C5A * 0.000 -3.000 0.000 0.000 0.000

3911

torsion 0 * NC=O C5B * 0.000 -3.000 0.000 0.000 0.000

3912

torsion 0 * S S * -0.700 4.150 0.500 0.000 0.000

3913

torsion 5 * S S * 0.000 4.000 0.000 0.000 0.000

3914

torsion 0 C S S C -0.832 4.204 0.717 0.000 0.000

3915

torsion 0 C S S HP -0.544 4.122 0.205 0.000 0.000

3916

torsion 0 * S SO2 * 0.000 -0.000 0.080 0.000 0.000

3917

torsion 0 * S SI * 0.000 -0.000 0.128 0.000 0.000

3918

torsion 5 * S SI * 0.000 -0.000 0.128 0.000 0.000

3919

torsion 0 * S CR4R * 0.000 -0.000 0.168 0.000 0.000

3920

torsion 4 * S CR4R * 0.000 -0.000 0.168 0.000 0.000

3921

torsion 0 * S CR3R * 0.000 -0.000 0.168 0.000 0.000

3922

torsion 0 * S PTET * 0.000 -0.000 0.179 0.000 0.000

3923

torsion 4 * S PTET * 0.000 -0.000 0.179 0.000 0.000

3924

torsion 0 * S P * 0.000 -0.000 0.269 0.000 0.000

3925

torsion 0 * S CE4R * 0.000 -0.712 0.000 0.000 0.000

3926

torsion 4 * S CE4R * 0.000 -0.712 0.000 0.000 0.000

3927

torsion 0 * S Car * 0.000 -0.650 0.000 0.000 0.000

3928

torsion 5 * S Car * 0.000 -0.712 0.000 0.000 0.000

3929

torsion 0 C S Car Car 0.000 -1.089 0.000 0.000 0.000

3930

torsion 0 HP S Car Car 0.000 -0.253 0.167 0.000 0.000

3931

torsion 0 * S NC=C * 0.000 -0.000 0.212 0.000 0.000

3932

torsion 0 * S NC#N * 0.000 -0.000 0.212 0.000 0.000

3933

torsion 0 * S CNN+ * 0.000 -0.712 0.000 0.000 0.000

3934

torsion 0 * S C5A * 0.000 -0.712 0.000 0.000 0.000

3935

torsion 0 * S C5B * 0.000 -0.712 0.000 0.000 0.000

3936

torsion 0 * >SN CR4R * 0.000 -0.000 0.000 0.000 0.000

3937

torsion 4 * >SN CR4R * 0.000 -0.000 0.000 0.000 0.000

3938

torsion 5 * >SN CR4R * 0.000 -0.000 0.000 0.000 0.000

3939

torsion 0 * >SN CR3R * 0.000 -0.000 0.000 0.000 0.000

3940

torsion 0 * >SN Car * 0.000 -0.712 0.000 0.000 0.000

3941

torsion 0 * >SN NC#N * 0.000 -1.897 0.000 0.000 0.000

3942

torsion 0 * SO2 CR4R * 0.000 -0.000 0.056 0.000 0.000

3943

torsion 4 * SO2 CR4R * 0.000 -0.000 0.056 0.000 0.000

3944

torsion 5 * SO2 CR4R * 0.000 -0.000 0.056 0.000 0.000

3945

torsion 0 * SO2 CR3R * 0.000 -0.000 0.056 0.000 0.000

3946

torsion 0 * SO2 Car * 0.000 0.600 -0.150 0.000 0.000

3947

torsion 0 OX SO2 Car Car -0.086 0.482 -0.305 0.000 0.000

3948

torsion 0 NPYL SO2 Car Car 0.000 0.380 0.114 0.000 0.000

3949

torsion 0 NC#N SO2 Car Car 0.114 0.871 -0.185 0.000 0.000

3950

torsion 0 * SO2 NPYL * 0.000 -0.000 0.250 0.000 0.000

3951

torsion 0 OX SO2 NPYL C5A 0.000 -0.344 0.340 0.000 0.000

3952

torsion 0 Car SO2 NPYL C5A 0.000 0.257 0.178 0.000 0.000

3953

torsion 0 * SO2 NC#N * 0.000 -0.000 0.175 0.000 0.000

3954

torsion 4 * SO2 NC#N * 0.000 -0.000 0.070 0.000 0.000

3955

torsion 5 * SO2 NC#N * 0.000 -0.000 0.070 0.000 0.000

3956

torsion 0 C SO2 NC#N C -0.457 0.241 0.089 0.000 0.000

3957

torsion 0 C SO2 NC#N C= -0.196 1.362 0.156 0.000 0.000

3958

torsion 0 C SO2 NC#N HN2 -0.754 0.908 -0.087 0.000 0.000

3959

torsion 0 C SO2 NC#N Car 0.411 0.610 -0.385 0.000 0.000

3960

torsion 0 OX SO2 NC#N C 0.794 -0.750 0.705 0.000 0.000

3961

torsion 0 OX SO2 NC#N C= 0.327 -0.127 0.000 0.000 0.000

3962

torsion 0 OX SO2 NC#N HN2 0.264 -0.171 0.000 0.000 0.000

3963

torsion 0 OX SO2 NC#N Car 0.406 -0.756 0.633 0.000 0.000

3964

torsion 0 Car SO2 NC#N C -0.570 0.351 0.544 0.000 0.000

3965

torsion 0 Car SO2 NC#N HN2 -1.007 0.823 -1.034 0.000 0.000

3966

torsion 0 Car SO2 NC#N Car -0.759 0.164 0.719 0.000 0.000

3967

torsion 0 NC#N SO2 NC#N HN2 1.506 0.703 1.019 0.000 0.000

3968

torsion 0 * SO2 NSO * 0.000 -0.000 0.200 0.000 0.000

3969

torsion 0 C SO2 NSO HN2 0.883 -0.803 0.204 0.000 0.000

3970

torsion 0 OX SO2 NSO HN2 -0.732 1.274 0.155 0.000 0.000

3971

torsion 0 * SO2 NCN+ * 0.000 -0.000 0.000 0.000 0.000

3972

torsion 0 * SO2 NPD+ * 0.000 -0.000 0.000 0.000 0.000

3973

torsion 0 * SO2 NM * 0.000 -0.000 0.250 0.000 0.000

3974

torsion 0 C SO2 NM C -0.202 0.137 0.220 0.000 0.000

3975

torsion 0 OX SO2 NM C 0.145 -0.193 0.291 0.000 0.000

3976

torsion 0 * SO2 C5A * 0.000 -0.000 0.000 0.000 0.000

3977

torsion 0 * SO2 C5B * 0.000 -0.000 0.000 0.000 0.000

3978

torsion 0 * SO2 CIM+ * 0.000 -0.000 0.000 0.000 0.000

3979

torsion 0 * SI CR4R * 0.000 -0.000 0.089 0.000 0.000

3980

torsion 4 * SI CR4R * 0.000 -0.000 0.089 0.000 0.000

3981

torsion 0 * SI Car * 0.000 -0.000 0.000 0.000 0.000

3982

torsion 0 * SI NC=C * 0.000 -0.000 0.113 0.000 0.000

3983

torsion 0 * SI C5A * 0.000 -0.000 0.000 0.000 0.000

3984

torsion 0 * SI -P=C * 0.000 -0.000 0.000 0.000 0.000

3985

torsion 0 * CR4R CR4R * 0.000 -0.000 0.100 0.000 0.000

3986

torsion 4 * CR4R CR4R * 0.000 -0.000 0.000 0.000 0.000

3987

torsion 5 * CR4R CR4R * 0.000 -0.000 0.118 0.000 0.000

3988

torsion 0 C CR4R CR4R HC 0.034 -0.041 0.173 0.000 0.000

3989

torsion 0 C CR4R CR4R CR4R -0.032 0.032 0.070 0.000 0.000

3990

torsion 0 C= CR4R CR4R HC 0.000 -0.000 0.042 0.000 0.000

3991

torsion 0 C= CR4R CR4R CR4R 0.000 -0.000 0.000 0.000 0.000

3992

torsion 0 HC CR4R CR4R HC 0.000 -0.000 0.212 0.000 0.000

3993

torsion 0 HC CR4R CR4R O 0.000 -0.000 -0.040 0.000 0.000

3994

torsion 0 HC CR4R CR4R N 0.000 -0.064 0.225 0.000 0.000

3995

torsion 0 HC CR4R CR4R CL -0.036 0.135 0.220 0.000 0.000

3996

torsion 0 HC CR4R CR4R CR4R -0.029 -0.000 0.153 0.000 0.000

3997

torsion 4 O CR4R CR4R CR4R 0.000 -0.000 0.000 0.000 0.000

3998

torsion 4 N CR4R CR4R CR4R 0.000 0.045 0.096 0.000 0.000

3999

torsion 0 CL CR4R CR4R CR4R 0.038 -0.101 0.091 0.000 0.000

4000

torsion 4 CR4R CR4R CR4R CR4R 0.000 -0.000 0.000 0.000 0.000

4001

torsion 0 * CR4R CR3R * 0.000 -0.000 0.118 0.000 0.000

4002

torsion 4 * CR4R CR3R * 0.000 -0.000 0.118 0.000 0.000

4003

torsion 0 * CR4R PTET * 0.000 -0.000 0.126 0.000 0.000

4004

torsion 4 * CR4R PTET * 0.000 -0.000 0.126 0.000 0.000

4005

torsion 0 * CR4R P * 0.000 -0.000 0.188 0.000 0.000

4006

torsion 4 * CR4R P * 0.000 -0.000 0.188 0.000 0.000

4007

torsion 5 * CR4R P * 0.000 -0.000 0.188 0.000 0.000

4008

torsion 0 * CR4R CE4R * 0.000 -0.000 0.000 0.000 0.000

4009

torsion 2 * CR4R CE4R * 0.000 -0.000 0.000 0.000 0.000

4010

torsion 4 * CR4R CE4R * 0.000 -0.000 0.000 0.000 0.000

4011

torsion 0 * CR4R CE4R CE4R 0.000 -0.000 -0.250 0.000 0.000

4012

torsion 0 * CR4R N+ * 0.000 -0.000 0.099 0.000 0.000

4013

torsion 4 * CR4R N+ * 0.000 -0.000 0.099 0.000 0.000

4014

torsion 0 * CR4R Car * 0.000 -0.000 0.000 0.000 0.000

4015

torsion 4 * CR4R Car * 0.000 -0.000 0.000 0.000 0.000

4016

torsion 0 * CR4R NC=C * 0.000 -0.000 0.148 0.000 0.000

4017

torsion 0 * CR4R CO2M * 0.000 -0.000 0.000 0.000 0.000

4018

torsion 0 * CR4R NC#N * 0.000 -0.000 0.148 0.000 0.000

4019

torsion 4 * CR4R NC#N * 0.000 -0.000 0.148 0.000 0.000

4020

torsion 0 * CR4R NO3 * 0.000 -0.000 0.000 0.000 0.000

4021

torsion 0 * CR3R CR3R * 0.000 -0.000 0.118 0.000 0.000

4022

torsion 4 * CR3R CR3R * 0.000 -0.000 0.118 0.000 0.000

4023

torsion 5 * CR3R CR3R * 0.000 -0.000 0.118 0.000 0.000

4024

torsion 0 * CR3R CE4R * 0.000 -0.000 0.000 0.000 0.000

4025

torsion 4 * CR3R CE4R * 0.000 -0.000 0.000 0.000 0.000

4026

torsion 0 * CR3R N+ * 0.000 -0.000 0.099 0.000 0.000

4027

torsion 0 * CR3R Car * 0.000 -0.000 0.000 0.000 0.000

4028

torsion 0 * CR3R NC=C * 0.000 -0.000 0.148 0.000 0.000

4029

torsion 0 * CR3R CO2M * 0.000 -0.000 0.000 0.000 0.000

4030

torsion 0 * CR3R NC#N * 0.000 -0.000 0.148 0.000 0.000

4031

torsion 5 * CR3R NC#N * 0.000 -0.000 0.148 0.000 0.000

4032

torsion 0 * CR3R NO3 * 0.000 -0.000 0.000 0.000 0.000

4033

torsion 0 * PTET PTET * 0.000 -0.000 0.134 0.000 0.000

4034

torsion 0 * PTET Car * 0.000 -0.000 0.000 0.000 0.000

4035

torsion 5 * PTET Car * 0.000 -0.000 0.000 0.000 0.000

4036

torsion 0 * PTET NPYL * 0.000 -0.000 0.000 0.000 0.000

4037

torsion 0 * PTET NC=C * 0.000 -0.000 0.158 0.000 0.000

4038

torsion 5 * PTET NC=C * 0.000 -0.000 0.158 0.000 0.000

4039

torsion 0 * PTET NC#N * 0.000 -0.000 0.125 0.000 0.000

4040

torsion 0 C PTET NC#N C -1.343 0.756 0.295 0.000 0.000

4041

torsion 0 C PTET NC#N HN2 -1.865 0.266 0.000 0.000 0.000

4042

torsion 0 OX PTET NC#N C 1.054 -0.948 0.482 0.000 0.000

4043

torsion 0 OX PTET NC#N HN2 1.488 -0.366 -0.251 0.000 0.000

4044

torsion 0 * PTET CNN+ * 0.000 -0.000 0.000 0.000 0.000

4045

torsion 0 * PTET C5A * 0.000 -0.000 0.000 0.000 0.000

4046

torsion 0 * P P * 0.000 -0.000 0.300 0.000 0.000

4047

torsion 5 * P P * 0.000 -0.000 0.300 0.000 0.000

4048

torsion 0 * P N+ * 0.000 -0.000 0.158 0.000 0.000

4049

torsion 5 * P N+ * 0.000 -0.000 0.158 0.000 0.000

4050

torsion 0 * P Car * 0.000 -0.712 0.000 0.000 0.000

4051

torsion 0 * P NC=C * 0.000 -0.000 0.237 0.000 0.000

4052

torsion 0 * CE4R CE4R * 0.000 -6.000 0.000 0.000 0.000

4053

torsion 1 * CE4R CE4R * 0.000 -0.900 0.000 0.000 0.000

4054

torsion 4 * CE4R CE4R * 0.000 -0.900 0.000 0.000 0.000

4055

torsion 0 * CE4R NC=C * 0.000 -1.800 0.000 0.000 0.000

4056

torsion 1 * CE4R N2OX * 0.000 -0.900 0.000 0.000 0.000

4057

torsion 0 * N+ Car * 0.000 -0.000 0.000 0.000 0.000

4058

torsion 0 * N+ NC#N * 0.000 -0.000 0.125 0.000 0.000

4059

torsion 0 * Car Car * 0.000 -3.500 0.000 0.000 0.000

4060

torsion 1 * Car Car * 0.000 -1.000 0.000 0.000 0.000

4061

torsion 2 * Car Car * 0.000 -3.000 0.000 0.000 0.000

4062

torsion 4 * Car Car * 0.000 -3.000 0.000 0.000 0.000

4063

torsion 5 * Car Car * 0.000 -3.000 0.000 0.000 0.000

4064

torsion 0 C Car Car HC 0.000 -3.500 0.000 0.000 0.000

4065

torsion 0 C Car Car Car 0.000 -3.500 0.000 0.000 0.000

4066

torsion 0 Csp2 Car Car HC 0.000 -3.500 0.000 0.000 0.000

4067

torsion 2 Csp2 Car Car Car 0.000 -3.500 0.000 0.000 0.000

4068

torsion 2 C= Car Car HC 0.000 -3.500 0.000 0.000 0.000

4069

torsion 2 C= Car Car Car 0.000 -3.500 0.000 0.000 0.000

4070

torsion 0 HC Car Car HC 0.000 -3.500 0.000 0.000 0.000

4071

torsion 0 HC Car Car O 0.000 -3.500 0.000 0.000 0.000

4072

torsion 0 HC Car Car S 0.000 -3.500 0.000 0.000 0.000

4073

torsion 0 HC Car Car SO2 0.000 -3.500 0.000 0.000 0.000

4074

torsion 0 HC Car Car Car 0.000 -3.500 0.000 0.000 0.000

4075

torsion 0 HC Car Car NC=C 0.000 -3.500 0.000 0.000 0.000

4076

torsion 0 HC Car Car NC#N 0.000 -3.500 0.000 0.000 0.000

4077

torsion 0 O Car Car Car 0.000 -3.500 0.000 0.000 0.000

4078

torsion 0 S Car Car Car 0.000 -3.500 0.000 0.000 0.000

4079

torsion 0 SO2 Car Car Car 0.000 -3.500 0.000 0.000 0.000

4080

torsion 0 Car Car Car Car 0.000 -3.500 0.000 0.000 0.000

4081

torsion 0 Car Car Car NC=C 0.000 -3.500 0.000 0.000 0.000

4082

torsion 0 Car Car Car NC#N 0.000 -3.500 0.000 0.000 0.000

4083

torsion 0 * Car NPYD * 0.000 -3.500 0.000 0.000 0.000

4084

torsion 0 * Car NPYL * 0.000 -1.800 0.000 0.000 0.000

4085

torsion 1 * Car NPYL * 0.000 -3.000 0.000 0.000 0.000

4086

torsion 0 * Car NC=C * 0.000 -2.000 0.000 0.000 0.000

4087

torsion 5 * Car NC=C * 0.000 -1.800 0.000 0.000 0.000

4088

torsion 0 Car Car NC=C C 0.000 -2.168 0.185 0.000 0.000

4089

torsion 0 Car Car NC=C HN2 0.357 -1.314 1.677 0.000 0.000

4090

torsion 0 * Car CO2M * 0.000 -0.900 0.000 0.000 0.000

4091

torsion 0 * Car NC#N * 0.000 -1.000 0.900 0.000 0.000

4092

torsion 5 * Car NC#N * 0.000 -1.800 0.000 0.000 0.000

4093

torsion 0 Car Car NC#N SO2 0.186 -1.142 1.017 0.000 0.000

4094

torsion 0 Car Car NC#N HN2 0.000 -0.847 0.754 0.000 0.000

4095

torsion 0 * Car NO3 * 0.000 -0.900 0.000 0.000 0.000

4096

torsion 0 * Car N=O * 0.000 -0.900 0.000 0.000 0.000

4097

torsion 0 * Car NCN+ * 0.000 -2.400 0.000 0.000 0.000

4098

torsion 0 * Car NGD+ * 0.000 -2.400 0.000 0.000 0.000

4099

torsion 1 * Car CNN+ * 0.000 -0.900 0.000 0.000 0.000

4100

torsion 0 * Car NPD+ * 0.000 -3.000 0.000 0.000 0.000

4101

torsion 1 * Car NPD+ * 0.000 -2.400 0.000 0.000 0.000

4102

torsion 0 * Car NM * 0.000 -1.800 0.000 0.000 0.000

4103

torsion 0 * Car C5A * 0.000 -3.500 0.000 0.000 0.000

4104

torsion 1 * Car C5A * 0.000 -0.900 0.000 0.000 0.000

4105

torsion 0 * Car C5B * 0.000 -3.500 0.000 0.000 0.000

4106

torsion 1 * Car C5B * 0.000 -0.900 0.000 0.000 0.000

4107

torsion 1 * Car N2OX * 0.000 -0.900 0.000 0.000 0.000

4108

torsion 0 * Car NPOX * 0.000 -3.500 0.000 0.000 0.000

4109

torsion 0 * Car C5 * 0.000 -3.000 0.000 0.000 0.000

4110

torsion 0 * Car N5+ * 0.000 -3.000 0.000 0.000 0.000

4111

torsion 1 * Car N5+ * 0.000 -2.400 0.000 0.000 0.000

4112

torsion 0 * NPYD NPYD * 0.000 -3.500 0.000 0.000 0.000

4113

torsion 0 * NPYD NPD+ * 0.000 -3.500 0.000 0.000 0.000

4114

torsion 0 * NPYD C5A * 0.000 -3.500 0.000 0.000 0.000

4115

torsion 0 * NPYD C5B * 0.000 -3.500 0.000 0.000 0.000

4116

torsion 0 * NPYD NPOX * 0.000 -3.000 0.000 0.000 0.000

4117

torsion 0 * NPYD C5 * 0.000 -3.000 0.000 0.000 0.000

4118

torsion 0 * NPYL NC=C * 0.000 -0.000 0.000 0.000 0.000

4119

torsion 0 * NPYL NO3 * 0.000 -3.000 0.000 0.000 0.000

4120

torsion 0 * NPYL C5A * 0.000 -2.000 0.000 0.000 0.000

4121

torsion 1 * NPYL C5A * 0.000 -3.000 0.000 0.000 0.000

4122

torsion 5 * NPYL C5A * 0.000 -1.800 0.000 0.000 0.000

4123

torsion 0 C NPYL C5A HC 0.000 -2.000 0.000 0.000 0.000

4124

torsion 0 C NPYL C5A C5B 0.000 -2.000 0.000 0.000 0.000

4125

torsion 0 SO2 NPYL C5A HC 0.000 -2.000 0.000 0.000 0.000

4126

torsion 0 SO2 NPYL C5A C5B 0.000 -2.000 0.000 0.000 0.000

4127

torsion 0 C5A NPYL C5A HC 0.000 -2.000 0.000 0.000 0.000

4128

torsion 0 C5A NPYL C5A C5B 0.000 -2.000 0.000 0.000 0.000

4129

torsion 0 * NPYL C5B * 0.000 -1.800 0.000 0.000 0.000

4130

torsion 1 * NPYL C5B * 0.000 -3.000 0.000 0.000 0.000

4131

torsion 0 * NPYL N5A * 0.000 -2.000 0.000 0.000 0.000

4132

torsion 0 * NPYL C5 * 0.000 -1.800 0.000 0.000 0.000

4133

torsion 0 * NC=C NC=C * 0.000 -0.000 0.188 0.000 0.000

4134

torsion 0 * NC=C NO3 * 0.000 -1.800 0.000 0.000 0.000

4135

torsion 0 * NC=C N=O * 0.000 -1.800 0.000 0.000 0.000

4136

torsion 0 * NC=C N+= * 0.000 -1.800 0.000 0.000 0.000

4137

torsion 2 * NC=C N+= * 0.000 -1.800 0.000 0.000 0.000

4138

torsion 0 * NC=C C5A * 0.000 -1.800 0.000 0.000 0.000

4139

torsion 0 * NC=C C5B * 0.000 -1.800 0.000 0.000 0.000

4140

torsion 0 * NC=C C5 * 0.000 -1.800 0.000 0.000 0.000

4141

torsion 0 * CO2M CO2M * 0.000 -0.900 0.000 0.000 0.000

4142

torsion 0 * CO2M NCN+ * 0.000 -2.400 0.000 0.000 0.000

4143

torsion 0 * CO2M NM * 0.000 -1.800 0.000 0.000 0.000

4144

torsion 0 * CO2M CIM+ * 0.000 -0.900 0.000 0.000 0.000

4145

torsion 0 * NC#N NC#N * 0.000 -0.000 0.188 0.000 0.000

4146

torsion 0 * NC#N NO3 * 0.000 -1.800 0.000 0.000 0.000

4147

torsion 0 * NC#N C5B * 0.000 -1.800 0.000 0.000 0.000

4148

torsion 0 * Sthi CNN+ * 0.000 -3.500 0.000 0.000 0.000

4149

torsion 0 * Sthi C5A * 0.000 -3.500 0.000 0.000 0.000

4150

torsion 0 * Sthi N5A * 0.000 -3.500 0.000 0.000 0.000

4151

torsion 0 * Sthi C5 * 0.000 -1.423 0.000 0.000 0.000

4152

torsion 0 * Sthi CIM+ * 0.000 -1.423 0.000 0.000 0.000

4153

torsion 0 * NO3 C5A * 0.000 -0.900 0.000 0.000 0.000

4154

torsion 0 * NO3 C5B * 0.000 -0.900 0.000 0.000 0.000

4155

torsion 0 * NO3 C5 * 0.000 -0.900 0.000 0.000 0.000

4156

torsion 0 * NCN+ CNN+ * 0.000 -5.000 0.000 0.000 0.000

4157

torsion 2 * NCN+ CNN+ * 0.000 -2.400 0.000 0.000 0.000

4158

torsion 5 * NCN+ CNN+ * 0.000 -2.400 0.000 0.000 0.000

4159

torsion 0 C NCN+ CNN+ HC 0.211 -6.032 0.045 0.000 0.000

4160

torsion 0 C NCN+ CNN+ NCN+ -0.214 -6.022 0.000 0.000 0.000

4161

torsion 0 HN+ NCN+ CNN+ HC -0.134 -4.038 -0.403 0.000 0.000

4162

torsion 0 HN+ NCN+ CNN+ NCN+ 0.137 -4.013 0.346 0.000 0.000

4163

torsion 0 * NCN+ NM * 0.000 -1.800 0.000 0.000 0.000

4164

torsion 0 * NCN+ C5B * 0.000 -2.400 0.000 0.000 0.000

4165

torsion 0 * NCN+ CIM+ * 0.000 -2.400 0.000 0.000 0.000

4166

torsion 0 * NGD+ CNN+ * 0.000 -3.000 0.000 0.000 0.000

4167

torsion 0 C NGD+ CNN+ NGD+ 0.000 -3.443 -0.081 0.000 0.000

4168

torsion 0 HN+ NGD+ CNN+ NGD+ 0.000 -2.344 0.053 0.000 0.000

4169

torsion 0 * NGD+ C5A * 0.000 -2.400 0.000 0.000 0.000

4170

torsion 0 * NGD+ CIM+ * 0.000 -2.400 0.000 0.000 0.000

4171

torsion 1 * CNN+ C5A * 0.000 -0.900 0.000 0.000 0.000

4172

torsion 1 * CNN+ C5B * 0.000 -0.900 0.000 0.000 0.000

4173

torsion 0 * NPD+ C5A * 0.000 -3.000 0.000 0.000 0.000

4174

torsion 0 * NPD+ C5B * 0.000 -3.000 0.000 0.000 0.000

4175

torsion 0 * Oar C5A * 0.000 -3.500 0.000 0.000 0.000

4176

torsion 0 * Oar N5A * 0.000 -3.500 0.000 0.000 0.000

4177

torsion 0 * Oar C5 * 0.000 -1.800 0.000 0.000 0.000

4178

torsion 0 * Oar CIM+ * 0.000 -1.800 0.000 0.000 0.000

4179

torsion 0 * Oar N5OX * 0.000 -1.800 0.000 0.000 0.000

4180

torsion 0 * NM C5A * 0.000 -1.800 0.000 0.000 0.000

4181

torsion 0 * NM C5B * 0.000 -1.800 0.000 0.000 0.000

4182

torsion 1 * C5A C5A * 0.000 -0.900 0.000 0.000 0.000

4183

torsion 0 * C5A C5B * 0.000 -3.500 0.000 0.000 0.000

4184

torsion 0 HC C5A C5B HC 0.000 -3.500 0.000 0.000 0.000

4185

torsion 0 HC C5A C5B C5B 0.000 -3.500 0.000 0.000 0.000

4186

torsion 0 NPYL C5A C5B HC 0.000 -3.500 0.000 0.000 0.000

4187

torsion 0 NPYL C5A C5B C5B 0.000 -3.500 0.000 0.000 0.000

4188

torsion 0 * C5A N5B * 0.000 -3.500 0.000 0.000 0.000

4189

torsion 0 * C5A C5 * 0.000 -3.000 0.000 0.000 0.000

4190

torsion 0 * C5A N5+ * 0.000 -3.000 0.000 0.000 0.000

4191

torsion 0 * C5B C5B * 0.000 -3.500 0.000 0.000 0.000

4192

torsion 1 * C5B C5B * 0.000 -0.900 0.000 0.000 0.000

4193

torsion 0 HC C5B C5B HC 0.000 -3.500 0.000 0.000 0.000

4194

torsion 0 HC C5B C5B C5A 0.000 -3.500 0.000 0.000 0.000

4195

torsion 0 C5A C5B C5B C5A 0.000 -3.500 0.000 0.000 0.000

4196

torsion 0 * C5B N5A * 0.000 -3.500 0.000 0.000 0.000

4197

torsion 0 * C5B N5B * 0.000 -3.500 0.000 0.000 0.000

4198

torsion 0 * C5B C5 * 0.000 -3.000 0.000 0.000 0.000

4199

torsion 0 * C5B N5+ * 0.000 -3.000 0.000 0.000 0.000

4200

torsion 5 * C5B N5+ * 0.000 -3.000 0.000 0.000 0.000

4201

torsion 0 * C5B N5OX * 0.000 -3.000 0.000 0.000 0.000

4202

torsion 0 * N5A N5B * 0.000 -3.500 0.000 0.000 0.000

4203

torsion 0 * N5A C5 * 0.000 -3.000 0.000 0.000 0.000

4204

torsion 0 * N5A N5+ * 0.000 -3.000 0.000 0.000 0.000

4205

torsion 0 * N5A N5OX * 0.000 -3.000 0.000 0.000 0.000

4206

torsion 0 * N5B N5B * 0.000 -3.500 0.000 0.000 0.000

4207

torsion 0 * N5B C5 * 0.000 -3.000 0.000 0.000 0.000

4208

torsion 0 * N5B N5+ * 0.000 -3.000 0.000 0.000 0.000

4209

torsion 0 * N2OX N2OX * 0.000 -6.000 0.000 0.000 0.000

4210

torsion 5 * N2OX N2OX * 0.000 -6.000 0.000 0.000 0.000

4211

torsion 0 * N5M N5M * 0.000 -1.800 0.000 0.000 0.000

4212

torsion 0 * N5M C5 * 0.000 -1.800 0.000 0.000 0.000

4213

torsion 0 * C5 C5 * 0.000 -3.500 0.000 0.000 0.000

4214

torsion 0 * C5 N5 * 0.000 -3.000 0.000 0.000 0.000

4215

torsion 0 * C5 N5+ * 0.000 -2.000 0.000 0.000 0.000

4216

torsion 0 * N5 N5 * 0.000 -3.000 0.000 0.000 0.000

4217

torsion 0 * N5 N5+ * 0.000 -3.000 0.000 0.000 0.000

4218

torsion 0 * CIM+ N5+ * 0.000 -2.000 0.000 0.000 0.000

4219

4220

4221

* MMFFOOP.PAR: This file supplies parameters for out-of-plane bending

4222

* interactions.

4223

4224

4225

4226

4227

* MMFF OUT-OF-PLANE PARAMETERS- Rev: 15-OCT-93 Source: MMFF94

4228

* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's

4229

* #C94 - Value adjusted from CORE MMFF93 value

4230

4231

atom types koop

4232

==============================================================================

4233

opbend * Csp2 * * 1.43931362

4234

opbend C Csp2 C Csp2 2.15897042

4235

opbend C Csp2 Csp2 Csp2 1.94307338

4236

opbend C Csp2 Csp2 C= 1.87110770

4237

opbend C Csp2 Csp2 HC 0.93555385

4238

opbend C Csp2 Csp2 Car 2.30290179

4239

opbend Csp2 Csp2 Csp2 HC 0.93555385

4240

opbend Csp2 Csp2 C= HC 0.86358817

4241

opbend Csp2 Csp2 HC HC 0.43179408

4242

opbend Csp2 Csp2 HC O 1.94307338

4243

opbend Csp2 Csp2 HC Car 1.22341657

4244

opbend Csp2 Csp2 HC NC=C 0.86358817

4245

opbend Csp2 Csp2 HC CO2M 0.57572545

4246

opbend * C= * * 9.35553850

4247

opbend C C= C O= 10.50698940

4248

opbend C C= Csp2 O= 9.93126395

4249

opbend C C= C= O= 9.64340123

4250

opbend C C= HC O= 8.77981306

4251

opbend C C= O O= 10.14716099

4252

opbend C C= O= NC=O 9.28357282

4253

opbend C C= O= Car 9.93126395

4254

opbend Csp2 C= HC O= 8.13212193

4255

opbend Csp2 C= HC N=C 5.82922015

4256

opbend Csp2 C= O O= 9.13964146

4257

opbend Csp2 C= O= NC=O 8.34801897

4258

opbend C= C= HC O= 8.13212193

4259

opbend C= C= O O= 9.13964146

4260

opbend HC C= HC O= 7.41246512

4261

opbend HC C= HC N=C 5.32546038

4262

opbend HC C= HC N+= 5.61332310

4263

opbend HC C= O O= 8.56391602

4264

opbend HC C= O= NC=O 7.34049944

4265

opbend HC C= N=C NC=C 4.82170061

4266

opbend O C= O= Car 9.13964146

4267

opbend O= C= NC=O NC=O 8.13212193

4268

opbend O= C= CR4R CR4R 10.86681780

4269

opbend N=C C= NC=C NC=C 4.10204381

4270

opbend * N * * 0.00000000

4271

opbend * NC=O * * -1.43931362

4272

opbend C NC=O C C= -1.43931362

4273

opbend C NC=O C= O -2.37486747

4274

opbend C NC=O C= HN2 -1.43931362

4275

opbend C= NC=O C= HN2 -2.15897042

4276

opbend C= NC=O HN2 HN2 -1.36734794

4277

opbend * >SN * * 0.00000000

4278

opbend * P * * 0.00000000

4279

opbend * CE4R * * 0.71965681

4280

opbend HC CE4R CR4R CE4R 0.57572545

4281

opbend * Car * * 2.51879883

4282

opbend C Car Car Car 2.87862723

4283

opbend Csp2 Car Car Car 2.23093610

4284

opbend C= Car Car Car 1.94307338

4285

opbend HC Car Car Car 1.07948521

4286

opbend HC Car Car NPYD 3.31042132

4287

opbend HC Car Car C5A 0.57572545

4288

opbend HC Car Car C5B 0.86358817

4289

opbend HC Car Car NPOX 1.15145089

4290

opbend HC Car NPYD NPYD 6.04511719

4291

opbend O Car Car Car 3.45435268

4292

opbend S Car Car Car 1.79914202

4293

opbend Car Car Car NC=C 3.31042132

4294

opbend * NPYL * * 1.43931362

4295

opbend C NPYL C5A C5A 0.86358817

4296

opbend HN NPYL C5A C5A -1.00751953

4297

opbend HN NPYL C5A N5A 1.51127930

4298

opbend HN NPYL N5A N5A 4.46187221

4299

opbend * NC=C * * -0.35982840

4300

opbend C NC=C HN2 Car -0.43179408

4301

opbend Csp2 NC=C HN2 HN2 -0.50375977

4302

opbend C= NC=C HN2 HN2 -0.50375977

4303

opbend HN2 NC=C HN2 Car 0.28786272

4304

opbend * CO2M * * 12.95382254

4305

opbend C CO2M OX OX 12.80989118

4306

opbend Csp2 CO2M OX OX 11.58647461

4307

opbend HC CO2M OX OX 11.37057757

4308

opbend * NC#N * * 0.00000000

4309

opbend * NO3 * * 10.79485212

4310

opbend * O+ * * 0.00000000

4311

opbend HO+ O+ HO+ HO+ 0.00000000

4312

opbend * N+= * * 1.43931362

4313

opbend C N+= C= HN+ 1.15145089

4314

opbend C= N+= HN+ HN+ 1.29538225

4315

opbend * NCN+ * * 1.43931362

4316

opbend C NCN+ HN+ CNN+ 1.43931362

4317

opbend HN+ NCN+ HN+ CNN+ 1.43931362

4318

opbend * NGD+ * * 1.43931362

4319

opbend C NGD+ HN+ CNN+ 1.43931362

4320

opbend HN+ NGD+ HN+ CNN+ 1.43931362

4321

opbend * CNN+ * * 5.75725446

4322

opbend HC CNN+ NCN+ NCN+ 2.73469587

4323

opbend NGD+ CNN+ NGD+ NGD+ 11.37057757

4324

opbend * NPD+ * * 1.79914202

4325

opbend * C5A * * 3.59828404

4326

opbend HC C5A NPYL C5B 1.36734794

4327

opbend HC C5A NPYL N5B 4.89366629

4328

opbend HC C5A Sthi C5B 1.00751953

4329

opbend HC C5A Sthi N5B 3.95811244

4330

opbend HC C5A Oar C5B 2.37486747

4331

opbend HC C5A Oar N5B 6.11708287

4332

opbend Car C5A NPYL C5B 0.71965681

4333

opbend * C5B * * 2.87862723

4334

opbend HC C5B C5A C5B 0.43179408

4335

opbend HC C5B C5A N5B 3.09452427

4336

opbend HC C5B C5B N5A 3.74221540

4337

opbend HC C5B N5A N5B 6.76477400

4338

opbend Car C5B C5A C5B -0.79162249

4339

opbend * N2OX * * 5.03759766

4340

opbend * NPOX * * 5.03759766

4341

opbend OX NPOX Car Car 4.82170061

4342

opbend * SO2M * * 0.00000000

4343

opbend * C5 * * 3.23845564

4344

opbend HC C5 C5 N5+ 3.31042132

4345

opbend * CIM+ * * 5.75725446

4346

opbend HC CIM+ N5+ N5+ 4.10204381

4347

opbend * N5+ * * 1.79914202

4348

opbend HN+ N5+ C5 CIM+ 1.15145089

4349

opbend * N5OX * * 0.00000000

4350

4351

4352

* MMFFTOR.PAR: This file supplies parameters for torsion interactions.

4353

4354

4355

4356

4357

* MMFF TORSION PARAMETERS- Rev: 26-OCT-94 Source: MMFF94

4358

* C94 - CORE MMFF94 parameter - from fits to conformational energies

4359

* X94 - EXTD MMFF94 parameter - also from fits to conformational E's

4360

* E94 - EXTD MMFF94 parameter - from empirical rule

4361

* #E94 - Adjusted from empirical rule value

4362

4363

atomtypes V1 V2 V3 V4 V5

4364

==============================================================================

4365

4366

4367

* MMFF94 "supplementary parameters"

4368

* This file supplies "partial-bond-charge-increment"

4369

4370

atomtype vdwradius wellD apol Neff DA q pbci fcadj

4371

=================================================================================

4372

data C 1.969 0.068 1.050 2.490 - 0.0000 0.0000 0.0000

4373

data Csp2 2.097 0.068 1.350 2.490 - 0.0000 -0.1350 0.0000

4374

data C= 1.992 0.068 1.100 2.490 - 0.0000 -0.0950 0.0000

4375

data Csp 2.077 0.068 1.300 2.490 - 0.0000 -0.2000 0.0000

4376

data HC 1.485 0.022 0.250 0.800 - 0.0000 -0.0230 0.0000

4377

data O 1.779 0.076 0.700 3.150 A 0.0000 -0.2430 0.0000

4378

data O= 1.746 0.076 0.650 3.150 A 0.0000 -0.6870 0.0000

4379

data N 2.014 0.072 1.150 2.820 A 0.0000 -0.2530 0.0000

4380

data N=C 1.894 0.072 0.900 2.820 A 0.0000 -0.3060 0.0000

4381

data NC=O 1.945 0.072 1.000 2.820 A 0.0000 -0.2440 0.0000

4382

data F 1.496 0.080 0.350 3.480 A 0.0000 -0.3170 0.0000

4383

data CL 2.044 0.276 2.300 5.100 A 0.0000 -0.3040 0.0000

4384

data BR 2.166 0.389 3.400 6.000 A 0.0000 -0.2380 0.0000

4385

data I 2.358 0.551 5.500 6.950 A 0.0000 -0.2080 0.0000

4386

data S 2.185 0.268 3.000 4.800 A 0.0000 -0.2360 0.0000

4387

data S=C 2.333 0.268 3.900 4.800 A 0.0000 -0.4750 0.0000

4388

data >SN 2.128 0.268 2.700 4.800 - 0.0000 -0.1910 0.0000

4389

data SO2 1.998 0.268 2.100 4.800 - 0.0000 -0.1180 0.0000

4390

data SI 2.418 0.251 4.500 4.200 - 0.0000 0.0940 0.0000

4391

data CR4R 1.969 0.068 1.050 2.490 - 0.0000 -0.0190 0.0000

4392

data HO 1.307 0.022 0.150 0.800 D 0.0000 0.1570 0.0000

4393

data CR3R 1.992 0.068 1.100 2.490 - 0.0000 -0.0950 0.0000

4394

data HN 1.307 0.022 0.150 0.800 D 0.0000 0.1930 0.0000

4395

data HOCO 1.307 0.022 0.150 0.800 D 0.0000 0.2570 0.0000

4396

data PTET 1.867 0.260 1.600 4.500 - 0.0000 0.0120 0.0000

4397

data P 2.287 0.260 3.600 4.500 A 0.0000 -0.1420 0.0000

4398

data HN=C 1.307 0.022 0.150 0.800 D 0.0000 0.0940 0.0000

4399

data HN2 1.307 0.022 0.150 0.800 D 0.0000 0.0580 0.0000

4400

data HOCC 1.307 0.022 0.150 0.800 D 0.0000 0.2070 0.0000

4401

data CE4R 2.097 0.068 1.350 2.490 - 0.0000 -0.1660 0.0000

4402

data HOH 1.307 0.022 0.150 0.800 D 0.0000 0.1610 0.0000

4403

data OX 1.810 0.076 0.750 3.150 A 0.0000 -0.7320 0.5000

4404

data HOS 1.307 0.022 0.150 0.800 D 0.0000 0.2570 0.0000

4405

data N+ 1.945 0.072 1.000 2.820 - 1.0000 -0.4910 0.0000

4406

data OM 2.152 0.076 1.500 3.150 A -1.0000 -0.4560 0.5000

4407

data HN+ 1.307 0.022 0.150 0.800 D 0.0000 -0.0310 0.0000

4408

data Car 2.097 0.068 1.350 2.490 - 0.0000 -0.1270 0.0000

4409

data NPYD 1.868 0.072 0.850 2.820 A 0.0000 -0.4370 0.0000

4410

data NPYL 1.992 0.072 1.100 2.820 - 0.0000 -0.1040 0.0000

4411

data NC=C 1.945 0.072 1.000 2.820 A 0.0000 -0.2640 0.0000

4412

data CO2M 1.992 0.068 1.100 2.490 - 0.0000 0.0520 0.0000

4413

data NSP 1.945 0.072 1.000 2.820 A 0.0000 -0.7570 0.0000

4414

data NC#N 1.945 0.072 1.000 2.820 A 0.0000 -0.3260 0.0000

4415

data Sthi 2.185 0.268 3.000 4.800 A 0.0000 -0.2370 0.0000

4416

data NO3 2.014 0.072 1.150 2.820 - 0.0000 -0.2600 0.0000

4417

data N=O 2.077 0.072 1.300 2.820 - 0.0000 -0.4290 0.0000

4418

data NAZT 1.945 0.072 1.000 2.820 A 0.0000 -0.4180 0.0000

4419

data NSO 2.036 0.072 1.200 2.820 A 0.0000 -0.5250 0.0000

4420

data O+ 1.945 0.076 1.000 3.150 - 1.0000 -0.2830 0.0000

4421

data HO+ 1.307 0.022 0.150 0.800 D 0.0000 0.2840 0.0000

4422

data O=+ 1.547 0.076 0.400 3.150 - 1.0000 -1.0460 0.0000

4423

data HO=+ 1.307 0.022 0.150 0.800 D 0.0000 -0.5460 0.0000

4424

data =N= 1.945 0.072 1.000 2.820 - 0.0000 -0.0480 0.0000

4425

data N+= 2.077 0.072 1.300 2.820 - 1.0000 -0.4240 0.0000

4426

data NCN+ 1.839 0.072 0.800 2.820 - 0.5000 -0.4760 0.0000

4427

data NGD+ 1.839 0.072 0.800 2.820 - 0.3333 -0.4380 0.0000

4428

data CNN+ 1.945 0.068 1.000 2.490 - 0.0000 -0.1050 0.0000

4429

data NPD+ 1.839 0.072 0.800 2.820 - 1.0000 -0.4880 0.0000

4430

data Oar 1.746 0.076 0.650 3.150 A 0.0000 -0.3370 0.0000

4431

data C% 2.253 0.068 1.800 2.490 A 0.0000 -0.6350 0.0000

4432

data NR% 1.839 0.072 0.800 2.820 A 0.0000 -0.2650 0.0000

4433

data NM 2.077 0.072 1.300 2.820 A -1.0000 -0.1250 0.2500

4434

data C5A 2.097 0.068 1.350 2.490 - 0.0000 -0.1800 0.0000

4435

data C5B 2.097 0.068 1.350 2.490 - 0.0000 -0.1810 0.0000

4436

data N5A 1.945 0.072 1.000 2.820 A 0.0000 -0.4750 0.0000

4437

data N5B 1.810 0.072 0.750 2.820 A 0.0000 -0.4670 0.0000

4438

data N2OX 1.920 0.072 0.950 2.820 A 0.0000 0.0000 0.0000

4439

data N3OX 1.894 0.072 0.900 2.820 A 0.0000 -0.1350 0.0000

4440

data NPOX 1.920 0.072 0.950 2.820 A 0.0000 -0.0990 0.0000

4441

data OH2 1.878 0.076 0.870 3.150 A 0.0000 -0.2690 0.0000

4442

data HP 1.307 0.022 0.150 0.800 D 0.0000 -0.0710 0.0000

4443

data SX 2.348 0.268 4.000 4.800 A 0.0000 -0.5800 0.5000

4444

data SO2M 2.185 0.268 3.000 4.800 - 0.0000 -0.2000 0.0000

4445

data =SO 2.185 0.268 3.000 4.800 - 0.0000 -0.3010 0.0000

4446

data -P=C 2.348 0.260 4.000 4.500 A 0.0000 -0.2550 0.0000

4447

data N5M 2.036 0.072 1.200 2.820 A 0.0000 -0.5680 0.2500

4448

data CL04 1.837 0.276 1.500 5.100 A 0.0000 -0.2820 0.0000

4449

data C5 2.097 0.068 1.350 2.490 - 0.0000 -0.1680 0.0000

4450

data N5 1.945 0.072 1.000 2.820 A 0.0000 0.0000 0.0000

4451

data CIM+ 1.945 0.068 1.000 2.490 - 0.0000 -0.1440 0.0000

4452

data N5+ 1.839 0.072 0.800 2.820 - 0.0000 -0.5140 0.0000

4453

data N5OX 1.920 0.072 0.950 2.820 A 0.0000 0.0000 0.0000

4454

data FE+2 1.638 0.106 0.450 6.000 - 2.0000 0.0000 0.0000

4455

data FE+3 1.722 0.106 0.550 6.000 - 3.0000 0.0000 0.0000

4456

data F- 2.116 0.080 1.400 3.480 A -1.0000 0.0000 0.0000

4457

data CL- 2.418 0.276 4.500 5.100 A -1.0000 0.0000 0.0000

4458

data BR- 2.496 0.389 6.000 6.000 A -1.0000 0.0000 0.0000

4459

data LI+ 1.245 0.053 0.150 2.000 - 1.0000 0.0000 0.0000

4460

data NA+ 1.591 0.070 0.400 3.500 - 1.0000 0.0000 0.0000

4461

data K+ 2.000 0.084 1.000 5.000 - 1.0000 0.0000 0.0000

4462

data ZN+2 1.620 0.106 0.430 6.000 - 2.0000 0.0000 0.0000

4463

data CA+2 1.948 0.097 0.900 5.000 - 2.0000 0.0000 0.0000

4464

data CU+1 1.538 0.106 0.350 6.000 - 1.0000 0.0000 0.0000

4465

data CU+2 1.591 0.106 0.400 6.000 - 2.0000 0.0000 0.0000

4466

data MG+2 1.538 0.070 0.350 3.500 - 2.0000 0.0000 0.0000

4467

data Du 0.500 0.000 0.000 0.000 - 0.0000 0.0000 0.0000

b'\\ No newline at end of file'

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