Changes in / [3e334e:8d56a6]

Files:

• doc/userguide/userguide.xml (modified) (2 diffs)
• src/Actions/Action.hpp (modified) (2 diffs)
• src/Actions/Action_impl_pre.hpp (modified) (1 diff)
• src/Actions/Action_impl_python.hpp (modified) (2 diffs)
• src/Actions/MakroAction_impl_pre.hpp (modified) (1 diff)
• src/Atom/atom_atominfo.cpp (modified) (4 diffs)
• src/Parser/TremoloParser.cpp (modified) (2 diffs)
• src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp (modified) (9 diffs)
• src/UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp (modified) (5 diffs)
• src/UIElements/Qt4/QtMainWindow.hpp (modified) (3 diffs)
• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) (2 diffs)
• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) (2 diffs)
• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) (7 diffs)
• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp (modified) (3 diffs)
• src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) (3 diffs)
• src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) (22 diffs)
• src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) (2 diffs)
• src/UIElements/Views/Qt4/QtTimeLine.cpp (modified) (6 diffs)
• src/UIElements/Views/Qt4/QtTimeLine.hpp (modified) (3 diffs)
• tests/Python/AllActions/moltest.py (modified) (1 diff)
• tests/Python/AllActions/moltest_check.py (modified) (1 diff)
• tests/Python/AllActions/options.dat (modified) (3 diffs)
• tests/Python/AllActions/testsuite-python-allactions.at (modified) (1 diff)
• tests/Python/AllActions/testsuite-python-options_dat.at (modified) (1 diff)
• tests/Python/BoxMaker/testsuite-python-boxmaker.at (modified) (1 diff)
• tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data (modified) (1 diff)
• tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) (1 diff)
• tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data (modified) (1 diff)
• tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data (modified) (1 diff)
• tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (modified) (1 diff)
• tests/integration/MolecularDynamics/post/ethane.ekin (modified) (2 diffs)
• tests/integration/MolecularDynamics/post/ethane_initial_steps.data (modified) (1 diff)
• tests/integration/MolecularDynamics/post/methane.ekin (modified) (1 diff)
• tests/integration/MolecularDynamics/post/methane_initial_steps.data (modified) (1 diff)
• tests/integration/MolecularDynamics/post/water-system.ekin (modified) (1 diff)
• tests/integration/MolecularDynamics/post/water-system_initial_steps.data (modified) (1 diff)
• tests/integration/MolecularDynamics/post/water.ekin (modified) (1 diff)
• tests/integration/MolecularDynamics/post/water_initial_steps.data (modified) (1 diff)
• tests/regression/Domain/RepeatBox/post/ec.data (modified) (1 diff)
• tests/regression/Filling/FillSurface/post/tensid-undo.data (modified) (1 diff)
• tests/regression/Filling/FillSurface/post/tensid.data (modified) (1 diff)
• tests/regression/Filling/RegularGrid/post/solved_single_sles.data (modified) (1 diff)
• tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data (modified) (1 diff)
• tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data (modified) (1 diff)
• tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data (modified) (1 diff)
• tests/regression/Molecules/Copy/post/tensid.data (modified) (1 diff)
• tests/regression/Options/DryRun/post/session.py (modified) (1 diff)
• tests/regression/Options/Session/post/complextest.py (modified) (1 diff)
• tests/regression/Options/Session/post/test.py (modified) (1 diff)
• tests/regression/Parser/Tremolo-Potentials/post/argon.data (modified) (1 diff)
• tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data (modified) (1 diff)
• tests/regression/Parser/Tremolo-SetAtomdata/post/output.data (modified) (1 diff)
• tests/regression/Parser/Tremolo-SetAtomdata/post/undo.data (modified) (1 diff)
• tests/regression/Parser/Tremolo/post/argon.data (modified) (1 diff)

doc/userguide/userguide.xml

@@ -2669 +2669 @@
           the python interface described below, i.e. it is a full python script
           (that however requires the so-called <emphasis role="italic">pyMoleCuilder</emphasis> module).</para>
+          <note>The python session will store a file with python commands using named arguments. As some actions have quite
+          a number of arguments, all of them end up in a single function call. This makes it very hazard-prone to mix them up.
+          Therefore, it is <emphasis>strongly</emphasis> recommended to always use named arguments in python scripts
+          when employing MoleCuilder commands.</note>
+          <para>When using named arguments for MoleCuilder commands in Python scripts, remember that dashes ("-") in
+          argument names have been converted to underscores ("_") as the former characters are illegal. Apart from that
+          the argument names resemble exactly the token names as encountered on the command line, e.g.
+          <programlisting>
+          pyMoleCuilder.CommandVerbose(verbose="1")
+          ...
+          </programlisting>
+          where the keyword argument "verbose" is for the Action that changes MoleCuilder's output verbosity. Also,
+          you see that arguments are always given as string.
+          </para>
         </section>
         <section xml:id="sessions.load-session">
@@ -3058 +3072 @@
       <para>Therefore, more complex python scripts need to be called with
       python and a set PYTHONPATH as described above.</para>
+          <note>It is <emphasis>strongly</emphasis> recommended to always use named arguments in python scripts
+          when employing MoleCuilder commands. As commands tend to have many arguments, it is very easy to mix
+          them up as python is not a strongly typed language.</note>
     </section>
   </chapter>

src/Actions/Action.hpp

@@ -14 +14 @@
 #endif
 
+#include <algorithm>
 #include <iosfwd>
 #include <string>
@@ -24 +25 @@
  */
 #define NOPARAM_DEFAULT BOOST_PP_NIL
+
+namespace MoleCuilder {
+  //!> helps normalizing Action's tokens for use as Python parameter names
+#ifdef HAVE_INLINE
+  inline
+#endif
+  std::string normalizeToken(std::string _token) {
+    std::replace(_token.begin(), _token.end(), '-', '_');
+    return _token;
+  }
+} /* namespace MoleCuilder */
 
 /** Nicely visible short-hand for push a status message

src/Actions/Action_impl_pre.hpp

@@ -173 +173 @@
     output << \
     BOOST_PP_IF(n, ", ", "") \
+    << normalizeToken( BOOST_PP_SEQ_ELEM(n, paramtokens) ) \
+    << "=" \
     << "\"" << params. \
         BOOST_PP_SEQ_ELEM(n, paramreferences) \
-        .getAsStringUnvalidated() \
-    << "\"";
+          .getAsStringUnvalidated() \
+    << "\""; \
 
 // print an initialiser list, i.e. "var( token, valid (,default) )(,)"

src/Actions/Action_impl_python.hpp

@@ -77 +77 @@
   BOOST_PP_COMMA_IF(n) \
   boost::python::arg( \
-  BOOST_PP_SEQ_ELEM(n, STRINGLIST) \
+                  MoleCuilder::normalizeToken( BOOST_PP_SEQ_ELEM(n, STRINGLIST) ).c_str() \
   ) \
   = \
@@ -92 +92 @@
   BOOST_PP_COMMA_IF(n) \
   boost::python::arg( \
-  BOOST_PP_SEQ_ELEM(n, STRINGLIST) \
+                  MoleCuilder::normalizeToken( BOOST_PP_SEQ_ELEM(n, STRINGLIST) ).c_str() \
   )
 

src/Actions/MakroAction_impl_pre.hpp

@@ -165 +165 @@
     output << \
     BOOST_PP_IF(n, ", ", "") \
+          << normalizeToken( BOOST_PP_SEQ_ELEM(n, paramtokens) ) \
+          << "=" \
     << "\"" << params. \
         BOOST_PP_SEQ_ELEM(n, paramreferences) \

src/Atom/atom_atominfo.cpp

@@ -191 +191 @@
 {
   OBSERVE;
-  NOTIFY(AtomObservable::PositionChanged);
   VectorTrajectory_t::iterator iter = AtomicPosition.find(_step);
   if (iter !=  AtomicPosition.end()) {
     iter->second[i] = value;
   } else {
+    NOTIFY(TrajectoryChanged);
     Vector newPos;
     newPos[i] = value;
@@ -206 +206 @@
         +" present after all?");
   }
+  if (WorldTime::getTime() == _step)
+    NOTIFY(AtomObservable::PositionChanged);
 }
 
@@ -278 +280 @@
     iter->second = _newvelocity;
   } else {
+    NOTIFY(TrajectoryChanged);
 #ifndef NDEBUG
     std::pair<VectorTrajectory_t::iterator, bool> inserter =
@@ -320 +323 @@
     iter->second = _newforce;
   } else {
+    NOTIFY(TrajectoryChanged);
 #ifndef NDEBUG
     std::pair<VectorTrajectory_t::iterator, bool> inserter =

src/Parser/TremoloParser.cpp

@@ -510 +510 @@
       << currentAtom->GetTrueFather()->getId() << " at time step " << _timestep);
 
+  // note down default precision
+  std::streamsize defaultprecision=file->precision();
+  std::streamsize highprecision=10;
+
   for (usedFields_t::iterator it = usedFields_save.begin(); it != usedFields_save.end(); it++) {
     currentField = knownKeys[it->substr(0, it->find("="))];
@@ -516 +520 @@
         // for the moment, assume there are always three dimensions
         LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << currentAtom->getPositionAtStep(_timestep));
+        file->precision(highprecision);
         *file << currentAtom->atStep(0, _timestep) << "\t";
         *file << currentAtom->atStep(1, _timestep) << "\t";
         *file << currentAtom->atStep(2, _timestep) << "\t";
+        file->precision(defaultprecision);
         break;
       case TremoloKey::u :
         // for the moment, assume there are always three dimensions
         LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << currentAtom->getAtomicVelocityAtStep(_timestep));
+        file->precision(highprecision);
         *file << currentAtom->getAtomicVelocityAtStep(_timestep)[0] << "\t";
         *file << currentAtom->getAtomicVelocityAtStep(_timestep)[1] << "\t";
         *file << currentAtom->getAtomicVelocityAtStep(_timestep)[2] << "\t";
+        file->precision(defaultprecision);
         break;
       case TremoloKey::F :
         // for the moment, assume there are always three dimensions
         LOG(3, "Writing for type " << knownKeyNames[currentField] << ": " << currentAtom->getAtomicForceAtStep(_timestep));
+        file->precision(highprecision);
         *file << currentAtom->getAtomicForceAtStep(_timestep)[0] << "\t";
         *file << currentAtom->getAtomicForceAtStep(_timestep)[1] << "\t";
         *file << currentAtom->getAtomicForceAtStep(_timestep)[2] << "\t";
+        file->precision(defaultprecision);
         break;
       case TremoloKey::type :

src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp

@@ -89 +89 @@
 QtObservedAtom::AtomPositionChannels(1, AtomObservable::PositionChanged);
 const Observable::channels_t
+QtObservedAtom::AtomVelocityChannels(1, AtomObservable::VelocityChanged);
+const Observable::channels_t
+QtObservedAtom::AtomForceChannels(1, AtomObservable::ForceChanged);
+const Observable::channels_t
 QtObservedAtom::AtomSelectedChannels(1, AtomObservable::SelectionChanged);
 
@@ -124 +128 @@
   boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[AtomName])->noteCallBackIsGone();
   boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[AtomPosition])->noteCallBackIsGone();
+  boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[AtomVelocity])->noteCallBackIsGone();
+  boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[AtomForce])->noteCallBackIsGone();
   boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[AtomSelected])->noteCallBackIsGone();
 
@@ -215 +221 @@
 inline
 #endif
+Vector QtObservedAtom::updateVelocity(
+    const atom &_atom)
+{
+  return _atom.getAtomicVelocity();
+}
+
+#ifdef HAVE_INLINE
+inline
+#endif
+Vector QtObservedAtom::updateForce(
+    const atom &_atom)
+{
+  return _atom.getAtomicForce();
+}
+
+#ifdef HAVE_INLINE
+inline
+#endif
 bool QtObservedAtom::updateSelected(
     const atom &_atom)
@@ -269 +293 @@
     boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(
         ObservedValues[AtomPosition])->forceUpdate();
+    boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(
+        ObservedValues[AtomVelocity])->forceUpdate();
+    boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(
+        ObservedValues[AtomForce])->forceUpdate();
     boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(
         ObservedValues[MoleculeRef])->forceUpdate();
     // then tell Qt part about updates
     emit positionChanged();
+    emit velocityChanged();
+    emit forceChanged();
     emit moleculeChanged();
   } else {
@@ -296 +326 @@
       case AtomObservable::PositionChanged:
         emit positionChanged();
+        break;
+      case AtomObservable::VelocityChanged:
+        emit velocityChanged();
+        break;
+      case AtomObservable::ForceChanged:
+        emit forceChanged();
         break;
       case AtomObservable::SelectionChanged:
@@ -362 +398 @@
   const boost::function<Vector ()> AtomPositionUpdater(
       boost::bind(&QtObservedAtom::updatePosition, boost::cref(*_atomref)));
+  const boost::function<Vector ()> AtomVelocityUpdater(
+      boost::bind(&QtObservedAtom::updateVelocity, boost::cref(*_atomref)));
+  const boost::function<Vector ()> AtomForceUpdater(
+      boost::bind(&QtObservedAtom::updateForce, boost::cref(*_atomref)));
   const boost::function<bool ()> AtomSelectedUpdater(
       boost::bind(&QtObservedAtom::updateSelected, boost::cref(*_atomref)));
@@ -401 +441 @@
       AtomPositionUpdater(),
       AtomPositionChannels,
+      _subjectKilled);
+  _ObservedValues[AtomVelocity] = new ObservedValue_wCallback<Vector, ObservedValue_Index_t>(
+      _atomref,
+      AtomVelocityUpdater,
+      "AtomVelocity_"+toString(_id),
+      AtomVelocityUpdater(),
+      AtomVelocityChannels,
+      _subjectKilled);
+  _ObservedValues[AtomForce] = new ObservedValue_wCallback<Vector, ObservedValue_Index_t>(
+      _atomref,
+      AtomForceUpdater,
+      "AtomForce_"+toString(_id),
+      AtomForceUpdater(),
+      AtomForceChannels,
       _subjectKilled);
   _ObservedValues[AtomSelected] = new ObservedValue_wCallback<bool, ObservedValue_Index_t>(
@@ -426 +480 @@
   delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[AtomName]);
   delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[AtomPosition]);
+  delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[AtomVelocity]);
+  delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[AtomForce]);
   delete boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(_ObservedValues[AtomSelected]);
   delete boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(_ObservedValues[MoleculeRef]);
@@ -463 +519 @@
 }
 
+const Vector& QtObservedAtom::getAtomVelocity() const
+{
+  return boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[AtomVelocity])->get();
+}
+
+const Vector& QtObservedAtom::getAtomForce() const
+{
+  return boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[AtomForce])->get();
+}
+
 const bool QtObservedAtom::getAtomSelected() const
 {

src/UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp

@@ -136 +136 @@
   const Vector& getAtomPosition() const;
 
+  /** Getter to atom velocity contained in \a ObservedValues.
+   *
+   * \return atom's velocity
+   */
+  const Vector& getAtomVelocity() const;
+
+  /** Getter to atom force contained in \a ObservedValues.
+   *
+   * \return atom's force
+   */
+  const Vector& getAtomForce() const;
+
   /** Getter to the observed state of the associated molecule.
    *
@@ -155 +167 @@
   void nameChanged();
   void positionChanged();
+  void velocityChanged();
+  void forceChanged();
   void atomRemoved();
   void selectedChanged();
@@ -174 +188 @@
   static std::string updateName(const atom &_atom);
   static Vector updatePosition(const atom &_atom);
+  static Vector updateVelocity(const atom &_atom);
+  static Vector updateForce(const atom &_atom);
   static bool updateSelected(const atom &_atom);
 
@@ -188 +204 @@
     //!> contains the current atom position
     AtomPosition,
+    //!> contains the current atom velocity
+    AtomVelocity,
+    //!> contains the current atom force
+    AtomForce,
     //!> contains the current atom's selection status
     AtomSelected,
@@ -253 +273 @@
   //!> list of channels when position needs to update
   static const Observable::channels_t AtomPositionChannels;
+  //!> list of channels when velocity needs to update
+  static const Observable::channels_t AtomVelocityChannels;
+  //!> list of channels when force needs to update
+  static const Observable::channels_t AtomForceChannels;
   //!> list of channels when selection needs to update
   static const Observable::channels_t AtomSelectedChannels;

src/UIElements/Qt4/QtMainWindow.hpp

@@ -32 +32 @@
 class QtMoleculeList;
 class QtShapeController;
+class QtTimeLine;
 class StringView;
 class GLWorldView;
@@ -38 +39 @@
 class QtToolBar;
 class QCloseEvent;
-class QSlider;
 
 class QtObservedInstanceBoard;
@@ -70 +70 @@
   QtMenu<QMenuBar> *MainMenu;
   QtToolBar *toolbar;
-  QSlider *timeline;
+  QtTimeLine *timeline;
   QtLogBox *logBox;
   QtLogBox *errorlogBox;

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp

@@ -61 +61 @@
 QGLMaterial *GLMoleculeObject::m_selectionMaterial = NULL;
 QGLMaterial *GLMoleculeObject::m_selectionBoxMaterial = NULL;
+QGLMaterial *GLMoleculeObject::m_velocityMaterial = NULL;
+QGLMaterial *GLMoleculeObject::m_forceMaterial = NULL;
 
 QGLSceneNode *GLMoleculeObject::meshEmpty[GLMoleculeObject::DETAILTYPES_MAX];
 QGLSceneNode *GLMoleculeObject::meshSphere[GLMoleculeObject::DETAILTYPES_MAX];
 QGLSceneNode *GLMoleculeObject::meshCylinder[GLMoleculeObject::DETAILTYPES_MAX];
+QGLSceneNode *GLMoleculeObject::meshArrow[GLMoleculeObject::DETAILTYPES_MAX];
 
 double GLMoleculeObject::detailMinDistance[GLMoleculeObject::DETAILTYPES_MAX] = {0, 15, 30, 42};
@@ -309 +312 @@
     m_selectionBoxMaterial->setEmittedLight( QColor(155, 50, 50) );
   }
+  if (!m_velocityMaterial){
+    m_velocityMaterial = new QGLMaterial(NULL);
+    QColor colorvelocity(50,50,255,255);
+    m_velocityMaterial->setColor(colorvelocity);
+  }
+  if (!m_forceMaterial){
+    m_forceMaterial = new QGLMaterial(NULL);
+    QColor colorforce(50,255,50,255);
+    m_forceMaterial->setColor(colorforce);
+  }
 }
 

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp

@@ -108 +108 @@
    static QGLSceneNode *meshSphere[DETAILTYPES_MAX];
    static QGLSceneNode *meshCylinder[DETAILTYPES_MAX];
+   static QGLSceneNode *meshArrow[DETAILTYPES_MAX];
 
 protected:
@@ -130 +131 @@
    static QGLMaterial *m_selectionMaterial;
    static QGLMaterial *m_selectionBoxMaterial;
+   static QGLMaterial *m_velocityMaterial;
+   static QGLMaterial *m_forceMaterial;
    QGLAbstractEffect *m_effect;
    int m_objectId;

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp

@@ -50 +50 @@
 #include "Element/element.hpp"
 #include "Element/periodentafel.hpp"
+#include "LinearAlgebra/Line.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp"
@@ -57 +58 @@
 GLMoleculeObject_atom::GLMoleculeObject_atom(
     QGLSceneNode *mesh[],
+    QGLSceneNode *mesharrow[],
     QObject *parent,
     QtObservedAtom::ptr &_ObservedAtom) :
   GLMoleculeObject(mesh, parent),
+  GLMoleculeObjectVelocity(mesharrow, this),
+  GLMoleculeObjectForce(mesharrow, this),
   ObservedAtom(_ObservedAtom)
 {
@@ -69 +73 @@
   setObjectId(_id);
   resetPosition();
+  resetVelocity();
+  resetForce();
   resetElement();
+
+  GLMoleculeObjectVelocity.setMaterial(GLMoleculeObject::m_velocityMaterial);
+  GLMoleculeObjectForce.setMaterial(GLMoleculeObject::m_forceMaterial);
 
   m_selected = ObservedAtom->getAtomSelected();
@@ -77 +86 @@
   connect( ObservedAtom.get(), SIGNAL(elementChanged()), this, SLOT(resetElement()));
   connect( ObservedAtom.get(), SIGNAL(positionChanged()), this, SLOT(resetPosition()));
+  connect( ObservedAtom.get(), SIGNAL(velocityChanged()), this, SLOT(resetVelocity()));
+  connect( ObservedAtom.get(), SIGNAL(forceChanged()), this, SLOT(resetForce()));
   connect( ObservedAtom.get(), SIGNAL(selectedChanged()), this, SLOT(resetSelected()));
 }
@@ -95 +106 @@
 }
 
+static void setArrow(
+    const Vector &_position,
+    const Vector &_arrow,
+    const double _offset,
+    GLMoleculeObject &_obj)
+{
+  // set position (cylinder offset is in its barymetric center)
+  Vector OneFourth(_position + (_offset/_arrow.Norm()+.75) * _arrow);
+  _obj.setPosition(QVector3D(OneFourth[0], OneFourth[1], OneFourth[2]));
+}
+
 void GLMoleculeObject_atom::resetPosition()
 {
@@ -100 +122 @@
   LOG(4, "INFO: GLMoleculeObject_atom::resetPosition() - new position is "+toString(Position)+".");
   setPosition(QVector3D(Position[0], Position[1], Position[2]));
+  setArrow(Position, 10.*ObservedAtom->getAtomVelocity(), scaleX(), GLMoleculeObjectVelocity);
+  setArrow(Position, 10.*ObservedAtom->getAtomForce(), scaleX(), GLMoleculeObjectForce);
+}
+
+static void alignArrow(
+    const Vector &_arrow,
+    GLMoleculeObject &_obj)
+{
+  if (_arrow.IsZero()) {
+    _obj.setScaleZ(0.);
+    return;
+  }
+  // calculate position
+  Vector Z(unitVec[2]); // cylinder are initially aligned along the Z axis
+  Vector b;
+  Vector OtherAxis;
+  double alpha;
+  // construct rotation axis
+  b = -1.*_arrow;
+  b.VectorProduct(Z);
+  Line axis(zeroVec, b);
+  // calculate rotation angle
+  alpha = _arrow.Angle(Z);
+  // construct other axis to check right-hand rule
+  OtherAxis = b;
+  OtherAxis.VectorProduct(Z);
+  // assure right-hand rule for the rotation
+  if (_arrow.ScalarProduct(OtherAxis) < MYEPSILON)
+    alpha = M_PI-alpha;
+  // check
+  Vector a_rotated = axis.rotateVector(_arrow, alpha);
+  LOG(5, "DEBUG: Aligning arrow " << _arrow << " to " << a_rotated
+      << " around " << b << " by " << alpha/M_PI*180. << ".");
+
+  _obj.setScaleZ(10.*_arrow.Norm());
+  _obj.setRotationVector(QVector3D(b[0], b[1], b[2]));
+  _obj.setRotationAngle(alpha/M_PI*180.);
+}
+
+void GLMoleculeObject_atom::resetVelocity()
+{
+  const Vector Velocity = ObservedAtom->getAtomVelocity();
+  LOG(4, "INFO: GLMoleculeObject_atom::resetVelocity() - new velocity is "+toString(Velocity)+".");
+  alignArrow(Velocity, GLMoleculeObjectVelocity);
+//  GLMoleculeObjectForce.setScaleZ(Velocity.Norm());
+}
+
+void GLMoleculeObject_atom::resetForce()
+{
+  const Vector Force = ObservedAtom->getAtomForce();
+  LOG(4, "INFO: GLMoleculeObject_atom::resetForce() - new force is "+toString(Force)+".");
+  alignArrow(Force, GLMoleculeObjectForce);
+//  GLMoleculeObjectForce.setScaleZ(Force.Norm());
 }
 
@@ -144 +219 @@
   // call old hook to do the actual paining
   GLMoleculeObject::draw(painter, cameraPlane);
+  GLMoleculeObjectVelocity.draw(painter, cameraPlane);
+  GLMoleculeObjectForce.draw(painter, cameraPlane);
 }
 

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp

@@ -34 +34 @@
   GLMoleculeObject_atom(
       QGLSceneNode *mesh[],
+      QGLSceneNode *mesharrow[],
       QObject *parent,
       QtObservedAtom::ptr &_ObservedAtom
@@ -46 +47 @@
   void resetElement();
   void resetPosition();
+  void resetVelocity();
+  void resetForce();
   void resetSelected();
 
@@ -58 +61 @@
 
 private:
+  //!> internal GLMoleculeObject to represent the atom's velocity as an arrow
+  GLMoleculeObject GLMoleculeObjectVelocity;
+  //!> internal GLMoleculeObject to represent the atom's force as an arrow
+  GLMoleculeObject GLMoleculeObjectForce;
+
   //!> current list of bonds to compare new onw against for changes
   QtObservedAtom::ListOfBonds_t ListOfBonds;

src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp

@@ -154 +154 @@
   int sphereDetails[] = {5, 3, 2, 0};
   int cylinderDetails[] = {16, 8, 6, 3};
+  int arrowDetails[] = {8, 5, 3, 0};
   for (int i=0;i<GLMoleculeObject::DETAILTYPES_MAX;i++){
     QGLBuilder emptyBuilder;
@@ -165 +166 @@
     GLMoleculeObject::meshCylinder[i] = cylinderBuilder.finalizedSceneNode();
     GLMoleculeObject::meshCylinder[i]->setOption(QGLSceneNode::CullBoundingBox, true);
+    {
+      QGLBuilder builderCyl;
+      builderCyl << QGLCylinder(.15,.15,1.6,arrowDetails[i]);
+      QGLSceneNode *cyl = builderCyl.finalizedSceneNode();
+      QGLBuilder builderCone;
+      builderCone << QGLCylinder(0,.4,0.4,arrowDetails[i]);
+      QGLSceneNode *cone = builderCone.finalizedSceneNode();
+      {
+        QMatrix4x4 mat;
+        mat.translate(0.0f, 0.0f, 1.0f);
+        cone->setLocalTransform(mat);
+      }
+      GLMoleculeObject::meshArrow[i] = new QGLSceneNode(this);
+      GLMoleculeObject::meshArrow[i]->addNode(cyl);
+      GLMoleculeObject::meshArrow[i]->addNode(cone);
+    }
+    GLMoleculeObject::meshArrow[i]->setOption(QGLSceneNode::CullBoundingBox, true);
   }
   connect(board, SIGNAL(moleculeInserted(QtObservedMolecule::ptr)),
@@ -279 +297 @@
     atomObject = new GLMoleculeObject_atom(
             GLMoleculeObject::meshSphere,
+            GLMoleculeObject::meshArrow,
             parent,
             _atom);

src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp

@@ -93 +93 @@
 //  connect(this, SIGNAL(TimeChanged()), worldscene, SIGNAL(updated()));
   connect(worldscene, SIGNAL(changeOccured()), this, SLOT(changeSignalled()));
-  connect(worldscene, SIGNAL(changed()), this, SIGNAL(changed()));
+  connect(this, SIGNAL(changed()), this, SLOT(changeSignalled()));
   connect(worldscene, SIGNAL(hoverChanged(const atomId_t)), this, SLOT(sceneHoverSignalled(const atomId_t)));
   connect(worldscene, SIGNAL(hoverChanged(const moleculeId_t, int)), this, SLOT(sceneHoverSignalled(const moleculeId_t, int)));
   //connect(this, SIGNAL(changed()), this, SLOT(updateGL()));
-  connect(this, SIGNAL(changed()), this, SLOT(sceneChangeSignalled()));
+  connect(worldscene, SIGNAL(changed()), this, SLOT(sceneChangeSignalled()));
   connect(this, SIGNAL(moleculesVisibilityChanged(ObservedValue_Index_t,bool)),
       worldscene, SLOT(moleculesVisibilityChanged(ObservedValue_Index_t,bool)));
@@ -104 +104 @@
   WorldTime::getInstance().signOn(this, WorldTime::TimeChanged);
   AtomObserver::getInstance().signOn(this, AtomObservable::PositionChanged);
+  AtomObserver::getInstance().signOn(this, AtomObservable::VelocityChanged);
+  AtomObserver::getInstance().signOn(this, AtomObservable::ForceChanged);
 
   ShapeRegistry::getInstance().signOn(this);
@@ -124 +126 @@
   WorldTime::getInstance().signOff(this, WorldTime::TimeChanged);
   AtomObserver::getInstance().signOff(this, AtomObservable::PositionChanged);
+  AtomObserver::getInstance().signOff(this, AtomObservable::VelocityChanged);
+  AtomObserver::getInstance().signOff(this, AtomObservable::ForceChanged);
   ShapeRegistry::getInstance().signOff(this);
   ShapeRegistry::getInstance().signOff(this, ShapeRegistry::ShapeInserted);
@@ -341 +345 @@
       observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that WorldTime's time has changed.";
 #endif
+        needsRedraw = false;
         emit changed();
         emit TimeChanged();
@@ -353 +358 @@
       case ShapeRegistry::ShapeInserted:
       {
+        needsRedraw = false;
         emit ShapeAdded(ShapeRegistry::getInstance().lastChanged()->getName());
         break;
@@ -358 +364 @@
       case ShapeRegistry::ShapeRemoved:
       {
+        needsRedraw = false;
         emit ShapeRemoved(ShapeRegistry::getInstance().lastChanged()->getName());
         break;
@@ -363 +370 @@
       case ShapeRegistry::SelectionChanged:
       {
+        needsRedraw = false;
         worldscene->updateSelectedShapes();
         break;
@@ -375 +383 @@
 void GLWorldView::checkChanges()
 {
+  needsRedraw = false;
   updateGL();
-  needsRedraw = false;
 }
 
@@ -385 +393 @@
   setdreiBeinStatus(!status);
   // realize
-  updateGL();
   needsRedraw = true;
+  emit changed();
 }
 
@@ -403 +411 @@
   setDomainStatus(!status);
   // realize
-  updateGL();
   needsRedraw = true;
+  emit changed();
 }
 
@@ -417 +425 @@
 void GLWorldView::sceneChangeSignalled()
 {
-  if (!needsRedraw){
+  if (needsRedraw){
     redrawTimer->singleShot(0, this, SLOT(checkChanges()));
     needsRedraw = true;
@@ -432 +440 @@
 void GLWorldView::paintGL(QGLPainter *painter)
 {
-  if (changesPresent) {
+  if (changesPresent)
     initializeGL(painter);
-    changesPresent = false;
-  }
 
   QVector3D cameraDir = camera()->center() - camera()->eye();
@@ -492 +498 @@
 {
   changesPresent = true;
+  updateGL();
 }
 
@@ -548 +555 @@
   setStereoType(QGLView::Hardware);
   camera()->setEyeSeparation(0.0);
-  updateGL();
+  emit changed();
 }
 
@@ -555 +562 @@
   setStereoType(QGLView::Hardware);
   camera()->setEyeSeparation(defaultEyeSeparation);
-  updateGL();
+  emit changed();
 }
 
@@ -562 +569 @@
   setStereoType(QGLView::LeftRight);
   camera()->setEyeSeparation(defaultEyeSeparation);
-  updateGL();
+  emit changed();
 }
 
@@ -569 +576 @@
   setStereoType(QGLView::RightLeft);
   camera()->setEyeSeparation(defaultEyeSeparation);
-  updateGL();
+  emit changed();
 }
 
@@ -576 +583 @@
   setStereoType(QGLView::TopBottom);
   camera()->setEyeSeparation(defaultEyeSeparation);
-  updateGL();
+  emit changed();
 }
 
@@ -583 +590 @@
   setStereoType(QGLView::BottomTop);
   camera()->setEyeSeparation(defaultEyeSeparation);
-  updateGL();
+  emit changed();
 }
 
@@ -590 +597 @@
   setStereoType(QGLView::RedCyanAnaglyph);
   camera()->setEyeSeparation(defaultEyeSeparation);
-  updateGL();
+  emit changed();
 }
 
@@ -714 +721 @@
 void GLWorldView::sceneHoverSignalled(const atomId_t _id)
 {
+  needsRedraw = true;
+  emit changed();
   emit hoverChanged(_id);
 }
@@ -719 +728 @@
 void GLWorldView::sceneHoverSignalled(const moleculeId_t _id, int _i)
 {
+  needsRedraw = true;
+  emit changed();
   emit hoverChanged(_id, _i);
 }

src/UIElements/Views/Qt4/QtInfoBox.cpp

@@ -65 +65 @@
 
   setMinimumWidth(200);
-  setMinimumHeight(220);
+  setMinimumHeight(350);
 
   connect(timer, SIGNAL(timeout()), this, SLOT(timerTimeout()));
@@ -220 +220 @@
   addInfo(this, "Position y", QString(toString(atomRef->getAtomPosition()[1]).c_str()));
   addInfo(this, "Position z", QString(toString(atomRef->getAtomPosition()[2]).c_str()));
+  addInfo(this, "Velocity x", QString(toString(atomRef->getAtomVelocity()[0]).c_str()));
+  addInfo(this, "Velocity y", QString(toString(atomRef->getAtomVelocity()[1]).c_str()));
+  addInfo(this, "Velocity z", QString(toString(atomRef->getAtomVelocity()[2]).c_str()));
+  addInfo(this, "Force x", QString(toString(atomRef->getAtomForce()[0]).c_str()));
+  addInfo(this, "Force y", QString(toString(atomRef->getAtomForce()[1]).c_str()));
+  addInfo(this, "Force z", QString(toString(atomRef->getAtomForce()[2]).c_str()));
 }
 

src/UIElements/Views/Qt4/QtTimeLine.cpp

@@ -47 +47 @@
 
 QtTimeLine::QtTimeLine(QWidget * _parent) :
-    QSlider (Qt::Horizontal, _parent),
+    QWidget(_parent),
     Observer("QtTimeLine"),
     atomobserver_enlisted(false),
     worldtime_enlisted(false),
-    WorldTime_change(false)
+    SetWorldTime_called(false)
 {
+  slider = new QSlider(Qt::Horizontal, this);
   // set initial values
-  QSlider::setMinimum(0);
-  QSlider::setMaximum(0);
-  WorldTime_change = true;
-  QSlider::setValue(0);
-  QSlider::setTickInterval(1);
-  QSlider::setSingleStep(1);
-  QSlider::setTracking(true);
+  slider->setMinimum(0);
+  slider->setMaximum(0);
+  slider->setValue(0);
+  slider->setTickInterval(1);
+  slider->setSingleStep(1);
+  slider->setTracking(true);
+
+  spinbox = new QSpinBox(this);
+  spinbox->setMinimum(0);
+  spinbox->setMaximum(0);
+  spinbox->setValue(0);
+
+  layout = new QHBoxLayout(this);
+  layout->addWidget(slider);
+  layout->addWidget(spinbox);
 
   // sign on to observable
@@ -69 +78 @@
 
   // connect to QSlider's valueChanged() signal
-  bool result = connect(this,SIGNAL(valueChanged(int)),this,SLOT(StepUpdate(int)), Qt::DirectConnection);
+  bool result = connect(slider,SIGNAL(valueChanged(int)),this,SLOT(StepUpdate(int)));
+  result = result && connect(spinbox,SIGNAL(valueChanged(int)),this,SLOT(StepUpdate(int)));
   if (!result)
     ELOG(0, "Could not connect to QSlider::valueChanged.");
@@ -86 +96 @@
   boost::recursive_mutex::scoped_lock lock(refill_mutex);
 
-  QSlider::paintEvent(event);
+//  layout->paintEvent(event);
 }
 
@@ -111 +121 @@
 
   if (static_cast<WorldTime *>(publisher) == WorldTime::getPointer()) {
+    SetWorldTime_called = false;
     const int timestep = WorldTime::getTime();
     // check whether we are beyond maximum
-    if (timestep > QSlider::maximum())
-      QSlider::setMaximum(timestep);
+    if (timestep > slider->maximum()) {
+      slider->setMaximum(timestep);
+      spinbox->setMaximum(timestep);
+    }
     // set slider position to new time step
-    WorldTime_change = true;
-    QSlider::setValue( timestep );
+    slider->setValue( timestep );
+    spinbox->setValue( timestep );
   } else
     //if (static_cast<AtomObserver *>(publisher) == AtomObserver::getPointer())
@@ -124 +137 @@
     const atom *_atom = dynamic_cast<const atom *>(publisher);
     const int MaxTrajectory = _atom->getTrajectorySize()-1;
-    if (MaxTrajectory > QSlider::maximum())
-      QSlider::setMaximum(MaxTrajectory);
+    if (MaxTrajectory > slider->maximum()) {
+      slider->setMaximum(MaxTrajectory);
+      spinbox->setMaximum(MaxTrajectory);
+    }
   }
 }
@@ -133 +148 @@
   boost::recursive_mutex::scoped_lock lock(refill_mutex);
 
-  if (WorldTime_change)
-    WorldTime_change = false;
-  else
-    MoleCuilder::WorldSetWorldTime(position);
+  if (!SetWorldTime_called) {
+    if (WorldTime::getTime() != (unsigned int)position) {
+      SetWorldTime_called = true;
+      MoleCuilder::WorldSetWorldTime(position);
+    }
+  }
 }

src/UIElements/Views/Qt4/QtTimeLine.hpp

@@ -14 +14 @@
 #endif
 
+#include <QtGui/QHBoxLayout>
 #include <QtGui/QSlider>
+#include <QtGui/QSpinBox>
 
 #include <boost/thread/recursive_mutex.hpp>
@@ -20 +22 @@
 #include "CodePatterns/Observer/Observer.hpp"
 
-class QtTimeLine : public QSlider, public Observer
+class QtTimeLine : public QWidget, public Observer
 {
   Q_OBJECT
@@ -42 +44 @@
   //!> whether WorldTime knows about us or not
   bool worldtime_enlisted;
-  //!> states whether value was set by observing WorldTime (and not by slider)
-  bool WorldTime_change;
+
+  QSlider *slider;
+  QSpinBox *spinbox;
+  QHBoxLayout *layout;
+
+  //!> states whether we are expecting a notification from the worldtime
+  bool SetWorldTime_called;
 
   mutable boost::recursive_mutex refill_mutex;

tests/Python/AllActions/moltest.py

@@ -39 +39 @@
 def ParseParameters(docstring):
     result = []
-    params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
+    params = re.findall(r'\(str\)([-_a-zA-Z]*)', docstring)
 
     for param in params:

tests/Python/AllActions/moltest_check.py

@@ -24 +24 @@
 def CheckParameters(docstring):
     result = 0
-    params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
+    params = re.findall(r'\(str\)([-_a-zA-Z]*)', docstring)
 
     for param in params:

tests/Python/AllActions/options.dat

@@ -1 +1 @@
 #key    value
-add-atom        "1"
-add-empty-boundary      "5,5,5"
-Alignment-Axis  "0,0,1"
-angle-x "0."
-angle-x "0"
-angle-y "0."
-angle-y "0"
-angle-z "0 "
-angle-z "0."
-angle-z "0"
+add_atom        "1"
+add_empty_boundary      "5,5,5"
+Alignment_Axis  "0,0,1"
+angle_x "0."
+angle_x "0"
+angle_y "0."
+angle_y "0"
+angle_z "0 "
+angle_z "0."
+angle_z "0"
 axis    "0 0 1"
 axis    "0 1 0"
 axis    "1 2 1"
-bin-end "10"
-bin-end "20"
-bin-end "359"
-bin-end "359.5"
-bin-end "5"
-bin-output-file "bin_output-10.csv"
-bin-output-file "bin_output-20.csv"
-bin-output-file "bin_output-5.csv"
-bin-output-file "bin_output.csv"
-bin-output-file "emptybox_histogram.dat"
-bin-output-file "hydrogenbox_histogram.dat"
-bin-output-file "waterbox_histogram.dat"
-bin-output-file "waterbox-mirrored_histogram.dat"
-bin-start       "0"
-bin-start       "-0.5"
-bin-start       "10"
-bin-start       "5"
-bin-width       "1."
-bond-degree     "1"
-bond-file       "bond.dat"
+bin_end "10"
+bin_end "20"
+bin_end "359"
+bin_end "359.5"
+bin_end "5"
+bin_output_file "bin_output-10.csv"
+bin_output_file "bin_output-20.csv"
+bin_output_file "bin_output-5.csv"
+bin_output_file "bin_output.csv"
+bin_output_file "emptybox_histogram.dat"
+bin_output_file "hydrogenbox_histogram.dat"
+bin_output_file "waterbox_histogram.dat"
+bin_output_file "waterbox-mirrored_histogram.dat"
+bin_start       "0"
+bin_start       "-0.5"
+bin_start       "10"
+bin_start       "5"
+bin_width       "1."
+bond_degree     "1"
+bond_file       "bond.dat"
 bondside        "1"
-bond-table      "table.dat"
-calculate-bounding-box  ""
-calculate-molar-mass    ""
+bond_table      "table.dat"
+calculate_bounding_box  ""
+calculate_molar_mass    ""
 center  "10. 10. 10."
-center-in-box   "10 0 0 10 0 10"
-change-bond-angle       "100."
-change-box      "10 0 0 10 0 10"
-change-element  "1"
-change-molname  "water"
-convex-envelope "50."
-convex-file     "convexfile"
+center_in_box   "10 0 0 10 0 10"
+change_bond_angle       "100."
+change_box      "10 0 0 10 0 10"
+change_element  "1"
+change_molname  "water"
+convex_envelope "50."
+convex_file     "convexfile"
 coordinates     "1,0,0"
-copy-molecule   "0"
+copy_molecule   "0"
 count   "12"
-create-micelle  "200"
-damping-factor  "0.5"
-default-molname "molname"
+create_micelle  "200"
+damping_factor  "0.5"
+default_molname "molname"
 deltat  "0.01"
 density "1.0"
-depth-first-search      "2."
-dipole-angular-correlation      "H2O"
+depth_first_search      "2."
+dipole_angular_correlation      "H2O"
 distance        "1.55"
 distances       "3.1 3.1 3.1"
 distances       "3.1 3.1 3.1"
-distance-to-boundary    "1."
-distance-to-molecule    "1.5"
-distance-to-molecule    "2.1"
-distance-to-vector      "named_vector"
-domain-position "0.  0. 0."
-domain-position "0 0 0"
-domain-position "10. 10. 10."
+distance_to_boundary    "1."
+distance_to_molecule    "1.5"
+distance_to_molecule    "2.1"
+distance_to_vector      "named_vector"
+domain_position "0.  0. 0."
+domain_position "0 0 0"
+domain_position "10. 10. 10."
 DoCyclesFull    "0"
 DoLongrange     "0"
@@ -73 +73 @@
 DoSmearElectronicCharges        "0"
 DoValenceOnly   "0"
-element-db      "./"
+element_db      "./"
 elements        "1"
 elements        "1 8"
-end-step        "1"
-enforce-net-zero-charge "0"
+end_step        "1"
+enforce_net_zero_charge "0"
 ExcludeHydrogen "1"
 fastparsing     "1"
 filename        "test.exttypes"
-fill-molecule   "filler.xyz"
-fill-void       "hydrogen.xyz"
-fill-void       "water.data"
-fill-void       "water.xyz"
-forces-file     "test.forces"
-fragment-charges        "1 1"
-fragment-executable     "mpqc"
-fragment-jobs   "Job00.in"
-fragment-molecule       "./"
-fragment-path   "test/"
-fragment-prefix "BondFragment"
-grid-level      "5"
+fill_molecule   "filler.xyz"
+fill_void       "hydrogen.xyz"
+fill_void       "water.data"
+fill_void       "water.xyz"
+forces_file     "test.forces"
+fragment_charges        "1 1"
+fragment_executable     "mpqc"
+fragment_jobs   "Job00.in"
+fragment_molecule       "./"
+fragment_path   "test/"
+fragment_prefix "BondFragment"
+grid_level      "5"
 help    "help"
-id-mapping      "1"
+id_mapping      "1"
 input   "test.data"
-input-to-vector "named_vector"
-inter-order     "2"
-interpolation-degree    "5"
-interpolation-steps     "9"
-keep-bondgraph  "1"
-keep-fixed-CenterOfMass "0"
+input_to_vector "named_vector"
+inter_order     "2"
+interpolation_degree    "5"
+interpolation_steps     "9"
+keep_bondgraph  "1"
+keep_fixed_CenterOfMass "0"
 load    "test.data"
-load-session    "test.py"
+load_session    "test.py"
 MaxDistance     "-1"
-max-distance    "0"
-max-meshwidth   "0.3"
-mesh-offset     "0.5,0.5,0.5"
-mesh-size       "10,10,10"
-min-distance    "1."
-mirror-atoms    "1.,1.,1."
-molecule-by-id  "0"
-near-field-cells        "3"
-nonconvex-envelope      "25"
-nonconvex-file  "NonConvexEnvelope"
-nonconvex-file  "nonconvexfile"
+max_distance    "0"
+max_meshwidth   "0.3"
+mesh_offset     "0.5,0.5,0.5"
+mesh_size       "10,10,10"
+min_distance    "1."
+mirror_atoms    "1.,1.,1."
+molecule_by_id  "0"
+near_field_cells        "3"
+nonconvex_envelope      "25"
+nonconvex_file  "NonConvexEnvelope"
+nonconvex_file  "nonconvexfile"
 offset  "0"
 offset  "1"
 order   "2"
-output-as       "store.conf"
-output-as       "store.data"
-output-as       "store.pdb"
-output-as       "store.xyz"
-output-as       "test.in"
-output-every-step       "1"
-output-file     "emptybox_values.dat"
-output-file     "hydrogenbox_values.dat"
-output-file     "output-10.csv"
-output-file     "output-20.csv"
-output-file     "output-5.csv"
-output-file     "output.csv"
-output-file     "waterbox-mirrored_values.dat"
-output-file     "waterbox_values.dat"
-output-types    "xyz"
-output-types    "xyz mpqc"
-parse-atom-fragments    "atomfragments.dat"
-parse-fragment-results  "results.dat"
-parse-homologies        "homology.dat"
-parse-particle-parameters       "water.particles"
-parse-potentials        "water.potentials"
-parse-state-files       "1"
-parse-tremolo-potentials        "argon.potentials"
-parse-tremolo-potentials        "tensid.potentials"
-parser-parameters       "mpqc"
-parser-parameters       "psi3"
+output_as       "store.conf"
+output_as       "store.data"
+output_as       "store.pdb"
+output_as       "store.xyz"
+output_as       "test.in"
+output_every_step       "1"
+output_file     "emptybox_values.dat"
+output_file     "hydrogenbox_values.dat"
+output_file     "output-10.csv"
+output_file     "output-20.csv"
+output_file     "output-5.csv"
+output_file     "output.csv"
+output_file     "waterbox-mirrored_values.dat"
+output_file     "waterbox_values.dat"
+output_types    "xyz"
+output_types    "xyz mpqc"
+parse_atom_fragments    "atomfragments.dat"
+parse_fragment_results  "results.dat"
+parse_homologies        "homology.dat"
+parse_particle_parameters       "water.particles"
+parse_potentials        "water.potentials"
+parse_state_files       "1"
+parse_tremolo_potentials        "argon.potentials"
+parse_tremolo_potentials        "tensid.potentials"
+parser_parameters       "mpqc"
+parser_parameters       "psi3"
 periodic        "0"
-plane-offset    "5."
-plane-to-vector "named_vector"
+plane_offset    "5."
+plane_to_vector "named_vector"
 position        "0 0 0"
 position        "0 0 1"
@@ -157 +157 @@
 position        "7.283585982 3.275186040 3.535886037"
 position        "9.78 2.64 2.64"
-position-to-vector      "named_vector"
-potential-charges       "1 1"
-potential-type  "morse"
+position_to_vector      "named_vector"
+potential_charges       "1 1"
+potential_type  "morse"
 radius  "20."
-random-atom-displacement        "0."
-random-molecule-displacement    "0."
-random-number-distribution-parameters   "max=20;"
-random-number-engine-parameters "seed=2;"
-random-perturbation     "0.1"
-remove-geometry "named_vector"
-repeat-box      "1 1 1"
+random_atom_displacement        "0."
+random_molecule_displacement    "0."
+random_number_distribution_parameters   "max=20;"
+random_number_engine_parameters "seed=2;"
+random_perturbation     "0.1"
+remove_geometry "named_vector"
+repeat_box      "1 1 1"
 reset   1
 reverse "0"
-rotate-around-bond      "90."
-rotate-around-origin    "180."
-rotate-around-origin    "20."
-rotate-around-origin    "360."
-rotate-around-origin    "90."
-rotate-around-self      "180."
-rotate-around-self      "180"
-rotate-around-self      "20."
-rotate-around-self      "360."
-rotate-around-self      "90."
-rotate-to-principal-axis-system "0,0,1"
-save-adjacency  "test.adj"
-save-bonds      "test.bond"
-save-atom-fragments     "atomfragments.dat"
-save-fragment-results   "results.dat"
-save-homologies "homology.dat"
-save-particle-parameters        "water.particles"
-save-potentials "water.potentials"
-save-selected-atoms     "testsave.xyz"
-save-selected-atoms-as-exttypes "test.exttypes"
-save-selected-molecules "testsave.xyz"
-save-temperature        "test.ekin"
-scale-box       "0.5 1. 0.9"
-select-atom-by-element  "1"
-select-atom-by-element  "4"
-select-atom-by-id       "0"
-select-atom-by-name     "H1"
-select-atom-by-order    "1"
-select-atoms-inside-cuboid      "10 10 10"
-select-atoms-inside-cuboid      "2 2 2"
-select-atoms-inside-sphere      "0.2"
-select-atoms-inside-sphere      "10"
-select-atoms-inside-sphere      "7."
-select-molecule-by-id   "0"
-select-molecule-by-id   "1"
-select-molecule-by-id   "4"
-select-molecule-by-order        "-1"
-select-molecule-by-order        "1"
-select-molecule-by-order        "-2"
-select-molecule-by-order        "2"
-select-molecules-by-formula     "C2H5(OH)"
-select-molecules-by-formula     "C6H6"
-select-molecules-by-formula     "H2O"
-select-molecules-by-name        "water"
-select-shape-by-name    "sphere2"
-server-address  "127.0.0.1"
-server-port     "1026"
-session-type    "cli"
-set-bond-degree "1"
-set-boundary-conditions "Wrap, Wrap, Wrap"
-set-max-iterations      "10"
-set-parser-parameters   "basis = 4-31G"
-set-parser-parameters   "basis = 4-31G;maxiter=499;theory=CLKS;"
-set-parser-parameters   "maxiter = 499"
-set-parser-parameters   "theory=CLKS"
-set-parser-parameters   "wfn=scf"
-set-parser-parameters   "ref=uhf"
-set-output      "tremolo"
-set-random-number-distribution  "uniform_int"
-set-random-number-engine        "lagged_fibonacci607"
-set-threshold   "1e-6"
-set-tremolo-atomdata    "ATOMDATA type id x=3"
-set-world-time  "10"
-shape-name      "sphere1"
-shape-op        "AND"
-shape-type      "sphere"
+rotate_around_bond      "90."
+rotate_around_origin    "180."
+rotate_around_origin    "20."
+rotate_around_origin    "360."
+rotate_around_origin    "90."
+rotate_around_self      "180."
+rotate_around_self      "180"
+rotate_around_self      "20."
+rotate_around_self      "360."
+rotate_around_self      "90."
+rotate_to_principal_axis_system "0,0,1"
+save_adjacency  "test.adj"
+save_bonds      "test.bond"
+save_atom_fragments     "atomfragments.dat"
+save_fragment_results   "results.dat"
+save_homologies "homology.dat"
+save_particle_parameters        "water.particles"
+save_potentials "water.potentials"
+save_selected_atoms     "testsave.xyz"
+save_selected_atoms_as_exttypes "test.exttypes"
+save_selected_molecules "testsave.xyz"
+save_temperature        "test.ekin"
+scale_box       "0.5 1. 0.9"
+select_atom_by_element  "1"
+select_atom_by_element  "4"
+select_atom_by_id       "0"
+select_atom_by_name     "H1"
+select_atom_by_order    "1"
+select_atoms_inside_cuboid      "10 10 10"
+select_atoms_inside_cuboid      "2 2 2"
+select_atoms_inside_sphere      "0.2"
+select_atoms_inside_sphere      "10"
+select_atoms_inside_sphere      "7."
+select_molecule_by_id   "0"
+select_molecule_by_id   "1"
+select_molecule_by_id   "4"
+select_molecule_by_order        "-1"
+select_molecule_by_order        "1"
+select_molecule_by_order        "-2"
+select_molecule_by_order        "2"
+select_molecules_by_formula     "C2H5(OH)"
+select_molecules_by_formula     "C6H6"
+select_molecules_by_formula     "H2O"
+select_molecules_by_name        "water"
+select_shape_by_name    "sphere2"
+server_address  "127.0.0.1"
+server_port     "1026"
+session_type    "cli"
+set_bond_degree "1"
+set_boundary_conditions "Wrap, Wrap, Wrap"
+set_max_iterations      "10"
+set_parser_parameters   "basis = 4-31G"
+set_parser_parameters   "basis = 4-31G;maxiter=499;theory=CLKS;"
+set_parser_parameters   "maxiter = 499"
+set_parser_parameters   "theory=CLKS"
+set_parser_parameters   "wfn=scf"
+set_parser_parameters   "ref=uhf"
+set_output      "tremolo"
+set_random_number_distribution  "uniform_int"
+set_random_number_engine        "lagged_fibonacci607"
+set_threshold   "1e-6"
+set_tremolo_atomdata    "ATOMDATA type id x=3"
+set_world_time  "10"
+shape_name      "sphere1"
+shape_op        "AND"
+shape_type      "sphere"
 skiplines       "1"
 skiplines       "2"
-start-step      "0"
+start_step      "0"
 steps   "5"
-step-world-time "1"
-store-grids     "0"
-store-saturated-fragment        "BondFragment"
-store-session   "test.sh"
-stretch-bond    "1.5"
+step_world_time "1"
+store_grids     "0"
+store_saturated_fragment        "BondFragment"
+store_session   "test.sh"
+stretch_bond    "1.5"
 stretch "1. 1. 1."
-stretch-shapes  "1. 2. 3."
-take-best-of            "5"
-tesselation-radius      "5."
-time-step-zero  "0"
-training-file   "training.dat"
-translate-atoms "1. 0. 0."
-translate-shapes        "1. 2. 3."
+stretch_shapes  "1. 2. 3."
+take_best_of            "5"
+tesselation_radius      "5."
+time_step_zero  "0"
+training_file   "training.dat"
+translate_atoms "1. 0. 0."
+translate_shapes        "1. 2. 3."
 translation     "0. 0. 0."
-unselect-atom-by-element        "1"
-unselect-atom-by-element        "4"
-unselect-atom-by-id     "0"
-unselect-atom-by-name   "H1"
-unselect-atom-by-order  "1"
-unselect-atoms-inside-cuboid    "10 10 10"
-unselect-atoms-inside-cuboid    "2 2 2"
-unselect-atoms-inside-sphere    "10"
-unselect-atoms-inside-sphere    "7."
-unselect-molecule-by-id "0"
-unselect-molecule-by-id "4"
-unselect-molecule-by-order      "-1"
-unselect-molecule-by-order      "1"
-unselect-molecule-by-order      "-2"
-unselect-molecule-by-order      "2"
-unselect-molecules-by-formula   "C2H5(OH)"
-unselect-molecules-by-formula   "C3H8"
-unselect-molecules-by-formula   "C6H6"
-unselect-molecules-by-formula   "H2O"
-unselect-molecules-by-name      "water"
-unselect-shape-by-name  "cube42"
-use-bondgraph   "1"
+unselect_atom_by_element        "1"
+unselect_atom_by_element        "4"
+unselect_atom_by_id     "0"
+unselect_atom_by_name   "H1"
+unselect_atom_by_order  "1"
+unselect_atoms_inside_cuboid    "10 10 10"
+unselect_atoms_inside_cuboid    "2 2 2"
+unselect_atoms_inside_sphere    "10"
+unselect_atoms_inside_sphere    "7."
+unselect_molecule_by_id "0"
+unselect_molecule_by_id "4"
+unselect_molecule_by_order      "-1"
+unselect_molecule_by_order      "1"
+unselect_molecule_by_order      "-2"
+unselect_molecule_by_order      "2"
+unselect_molecules_by_formula   "C2H5(OH)"
+unselect_molecules_by_formula   "C3H8"
+unselect_molecules_by_formula   "C6H6"
+unselect_molecules_by_formula   "H2O"
+unselect_molecules_by_name      "water"
+unselect_shape_by_name  "cube42"
+use_bondgraph   "1"
 UseImplicitCharges      "1"
 verbose "3"
-verlet-integration      "forces.dat"
+verlet_integration      "forces.dat"

tests/Python/AllActions/testsuite-python-allactions.at

@@ -16 +16 @@
 #    along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
-#
-#    MoleCuilder - creates and alters molecular systems
-#    Copyright (C) 2008-2012 University of Bonn
-#
-#    This program is free software: you can redistribute it and/or modify
-#    it under the terms of the GNU General Public License as published by
-#    the Free Software Foundation, either version 3 of the License, or
-#    (at your option) any later version.
-#
-#    This program is distributed in the hope that it will be useful,
-#    but WITHOUT ANY WARRANTY; without even the implied warranty of
-#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-#    GNU General Public License for more details.
-#
-#    You should have received a copy of the GNU General Public License
-#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
 # AllActions

tests/Python/AllActions/testsuite-python-options_dat.at

@@ -17 +17 @@
 #
 #
-#    MoleCuilder - creates and alters molecular systems
-#    Copyright (C) 2008-2012 University of Bonn
-#
-#    This program is free software: you can redistribute it and/or modify
-#    it under the terms of the GNU General Public License as published by
-#    the Free Software Foundation, either version 3 of the License, or
-#    (at your option) any later version.
-#
-#    This program is distributed in the hope that it will be useful,
-#    but WITHOUT ANY WARRANTY; without even the implied warranty of
-#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-#    GNU General Public License for more details.
-#
-#    You should have received a copy of the GNU General Public License
-#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
 AT_SETUP([Python externalization - Completeness of default options])

tests/Python/BoxMaker/testsuite-python-boxmaker.at

@@ -17 +17 @@
 #
 #
-#    MoleCuilder - creates and alters molecular systems
-#    Copyright (C) 2008-2012 University of Bonn
-#
-#    This program is free software: you can redistribute it and/or modify
-#    it under the terms of the GNU General Public License as published by
-#    the Free Software Foundation, either version 3 of the License, or
-#    (at your option) any later version.
-#
-#    This program is distributed in the hope that it will be useful,
-#    but WITHOUT ANY WARRANTY; without even the implied warranty of
-#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-#    GNU General Public License for more details.
-#
-#    You should have received a copy of the GNU General Public License
-#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
-#
 # BoxMaker
 

tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data

@@ -2 +2 @@
 # Box   20      0       0       0       20      0       0       0       20
 C       1       6       10      10      0       0       0       0       0       0       2       0       0       0       
-C       2       7.6     10      10      0       0       0       -0.264589       0       0       1       3       0       0       
-C       3       8.7     10      10      0       0       0       0.529177        0       0       2       4       0       0       
-C       4       10.8    10      10      0       0       0       -0.264589       0       0       3       5       0       0       
+C       2       7.6     10      10      0       0       0       -0.2645886245   0       0       1       3       0       0       
+C       3       8.7     10      10      0       0       0       0.529177249     0       0       2       4       0       0       
+C       4       10.8    10      10      0       0       0       -0.2645886245   0       0       3       5       0       0       
 C       5       12.4    10      10      0       0       0       0       0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6       10      10      0       0       0       -0.014002       0       0       2       0       0       0       
-C       2       7.57354 10      10      0       0       0       -0.208581       0       0       1       3       0       0       
-C       3       8.75292 10      10      0       0       0       0.445144        0       0       2       4       0       0       
-C       4       10.7735 10      10      0       0       0       -0.208538       0       0       3       5       0       0       
-C       5       12.4    10      10      0       0       0       -0.0140232      0       0       4       0       0       0       
+C       1       6       10      10      0       0       0       -0.01400203001  0       0       2       0       0       0       
+C       2       7.573541138     10      10      0       0       0       -0.2085805045   0       0       1       3       0       0       
+C       3       8.752917725     10      10      0       0       0       0.4451439019    0       0       2       4       0       0       
+C       4       10.77354114     10      10      0       0       0       -0.2085381703   0       0       3       5       0       0       
+C       5       12.4    10      10      0       0       0       -0.0140231971   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.0272  10      10      0       0       0       -0.0269616      0       0       2       0       0       0       
-C       2       7.57625 10      10      0       0       0       -0.156181       0       0       1       3       0       0       
-C       3       8.83016 10      10      0       0       0       0.33054 0       0       2       4       0       0       
-C       4       10.7087 10      10      0       0       0       -0.117287       0       0       3       5       0       0       
-C       5       12.3656 10      10      0       0       0       -0.0301102      0       0       4       0       0       0       
+C       1       6.027199335     10      10      0       0       0       -0.02696158084  0       0       2       0       0       0       
+C       2       7.576250382     10      10      0       0       0       -0.1561813733   0       0       1       3       0       0       
+C       3       8.830155508     10      10      0       0       0       0.330539985     0       0       2       4       0       0       
+C       4       10.70871232     10      10      0       0       0       -0.1172868455   0       0       3       5       0       0       
+C       5       12.36563995     10      10      0       0       0       -0.03011018547  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.04114 10      10      0       0       0       -0.00806995     0       0       2       0       0       0       
-C       2       7.62589 10      10      0       0       0       -0.147588       0       0       1       3       0       0       
-C       3       8.93174 10      10      0       0       0       0.225858        0       0       2       4       0       0       
-C       4       10.6644 10      10      0       0       0       -0.0370742      0       0       3       5       0       0       
-C       5       12.327  10      10      0       0       0       -0.0331265      0       0       4       0       0       0       
+C       1       6.041137682     10      10      0       0       0       -0.008069953047 0       0       2       0       0       0       
+C       2       7.625889662     10      10      0       0       0       -0.1475875347   0       0       1       3       0       0       
+C       3       8.931740124     10      10      0       0       0       0.2258581416    0       0       2       4       0       0       
+C       4       10.66435633     10      10      0       0       0       -0.03707415806  0       0       3       5       0       0       
+C       5       12.32700764     10      10      0       0       0       -0.03312649579  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.06597 10      10      0       0       0       -0.0332429      0       0       2       0       0       0       
-C       2       7.60315 10      10      0       0       0       -0.0764926      0       0       1       3       0       0       
-C       3       8.99578 10      10      0       0       0       0.129484        0       0       2       4       0       0       
-C       4       10.6331 10      10      0       0       0       0.0122663       0       0       3       5       0       0       
-C       5       12.2936 10      10      0       0       0       -0.0320152      0       0       4       0       0       0       
+C       1       6.065974524     10      10      0       0       0       -0.03324291478  0       0       2       0       0       0       
+C       2       7.603151337     10      10      0       0       0       -0.07649257134  0       0       1       3       0       0       
+C       3       8.995775962     10      10      0       0       0       0.1294843811    0       0       2       4       0       0       
+C       4       10.63311302     10      10      0       0       0       0.01226632863   0       0       3       5       0       0       
+C       5       12.29361323     10      10      0       0       0       -0.03201522356  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.05977 10      10      0       0       0       -0.0256492      0       0       2       0       0       0       
-C       2       7.6113  10      10      0       0       0       -0.0706293      0       0       1       3       0       0       
-C       3       9.02936 10      10      0       0       0       0.0940242       0       0       2       4       0       0       
-C       4       10.6251 10      10      0       0       0       0.0298773       0       0       3       5       0       0       
-C       5       12.2773 10      10      0       0       0       -0.0276231      0       0       4       0       0       0       
+C       1       6.059768712     10      10      0       0       0       -0.02564922126  0       0       2       0       0       0       
+C       2       7.611296278     10      10      0       0       0       -0.07062928742  0       0       1       3       0       0       
+C       3       9.029355996     10      10      0       0       0       0.0940242136    0       0       2       4       0       0       
+C       4       10.62510996     10      10      0       0       0       0.02987734748   0       0       3       5       0       0       
+C       5       12.27732239     10      10      0       0       0       -0.0276230524   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.06029 10      10      0       0       0       -0.0336927      0       0       2       0       0       0       
-C       2       7.59662 10      10      0       0       0       -0.0424771      0       0       1       3       0       0       
-C       3       9.05268 10      10      0       0       0       0.0561775       0       0       2       4       0       0       
-C       4       10.6149 10      10      0       0       0       0.044652        0       0       3       5       0       0       
-C       5       12.2615 10      10      0       0       0       -0.0246597      0       0       4       0       0       0       
+C       1       6.06028848      10      10      0       0       0       -0.03369271544  0       0       2       0       0       0       
+C       2       7.596617768     10      10      0       0       0       -0.04247705778  0       0       1       3       0       0       
+C       3       9.052682161     10      10      0       0       0       0.05617745675   0       0       2       4       0       0       
+C       4       10.6148573      10      10      0       0       0       0.04465197627   0       0       3       5       0       0       
+C       5       12.26152982     10      10      0       0       0       -0.0246596598   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.06307 10      10      0       0       0       -0.0372594      0       0       2       0       0       0       
-C       2       7.59266 10      10      0       0       0       -0.0322851      0       0       1       3       0       0       
-C       3       9.06124 10      10      0       0       0       0.0483562       0       0       2       4       0       0       
-C       4       10.6212 10      10      0       0       0       0.039339        0       0       3       5       0       0       
-C       5       12.2555 10      10      0       0       0       -0.0181508      0       0       4       0       0       0       
+C       1       6.06306675      10      10      0       0       0       -0.0372593701   0       0       2       0       0       0       
+C       2       7.592660399     10      10      0       0       0       -0.03228510396  0       0       1       3       0       0       
+C       3       9.061240698     10      10      0       0       0       0.04835621701   0       0       2       4       0       0       
+C       4       10.62120295     10      10      0       0       0       0.03933903669   0       0       3       5       0       0       
+C       5       12.25547189     10      10      0       0       0       -0.01815077964  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.05413 10      10      0       0       0       -0.0338621      0       0       2       0       0       0       
-C       2       7.59014 10      10      0       0       0       -0.0262525      0       0       1       3       0       0       
-C       3       9.07654 10      10      0       0       0       0.03718 0       0       2       4       0       0       
-C       4       10.6332 10      10      0       0       0       0.0346294       0       0       3       5       0       0       
-C       5       12.2553 10      10      0       0       0       -0.0116948      0       0       4       0       0       0       
+C       1       6.054126748     10      10      0       0       0       -0.03386205216  0       0       2       0       0       0       
+C       2       7.590136534     10      10      0       0       0       -0.02625248332  0       0       1       3       0       0       
+C       3       9.076542213     10      10      0       0       0       0.03717999351   0       0       2       4       0       0       
+C       4       10.63321219     10      10      0       0       0       0.03462935917   0       0       3       5       0       0       
+C       5       12.2552969      10      10      0       0       0       -0.0116948172   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.04174 10      10      0       0       0       -0.0298615      0       0       2       0       0       0       
-C       2       7.58531 10      10      0       0       0       -0.0215798      0       0       1       3       0       0       
-C       3       9.0881  10      10      0       0       0       0.0297451       0       0       2       4       0       0       
-C       4       10.6471 10      10      0       0       0       0.0297927       0       0       3       5       0       0       
-C       5       12.2624 10      10      0       0       0       -0.00809641     0       0       4       0       0       0       
+C       1       6.041738937     10      10      0       0       0       -0.02986147216  0       0       2       0       0       0       
+C       2       7.585308575     10      10      0       0       0       -0.02157984821  0       0       1       3       0       0       
+C       3       9.088102381     10      10      0       0       0       0.02974505317   0       0       2       4       0       0       
+C       4       10.64710577     10      10      0       0       0       0.02979267912   0       0       3       5       0       0       
+C       5       12.26238456     10      10      0       0       0       -0.00809641191  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.03225 10      10      0       0       0       -0.0288878      0       0       2       0       0       0       
-C       2       7.57766 10      10      0       0       0       -0.0119753      0       0       1       3       0       0       
-C       3       9.10044 10      10      0       0       0       0.0169231       0       0       2       4       0       0       
-C       4       10.6552 10      10      0       0       0       0.0240987       0       0       3       5       0       0       
-C       5       12.2555 10      10      0       0       0       -0.000158753    0       0       4       0       0       0       
+C       1       6.032254225     10      10      0       0       0       -0.02888778602  0       0       2       0       0       0       
+C       2       7.577655258     10      10      0       0       0       -0.01197528114  0       0       1       3       0       0       
+C       3       9.100444233     10      10      0       0       0       0.01692308842   0       0       2       4       0       0       
+C       4       10.65520654     10      10      0       0       0       0.02409873192   0       0       3       5       0       0       
+C       5       12.25549882     10      10      0       0       0       -0.0001587531747        0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.02128 10      10      0       0       0       -0.0257233      0       0       2       0       0       0       
-C       2       7.57267 10      10      0       0       0       -0.00809641     0       0       1       3       0       0       
-C       3       9.10876 10      10      0       0       0       0.0102396       0       0       2       4       0       0       
-C       4       10.6642 10      10      0       0       0       0.0180238       0       0       3       5       0       0       
-C       5       12.2537 10      10      0       0       0       0.00555636      0       0       4       0       0       0       
+C       1       6.021282489     10      10      0       0       0       -0.02572330607  0       0       2       0       0       0       
+C       2       7.572668891     10      10      0       0       0       -0.00809641191  0       0       1       3       0       0       
+C       3       9.108759958     10      10      0       0       0       0.01023957977   0       0       2       4       0       0       
+C       4       10.66424669     10      10      0       0       0       0.0180237771    0       0       3       5       0       0       
+C       5       12.25365054     10      10      0       0       0       0.005556361115  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.01067 10      10      0       0       0       -0.0232044      0       0       2       0       0       0       
-C       2       7.56682 10      10      0       0       0       -0.00519652     0       0       1       3       0       0       
-C       3       9.11315 10      10      0       0       0       0.00588445      0       0       2       4       0       0       
-C       4       10.6706 10      10      0       0       0       0.013203        0       0       3       5       0       0       
-C       5       12.253  10      10      0       0       0       0.00931352      0       0       4       0       0       0       
+C       1       6.010672841     10      10      0       0       0       -0.02320442237  0       0       2       0       0       0       
+C       2       7.566817853     10      10      0       0       0       -0.005196520585 0       0       1       3       0       0       
+C       3       9.113152318     10      10      0       0       0       0.005884451009  0       0       2       4       0       0       
+C       4       10.67060341     10      10      0       0       0       0.01320297236   0       0       3       5       0       0       
+C       5       12.2530296      10      10      0       0       0       0.009313519582  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6.00041 10      10      0       0       0       -0.0206961      0       0       2       0       0       0       
-C       2       7.5613  10      10      0       0       0       -0.00374128     0       0       1       3       0       0       
-C       3       9.11512 10      10      0       0       0       0.00320681      0       0       2       4       0       0       
-C       4       10.675  10      10      0       0       0       0.00937702      0       0       3       5       0       0       
-C       5       12.2526 10      10      0       0       0       0.0118536       0       0       4       0       0       0       
+C       1       6.000412653     10      10      0       0       0       -0.02069612221  0       0       2       0       0       0       
+C       2       7.561303914     10      10      0       0       0       -0.00374128315  0       0       1       3       0       0       
+C       3       9.11511999      10      10      0       0       0       0.003206814129  0       0       2       4       0       0       
+C       4       10.67504652     10      10      0       0       0       0.009377020852  0       0       3       5       0       0       
+C       5       12.25257968     10      10      0       0       0       0.01185357038   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.99076 10      10      0       0       0       -0.0184524      0       0       2       0       0       0       
-C       2       7.55589 10      10      0       0       0       -0.00304806     0       0       1       3       0       0       
-C       3       9.11526 10      10      0       0       0       0.00204792      0       0       2       4       0       0       
-C       4       10.6785 10      10      0       0       0       0.00574686      0       0       3       5       0       0       
-C       5       12.2526 10      10      0       0       0       0.0137057       0       0       4       0       0       0       
+C       1       5.990762909     10      10      0       0       0       -0.01845241067  0       0       2       0       0       0       
+C       2       7.555888395     10      10      0       0       0       -0.003048060954 0       0       1       3       0       0       
+C       3       9.115262751     10      10      0       0       0       0.002047915954  0       0       2       4       0       0       
+C       4       10.67845474     10      10      0       0       0       0.005746864924  0       0       3       5       0       0       
+C       5       12.25262017     10      10      0       0       0       0.01370569075   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.98163 10      10      0       0       0       -0.0166426      0       0       2       0       0       0       
-C       2       7.55018 10      10      0       0       0       -0.00277289     0       0       1       3       0       0       
-C       3       9.11349 10      10      0       0       0       0.0014817       0       0       2       4       0       0       
-C       4       10.6796 10      10      0       0       0       0.00327561      0       0       3       5       0       0       
-C       5       12.2519 10      10      0       0       0       0.0146582       0       0       4       0       0       0       
+C       1       5.981627307     10      10      0       0       0       -0.01664262448  0       0       2       0       0       0       
+C       2       7.550183723     10      10      0       0       0       -0.002772888785 0       0       1       3       0       0       
+C       3       9.113490776     10      10      0       0       0       0.001481696297  0       0       2       4       0       0       
+C       4       10.67957226     10      10      0       0       0       0.003275607171  0       0       3       5       0       0       
+C       5       12.25186135     10      10      0       0       0       0.0146582098    0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.97375 10      10      0       0       0       -0.0148328      0       0       2       0       0       0       
-C       2       7.54572 10      10      0       0       0       -0.00236542     0       0       1       3       0       0       
-C       3       9.11322 10      10      0       0       0       0.000624429     0       0       2       4       0       0       
-C       4       10.6819 10      10      0       0       0       0.00345024      0       0       3       5       0       0       
-C       5       12.2571 10      10      0       0       0       0.0131236       0       0       4       0       0       0       
+C       1       5.973746305     10      10      0       0       0       -0.01483283829  0       0       2       0       0       0       
+C       2       7.545717433     10      10      0       0       0       -0.002365422303 0       0       1       3       0       0       
+C       3       9.113218548     10      10      0       0       0       0.0006244291538 0       0       2       4       0       0       
+C       4       10.68189089     10      10      0       0       0       0.003450235663  0       0       3       5       0       0       
+C       5       12.25709319     10      10      0       0       0       0.01312359578   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.96682 10      10      0       0       0       -0.0131448      0       0       2       0       0       0       
-C       2       7.54198 10      10      0       0       0       -0.001995       0       0       1       3       0       0       
-C       3       9.11337 10      10      0       0       0       0.000550344     0       0       2       4       0       0       
-C       4       10.6858 10      10      0       0       0       0.00263001      0       0       3       5       0       0       
-C       5       12.2632 10      10      0       0       0       0.0119594       0       0       4       0       0       0       
+C       1       5.966821978     10      10      0       0       0       -0.01314476287  0       0       2       0       0       0       
+C       2       7.541983887     10      10      0       0       0       -0.001994998229 0       0       1       3       0       0       
+C       3       9.113374729     10      10      0       0       0       0.000550344339  0       0       2       4       0       0       
+C       4       10.68580822     10      10      0       0       0       0.002630010928  0       0       3       5       0       0       
+C       5       12.26317281     10      10      0       0       0       0.01195940583   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.96072 10      10      0       0       0       -0.0116049      0       0       2       0       0       0       
-C       2       7.53879 10      10      0       0       0       -0.00168808     0       0       1       3       0       0       
-C       3       9.11367 10      10      0       0       0       0.000343965     0       0       2       4       0       0       
-C       4       10.6892 10      10      0       0       0       0.00210083      0       0       3       5       0       0       
-C       5       12.2687 10      10      0       0       0       0.0108481       0       0       4       0       0       0       
+C       1       5.960719399     10      10      0       0       0       -0.01160485707  0       0       2       0       0       0       
+C       2       7.538792742     10      10      0       0       0       -0.001688075424 0       0       1       3       0       0       
+C       3       9.113665642     10      10      0       0       0       0.0003439652118 0       0       2       4       0       0       
+C       4       10.6891607      10      10      0       0       0       0.002100833679  0       0       3       5       0       0       
+C       5       12.26873874     10      10      0       0       0       0.0108481336    0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95531 10      10      0       0       0       -0.0102343      0       0       2       0       0       0       
-C       2       7.53597 10      10      0       0       0       -0.00147111     0       0       1       3       0       0       
-C       3       9.11385 10      10      0       0       0       0.000195796     0       0       2       4       0       0       
-C       4       10.6921 10      10      0       0       0       0.00182566      0       0       3       5       0       0       
-C       5       12.2738 10      10      0       0       0       0.00968394      0       0       4       0       0       0       
+C       1       5.955306797     10      10      0       0       0       -0.010234288    0       0       2       0       0       0       
+C       2       7.535965348     10      10      0       0       0       -0.001471112752 0       0       1       3       0       0       
+C       3       9.113849518     10      10      0       0       0       0.0001957955821 0       0       2       4       0       0       
+C       4       10.69209395     10      10      0       0       0       0.001825661509  0       0       3       5       0       0       
+C       5       12.27380825     10      10      0       0       0       0.009683943657  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95052 10      10      0       0       0       -0.00902776     0       0       2       0       0       0       
-C       2       7.53346 10      10      0       0       0       -0.0012859      0       0       1       3       0       0       
-C       3       9.11397 10      10      0       0       0       0.000116419     0       0       2       4       0       0       
-C       4       10.6947 10      10      0       0       0       0.00151874      0       0       3       5       0       0       
-C       5       12.2783 10      10      0       0       0       0.00867851      0       0       4       0       0       0       
+C       1       5.95052086      10      10      0       0       0       -0.009027763868 0       0       2       0       0       0       
+C       2       7.533456759     10      10      0       0       0       -0.001285900715 0       0       1       3       0       0       
+C       3       9.113969675     10      10      0       0       0       0.0001164189948 0       0       2       4       0       0       
+C       4       10.69470069     10      10      0       0       0       0.001518738705  0       0       3       5       0       0       
+C       5       12.27834101     10      10      0       0       0       0.008678506884  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.94629 10      10      0       0       0       -0.00796941     0       0       2       0       0       0       
-C       2       7.53123 10      10      0       0       0       -0.00112715     0       0       1       3       0       0       
-C       3       9.11404 10      10      0       0       0       7.93766e-05     0       0       2       4       0       0       
-C       4       10.697  10      10      0       0       0       0.00129119      0       0       3       5       0       0       
-C       5       12.2824 10      10      0       0       0       0.00772599      0       0       4       0       0       0       
+C       1       5.946289756     10      10      0       0       0       -0.00796940937  0       0       2       0       0       0       
+C       2       7.531231933     10      10      0       0       0       -0.00112714754  0       0       1       3       0       0       
+C       3       9.114043973     10      10      0       0       0       7.937658735e-05 0       0       2       4       0       0       
+C       4       10.69699086     10      10      0       0       0       0.001291192488  0       0       3       5       0       0       
+C       5       12.28241092     10      10      0       0       0       0.007725987835  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.94255 10      10      0       0       0       -0.00703277     0       0       2       0       0       0       
-C       2       7.52926 10      10      0       0       0       -0.000989561    0       0       1       3       0       0       
-C       3       9.1141  10      10      0       0       0       3.17506e-05     0       0       2       4       0       0       
-C       4       10.699  10      10      0       0       0       0.00111127      0       0       3       5       0       0       
-C       5       12.286  10      10      0       0       0       0.0068793       0       0       4       0       0       0       
+C       1       5.942550264     10      10      0       0       0       -0.007032765639 0       0       2       0       0       0       
+C       2       7.529263575     10      10      0       0       0       -0.0009895614556        0       0       1       3       0       0       
+C       3       9.114095316     10      10      0       0       0       3.175063494e-05 0       0       2       4       0       0       
+C       4       10.69900544     10      10      0       0       0       0.001111272223  0       0       3       5       0       0       
+C       5       12.28603795     10      10      0       0       0       0.006879304237  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.93925 10      10      0       0       0       -0.00620725     0       0       2       0       0       0       
-C       2       7.52752 10      10      0       0       0       -0.000883726    0       0       1       3       0       0       
-C       3       9.11412 10      10      0       0       0       4.23342e-05     0       0       2       4       0       0       
-C       4       10.7008 10      10      0       0       0       0.000963103     0       0       3       5       0       0       
-C       5       12.2893 10      10      0       0       0       0.00608554      0       0       4       0       0       0       
+C       1       5.939245192     10      10      0       0       0       -0.006207249131 0       0       2       0       0       0       
+C       2       7.527519415     10      10      0       0       0       -0.0008837260058        0       0       1       3       0       0       
+C       3       9.114123118     10      10      0       0       0       4.233417992e-05 0       0       2       4       0       0       
+C       4       10.70078586     10      10      0       0       0       0.0009631025932 0       0       3       5       0       0       
+C       5       12.28927089     10      10      0       0       0       0.006085538363  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.93633 10      10      0       0       0       -0.00547698     0       0       2       0       0       0       
-C       2       7.52598 10      10      0       0       0       -0.000783182    0       0       1       3       0       0       
-C       3       9.11415 10      10      0       0       0       4.23342e-05     0       0       2       4       0       0       
-C       4       10.7024 10      10      0       0       0       0.000767307     0       0       3       5       0       0       
-C       5       12.2921 10      10      0       0       0       0.00545053      0       0       4       0       0       0       
+C       1       5.936329305     10      10      0       0       0       -0.005476984527 0       0       2       0       0       0       
+C       2       7.525977003     10      10      0       0       0       -0.0007831823285        0       0       1       3       0       0       
+C       3       9.114149449     10      10      0       0       0       4.233417992e-05 0       0       2       4       0       0       
+C       4       10.70235036     10      10      0       0       0       0.0007673070111 0       0       3       5       0       0       
+C       5       12.29213072     10      10      0       0       0       0.005450525665  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.93375 10      10      0       0       0       -0.00484197     0       0       2       0       0       0       
-C       2       7.5246  10      10      0       0       0       -0.000693222    0       0       1       3       0       0       
-C       3       9.11414 10      10      0       0       0       1.05835e-05     0       0       2       4       0       0       
-C       4       10.7037 10      10      0       0       0       0.000762015     0       0       3       5       0       0       
-C       5       12.2947 10      10      0       0       0       0.0047626       0       0       4       0       0       0       
+C       1       5.933748904     10      10      0       0       0       -0.004841971828 0       0       2       0       0       0       
+C       2       7.524599706     10      10      0       0       0       -0.0006932221962        0       0       1       3       0       0       
+C       3       9.114143679     10      10      0       0       0       1.058354498e-05 0       0       2       4       0       0       
+C       4       10.7037093      10      10      0       0       0       0.0007620152386 0       0       3       5       0       0       
+C       5       12.29469584     10      10      0       0       0       0.004762595241  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.93147 10      10      0       0       0       -0.00427575     0       0       2       0       0       0       
-C       2       7.52339 10      10      0       0       0       -0.000613846    0       0       1       3       0       0       
-C       3       9.11415 10      10      0       0       0       -5.29177e-06    0       0       2       4       0       0       
-C       4       10.7049 10      10      0       0       0       0.000661472     0       0       3       5       0       0       
-C       5       12.2969 10      10      0       0       0       0.00423342      0       0       4       0       0       0       
+C       1       5.931471384     10      10      0       0       0       -0.004275752172 0       0       2       0       0       0       
+C       2       7.523388796     10      10      0       0       0       -0.0006138456088        0       0       1       3       0       0       
+C       3       9.114152108     10      10      0       0       0       -5.29177249e-06 0       0       2       4       0       0       
+C       4       10.70493891     10      10      0       0       0       0.0006614715612 0       0       3       5       0       0       
+C       5       12.29693445     10      10      0       0       0       0.004233417992  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.92946 10      10      0       0       0       -0.00377833     0       0       2       0       0       0       
-C       2       7.52232 10      10      0       0       0       -0.000539761    0       0       1       3       0       0       
-C       3       9.11416 10      10      0       0       0       -8.67362e-20    0       0       2       4       0       0       
-C       4       10.706  10      10      0       0       0       0.000560928     0       0       3       5       0       0       
-C       5       12.2989 10      10      0       0       0       0.00375716      0       0       4       0       0       0       
+C       1       5.929460175     10      10      0       0       0       -0.003778325558 0       0       2       0       0       0       
+C       2       7.522318571     10      10      0       0       0       -0.000539760794 0       0       1       3       0       0       
+C       3       9.114157558     10      10      0       0       0       -8.67361738e-20 0       0       2       4       0       0       
+C       4       10.70602528     10      10      0       0       0       0.0005609278839 0       0       3       5       0       0       
+C       5       12.29892516     10      10      0       0       0       0.003757158468  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.92768 10      10      0       0       0       -0.00333911     0       0       2       0       0       0       
-C       2       7.52137 10      10      0       0       0       -0.00047626     0       0       1       3       0       0       
-C       3       9.11416 10      10      0       0       0       2.64589e-05     0       0       2       4       0       0       
-C       4       10.707  10      10      0       0       0       0.000455092     0       0       3       5       0       0       
-C       5       12.3007 10      10      0       0       0       0.00333382      0       0       4       0       0       0       
+C       1       5.927681844     10      10      0       0       0       -0.003339108441 0       0       2       0       0       0       
+C       2       7.521372121     10      10      0       0       0       -0.0004762595241        0       0       1       3       0       0       
+C       3       9.114160299     10      10      0       0       0       2.645886245e-05 0       0       2       4       0       0       
+C       4       10.70697844     10      10      0       0       0       0.0004550924341 0       0       3       5       0       0       
+C       5       12.30069325     10      10      0       0       0       0.003333816669  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.92611 10      10      0       0       0       -0.00295281     0       0       2       0       0       0       
-C       2       7.52053 10      10      0       0       0       -0.00041805     0       0       1       3       0       0       
-C       3       9.11416 10      10      0       0       0       5.29177e-06     0       0       2       4       0       0       
-C       4       10.7078 10      10      0       0       0       0.000455092     0       0       3       5       0       0       
-C       5       12.3023 10      10      0       0       0       0.00291047      0       0       4       0       0       0       
+C       1       5.926108182     10      10      0       0       0       -0.002952809049 0       0       2       0       0       0       
+C       2       7.520532121     10      10      0       0       0       -0.0004180500267        0       0       1       3       0       0       
+C       3       9.114155286     10      10      0       0       0       5.29177249e-06  0       0       2       4       0       0       
+C       4       10.70780343     10      10      0       0       0       0.0004550924341 0       0       3       5       0       0       
+C       5       12.30226282     10      10      0       0       0       0.002910474869  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.92469 10      10      0       0       0       0       0       0       2       0       0       0       
-C       2       7.51974 10      10      0       0       0       0       0       0       1       3       0       0       
-C       3       9.11405 10      10      0       0       0       0       0       0       2       4       0       0       
-C       4       10.7083 10      10      0       0       0       0       0       0       3       5       0       0       
-C       5       12.3036 10      10      0       0       0       0       0       0       4       0       0       0       
+C       1       5.924689142     10      10      0       0       0       0       0       0       2       0       0       0       
+C       2       7.519738034     10      10      0       0       0       0       0       0       1       3       0       0       
+C       3       9.114049758     10      10      0       0       0       0       0       0       2       4       0       0       
+C       4       10.70833811     10      10      0       0       0       0       0       0       3       5       0       0       
+C       5       12.30363149     10      10      0       0       0       0       0       0       4       0       0       0       

tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data

@@ -2 +2 @@
 # Box   20      0       0       0       20      0       0       0       20
 C       1       6       10      10      0       0       0       0       0       0       2       0       0       0       
-C       2       7.6     10      10      0       0       0       -0.264589       0       0       1       3       0       0       
-C       3       8.7     10      10      0       0       0       0.529177        0       0       2       4       0       0       
-C       4       10.8    10      10      0       0       0       -0.264589       0       0       3       5       0       0       
+C       2       7.6     10      10      0       0       0       -0.2645886245   0       0       1       3       0       0       
+C       3       8.7     10      10      0       0       0       0.529177249     0       0       2       4       0       0       
+C       4       10.8    10      10      0       0       0       -0.2645886245   0       0       3       5       0       0       
 C       5       12.4    10      10      0       0       0       0       0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       6       10      10      0       0       0       -0.014002       0       0       2       0       0       0       
-C       2       7.57354 10      10      0       0       0       -0.208581       0       0       1       3       0       0       
-C       3       8.75292 10      10      0       0       0       0.445144        0       0       2       4       0       0       
-C       4       10.7735 10      10      0       0       0       -0.208538       0       0       3       5       0       0       
-C       5       12.4    10      10      0       0       0       -0.0140232      0       0       4       0       0       0       
+C       1       6       10      10      0       0       0       -0.01400203001  0       0       2       0       0       0       
+C       2       7.573541138     10      10      0       0       0       -0.2085805045   0       0       1       3       0       0       
+C       3       8.752917725     10      10      0       0       0       0.4451439019    0       0       2       4       0       0       
+C       4       10.77354114     10      10      0       0       0       -0.2085381703   0       0       3       5       0       0       
+C       5       12.4    10      10      0       0       0       -0.0140231971   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.9986  10      10      0       0       0       -0.065401       0       0       2       0       0       0       
-C       2       7.47501 10      10      0       0       0       0.0432973       0       0       1       3       0       0       
-C       3       9.03324 10      10      0       0       0       0.0442551       0       0       2       4       0       0       
-C       4       10.6751 10      10      0       0       0       0.043202        0       0       3       5       0       0       
-C       5       12.3986 10      10      0       0       0       -0.0653534      0       0       4       0       0       0       
+C       1       5.998599797     10      10      0       0       0       -0.0654010162   0       0       2       0       0       0       
+C       2       7.475005374     10      10      0       0       0       0.04329728251   0       0       1       3       0       0       
+C       3       9.033235043     10      10      0       0       0       0.04425509333   0       0       2       4       0       0       
+C       4       10.67509978     10      10      0       0       0       0.04320203061   0       0       3       5       0       0       
+C       5       12.39859768     10      10      0       0       0       -0.06535339025  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.99682 10      10      0       0       0       -0.0555001      0       0       2       0       0       0       
-C       2       7.49194 10      10      0       0       0       0.0408101       0       0       1       3       0       0       
-C       3       9.06418 10      10      0       0       0       0.0294117       0       0       2       4       0       0       
-C       4       10.692  10      10      0       0       0       0.0407361       0       0       3       5       0       0       
-C       5       12.3968 10      10      0       0       0       -0.0554578      0       0       4       0       0       0       
+C       1       5.996818153     10      10      0       0       0       -0.05550010988  0       0       2       0       0       0       
+C       2       7.491943473     10      10      0       0       0       0.04081014944   0       0       1       3       0       0       
+C       3       9.064179956     10      10      0       0       0       0.0294116715    0       0       2       4       0       0       
+C       4       10.69199365     10      10      0       0       0       0.04073606463   0       0       3       5       0       0       
+C       5       12.39681225     10      10      0       0       0       -0.0554577757   0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.98683 10      10      0       0       0       -0.0286179      0       0       2       0       0       0       
-C       2       7.53275 10      10      0       0       0       0.00789532      0       0       1       3       0       0       
-C       3       9.09359 10      10      0       0       0       0.0414187       0       0       2       4       0       0       
-C       4       10.7327 10      10      0       0       0       0.00793237      0       0       3       5       0       0       
-C       5       12.3868 10      10      0       0       0       -0.0286285      0       0       4       0       0       0       
+C       1       5.986831043     10      10      0       0       0       -0.02861790563  0       0       2       0       0       0       
+C       2       7.532753622     10      10      0       0       0       0.007895324555  0       0       1       3       0       0       
+C       3       9.093591627     10      10      0       0       0       0.04141870328   0       0       2       4       0       0       
+C       4       10.73272972     10      10      0       0       0       0.007932366963  0       0       3       5       0       0       
+C       5       12.38680622     10      10      0       0       0       -0.02862848917  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.9762  10      10      0       0       0       -0.0188123      0       0       2       0       0       0       
-C       2       7.54065 10      10      0       0       0       0.0158277       0       0       1       3       0       0       
-C       3       9.13501 10      10      0       0       0       0.00599558      0       0       2       4       0       0       
-C       4       10.7407 10      10      0       0       0       0.0157219       0       0       3       5       0       0       
-C       5       12.3761 10      10      0       0       0       -0.0187329      0       0       4       0       0       0       
+C       1       5.976199096     10      10      0       0       0       -0.0188122512   0       0       2       0       0       0       
+C       2       7.540648947     10      10      0       0       0       0.01582769152   0       0       1       3       0       0       
+C       3       9.135010331     10      10      0       0       0       0.005995578231  0       0       2       4       0       0       
+C       4       10.74066208     10      10      0       0       0       0.01572185607   0       0       3       5       0       0       
+C       5       12.37612917     10      10      0       0       0       -0.01873287461  0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95739 10      10      0       0       0       -0.000523885    0       0       2       0       0       0       
-C       2       7.5564  10      10      0       0       0       -0.00762015     0       0       1       3       0       0       
-C       3       9.14101 10      10      0       0       0       0.0162881       0       0       2       4       0       0       
-C       4       10.7564 10      10      0       0       0       -0.00761486     0       0       3       5       0       0       
-C       5       12.3574 10      10      0       0       0       -0.000529177    0       0       4       0       0       0       
+C       1       5.957386844     10      10      0       0       0       -0.0005238854765        0       0       2       0       0       0       
+C       2       7.556402726     10      10      0       0       0       -0.007620152386 0       0       1       3       0       0       
+C       3       9.141005909     10      10      0       0       0       0.01628807572   0       0       2       4       0       0       
+C       4       10.75638394     10      10      0       0       0       -0.007614860613 0       0       3       5       0       0       
+C       5       12.3573963      10      10      0       0       0       -0.000529177249 0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95686 10      10      0       0       0       -0.00295281     0       0       2       0       0       0       
-C       2       7.55128 10      10      0       0       0       0.00253476      0       0       1       3       0       0       
-C       3       9.15049 10      10      0       0       0       0.000846684     0       0       2       4       0       0       
-C       4       10.7513 10      10      0       0       0       0.00253476      0       0       3       5       0       0       
-C       5       12.3569 10      10      0       0       0       -0.00296339     0       0       4       0       0       0       
+C       1       5.956862959     10      10      0       0       0       -0.002952809049 0       0       2       0       0       0       
+C       2       7.551283014     10      10      0       0       0       0.002534759023  0       0       1       3       0       0       
+C       3       9.150494027     10      10      0       0       0       0.0008466835984 0       0       2       4       0       0       
+C       4       10.75125384     10      10      0       0       0       0.002534759023  0       0       3       5       0       0       
+C       5       12.35686712     10      10      0       0       0       -0.002963392594 0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95623 10      10      0       0       0       -0.00194208     0       0       2       0       0       0       
-C       2       7.55256 10      10      0       0       0       0.00112186      0       0       1       3       0       0       
-C       3       9.15101 10      10      0       0       0       0.0016087       0       0       2       4       0       0       
-C       4       10.7525 10      10      0       0       0       0.00116948      0       0       3       5       0       0       
-C       5       12.3562 10      10      0       0       0       -0.00195796     0       0       4       0       0       0       
+C       1       5.956226079     10      10      0       0       0       -0.001942080504 0       0       2       0       0       0       
+C       2       7.552560941     10      10      0       0       0       0.001121855768  0       0       1       3       0       0       
+C       3       9.15101428      10      10      0       0       0       0.001608698837  0       0       2       4       0       0       
+C       4       10.75253503     10      10      0       0       0       0.00116948172   0       0       3       5       0       0       
+C       5       12.3562229      10      10      0       0       0       -0.001957955821 0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.955   10      10      0       0       0       -0.000751432    0       0       2       0       0       0       
-C       2       7.55358 10      10      0       0       0       -2.64589e-05    0       0       1       3       0       0       
-C       3       9.15211 10      10      0       0       0       0.00156636      0       0       2       4       0       0       
-C       4       10.7536 10      10      0       0       0       -4.7626e-05     0       0       3       5       0       0       
-C       5       12.355  10      10      0       0       0       -0.000740848    0       0       4       0       0       0       
+C       1       5.955002335     10      10      0       0       0       -0.0007514316936        0       0       2       0       0       0       
+C       2       7.553575625     10      10      0       0       0       -2.645886245e-05        0       0       1       3       0       0       
+C       3       9.152112593     10      10      0       0       0       0.001566364657  0       0       2       4       0       0       
+C       4       10.75363248     10      10      0       0       0       -4.762595241e-05        0       0       3       5       0       0       
+C       5       12.35496838     10      10      0       0       0       -0.0007408481486        0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95425 10      10      0       0       0       -0.000370424    0       0       2       0       0       0       
-C       2       7.55355 10      10      0       0       0       0.000439217     0       0       1       3       0       0       
-C       3       9.15368 10      10      0       0       0       -0.000111127    0       0       2       4       0       0       
-C       4       10.7536 10      10      0       0       0       0.000359841     0       0       3       5       0       0       
-C       5       12.3542 10      10      0       0       0       -0.000317506    0       0       4       0       0       0       
+C       1       5.954250903     10      10      0       0       0       -0.0003704240743        0       0       2       0       0       0       
+C       2       7.553552245     10      10      0       0       0       0.0004392171167 0       0       1       3       0       0       
+C       3       9.153678957     10      10      0       0       0       -0.0001111272223        0       0       2       4       0       0       
+C       4       10.75358953     10      10      0       0       0       0.0003598405293 0       0       3       5       0       0       
+C       5       12.35422753     10      10      0       0       0       -0.0003175063494        0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95388 10      10      0       0       0       -0.000164045    0       0       2       0       0       0       
-C       2       7.55357 10      10      0       0       0       0.000169337     0       0       1       3       0       0       
-C       3       9.15358 10      10      0       0       0       5.29177e-06     0       0       2       4       0       0       
-C       4       10.7536 10      10      0       0       0       0.00014817      0       0       3       5       0       0       
-C       5       12.3539 10      10      0       0       0       -0.000158753    0       0       4       0       0       0       
+C       1       5.953880479     10      10      0       0       0       -0.0001640449472        0       0       2       0       0       0       
+C       2       7.553574297     10      10      0       0       0       0.0001693367197 0       0       1       3       0       0       
+C       3       9.153575192     10      10      0       0       0       5.29177249e-06  0       0       2       4       0       0       
+C       4       10.75362746     10      10      0       0       0       0.0001481696297 0       0       3       5       0       0       
+C       5       12.35391002     10      10      0       0       0       -0.0001587531747        0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95372 10      10      0       0       0       -6.8793e-05     0       0       2       0       0       0       
-C       2       7.55359 10      10      0       0       0       6.35013e-05     0       0       1       3       0       0       
-C       3       9.15358 10      10      0       0       0       6.8793e-05      0       0       2       4       0       0       
-C       4       10.7537 10      10      0       0       0       -1.05835e-05    0       0       3       5       0       0       
-C       5       12.3538 10      10      0       0       0       -5.29177e-05    0       0       4       0       0       0       
+C       1       5.953716434     10      10      0       0       0       -6.879304237e-05        0       0       2       0       0       0       
+C       2       7.553588133     10      10      0       0       0       6.350126988e-05 0       0       1       3       0       0       
+C       3       9.153579908     10      10      0       0       0       6.879304237e-05 0       0       2       4       0       0       
+C       4       10.75365401     10      10      0       0       0       -1.058354498e-05        0       0       3       5       0       0       
+C       5       12.35375127     10      10      0       0       0       -5.29177249e-05 0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95365 10      10      0       0       0       -2.64589e-05    0       0       2       0       0       0       
-C       2       7.5536  10      10      0       0       0       2.11671e-05     0       0       1       3       0       0       
-C       3       9.15359 10      10      0       0       0       6.35013e-05     0       0       2       4       0       0       
-C       4       10.7537 10      10      0       0       0       -5.82095e-05    0       0       3       5       0       0       
-C       5       12.3537 10      10      0       0       0       1.35525e-21     0       0       4       0       0       0       
+C       1       5.953647641     10      10      0       0       0       -2.645886245e-05        0       0       2       0       0       0       
+C       2       7.553596435     10      10      0       0       0       2.116708996e-05 0       0       1       3       0       0       
+C       3       9.153585018     10      10      0       0       0       6.350126988e-05 0       0       2       4       0       0       
+C       4       10.75365224     10      10      0       0       0       -5.820949739e-05        0       0       3       5       0       0       
+C       5       12.35369835     10      10      0       0       0       1.355252716e-21 0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95362 10      10      0       0       0       -1.05835e-05    0       0       2       0       0       0       
-C       2       7.5536  10      10      0       0       0       3.70424e-05     0       0       1       3       0       0       
-C       3       9.15365 10      10      0       0       0       2.03288e-21     0       0       2       4       0       0       
-C       4       10.7537 10      10      0       0       0       -2.64589e-05    0       0       3       5       0       0       
-C       5       12.3537 10      10      0       0       0       2.03288e-21     0       0       4       0       0       0       
+C       1       5.953621182     10      10      0       0       0       -1.058354498e-05        0       0       2       0       0       0       
+C       2       7.553600585     10      10      0       0       0       3.704240743e-05 0       0       1       3       0       0       
+C       3       9.153646334     10      10      0       0       0       2.032879073e-21 0       0       2       4       0       0       
+C       4       10.75365007     10      10      0       0       0       -2.645886245e-05        0       0       3       5       0       0       
+C       5       12.35369835     10      10      0       0       0       2.032879073e-21 0       0       4       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       5.95361 10      10      0       0       0       0       0       0       2       0       0       0       
-C       2       7.55361 10      10      0       0       0       0       0       0       1       3       0       0       
-C       3       9.15365 10      10      0       0       0       0       0       0       2       4       0       0       
-C       4       10.7536 10      10      0       0       0       0       0       0       3       5       0       0       
-C       5       12.3537 10      10      0       0       0       0       0       0       4       0       0       0       
+C       1       5.953610598     10      10      0       0       0       0       0       0       2       0       0       0       
+C       2       7.553610271     10      10      0       0       0       0       0       0       1       3       0       0       
+C       3       9.153646334     10      10      0       0       0       0       0       0       2       4       0       0       
+C       4       10.75364827     10      10      0       0       0       0       0       0       3       5       0       0       
+C       5       12.35369835     10      10      0       0       0       0       0       0       4       0       0       0       

tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data

@@ -1 +1 @@
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
 # Box   20      0       0       0       20      0       0       0       20
-C       1       7.6     10      10      0       0       0       -0.264589       0       0       2       0       0       0       
-C       2       8.7     10      10      0       0       0       0.264589        0       0       1       0       0       0       
+C       1       7.6     10      10      0       0       0       -0.2645886245   0       0       2       0       0       0       
+C       2       8.7     10      10      0       0       0       0.2645886245    0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.57354 10      10      0       0       0       -0.236585       0       0       2       0       0       0       
-C       2       8.72646 10      10      0       0       0       0.236585        0       0       1       0       0       0       
+C       1       7.573541138     10      10      0       0       0       -0.2365845645   0       0       2       0       0       0       
+C       2       8.726458862     10      10      0       0       0       0.2365845645    0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.35001 10      10      0       0       0       -1.05835e-05    0       0       2       0       0       0       
-C       2       8.94999 10      10      0       0       0       1.05835e-05     0       0       1       0       0       0       
+C       1       7.350010748     10      10      0       0       0       -1.058354498e-05        0       0       2       0       0       0       
+C       2       8.949989252     10      10      0       0       0       1.058354498e-05 0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.35    10      10      0       0       0       0       0       0       2       0       0       0       
-C       2       8.95    10      10      0       0       0       0       0       0       1       0       0       0       
+C       1       7.350000748     10      10      0       0       0       0       0       0       2       0       0       0       
+C       2       8.949999252     10      10      0       0       0       0       0       0       1       0       0       0       

tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data

@@ -1 +1 @@
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
 # Box   20      0       0       0       20      0       0       0       20
-C       1       7.6     10      10      0       0       0       -0.264589       0       0       2       0       0       0       
-C       2       8.7     10      10      0       0       0       0.264589        0       0       1       0       0       0       
+C       1       7.6     10      10      0       0       0       -0.2645886245   0       0       2       0       0       0       
+C       2       8.7     10      10      0       0       0       0.2645886245    0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.57354 10      10      0       0       0       -0.236585       0       0       2       0       0       0       
-C       2       8.72646 10      10      0       0       0       0.236585        0       0       1       0       0       0       
+C       1       7.573541138     10      10      0       0       0       -0.2365845645   0       0       2       0       0       0       
+C       2       8.726458862     10      10      0       0       0       0.2365845645    0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.35001 10      10      0       0       0       -1.05835e-05    0       0       2       0       0       0       
-C       2       8.94999 10      10      0       0       0       1.05835e-05     0       0       1       0       0       0       
+C       1       7.350010748     10      10      0       0       0       -1.058354498e-05        0       0       2       0       0       0       
+C       2       8.949989252     10      10      0       0       0       1.058354498e-05 0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.35    10      10      0       0       0       0       0       0       2       0       0       0       
-C       2       8.95    10      10      0       0       0       0       0       0       1       0       0       0       
+C       1       7.350000748     10      10      0       0       0       0       0       0       2       0       0       0       
+C       2       8.949999252     10      10      0       0       0       0       0       0       1       0       0       0       

tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at

@@ -17 +17 @@
 #
 #
-#    MoleCuilder - creates and alters molecular systems
-#    Copyright (C) 2008-2012 University of Bonn
-#
-#    This program is free software: you can redistribute it and/or modify
-#    it under the terms of the GNU General Public License as published by
-#    the Free Software Foundation, either version 3 of the License, or
-#    (at your option) any later version.
-#
-#    This program is distributed in the hope that it will be useful,
-#    but WITHOUT ANY WARRANTY; without even the implied warranty of
-#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-#    GNU General Public License for more details.
-#
-#    You should have received a copy of the GNU General Public License
-#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
-#
 # ReturnValueActions
 

tests/integration/MolecularDynamics/post/ethane.ekin

@@ -2 +2 @@
 0       0       0
 1       1.401   4.43672e-06
-2       12.1231 3.83917e-05
+2       12.1231 3.83918e-05
 3       31.1417 9.86199e-05
 4       54.3465 0.000172105
 5       77.1936 0.000244458
 6       96.0579 0.000304198
-7       109.223 0.000345888
-8       117.141 0.000370965
+7       109.223 0.000345889
+8       117.142 0.000370966
 9       121.858 0.000385901
 10      125.811 0.000398422
@@ -15 +15 @@
 13      139.614 0.000442133
 14      139.133 0.00044061
-15      131.924 0.000417778
+15      131.924 0.000417777
 16      117.233 0.000371254
 17      96.5924 0.00030589
 18      73.5771 0.000233005
-19      52.8127 0.000167248
-20      38.6022 0.000122246
+19      52.8126 0.000167248
+20      38.6023 0.000122246
 21      33.6441 0.000106545
-22      38.2554 0.000121148
+22      38.2553 0.000121147
 23      50.3448 0.000159433
-24      66.1378 0.000209446
+24      66.1376 0.000209446
 25      81.4161 0.00025783
-26      92.8669 0.000294092
-27      99.0621 0.000313711
+26      92.8668 0.000294092
+27      99.0622 0.000313712
 28      100.71  0.00031893
 29      100.06  0.000316871

tests/integration/MolecularDynamics/post/ethane_initial_steps.data

@@ -10 +10 @@
 8       H       6.5145  5.18775 5       0       0       0       0       0       0       2       0       
 # ATOMDATA      Id      type    x=3     u=3     F=3     neighbors=2
-1       C       4.3755  5.44175 5       -3.57001e-05    2.50192e-05     -9.46131e-16    -0.00171518     0.00120202      -4.54564e-14    2       3       
-2       C       5.6245  4.55875 5       3.56454e-05     -3.17775e-05    -9.58856e-16    0.00171255      -0.00152672     -4.60677e-14    1       5       
-3       H       4.3755  6.07075 4.11    -0.000526198    -8.11914e-05    0.000654128     -0.00212163     -0.000327364    0.00263745      1       0       
-4       H       4.3755  6.07075 5.89    -0.000526198    -8.11914e-05    -0.000654128    -0.00212163     -0.000327364    -0.00263745     1       0       
-5       H       5.6245  3.92875 4.11    0.00052635      0.000124357     0.000684368     0.00212224      0.000501409     0.00275937      2       0       
-6       H       5.6245  3.92875 5.89    0.00052635      0.000124357     -0.000684368    0.00212224      0.000501409     -0.00275937     2       0       
-7       H       3.4855  4.81275 5       0.000127026     0.000826265     4.08702e-15     0.000512168     0.0033315       1.64788e-14     1       0       
-8       H       6.5145  5.18775 5       -0.000126677    -0.000832068    4.2714e-15      -0.000510763    -0.0033549      1.72223e-14     2       0       
+1       C       4.3755  5.44175 5       -3.57001469e-05 2.50192479e-05  -9.461310916e-16        -0.001715177858 0.001202024746  -4.545636187e-14        2       3       
+2       C       5.6245  4.55875 5       3.564538842e-05 -3.177753901e-05        -9.588556501e-16        0.001712547041  -0.001526720084 -4.606770055e-14        1       5       
+3       H       4.3755  6.07075 4.11    -0.0005261979678        -8.119135819e-05        0.000654128466  -0.002121630206 -0.0003273635562        0.002637445975  1       0       
+4       H       4.3755  6.07075 5.89    -0.0005261979678        -8.119135819e-05        -0.000654128466 -0.002121630206 -0.0003273635562        -0.002637445975 1       0       
+5       H       5.6245  3.92875 4.11    0.0005263500211 0.0001243574185 0.000684367619  0.002122243285  0.0005014091116 0.00275937024   2       0       
+6       H       5.6245  3.92875 5.89    0.0005263500211 0.0001243574185 -0.000684367619 0.002122243285  0.0005014091116 -0.00275937024  2       0       
+7       H       3.4855  4.81275 5       0.0001270257901 0.0008262654819 4.087023093e-15 0.0005121679859 0.003331502423  1.647884021e-14 1       0       
+8       H       6.5145  5.18775 5       -0.0001266774126        -0.000832068005 4.271404657e-15 -0.0005107633276        -0.003354898196 1.722226667e-14 2       0       

tests/integration/MolecularDynamics/post/methane.ekin

@@ -1 +1 @@
 # Step Temperature [K] Temperature [a.u.]
 0       0       0
-1       0.000863349     2.73407e-09
+1       0.000863351     2.73407e-09
 2       0.00727496      2.30384e-08
-3       0.0176718       5.59635e-08
-4       0.0281436       8.91256e-08
-5       0.03481 1.10237e-07
-6       0.0353156       1.11838e-07
-7       0.0297229       9.4127e-08
+3       0.0176719       5.59635e-08
+4       0.0281436       8.91255e-08
+5       0.0348099       1.10237e-07
+6       0.0353158       1.11838e-07
+7       0.029723        9.41274e-08
 8       0.0204576       6.47853e-08
-9       0.0113366       3.5901e-08
+9       0.0113367       3.59012e-08
 10      0.00606215      1.91977e-08
-11      0.00676705      2.143e-08
-12      0.0131818       4.17442e-08
-13      0.0227414       7.20178e-08
-14      0.0315921       1.00046e-07
-15      0.0361049       1.14337e-07
+11      0.00676706      2.143e-08
+12      0.0131817       4.17441e-08
+13      0.0227414       7.20177e-08
+14      0.0315922       1.00047e-07
+15      0.0361049       1.14338e-07
 16      0.0343052       1.08638e-07
 17      0.0266637       8.4439e-08
-18      0.0159336       5.04589e-08
+18      0.0159337       5.0459e-08
 19      0.00609691      1.93078e-08
 20      0.000826957     2.61882e-09
 21      0.0020693       6.55309e-09
-22      0.00929371      2.94315e-08
-23      0.01971 6.24178e-08
-24      0.0293593       9.29754e-08
-25      0.0346519       1.09736e-07
-26      0.0337482       1.06874e-07
-27      0.0272468       8.62856e-08
-28      0.0179175       5.67414e-08
-29      0.00959432      3.03834e-08
+22      0.00929375      2.94316e-08
+23      0.01971 6.2418e-08
+24      0.0293594       9.29757e-08
+25      0.034652        1.09737e-07
+26      0.0337483       1.06875e-07
+27      0.0272467       8.62853e-08
+28      0.0179175       5.67416e-08
+29      0.00959431      3.03834e-08
 30      0       0

tests/integration/MolecularDynamics/post/methane_initial_steps.data

@@ -7 +7 @@
 5       H       4.639   4.4898  4.116   0       0       0       0       0       0       1       0       
 # ATOMDATA      Id      type    x=3     u=3     F=3     neighbors=2
-1       C       5       4.9998  5       1.95836e-06     3.48866e-06     -5.83454e-16    9.40875e-05     0.000167609     -2.80315e-14    2       3       
-2       H       6.083   4.9998  5       -9.55186e-06    -7.79761e-08    1.76427e-15     -3.85131e-05    -3.144e-07      7.11353e-15     1       0       
-3       H       4.639   6.0208  5       5.1369e-06      6.03163e-07     1.7806e-15      2.0712e-05      2.43195e-06     7.17936e-15     1       0       
-4       H       4.639   4.4898  5.884   -9.46012e-06    -2.10475e-05    2.58715e-05     -3.81432e-05    -8.48635e-05    0.000104314     1       0       
-5       H       4.639   4.4898  4.116   -9.46012e-06    -2.10475e-05    -2.58715e-05    -3.81432e-05    -8.48635e-05    -0.000104314    1       0       
+1       C       5       4.9998  5       1.958361791e-06 3.488664409e-06 -5.834537369e-16        9.408753388e-05 0.0001676093929 -2.803145133e-14        2       3       
+2       H       6.083   4.9998  5       -9.551863799e-06        -7.797612115e-08        1.764267247e-15 -3.851311484e-05        -3.143997205e-07        7.113525541e-15 1       0       
+3       H       4.639   6.0208  5       5.136900187e-06 6.031625326e-07 1.780595646e-15 2.071198155e-05 2.431951331e-06 7.179361647e-15 1       0       
+4       H       4.639   4.4898  5.884   -9.460119121e-06        -2.104748816e-05        2.587154955e-05 -3.81432003e-05 -8.486347224e-05        0.0001043140878 1       0       
+5       H       4.639   4.4898  4.116   -9.460119121e-06        -2.104748816e-05        -2.587154955e-05        -3.81432003e-05 -8.486347224e-05        -0.0001043140878        1       0       

tests/integration/MolecularDynamics/post/water-system.ekin

@@ -1 +1 @@
 # Step Temperature [K] Temperature [a.u.]
 0       0       0
-1       1578.88 0.00500003
-2       12430.3 0.0393643
+1       1578.89 0.00500004
+2       12430.2 0.0393643
 3       26507   0.0839426
 4       35077.8 0.111085
-5       34197.4 0.108297
-6       25566.8 0.0809653
+5       34197.5 0.108297
+6       25566.8 0.0809654
 7       14001.2 0.0443391
-8       4595.55 0.0145533
-9       950.218 0.00300917
+8       4595.58 0.0145533
+9       950.219 0.00300917
 10      4381.29 0.0138747
-11      13703.6 0.0433966
-12      25399.1 0.0804341
-13      34352.2 0.108787
+11      13703.6 0.0433968
+12      25399.1 0.0804342
+13      34352.3 0.108787
 14      35593.2 0.112717
-15      27188.8 0.0861017
-16      12958.7 0.0410378
+15      27188.8 0.0861018
+16      12958.7 0.0410377
 17      1781.96 0.00564314
 18      1581.75 0.00500911
-19      12456.1 0.0394462
-20      26589.9 0.0842055
-21      35058.8 0.111025
-22      33936.4 0.10747
-23      25087.5 0.0794473
-24      13471.1 0.0426603
+19      12456.1 0.0394463
+20      26589.9 0.0842054
+21      35058.7 0.111024
+22      33936.3 0.10747
+23      25087.4 0.0794472
+24      13471.1 0.0426605
 25      4223.04 0.0133736
-26      884.702 0.00280169
-27      4652.58 0.0147339
+26      884.701 0.00280169
+27      4652.61 0.014734
 28      14204.6 0.0449835
-29      25917.7 0.0820766
+29      25917.7 0.0820765
 30      0       0

tests/integration/MolecularDynamics/post/water-system_initial_steps.data

@@ -1 +1 @@
 # ATOMDATA      Id      type    x=3     u=3     F=3     neighbors=2
 # Box   10      0       0       0       10      0       0       0       10
-1       O       2.38667 1.66667 1.66667 0       0       0       0       0       0       2       3       
-2       H       3.10667 1.66667 2.22467 0       0       0       0       0       0       1       0       
-3       H       1.66667 1.66667 2.22467 0       0       0       0       0       0       1       0       
-4       O       2.38667 1.66667 5       0       0       0       0       0       0       5       6       
-5       H       3.10667 1.66667 5.558   0       0       0       0       0       0       4       0       
-6       H       1.66667 1.66667 5.558   0       0       0       0       0       0       4       0       
-7       O       2.38667 1.66667 8.33333 0       0       0       0       0       0       8       9       
-8       H       3.10667 1.66667 8.89133 0       0       0       0       0       0       7       0       
-9       H       1.66667 1.66667 8.89133 0       0       0       0       0       0       7       0       
-10      O       2.38667 5       1.66667 0       0       0       0       0       0       11      12      
-11      H       3.10667 5       2.22467 0       0       0       0       0       0       10      0       
-12      H       1.66667 5       2.22467 0       0       0       0       0       0       10      0       
-13      O       2.38667 5       5       0       0       0       0       0       0       14      15      
-14      H       3.10667 5       5.558   0       0       0       0       0       0       13      0       
-15      H       1.66667 5       5.558   0       0       0       0       0       0       13      0       
-16      O       2.38667 5       8.33333 0       0       0       0       0       0       17      18      
-17      H       3.10667 5       8.89133 0       0       0       0       0       0       16      0       
-18      H       1.66667 5       8.89133 0       0       0       0       0       0       16      0       
-19      O       2.38667 8.33333 1.66667 0       0       0       0       0       0       20      21      
-20      H       3.10667 8.33333 2.22467 0       0       0       0       0       0       19      0       
-21      H       1.66667 8.33333 2.22467 0       0       0       0       0       0       19      0       
-22      O       2.38667 8.33333 5       0       0       0       0       0       0       23      24      
-23      H       3.10667 8.33333 5.558   0       0       0       0       0       0       22      0       
-24      H       1.66667 8.33333 5.558   0       0       0       0       0       0       22      0       
-25      O       2.38667 8.33333 8.33333 0       0       0       0       0       0       26      27      
-26      H       3.10667 8.33333 8.89133 0       0       0       0       0       0       25      0       
-27      H       1.66667 8.33333 8.89133 0       0       0       0       0       0       25      0       
-28      O       5.72    1.66667 1.66667 0       0       0       0       0       0       29      30      
-29      H       6.44    1.66667 2.22467 0       0       0       0       0       0       28      0       
-30      H       5       1.66667 2.22467 0       0       0       0       0       0       28      0       
-31      O       5.72    1.66667 5       0       0       0       0       0       0       32      33      
-32      H       6.44    1.66667 5.558   0       0       0       0       0       0       31      0       
-33      H       5       1.66667 5.558   0       0       0       0       0       0       31      0       
-34      O       5.72    1.66667 8.33333 0       0       0       0       0       0       35      36      
-35      H       6.44    1.66667 8.89133 0       0       0       0       0       0       34      0       
-36      H       5       1.66667 8.89133 0       0       0       0       0       0       34      0       
-37      O       5.72    5       1.66667 0       0       0       0       0       0       38      39      
-38      H       6.44    5       2.22467 0       0       0       0       0       0       37      0       
-39      H       5       5       2.22467 0       0       0       0       0       0       37      0       
+1       O       2.386666667     1.666666667     1.666666667     0       0       0       0       0       0       2       3       
+2       H       3.106666667     1.666666667     2.224666667     0       0       0       0       0       0       1       0       
+3       H       1.666666667     1.666666667     2.224666667     0       0       0       0       0       0       1       0       
+4       O       2.386666667     1.666666667     5       0       0       0       0       0       0       5       6       
+5       H       3.106666667     1.666666667     5.558   0       0       0       0       0       0       4       0       
+6       H       1.666666667     1.666666667     5.558   0       0       0       0       0       0       4       0       
+7       O       2.386666667     1.666666667     8.333333333     0       0       0       0       0       0       8       9       
+8       H       3.106666667     1.666666667     8.891333333     0       0       0       0       0       0       7       0       
+9       H       1.666666667     1.666666667     8.891333333     0       0       0       0       0       0       7       0       
+10      O       2.386666667     5       1.666666667     0       0       0       0       0       0       11      12      
+11      H       3.106666667     5       2.224666667     0       0       0       0       0       0       10      0       
+12      H       1.666666667     5       2.224666667     0       0       0       0       0       0       10      0       
+13      O       2.386666667     5       5       0       0       0       0       0       0       14      15      
+14      H       3.106666667     5       5.558   0       0       0       0       0       0       13      0       
+15      H       1.666666667     5       5.558   0       0       0       0       0       0       13      0       
+16      O       2.386666667     5       8.333333333     0       0       0       0       0       0       17      18      
+17      H       3.106666667     5       8.891333333     0       0       0       0       0       0       16      0       
+18      H       1.666666667     5       8.891333333     0       0       0       0       0       0       16      0       
+19      O       2.386666667     8.333333333     1.666666667     0       0       0       0       0       0       20      21      
+20      H       3.106666667     8.333333333     2.224666667     0       0       0       0       0       0       19      0       
+21      H       1.666666667     8.333333333     2.224666667     0       0       0       0       0       0       19      0       
+22      O       2.386666667     8.333333333     5       0       0       0       0       0       0       23      24      
+23      H       3.106666667     8.333333333     5.558   0       0       0       0       0       0       22      0       
+24      H       1.666666667     8.333333333     5.558   0       0       0       0       0       0       22      0       
+25      O       2.386666667     8.333333333     8.333333333     0       0       0       0       0       0       26      27      
+26      H       3.106666667     8.333333333     8.891333333     0       0       0       0       0       0       25      0       
+27      H       1.666666667     8.333333333     8.891333333     0       0       0       0       0       0       25      0       
+28      O       5.72    1.666666667     1.666666667     0       0       0       0       0       0       29      30      
+29      H       6.44    1.666666667     2.224666667     0       0       0       0       0       0       28      0       
+30      H       5       1.666666667     2.224666667     0       0       0       0       0       0       28      0       
+31      O       5.72    1.666666667     5       0       0       0       0       0       0       32      33      
+32      H       6.44    1.666666667     5.558   0       0       0       0       0       0       31      0       
+33      H       5       1.666666667     5.558   0       0       0       0       0       0       31      0       
+34      O       5.72    1.666666667     8.333333333     0       0       0       0       0       0       35      36      
+35      H       6.44    1.666666667     8.891333333     0       0       0       0       0       0       34      0       
+36      H       5       1.666666667     8.891333333     0       0       0       0       0       0       34      0       
+37      O       5.72    5       1.666666667     0       0       0       0       0       0       38      39      
+38      H       6.44    5       2.224666667     0       0       0       0       0       0       37      0       
+39      H       5       5       2.224666667     0       0       0       0       0       0       37      0       
 40      O       5.72    5       5       0       0       0       0       0       0       41      42      
 41      H       6.44    5       5.558   0       0       0       0       0       0       40      0       
 42      H       5       5       5.558   0       0       0       0       0       0       40      0       
-43      O       5.72    5       8.33333 0       0       0       0       0       0       44      45      
-44      H       6.44    5       8.89133 0       0       0       0       0       0       43      0       
-45      H       5       5       8.89133 0       0       0       0       0       0       43      0       
-46      O       5.72    8.33333 1.66667 0       0       0       0       0       0       47      48      
-47      H       6.44    8.33333 2.22467 0       0       0       0       0       0       46      0       
-48      H       5       8.33333 2.22467 0       0       0       0       0       0       46      0       
-49      O       5.72    8.33333 5       0       0       0       0       0       0       50      51      
-50      H       6.44    8.33333 5.558   0       0       0       0       0       0       49      0       
-51      H       5       8.33333 5.558   0       0       0       0       0       0       49      0       
-52      O       5.72    8.33333 8.33333 0       0       0       0       0       0       53      54      
-53      H       6.44    8.33333 8.89133 0       0       0       0       0       0       52      0       
-54      H       5       8.33333 8.89133 0       0       0       0       0       0       52      0       
-55      O       9.05333 1.66667 1.66667 0       0       0       0       0       0       56      57      
-56      H       9.77333 1.66667 2.22467 0       0       0       0       0       0       55      0       
-57      H       8.33333 1.66667 2.22467 0       0       0       0       0       0       55      0       
-58      O       9.05333 1.66667 5       0       0       0       0       0       0       59      60      
-59      H       9.77333 1.66667 5.558   0       0       0       0       0       0       58      0       
-60      H       8.33333 1.66667 5.558   0       0       0       0       0       0       58      0       
-61      O       9.05333 1.66667 8.33333 0       0       0       0       0       0       62      63      
-62      H       9.77333 1.66667 8.89133 0       0       0       0       0       0       61      0       
-63      H       8.33333 1.66667 8.89133 0       0       0       0       0       0       61      0       
-64      O       9.05333 5       1.66667 0       0       0       0       0       0       65      66      
-65      H       9.77333 5       2.22467 0       0       0       0       0       0       64      0       
-66      H       8.33333 5       2.22467 0       0       0       0       0       0       64      0       
-67      O       9.05333 5       5       0       0       0       0       0       0       68      69      
-68      H       9.77333 5       5.558   0       0       0       0       0       0       67      0       
-69      H       8.33333 5       5.558   0       0       0       0       0       0       67      0       
-70      O       9.05333 5       8.33333 0       0       0       0       0       0       71      72      
-71      H       9.77333 5       8.89133 0       0       0       0       0       0       70      0       
-72      H       8.33333 5       8.89133 0       0       0       0       0       0       70      0       
-73      O       9.05333 8.33333 1.66667 0       0       0       0       0       0       74      75      
-74      H       9.77333 8.33333 2.22467 0       0       0       0       0       0       73      0       
-75      H       8.33333 8.33333 2.22467 0       0       0       0       0       0       73      0       
-76      O       9.05333 8.33333 5       0       0       0       0       0       0       77      78      
-77      H       9.77333 8.33333 5.558   0       0       0       0       0       0       76      0       
-78      H       8.33333 8.33333 5.558   0       0       0       0       0       0       76      0       
-79      O       9.05333 8.33333 8.33333 0       0       0       0       0       0       80      81      
-80      H       9.77333 8.33333 8.89133 0       0       0       0       0       0       79      0       
-81      H       8.33333 8.33333 8.89133 0       0       0       0       0       0       79      0       
+43      O       5.72    5       8.333333333     0       0       0       0       0       0       44      45      
+44      H       6.44    5       8.891333333     0       0       0       0       0       0       43      0       
+45      H       5       5       8.891333333     0       0       0       0       0       0       43      0       
+46      O       5.72    8.333333333     1.666666667     0       0       0       0       0       0       47      48      
+47      H       6.44    8.333333333     2.224666667     0       0       0       0       0       0       46      0       
+48      H       5       8.333333333     2.224666667     0       0       0       0       0       0       46      0       
+49      O       5.72    8.333333333     5       0       0       0       0       0       0       50      51      
+50      H       6.44    8.333333333     5.558   0       0       0       0       0       0       49      0       
+51      H       5       8.333333333     5.558   0       0       0       0       0       0       49      0       
+52      O       5.72    8.333333333     8.333333333     0       0       0       0       0       0       53      54      
+53      H       6.44    8.333333333     8.891333333     0       0       0       0       0       0       52      0       
+54      H       5       8.333333333     8.891333333     0       0       0       0       0       0       52      0       
+55      O       9.053333333     1.666666667     1.666666667     0       0       0       0       0       0       56      57      
+56      H       9.773333333     1.666666667     2.224666667     0       0       0       0       0       0       55      0       
+57      H       8.333333333     1.666666667     2.224666667     0       0       0       0       0       0       55      0       
+58      O       9.053333333     1.666666667     5       0       0       0       0       0       0       59      60      
+59      H       9.773333333     1.666666667     5.558   0       0       0       0       0       0       58      0       
+60      H       8.333333333     1.666666667     5.558   0       0       0       0       0       0       58      0       
+61      O       9.053333333     1.666666667     8.333333333     0       0       0       0       0       0       62      63      
+62      H       9.773333333     1.666666667     8.891333333     0       0       0       0       0       0       61      0       
+63      H       8.333333333     1.666666667     8.891333333     0       0       0       0       0       0       61      0       
+64      O       9.053333333     5       1.666666667     0       0       0       0       0       0       65      66      
+65      H       9.773333333     5       2.224666667     0       0       0       0       0       0       64      0       
+66      H       8.333333333     5       2.224666667     0       0       0       0       0       0       64      0       
+67      O       9.053333333     5       5       0       0       0       0       0       0       68      69      
+68      H       9.773333333     5       5.558   0       0       0       0       0       0       67      0       
+69      H       8.333333333     5       5.558   0       0       0       0       0       0       67      0       
+70      O       9.053333333     5       8.333333333     0       0       0       0       0       0       71      72      
+71      H       9.773333333     5       8.891333333     0       0       0       0       0       0       70      0       
+72      H       8.333333333     5       8.891333333     0       0       0       0       0       0       70      0       
+73      O       9.053333333     8.333333333     1.666666667     0       0       0       0       0       0       74      75      
+74      H       9.773333333     8.333333333     2.224666667     0       0       0       0       0       0       73      0       
+75      H       8.333333333     8.333333333     2.224666667     0       0       0       0       0       0       73      0       
+76      O       9.053333333     8.333333333     5       0       0       0       0       0       0       77      78      
+77      H       9.773333333     8.333333333     5.558   0       0       0       0       0       0       76      0       
+78      H       8.333333333     8.333333333     5.558   0       0       0       0       0       0       76      0       
+79      O       9.053333333     8.333333333     8.333333333     0       0       0       0       0       0       80      81      
+80      H       9.773333333     8.333333333     8.891333333     0       0       0       0       0       0       79      0       
+81      H       8.333333333     8.333333333     8.891333333     0       0       0       0       0       0       79      0       
 # ATOMDATA      Id      type    x=3     u=3     F=3     neighbors=2
-1       O       2.38667 1.66667 1.66667 -1.99725e-16    -3.55691e-16    -0.000554706    -1.27852e-14    -2.27628e-14    -0.035499       2       3       
-2       H       3.10667 1.66667 2.22467 0.00836884      -3.85638e-15    0.00440215      0.0337432       -1.55489e-14    0.0177495       1       0       
-3       H       1.66667 1.66667 2.22467 -0.00836884     -3.84982e-15    0.00440215      -0.0337432      -1.55225e-14    0.0177495       1       0       
-4       O       2.38667 1.66667 5       -2.24374e-16    -3.5714e-16     -0.000554706    -1.43627e-14    -2.28556e-14    -0.035499       5       6       
-5       H       3.10667 1.66667 5.558   0.00836884      -3.8392e-15     0.00440215      0.0337432       -1.54797e-14    0.0177495       4       0       
-6       H       1.66667 1.66667 5.558   -0.00836884     -3.84399e-15    0.00440215      -0.0337432      -1.5499e-14     0.0177495       4       0       
-7       O       2.38667 1.66667 8.33333 -2.24813e-16    -3.56947e-16    -0.000554706    -1.43908e-14    -2.28432e-14    -0.035499       8       9       
-8       H       3.10667 1.66667 8.89133 0.00836884      -3.84194e-15    0.00440215      0.0337432       -1.54907e-14    0.0177495       7       0       
-9       H       1.66667 1.66667 8.89133 -0.00836884     -3.84432e-15    0.00440215      -0.0337432      -1.55003e-14    0.0177495       7       0       
-10      O       2.38667 5       1.66667 -1.96327e-16    5.5246e-16      -0.000554706    -1.25678e-14    3.53552e-14     -0.035499       11      12      
-11      H       3.10667 5       2.22467 0.00836884      -3.33862e-15    0.00440215      0.0337432       -1.34613e-14    0.0177495       10      0       
-12      H       1.66667 5       2.22467 -0.00836884     -3.33018e-15    0.00440215      -0.0337432      -1.34273e-14    0.0177495       10      0       
-13      O       2.38667 5       5       -1.98461e-16    5.50834e-16     -0.000554706    -1.27043e-14    3.52512e-14     -0.035499       14      15      
-14      H       3.10667 5       5.558   0.00836884      -3.32185e-15    0.00440215      0.0337432       -1.33937e-14    0.0177495       13      0       
-15      H       1.66667 5       5.558   -0.00836884     -3.32115e-15    0.00440215      -0.0337432      -1.33909e-14    0.0177495       13      0       
-16      O       2.38667 5       8.33333 -2.32186e-16    5.52318e-16     -0.000554706    -1.48626e-14    3.53461e-14     -0.035499       17      18      
-17      H       3.10667 5       8.89133 0.00836884      -3.33964e-15    0.00440215      0.0337432       -1.34654e-14    0.0177495       16      0       
-18      H       1.66667 5       8.89133 -0.00836884     -3.32691e-15    0.00440215      -0.0337432      -1.34141e-14    0.0177495       16      0       
-19      O       2.38667 8.33333 1.66667 -2.36293e-16    1.12955e-15     -0.000554706    -1.51254e-14    7.22868e-14     -0.035499       20      21      
-20      H       3.10667 8.33333 2.22467 0.00836884      -3.33239e-15    0.00440215      0.0337432       -1.34362e-14    0.0177495       19      0       
-21      H       1.66667 8.33333 2.22467 -0.00836884     -3.344e-15      0.00440215      -0.0337432      -1.3483e-14     0.0177495       19      0       
-22      O       2.38667 8.33333 5       -2.05665e-16    1.12956e-15     -0.000554706    -1.31654e-14    7.22871e-14     -0.035499       23      24      
-23      H       3.10667 8.33333 5.558   0.00836884      -3.33176e-15    0.00440215      0.0337432       -1.34337e-14    0.0177495       22      0       
-24      H       1.66667 8.33333 5.558   -0.00836884     -3.34468e-15    0.00440215      -0.0337432      -1.34858e-14    0.0177495       22      0       
-25      O       2.38667 8.33333 8.33333 -1.94746e-16    1.13197e-15     -0.000554706    -1.24666e-14    7.24414e-14     -0.035499       26      27      
-26      H       3.10667 8.33333 8.89133 0.00836884      -3.35861e-15    0.00440215      0.0337432       -1.35419e-14    0.0177495       25      0       
-27      H       1.66667 8.33333 8.89133 -0.00836884     -3.35613e-15    0.00440215      -0.0337432      -1.35319e-14    0.0177495       25      0       
-28      O       5.72    1.66667 1.66667 3.87324e-16     -3.56853e-16    -0.000554706    2.47835e-14     -2.28372e-14    -0.035499       29      30      
-29      H       6.44    1.66667 2.22467 0.00836884      -3.84932e-15    0.00440215      0.0337432       -1.55205e-14    0.0177495       28      0       
-30      H       5       1.66667 2.22467 -0.00836884     -3.83843e-15    0.00440215      -0.0337432      -1.54766e-14    0.0177495       28      0       
-31      O       5.72    1.66667 5       3.6868e-16      -3.57859e-16    -0.000554706    2.35904e-14     -2.29015e-14    -0.035499       32      33      
-32      H       6.44    1.66667 5.558   0.00836884      -3.83265e-15    0.00440215      0.0337432       -1.54532e-14    0.0177495       31      0       
-33      H       5       1.66667 5.558   -0.00836884     -3.83914e-15    0.00440215      -0.0337432      -1.54794e-14    0.0177495       31      0       
-34      O       5.72    1.66667 8.33333 4.01133e-16     -3.56666e-16    -0.000554706    2.56672e-14     -2.28252e-14    -0.035499       35      36      
-35      H       6.44    1.66667 8.89133 0.00836884      -3.8376e-15     0.00440215      0.0337432       -1.54732e-14    0.0177495       34      0       
-36      H       5       1.66667 8.89133 -0.00836884     -3.85312e-15    0.00440215      -0.0337432      -1.55358e-14    0.0177495       34      0       
-37      O       5.72    5       1.66667 4.22362e-16     5.51017e-16     -0.000554706    2.70258e-14     3.52629e-14     -0.035499       38      39      
-38      H       6.44    5       2.22467 0.00836884      -3.32108e-15    0.00440215      0.0337432       -1.33906e-14    0.0177495       37      0       
-39      H       5       5       2.22467 -0.00836884     -3.32483e-15    0.00440215      -0.0337432      -1.34057e-14    0.0177495       37      0       
-40      O       5.72    5       5       4.10709e-16     5.52892e-16     -0.000554706    2.62801e-14     3.53829e-14     -0.035499       41      42      
-41      H       6.44    5       5.558   0.00836884      -3.34003e-15    0.00440215      0.0337432       -1.3467e-14     0.0177495       40      0       
-42      H       5       5       5.558   -0.00836884     -3.33564e-15    0.00440215      -0.0337432      -1.34493e-14    0.0177495       40      0       
-43      O       5.72    5       8.33333 4.32237e-16     5.5306e-16      -0.000554706    2.76578e-14     3.53936e-14     -0.035499       44      45      
-44      H       6.44    5       8.89133 0.00836884      -3.34415e-15    0.00440215      0.0337432       -1.34836e-14    0.0177495       43      0       
-45      H       5       5       8.89133 -0.00836884     -3.33419e-15    0.00440215      -0.0337432      -1.34435e-14    0.0177495       43      0       
-46      O       5.72    8.33333 1.66667 3.527e-16       1.13108e-15     -0.000554706    2.25678e-14     7.23846e-14     -0.035499       47      48      
-47      H       6.44    8.33333 2.22467 0.00836884      -3.35237e-15    0.00440215      0.0337432       -1.35168e-14    0.0177495       46      0       
-48      H       5       8.33333 2.22467 -0.00836884     -3.34825e-15    0.00440215      -0.0337432      -1.35002e-14    0.0177495       46      0       
-49      O       5.72    8.33333 5       4.02439e-16     1.13056e-15     -0.000554706    2.57508e-14     7.23512e-14     -0.035499       50      51      
-50      H       6.44    8.33333 5.558   0.00836884      -3.34285e-15    0.00440215      0.0337432       -1.34784e-14    0.0177495       49      0       
-51      H       5       8.33333 5.558   -0.00836884     -3.34949e-15    0.00440215      -0.0337432      -1.35052e-14    0.0177495       49      0       
-52      O       5.72    8.33333 8.33333 4.04472e-16     1.13097e-15     -0.000554706    2.5881e-14      7.23775e-14     -0.035499       53      54      
-53      H       6.44    8.33333 8.89133 0.00836884      -3.34475e-15    0.00440215      0.0337432       -1.3486e-14     0.0177495       52      0       
-54      H       5       8.33333 8.89133 -0.00836884     -3.35413e-15    0.00440215      -0.0337432      -1.35238e-14    0.0177495       52      0       
-55      O       9.05333 1.66667 1.66667 -1.62161e-15    -3.55564e-16    -0.000554706    -1.0378e-13     -2.27547e-14    -0.035499       56      57      
-56      H       9.77333 1.66667 2.22467 0.00836884      -3.86753e-15    0.00440215      0.0337432       -1.55939e-14    0.0177495       55      0       
-57      H       8.33333 1.66667 2.22467 -0.00836884     -3.84069e-15    0.00440215      -0.0337432      -1.54857e-14    0.0177495       55      0       
-58      O       9.05333 1.66667 5       -1.64636e-15    -3.56749e-16    -0.000554706    -1.05364e-13    -2.28305e-14    -0.035499       59      60      
-59      H       9.77333 1.66667 5.558   0.00836884      -3.84647e-15    0.00440215      0.0337432       -1.5509e-14     0.0177495       58      0       
-60      H       8.33333 1.66667 5.558   -0.00836884     -3.84293e-15    0.00440215      -0.0337432      -1.54947e-14    0.0177495       58      0       
-61      O       9.05333 1.66667 8.33333 -1.60748e-15    -3.56704e-16    -0.000554706    -1.02876e-13    -2.28277e-14    -0.035499       62      63      
-62      H       9.77333 1.66667 8.89133 0.00836884      -3.84893e-15    0.00440215      0.0337432       -1.55189e-14    0.0177495       61      0       
-63      H       8.33333 1.66667 8.89133 -0.00836884     -3.84119e-15    0.00440215      -0.0337432      -1.54877e-14    0.0177495       61      0       
-64      O       9.05333 5       1.66667 -1.5959e-15     5.51828e-16     -0.000554706    -1.02135e-13    3.53148e-14     -0.035499       65      66      
-65      H       9.77333 5       2.22467 0.00836884      -3.33191e-15    0.00440215      0.0337432       -1.34343e-14    0.0177495       64      0       
-66      H       8.33333 5       2.22467 -0.00836884     -3.32686e-15    0.00440215      -0.0337432      -1.34139e-14    0.0177495       64      0       
-67      O       9.05333 5       5       -1.58397e-15    5.53497e-16     -0.000554706    -1.01371e-13    3.54216e-14     -0.035499       68      69      
-68      H       9.77333 5       5.558   0.00836884      -3.3431e-15     0.00440215      0.0337432       -1.34794e-14    0.0177495       67      0       
-69      H       8.33333 5       5.558   -0.00836884     -3.34218e-15    0.00440215      -0.0337432      -1.34757e-14    0.0177495       67      0       
-70      O       9.05333 5       8.33333 -1.57996e-15    5.52766e-16     -0.000554706    -1.01115e-13    3.53748e-14     -0.035499       71      72      
-71      H       9.77333 5       8.89133 0.00836884      -3.33708e-15    0.00440215      0.0337432       -1.34551e-14    0.0177495       70      0       
-72      H       8.33333 5       8.89133 -0.00836884     -3.33659e-15    0.00440215      -0.0337432      -1.34531e-14    0.0177495       70      0       
-73      O       9.05333 8.33333 1.66667 -1.62041e-15    1.13186e-15     -0.000554706    -1.03703e-13    7.24348e-14     -0.035499       74      75      
-74      H       9.77333 8.33333 2.22467 0.00836884      -3.3613e-15     0.00440215      0.0337432       -1.35528e-14    0.0177495       73      0       
-75      H       8.33333 8.33333 2.22467 -0.00836884     -3.35177e-15    0.00440215      -0.0337432      -1.35143e-14    0.0177495       73      0       
-76      O       9.05333 8.33333 5       -1.61633e-15    1.13005e-15     -0.000554706    -1.03442e-13    7.2319e-14      -0.035499       77      78      
-77      H       9.77333 8.33333 5.558   0.00836884      -3.33993e-15    0.00440215      0.0337432       -1.34666e-14    0.0177495       76      0       
-78      H       8.33333 8.33333 5.558   -0.00836884     -3.34443e-15    0.00440215      -0.0337432      -1.34848e-14    0.0177495       76      0       
-79      O       9.05333 8.33333 8.33333 -1.55899e-15    1.13241e-15     -0.000554706    -9.97729e-14    7.24698e-14     -0.035499       80      81      
-80      H       9.77333 8.33333 8.89133 0.00836884      -3.363e-15      0.00440215      0.0337432       -1.35596e-14    0.0177495       79      0       
-81      H       8.33333 8.33333 8.89133 -0.00836884     -3.35876e-15    0.00440215      -0.0337432      -1.35425e-14    0.0177495       79      0       
+1       O       2.386666667     1.666666667     1.666666667     -1.997246889e-16        -3.55691333e-16 -0.0005547061447        -1.278523298e-14        -2.276282255e-14        -0.03549897444  2       3       
+2       H       3.106666667     1.666666667     2.224666667     0.008368844759  -3.856377236e-15        0.004402154568  0.03374318207   -1.554891301e-14        0.01774948722   1       0       
+3       H       1.666666667     1.666666667     2.224666667     -0.008368844759 -3.849817132e-15        0.004402154568  -0.03374318207  -1.552246268e-14        0.01774948722   1       0       
+4       O       2.386666667     1.666666667     5       -2.243735318e-16        -3.571404991e-16        -0.0005547061447        -1.436266032e-14        -2.285556338e-14        -0.03549897444  5       6       
+5       H       3.106666667     1.666666667     5.558   0.008368844759  -3.839203029e-15        0.004402154568  0.03374318207   -1.547966661e-14        0.01774948722   4       0       
+6       H       1.666666667     1.666666667     5.558   -0.008368844759 -3.84399014e-15 0.004402154568  -0.03374318207  -1.549896824e-14        0.01774948722   4       0       
+7       O       2.386666667     1.666666667     8.333333333     -2.248128252e-16        -3.569472075e-16        -0.0005547061447        -1.439077334e-14        -2.284319349e-14        -0.03549897444  8       9       
+8       H       3.106666667     1.666666667     8.891333333     0.008368844759  -3.841942343e-15        0.004402154568  0.03374318207   -1.549071153e-14        0.01774948722   7       0       
+9       H       1.666666667     1.666666667     8.891333333     -0.008368844759 -3.844318756e-15        0.004402154568  -0.03374318207  -1.550029322e-14        0.01774948722   7       0       
+10      O       2.386666667     5       1.666666667     -1.963268889e-16        5.524596033e-16 -0.0005547061447        -1.256778736e-14        3.535520477e-14 -0.03549897444  11      12      
+11      H       3.106666667     5       2.224666667     0.008368844759  -3.338624811e-15        0.004402154568  0.03374318207   -1.346133524e-14        0.01774948722   10      0       
+12      H       1.666666667     5       2.224666667     -0.008368844759 -3.330183169e-15        0.004402154568  -0.03374318207  -1.342729854e-14        0.01774948722   10      0       
+13      O       2.386666667     5       5       -1.984605997e-16        5.508339935e-16 -0.0005547061447        -1.270433632e-14        3.525117225e-14 -0.03549897444  14      15      
+14      H       3.106666667     5       5.558   0.008368844759  -3.321851548e-15        0.004402154568  0.03374318207   -1.339370544e-14        0.01774948722   13      0       
+15      H       1.666666667     5       5.558   -0.008368844759 -3.321154714e-15        0.004402154568  -0.03374318207  -1.339089581e-14        0.01774948722   13      0       
+16      O       2.386666667     5       8.333333333     -2.321857823e-16        5.523175311e-16 -0.0005547061447        -1.486261311e-14        3.534611272e-14 -0.03549897444  17      18      
+17      H       3.106666667     5       8.891333333     0.008368844759  -3.339643059e-15        0.004402154568  0.03374318207   -1.346544081e-14        0.01774948722   16      0       
+18      H       1.666666667     5       8.891333333     -0.008368844759 -3.326909947e-15        0.004402154568  -0.03374318207  -1.341410091e-14        0.01774948722   16      0       
+19      O       2.386666667     8.333333333     1.666666667     -2.362927274e-16        1.129552405e-15 -0.0005547061447        -1.512544117e-14        7.228683569e-14 -0.03549897444  20      21      
+20      H       3.106666667     8.333333333     2.224666667     0.008368844759  -3.332391643e-15        0.004402154568  0.03374318207   -1.343620311e-14        0.01774948722   19      0       
+21      H       1.666666667     8.333333333     2.224666667     -0.008368844759 -3.34399934e-15 0.004402154568  -0.03374318207  -1.348300534e-14        0.01774948722   19      0       
+22      O       2.386666667     8.333333333     5       -2.056650116e-16        1.12955606e-15  -0.0005547061447        -1.316538987e-14        7.228706962e-14 -0.03549897444  23      24      
+23      H       3.106666667     8.333333333     5.558   0.008368844759  -3.331764859e-15        0.004402154568  0.03374318207   -1.343367591e-14        0.01774948722   22      0       
+24      H       1.666666667     8.333333333     5.558   -0.008368844759 -3.344684143e-15        0.004402154568  -0.03374318207  -1.348576646e-14        0.01774948722   22      0       
+25      O       2.386666667     8.333333333     8.333333333     -1.947463291e-16        1.13196827e-15  -0.0005547061447        -1.246663786e-14        7.244144141e-14 -0.03549897444  26      27      
+26      H       3.106666667     8.333333333     8.891333333     0.008368844759  -3.358607042e-15        0.004402154568  0.03374318207   -1.354190359e-14        0.01774948722   25      0       
+27      H       1.666666667     8.333333333     8.891333333     -0.008368844759 -3.356128615e-15        0.004402154568  -0.03374318207  -1.353191057e-14        0.01774948722   25      0       
+28      O       5.72    1.666666667     1.666666667     3.873237139e-16 -3.56852997e-16 -0.0005547061447        2.478351661e-14 -2.28371644e-14 -0.03549897444  29      30      
+29      H       6.44    1.666666667     2.224666667     0.008368844759  -3.849322481e-15        0.004402154568  0.03374318207   -1.552046824e-14        0.01774948722   28      0       
+30      H       5       1.666666667     2.224666667     -0.008368844759 -3.83843393e-15 0.004402154568  -0.03374318207  -1.54765656e-14 0.01774948722   28      0       
+31      O       5.72    1.666666667     5       3.68679743e-16  -3.578589999e-16        -0.0005547061447        2.359037705e-14 -2.290154456e-14        -0.03549897444  32      33      
+32      H       6.44    1.666666667     5.558   0.008368844759  -3.83265041e-15 0.004402154568  0.03374318207   -1.545324645e-14        0.01774948722   31      0       
+33      H       5       1.666666667     5.558   -0.008368844759 -3.839138698e-15        0.004402154568  -0.03374318207  -1.547940723e-14        0.01774948722   31      0       
+34      O       5.72    1.666666667     8.333333333     4.011327678e-16 -3.566660461e-16        -0.0005547061447        2.566724082e-14 -2.282520029e-14        -0.03549897444  35      36      
+35      H       6.44    1.666666667     8.891333333     0.008368844759  -3.837603809e-15        0.004402154568  0.03374318207   -1.547321856e-14        0.01774948722   34      0       
+36      H       5       1.666666667     8.891333333     -0.008368844759 -3.853119891e-15        0.004402154568  -0.03374318207  -1.55357794e-14 0.01774948722   34      0       
+37      O       5.72    5       1.666666667     4.223622942e-16 5.510170153e-16 -0.0005547061447        2.702584559e-14 3.526288491e-14 -0.03549897444  38      39      
+38      H       6.44    5       2.224666667     0.008368844759  -3.321078845e-15        0.004402154568  0.03374318207   -1.33905899e-14 0.01774948722   37      0       
+39      H       5       5       2.224666667     -0.008368844759 -3.324832343e-15        0.004402154568  -0.03374318207  -1.340572401e-14        0.01774948722   37      0       
+40      O       5.72    5       5       4.107093641e-16 5.528919359e-16 -0.0005547061447        2.628010468e-14 3.538287233e-14 -0.03549897444  41      42      
+41      H       6.44    5       5.558   0.008368844759  -3.34003147e-15 0.004402154568  0.03374318207   -1.346700689e-14        0.01774948722   40      0       
+42      H       5       5       5.558   -0.008368844759 -3.335638502e-15        0.004402154568  -0.03374318207  -1.344929444e-14        0.01774948722   40      0       
+43      O       5.72    5       8.333333333     4.322374307e-16 5.530601452e-16 -0.0005547061447        2.765781483e-14 3.539363705e-14 -0.03549897444  44      45      
+44      H       6.44    5       8.891333333     0.008368844759  -3.344148577e-15        0.004402154568  0.03374318207   -1.348360706e-14        0.01774948722   43      0       
+45      H       5       5       8.891333333     -0.008368844759 -3.334191218e-15        0.004402154568  -0.03374318207  -1.344345899e-14        0.01774948722   43      0       
+46      O       5.72    8.333333333     1.666666667     3.527002211e-16 1.131079331e-15 -0.0005547061447        2.256775157e-14 7.238455283e-14 -0.03549897444  47      48      
+47      H       6.44    8.333333333     2.224666667     0.008368844759  -3.352374875e-15        0.004402154568  0.03374318207   -1.351677549e-14        0.01774948722   46      0       
+48      H       5       8.333333333     2.224666667     -0.008368844759 -3.348251512e-15        0.004402154568  -0.03374318207  -1.35001501e-14 0.01774948722   46      0       
+49      O       5.72    8.333333333     5       4.024389933e-16 1.130557614e-15 -0.0005547061447        2.575083403e-14 7.235116507e-14 -0.03549897444  50      51      
+50      H       6.44    8.333333333     5.558   0.008368844759  -3.342853722e-15        0.004402154568  0.03374318207   -1.347838621e-14        0.01774948722   49      0       
+51      H       5       8.333333333     5.558   -0.008368844759 -3.349491971e-15        0.004402154568  -0.03374318207  -1.350515163e-14        0.01774948722   49      0       
+52      O       5.72    8.333333333     8.333333333     4.044722942e-16 1.130969176e-15 -0.0005547061447        2.588095716e-14 7.237750339e-14 -0.03549897444  53      54      
+53      H       6.44    8.333333333     8.891333333     0.008368844759  -3.344749329e-15        0.004402154568  0.03374318207   -1.348602929e-14        0.01774948722   52      0       
+54      H       5       8.333333333     8.891333333     -0.008368844759 -3.354128683e-15        0.004402154568  -0.03374318207  -1.352384685e-14        0.01774948722   52      0       
+55      O       9.053333333     1.666666667     1.666666667     -1.62160808e-15 -3.555639294e-16        -0.0005547061447        -1.037800825e-13        -2.275466923e-14        -0.03549897444  56      57      
+56      H       9.773333333     1.666666667     2.224666667     0.008368844759  -3.867525325e-15        0.004402154568  0.03374318207   -1.559386211e-14        0.01774948722   55      0       
+57      H       8.333333333     1.666666667     2.224666667     -0.008368844759 -3.840691196e-15        0.004402154568  -0.03374318207  -1.54856669e-14 0.01774948722   55      0       
+58      O       9.053333333     1.666666667     5       -1.646361815e-15        -3.567492875e-16        -0.0005547061447        -1.053642225e-13        -2.28305274e-14 -0.03549897444  59      60      
+59      H       9.773333333     1.666666667     5.558   0.008368844759  -3.846472516e-15        0.004402154568  0.03374318207   -1.550897719e-14        0.01774948722   58      0       
+60      H       8.333333333     1.666666667     5.558   -0.008368844759 -3.842929974e-15        0.004402154568  -0.03374318207  -1.549469366e-14        0.01774948722   58      0       
+61      O       9.053333333     1.666666667     8.333333333     -1.607477176e-15        -3.567044484e-16        -0.0005547061447        -1.028757612e-13        -2.282765788e-14        -0.03549897444  62      63      
+62      H       9.773333333     1.666666667     8.891333333     0.008368844759  -3.848928587e-15        0.004402154568  0.03374318207   -1.551888006e-14        0.01774948722   61      0       
+63      H       8.333333333     1.666666667     8.891333333     -0.008368844759 -3.841185589e-15        0.004402154568  -0.03374318207  -1.54876603e-14 0.01774948722   61      0       
+64      O       9.053333333     5       1.666666667     -1.595895071e-15        5.518275566e-16 -0.0005547061447        -1.021345528e-13        3.531475631e-14 -0.03549897444  65      66      
+65      H       9.773333333     5       2.224666667     0.008368844759  -3.331911714e-15        0.004402154568  0.03374318207   -1.343426803e-14        0.01774948722   64      0       
+66      H       8.333333333     5       2.224666667     -0.008368844759 -3.326864406e-15        0.004402154568  -0.03374318207  -1.341391729e-14        0.01774948722   64      0       
+67      O       9.053333333     5       5       -1.583965117e-15        5.534974186e-16 -0.0005547061447        -1.013710834e-13        3.54216208e-14  -0.03549897444  68      69      
+68      H       9.773333333     5       5.558   0.008368844759  -3.343096656e-15        0.004402154568  0.03374318207   -1.347936572e-14        0.01774948722   67      0       
+69      H       8.333333333     5       5.558   -0.008368844759 -3.342183552e-15        0.004402154568  -0.03374318207  -1.347568408e-14        0.01774948722   67      0       
+70      O       9.053333333     5       8.333333333     -1.579960375e-15        5.527658608e-16 -0.0005547061447        -1.01114796e-13 3.537480403e-14 -0.03549897444  71      72      
+71      H       9.773333333     5       8.891333333     0.008368844759  -3.337080344e-15        0.004402154568  0.03374318207   -1.345510795e-14        0.01774948722   70      0       
+72      H       8.333333333     5       8.891333333     -0.008368844759 -3.336588563e-15        0.004402154568  -0.03374318207  -1.345312508e-14        0.01774948722   70      0       
+73      O       9.053333333     8.333333333     1.666666667     -1.620406747e-15        1.1318638e-15   -0.0005547061447        -1.03703202e-13 7.243475574e-14 -0.03549897444  74      75      
+74      H       9.773333333     8.333333333     2.224666667     0.008368844759  -3.361304701e-15        0.004402154568  0.03374318207   -1.355278055e-14        0.01774948722   73      0       
+75      H       8.333333333     8.333333333     2.224666667     -0.008368844759 -3.351772804e-15        0.004402154568  -0.03374318207  -1.351434795e-14        0.01774948722   73      0       
+76      O       9.053333333     8.333333333     5       -1.616329387e-15        1.130054846e-15 -0.0005547061447        -1.034422672e-13        7.231898994e-14 -0.03549897444  77      78      
+77      H       9.773333333     8.333333333     5.558   0.008368844759  -3.33993359e-15 0.004402154568  0.03374318207   -1.346661223e-14        0.01774948722   76      0       
+78      H       8.333333333     8.333333333     5.558   -0.008368844759 -3.34443216e-15 0.004402154568  -0.03374318207  -1.348475047e-14        0.01774948722   76      0       
+79      O       9.053333333     8.333333333     8.333333333     -1.558992632e-15        1.13241126e-15  -0.0005547061447        -9.977294425e-14        7.246979101e-14 -0.03549897444  80      81      
+80      H       9.773333333     8.333333333     8.891333333     0.008368844759  -3.363003736e-15        0.004402154568  0.03374318207   -1.355963107e-14        0.01774948722   79      0       
+81      H       8.333333333     8.333333333     8.891333333     -0.008368844759 -3.358763072e-15        0.004402154568  -0.03374318207  -1.354253271e-14        0.01774948722   79      0       

tests/integration/MolecularDynamics/post/water.ekin

@@ -1 +1 @@
 # Step Temperature [K] Temperature [a.u.]
 0       0       0
-1       58.4772 0.000185186
-2       460.38  0.00145794
+1       58.4772 0.000185187
+2       460.379 0.00145794
 3       981.739 0.00310899
 4       1299.18 0.00411426
-5       1266.57 0.00401099
-6       946.918 0.00299871
-7       518.561 0.00164219
-8       170.206 0.00053901
+5       1266.57 0.004011
+6       946.919 0.00299872
+7       518.562 0.00164219
+8       170.207 0.000539013
 9       35.1933 0.000111451
-10      162.27  0.00051388
-11      507.539 0.00160728
-12      940.706 0.00297904
-13      1272.3  0.00402915
+10      162.27  0.000513879
+11      507.542 0.00160729
+12      940.707 0.00297904
+13      1272.31 0.00402916
 14      1318.27 0.00417471
-15      1006.99 0.00318895
-16      479.952 0.00151992
+15      1006.99 0.00318896
+16      479.95  0.00151991
 17      65.9985 0.000209005
 18      58.5834 0.000185523
 19      461.338 0.00146097
-20      984.813 0.00311872
-21      1298.47 0.00411203
-22      1256.9  0.00398038
-23      929.165 0.00294249
-24      498.928 0.00158001
+20      984.812 0.00311872
+21      1298.47 0.00411202
+22      1256.9  0.00398037
+23      929.163 0.00294249
+24      498.929 0.00158002
 25      156.409 0.000495318
 26      32.7667 0.000103766
-27      172.318 0.000545699
+27      172.319 0.000545702
 28      526.098 0.00166605
-29      959.915 0.00303987
+29      959.914 0.00303987
 30      0       0

tests/integration/MolecularDynamics/post/water_initial_steps.data

@@ -5 +5 @@
 3       H       4.28    5       5.186   0       0       0       0       0       0       1       0       
 # ATOMDATA      Id      type    x=3     u=3     F=3     neighbors=2
-1       O       5       5       4.628   5.02649e-16     5.07973e-16     -0.000554706    3.21798e-14     3.25082e-14     -0.035499       2       3       
-2       H       5.72    5       5.186   0.00836884      -4.03771e-15    0.00440215      0.0337432       -1.62801e-14    0.0177495       1       0       
-3       H       4.28    5       5.186   -0.00836884     -4.02484e-15    0.00440215      -0.0337432      -1.62282e-14    0.0177495       1       0       
+1       O       5       5       4.628   5.026486633e-16 5.079728472e-16 -0.0005547061447        3.217982862e-14 3.250823033e-14 -0.03549897444  2       3       
+2       H       5.72    5       5.186   0.008368844759  -4.037712516e-15        0.004402154568  0.03374318207   -1.628005687e-14        0.01774948722   1       0       
+3       H       4.28    5       5.186   -0.008368844759 -4.024844609e-15        0.004402154568  -0.03374318207  -1.622817346e-14        0.01774948722   1       0       

tests/regression/Domain/RepeatBox/post/ec.data

@@ -22 +22 @@
 20      H1      3.52075 3.84127 24.1955 0       0       0       16      0       0       0       
 21      O       7.36404 25      5.01    0       0       0       24      0       0       0       
-22      OS      5.50419 26.0713 5       0       0       0       24      25      0       0       
-23      OS      5.50419 23.9287 5.01    0       0       0       24      26      0       0       
+22      OS      5.50419 26.07129        5       0       0       0       24      25      0       0       
+23      OS      5.50419 23.92871        5.01    0       0       0       24      26      0       0       
 24      C       6.13037 25      5       0       0       0       21      22      23      0       
-25      CT      4.12159 25.7474 5.01    0       0       0       22      26      27      28      
-26      CT      4.12159 24.2526 5       0       0       0       23      25      29      30      
-27      H1      3.52075 26.1587 5.8045  0       0       0       25      0       0       0       
-28      H1      3.52075 26.1587 4.1955  0       0       0       25      0       0       0       
-29      H1      3.52075 23.8413 5.8045  0       0       0       26      0       0       0       
-30      H1      3.52075 23.8413 4.1955  0       0       0       26      0       0       0       
+25      CT      4.12159 25.74744        5.01    0       0       0       22      26      27      28      
+26      CT      4.12159 24.25256        5       0       0       0       23      25      29      30      
+27      H1      3.52075 26.15873        5.8045  0       0       0       25      0       0       0       
+28      H1      3.52075 26.15873        4.1955  0       0       0       25      0       0       0       
+29      H1      3.52075 23.84127        5.8045  0       0       0       26      0       0       0       
+30      H1      3.52075 23.84127        4.1955  0       0       0       26      0       0       0       
 31      O       7.36404 25      25.01   0       0       0       34      0       0       0       
-32      OS      5.50419 26.0713 25      0       0       0       34      35      0       0       
-33      OS      5.50419 23.9287 25.01   0       0       0       34      36      0       0       
+32      OS      5.50419 26.07129        25      0       0       0       34      35      0       0       
+33      OS      5.50419 23.92871        25.01   0       0       0       34      36      0       0       
 34      C       6.13037 25      25      0       0       0       31      32      33      0       
-35      CT      4.12159 25.7474 25.01   0       0       0       32      36      37      38      
-36      CT      4.12159 24.2526 25      0       0       0       33      35      39      40      
-37      H1      3.52075 26.1587 25.8045 0       0       0       35      0       0       0       
-38      H1      3.52075 26.1587 24.1955 0       0       0       35      0       0       0       
-39      H1      3.52075 23.8413 25.8045 0       0       0       36      0       0       0       
-40      H1      3.52075 23.8413 24.1955 0       0       0       36      0       0       0       
-41      O       27.364  5       5.01    0       0       0       44      0       0       0       
-42      OS      25.5042 6.07129 5       0       0       0       44      45      0       0       
-43      OS      25.5042 3.92871 5.01    0       0       0       44      46      0       0       
-44      C       26.1304 5       5       0       0       0       41      42      43      0       
-45      CT      24.1216 5.74744 5.01    0       0       0       42      46      47      48      
-46      CT      24.1216 4.25256 5       0       0       0       43      45      49      50      
-47      H1      23.5207 6.15873 5.8045  0       0       0       45      0       0       0       
-48      H1      23.5207 6.15873 4.1955  0       0       0       45      0       0       0       
-49      H1      23.5207 3.84127 5.8045  0       0       0       46      0       0       0       
-50      H1      23.5207 3.84127 4.1955  0       0       0       46      0       0       0       
-51      O       27.364  5       25.01   0       0       0       54      0       0       0       
-52      OS      25.5042 6.07129 25      0       0       0       54      55      0       0       
-53      OS      25.5042 3.92871 25.01   0       0       0       54      56      0       0       
-54      C       26.1304 5       25      0       0       0       51      52      53      0       
-55      CT      24.1216 5.74744 25.01   0       0       0       52      56      57      58      
-56      CT      24.1216 4.25256 25      0       0       0       53      55      59      60      
-57      H1      23.5207 6.15873 25.8045 0       0       0       55      0       0       0       
-58      H1      23.5207 6.15873 24.1955 0       0       0       55      0       0       0       
-59      H1      23.5207 3.84127 25.8045 0       0       0       56      0       0       0       
-60      H1      23.5207 3.84127 24.1955 0       0       0       56      0       0       0       
-61      O       27.364  25      5.01    0       0       0       64      0       0       0       
-62      OS      25.5042 26.0713 5       0       0       0       64      65      0       0       
-63      OS      25.5042 23.9287 5.01    0       0       0       64      66      0       0       
-64      C       26.1304 25      5       0       0       0       61      62      63      0       
-65      CT      24.1216 25.7474 5.01    0       0       0       62      66      67      68      
-66      CT      24.1216 24.2526 5       0       0       0       63      65      69      70      
-67      H1      23.5207 26.1587 5.8045  0       0       0       65      0       0       0       
-68      H1      23.5207 26.1587 4.1955  0       0       0       65      0       0       0       
-69      H1      23.5207 23.8413 5.8045  0       0       0       66      0       0       0       
-70      H1      23.5207 23.8413 4.1955  0       0       0       66      0       0       0       
-71      O       27.364  25      25.01   0       0       0       74      0       0       0       
-72      OS      25.5042 26.0713 25      0       0       0       74      75      0       0       
-73      OS      25.5042 23.9287 25.01   0       0       0       74      76      0       0       
-74      C       26.1304 25      25      0       0       0       71      72      73      0       
-75      CT      24.1216 25.7474 25.01   0       0       0       72      76      77      78      
-76      CT      24.1216 24.2526 25      0       0       0       73      75      79      80      
-77      H1      23.5207 26.1587 25.8045 0       0       0       75      0       0       0       
-78      H1      23.5207 26.1587 24.1955 0       0       0       75      0       0       0       
-79      H1      23.5207 23.8413 25.8045 0       0       0       76      0       0       0       
-80      H1      23.5207 23.8413 24.1955 0       0       0       76      0       0       0       
+35      CT      4.12159 25.74744        25.01   0       0       0       32      36      37      38      
+36      CT      4.12159 24.25256        25      0       0       0       33      35      39      40      
+37      H1      3.52075 26.15873        25.8045 0       0       0       35      0       0       0       
+38      H1      3.52075 26.15873        24.1955 0       0       0       35      0       0       0       
+39      H1      3.52075 23.84127        25.8045 0       0       0       36      0       0       0       
+40      H1      3.52075 23.84127        24.1955 0       0       0       36      0       0       0       
+41      O       27.36404        5       5.01    0       0       0       44      0       0       0       
+42      OS      25.50419        6.07129 5       0       0       0       44      45      0       0       
+43      OS      25.50419        3.92871 5.01    0       0       0       44      46      0       0       
+44      C       26.13037        5       5       0       0       0       41      42      43      0       
+45      CT      24.12159        5.74744 5.01    0       0       0       42      46      47      48      
+46      CT      24.12159        4.25256 5       0       0       0       43      45      49      50      
+47      H1      23.52075        6.15873 5.8045  0       0       0       45      0       0       0       
+48      H1      23.52075        6.15873 4.1955  0       0       0       45      0       0       0       
+49      H1      23.52075        3.84127 5.8045  0       0       0       46      0       0       0       
+50      H1      23.52075        3.84127 4.1955  0       0       0       46      0       0       0       
+51      O       27.36404        5       25.01   0       0       0       54      0       0       0       
+52      OS      25.50419        6.07129 25      0       0       0       54      55      0       0       
+53      OS      25.50419        3.92871 25.01   0       0       0       54      56      0       0       
+54      C       26.13037        5       25      0       0       0       51      52      53      0       
+55      CT      24.12159        5.74744 25.01   0       0       0       52      56      57      58      
+56      CT      24.12159        4.25256 25      0       0       0       53      55      59      60      
+57      H1      23.52075        6.15873 25.8045 0       0       0       55      0       0       0       
+58      H1      23.52075        6.15873 24.1955 0       0       0       55      0       0       0       
+59      H1      23.52075        3.84127 25.8045 0       0       0       56      0       0       0       
+60      H1      23.52075        3.84127 24.1955 0       0       0       56      0       0       0       
+61      O       27.36404        25      5.01    0       0       0       64      0       0       0       
+62      OS      25.50419        26.07129        5       0       0       0       64      65      0       0       
+63      OS      25.50419        23.92871        5.01    0       0       0       64      66      0       0       
+64      C       26.13037        25      5       0       0       0       61      62      63      0       
+65      CT      24.12159        25.74744        5.01    0       0       0       62      66      67      68      
+66      CT      24.12159        24.25256        5       0       0       0       63      65      69      70      
+67      H1      23.52075        26.15873        5.8045  0       0       0       65      0       0       0       
+68      H1      23.52075        26.15873        4.1955  0       0       0       65      0       0       0       
+69      H1      23.52075        23.84127        5.8045  0       0       0       66      0       0       0       
+70      H1      23.52075        23.84127        4.1955  0       0       0       66      0       0       0       
+71      O       27.36404        25      25.01   0       0       0       74      0       0       0       
+72      OS      25.50419        26.07129        25      0       0       0       74      75      0       0       
+73      OS      25.50419        23.92871        25.01   0       0       0       74      76      0       0       
+74      C       26.13037        25      25      0       0       0       71      72      73      0       
+75      CT      24.12159        25.74744        25.01   0       0       0       72      76      77      78      
+76      CT      24.12159        24.25256        25      0       0       0       73      75      79      80      
+77      H1      23.52075        26.15873        25.8045 0       0       0       75      0       0       0       
+78      H1      23.52075        26.15873        24.1955 0       0       0       75      0       0       0       
+79      H1      23.52075        23.84127        25.8045 0       0       0       76      0       0       0       
+80      H1      23.52075        23.84127        24.1955 0       0       0       76      0       0       0       

tests/regression/Filling/FillSurface/post/tensid-undo.data

@@ -1 +1 @@
 # ATOMDATA      Id      name    resName chainID x=3     type    neighbors=4     charge
 # Box   20      0       0       0       20      0       0       0       20
-1       NA      SLES    1       8.57749 6.18185 23.6484 NA      0       0       0       0       1       
-2       S       SLES    1       6.82995 9.13426 22.3915 SL      3       4       5       6       1.33    
-3       OS1     SLES    1       7.59547 8.0028  21.4213 OSL     2       7       0       0       -0.28   
-4       OS2     SLES    1       5.84317 8.40868 23.1643 O2L     2       0       0       0       -0.65   
-5       OS3     SLES    1       7.84967 9.66664 23.2709 O2L     2       0       0       0       -0.65   
-6       OS4     SLES    1       6.18974 10.2179 21.6633 O2L     2       0       0       0       -0.65   
-7       C2      SLES    1       7.28013 8.2549  19.987  CC32A   3       8       9       10      -0.11   
-8       H2A     SLES    1       6.16671 8.27034 19.822  HCA2    7       0       0       0       0.09    
-9       H2B     SLES    1       7.70512 9.25609 19.6985 HCA2    7       0       0       0       0.09    
-10      C1      SLES    1       7.94351 7.10644 19.0888 CC32A   7       11      12      13      -0.01   
-11      H1B     SLES    1       7.59106 6.10629 19.4313 HCA2    10      0       0       0       0.09    
-12      H1A     SLES    1       9.05397 7.14679 19.1805 HCA2    10      0       0       0       0.09    
-13      O1      SLES    1       7.69752 7.06775 17.6342 OC30A   10      14      0       0       -0.34   
-14      C2      SLES    1       7.2059  8.28268 17.0302 CC32A   13      15      16      17      -0.01   
-15      H2A     SLES    1       6.2472  8.42857 17.5654 HCA2    14      0       0       0       0.09    
-16      H2B     SLES    1       7.93654 9.04181 17.3897 HCA2    14      0       0       0       0.09    
-17      C1      SLES    1       6.97723 8.46041 15.4961 CC32A   14      18      19      20      -0.01   
-18      H1B     SLES    1       5.93475 8.17418 15.2366 HCA2    17      0       0       0       0.09    
-19      H1A     SLES    1       7.13174 9.52372 15.2239 HCA2    17      0       0       0       0.09    
-20      O1      SLES    1       7.70832 7.69954 14.4815 OC30A   17      21      0       0       -0.34   
-21      C1      SLES    1       7.90467 8.39941 13.1987 CTL2    20      22      23      24      -0.18   
-22      H11     SLES    1       7.27479 9.30707 13.2228 HAL2    21      0       0       0       0.09    
-23      H12     SLES    1       8.96908 8.70282 13.2777 HAL2    21      0       0       0       0.09    
-24      C2      SLES    1       7.66768 7.62565 11.8417 CTL2    21      25      26      27      -0.18   
-25      H21     SLES    1       7.32349 6.59147 12.0671 HAL2    24      0       0       0       0.09    
-26      H22     SLES    1       8.6325  7.55355 11.2935 HAL2    24      0       0       0       0.09    
-27      C3      SLES    1       6.58179 8.34671 10.904  CTL2    24      28      29      30      -0.18   
-28      H31     SLES    1       5.62383 7.78341 10.9615 HAL2    27      0       0       0       0.09    
-29      H32     SLES    1       6.39746 9.37058 11.286  HAL2    27      0       0       0       0.09    
-30      C4      SLES    1       7.03468 8.43723 9.38776 CTL2    27      31      32      33      -0.18   
-31      H41     SLES    1       6.50704 7.65185 8.80732 HAL2    30      0       0       0       0.09    
-32      H42     SLES    1       8.12588 8.2378  9.32029 HAL2    30      0       0       0       0.09    
-33      C5      SLES    1       6.72718 9.86165 8.73873 CTL2    30      34      35      36      -0.18   
-34      H51     SLES    1       5.97341 10.3901 9.36322 HAL2    33      0       0       0       0.09    
-35      H52     SLES    1       7.6603  10.4701 8.7406  HAL2    33      0       0       0       0.09    
-36      C6      SLES    1       6.18521 9.75966 7.26317 CTL2    33      37      38      39      -0.18   
-37      H61     SLES    1       5.1428  9.36986 7.28565 HAL2    36      0       0       0       0.09    
-38      H62     SLES    1       6.1601  10.7806 6.8153  HAL2    36      0       0       0       0.09    
-39      C7      SLES    1       7.05715 8.83021 6.36088 CTL2    36      40      41      42      -0.18   
-40      H71     SLES    1       6.772   7.77129 6.54832 HAL2    39      0       0       0       0.09    
-41      H72     SLES    1       8.12753 8.95224 6.6397  HAL2    39      0       0       0       0.09    
-42      C8      SLES    1       6.89057 9.13653 4.85159 CTL2    39      43      44      45      -0.18   
-43      H81     SLES    1       5.80586 9.23806 4.61813 HAL2    42      0       0       0       0.09    
-44      H82     SLES    1       7.38463 10.1077 4.62071 HAL2    42      0       0       0       0.09    
-45      C9      SLES    1       7.50052 8.03185 3.95272 CTL2    42      46      47      48      -0.18   
-46      H91     SLES    1       7.02693 7.05591 4.20491 HAL2    45      0       0       0       0.09    
-47      H92     SLES    1       8.59002 7.95035 4.1668  HAL2    45      0       0       0       0.09    
-48      C10     SLES    1       7.30225 8.31363 2.44452 CTL2    45      49      50      51      -0.18   
-49      H10     SLES    1       6.2116  8.37202 2.22578 HAL2    48      0       0       0       0.09    
-50      H10     SLES    1       7.75619 9.29965 2.19604 HAL2    48      0       0       0       0.09    
-51      C11     SLES    1       7.94116 7.22096 1.54684 CTL2    48      52      53      54      -0.18   
-52      H11     SLES    1       7.47902 6.23795 1.79433 HAL2    51      0       0       0       0.09    
-53      H11     SLES    1       9.02797 7.15391 1.78194 HAL2    51      0       0       0       0.09    
-54      C12     SLES    1       7.77377 7.4835  0.0277604       CTL3    51      55      56      57      -0.27   
-55      H12     SLES    1       7.22332 6.6439  -0.451223       HAL3    54      0       0       0       0.09    
-56      H12     SLES    1       8.76894 7.57887 -0.459958       HAL3    54      0       0       0       0.09    
-57      H12     SLES    1       7.20436 8.42318 -0.14226        HAL3    54      0       0       0       0.09    
+1       NA      SLES    1       8.57748821      6.18184707      23.64838754     NA      0       0       0       0       1       
+2       S       SLES    1       6.829953592     9.134263743     22.39148649     SL      3       4       5       6       1.33    
+3       OS1     SLES    1       7.595474141     8.002804447     21.42134811     OSL     2       7       0       0       -0.28   
+4       OS2     SLES    1       5.843165705     8.408677397     23.16431742     O2L     2       0       0       0       -0.65   
+5       OS3     SLES    1       7.849665932     9.666635216     23.27088856     O2L     2       0       0       0       -0.65   
+6       OS4     SLES    1       6.189744793     10.21790371     21.66327553     O2L     2       0       0       0       -0.65   
+7       C2      SLES    1       7.28012552      8.254900094     19.98701558     CC32A   3       8       9       10      -0.11   
+8       H2A     SLES    1       6.166710321     8.270337989     19.82199226     HCA2    7       0       0       0       0.09    
+9       H2B     SLES    1       7.705119875     9.256093451     19.69849385     HCA2    7       0       0       0       0.09    
+10      C1      SLES    1       7.943510564     7.106436745     19.08881652     CC32A   7       11      12      13      -0.01   
+11      H1B     SLES    1       7.591063289     6.106291828     19.43127064     HCA2    10      0       0       0       0.09    
+12      H1A     SLES    1       9.053970465     7.146789875     19.18046822     HCA2    10      0       0       0       0.09    
+13      O1      SLES    1       7.697519917     7.067746379     17.63420366     OC30A   10      14      0       0       -0.34   
+14      C2      SLES    1       7.205898191     8.282683479     17.03018561     CC32A   13      15      16      17      -0.01   
+15      H2A     SLES    1       6.247200148     8.428568071     17.56541839     HCA2    14      0       0       0       0.09    
+16      H2B     SLES    1       7.936539416     9.041806173     17.38970409     HCA2    14      0       0       0       0.09    
+17      C1      SLES    1       6.977233357     8.460405649     15.49610405     CC32A   14      18      19      20      -0.01   
+18      H1B     SLES    1       5.934754117     8.174175304     15.23657537     HCA2    17      0       0       0       0.09    
+19      H1A     SLES    1       7.131742038     9.523715853     15.22388065     HCA2    17      0       0       0       0.09    
+20      O1      SLES    1       7.70832038      7.699535273     14.48151022     OC30A   17      21      0       0       -0.34   
+21      C1      SLES    1       7.904666684     8.399405783     13.19868533     CTL2    20      22      23      24      -0.18   
+22      H11     SLES    1       7.274794038     9.307068089     13.22284214     HAL2    21      0       0       0       0.09    
+23      H12     SLES    1       8.969082264     8.702822857     13.27765658     HAL2    21      0       0       0       0.09    
+24      C2      SLES    1       7.667683822     7.625654495     11.84171606     CTL2    21      25      26      27      -0.18   
+25      H21     SLES    1       7.323485769     6.591471368     12.06710153     HAL2    24      0       0       0       0.09    
+26      H22     SLES    1       8.632503773     7.55355309      11.29353187     HAL2    24      0       0       0       0.09    
+27      C3      SLES    1       6.581785478     8.346713387     10.90398335     CTL2    24      28      29      30      -0.18   
+28      H31     SLES    1       5.623834795     7.783406718     10.96146817     HAL2    27      0       0       0       0.09    
+29      H32     SLES    1       6.39745589      9.370579395     11.28600474     HAL2    27      0       0       0       0.09    
+30      C4      SLES    1       7.03468053      8.437230996     9.387760739     CTL2    27      31      32      33      -0.18   
+31      H41     SLES    1       6.507038408     7.651854949     8.807323684     HAL2    30      0       0       0       0.09    
+32      H42     SLES    1       8.125875436     8.23780281      9.320293117     HAL2    30      0       0       0       0.09    
+33      C5      SLES    1       6.727175875     9.861650159     8.738727736     CTL2    30      34      35      36      -0.18   
+34      H51     SLES    1       5.973411369     10.3901303      9.363221268     HAL2    33      0       0       0       0.09    
+35      H52     SLES    1       7.660295188     10.47011282     8.740600253     HAL2    33      0       0       0       0.09    
+36      C6      SLES    1       6.18521269      9.759660365     7.263171512     CTL2    33      37      38      39      -0.18   
+37      H61     SLES    1       5.142802046     9.369857565     7.285648901     HAL2    36      0       0       0       0.09    
+38      H62     SLES    1       6.16009543      10.78056242     6.815302388     HAL2    36      0       0       0       0.09    
+39      C7      SLES    1       7.057151704     8.830205627     6.360884777     CTL2    36      40      41      42      -0.18   
+40      H71     SLES    1       6.771995071     7.771285886     6.548317533     HAL2    39      0       0       0       0.09    
+41      H72     SLES    1       8.127528663     8.952244003     6.639695285     HAL2    39      0       0       0       0.09    
+42      C8      SLES    1       6.890567597     9.136529301     4.851590869     CTL2    39      43      44      45      -0.18   
+43      H81     SLES    1       5.805859723     9.238057971     4.618134674     HAL2    42      0       0       0       0.09    
+44      H82     SLES    1       7.384633133     10.10772147     4.62071317      HAL2    42      0       0       0       0.09    
+45      C9      SLES    1       7.50051502      8.031847547     3.952723567     CTL2    42      46      47      48      -0.18   
+46      H91     SLES    1       7.026934558     7.055905282     4.204912309     HAL2    45      0       0       0       0.09    
+47      H92     SLES    1       8.590023291     7.950347963     4.166800414     HAL2    45      0       0       0       0.09    
+48      C10     SLES    1       7.302248121     8.31363047      2.444516745     CTL2    45      49      50      51      -0.18   
+49      H10     SLES    1       6.211595894     8.372019639     2.225777915     HAL2    48      0       0       0       0.09    
+50      H10     SLES    1       7.75618644      9.299649798     2.196044733     HAL2    48      0       0       0       0.09    
+51      C11     SLES    1       7.941156456     7.220957342     1.546841656     CTL2    48      52      53      54      -0.18   
+52      H11     SLES    1       7.479020121     6.237954882     1.794333484     HAL2    51      0       0       0       0.09    
+53      H11     SLES    1       9.027971697     7.153913061     1.781936327     HAL2    51      0       0       0       0.09    
+54      C12     SLES    1       7.773766224     7.483500723     0.02776038502   CTL3    51      55      56      57      -0.27   
+55      H12     SLES    1       7.223324682     6.643898898     -0.4512227338   HAL3    54      0       0       0       0.09    
+56      H12     SLES    1       8.768944759     7.57887315      -0.4599582559   HAL3    54      0       0       0       0.09    
+57      H12     SLES    1       7.204362552     8.423181296     -0.1422604179   HAL3    54      0       0       0       0.09    

tests/regression/Filling/FillSurface/post/tensid.data

@@ -1 +1 @@
 # ATOMDATA      Id      name    resName chainID x=3     type    neighbors=4     charge
 # Box   20      0       0       0       20      0       0       0       20
-1       NA      SLES    1       9.17645 -10.7206        41.8682 NA      0       0       0       0       1       
-2       S       SLES    1       7.28471 -7.61138        41.5453 SL      3       4       5       6       1.33    
-3       OS1     SLES    1       7.84361 -8.5181 40.2519 OSL     2       7       0       0       -0.28   
-4       OS2     SLES    1       6.43972 -8.4912 42.3259 O2L     2       0       0       0       -0.65   
-5       OS3     SLES    1       8.45489 -7.24267        42.3143 O2L     2       0       0       0       -0.65   
-6       OS4     SLES    1       6.5437  -6.4181 41.1692 O2L     2       0       0       0       -0.65   
-7       C2      SLES    1       7.28073 -7.99677        38.9745 CC32A   3       8       9       10      -0.11   
-8       H2A     SLES    1       6.15622 -7.96926        39.018  HCA2    7       0       0       0       0.09    
-9       H2B     SLES    1       7.66486 -6.95112        38.8154 HCA2    7       0       0       0       0.09    
-10      C1      SLES    1       7.75176 -8.93601        37.7655 CC32A   7       11      12      13      -0.01   
-11      H1B     SLES    1       7.44868 -9.98985        37.9639 HCA2    10      0       0       0       0.09    
-12      H1A     SLES    1       8.8612  -8.89454        37.6626 HCA2    10      0       0       0       0.09    
-13      O1      SLES    1       7.24829 -8.69464        36.3994 OC30A   10      14      0       0       -0.34   
-14      C2      SLES    1       6.67805 -7.39419        36.1421 CC32A   13      15      16      17      -0.01   
-15      H2A     SLES    1       5.8336  -7.37258        36.8585 HCA2    14      0       0       0       0.09    
-16      H2B     SLES    1       7.47471 -6.70687        36.5058 HCA2    14      0       0       0       0.09    
-17      C1      SLES    1       6.18122 -6.92479        34.7385 CC32A   14      18      19      20      -0.01   
-18      H1B     SLES    1       5.10418 -7.17342        34.6193 HCA2    17      0       0       0       0.09    
-19      H1A     SLES    1       6.30332 -5.82623        34.6556 HCA2    17      0       0       0       0.09    
-20      O1      SLES    1       6.70488 -7.46004        33.4806 OC30A   17      21      0       0       -0.34   
-21      C1      SLES    1       6.68046 -6.52004        32.3449 CTL2    20      22      23      24      -0.18   
-22      H11     SLES    1       6.08139 -5.64588        32.6582 HAL2    21      0       0       0       0.09    
-23      H12     SLES    1       7.74701 -6.21896        32.2894 HAL2    21      0       0       0       0.09    
-24      C2      SLES    1       6.19027 -7.01839        30.9281 CTL2    21      25      26      27      -0.18   
-25      H21     SLES    1       5.87371 -8.08263        31.0054 HAL2    24      0       0       0       0.09    
-26      H22     SLES    1       7.03973 -6.96501        30.2124 HAL2    24      0       0       0       0.09    
-27      C3      SLES    1       4.96685 -6.14774        30.3592 CTL2    24      28      29      30      -0.18   
-28      H31     SLES    1       4.02485 -6.72841        30.4765 HAL2    27      0       0       0       0.09    
-29      H32     SLES    1       4.87226 -5.22149        30.9603 HAL2    27      0       0       0       0.09    
-30      C4      SLES    1       5.14208 -5.75521        28.8336 CTL2    27      31      32      33      -0.18   
-31      H41     SLES    1       4.50502 -6.42157        28.2153 HAL2    30      0       0       0       0.09    
-32      H42     SLES    1       6.19977 -5.9182 28.534  HAL2    30      0       0       0       0.09    
-33      C5      SLES    1       4.74859 -4.23727        28.5406 CTL2    30      34      35      36      -0.18   
-34      H51     SLES    1       4.12855 -3.85424        29.381  HAL2    33      0       0       0       0.09    
-35      H52     SLES    1       5.67761 -3.62434        28.4938 HAL2    33      0       0       0       0.09    
-36      C6      SLES    1       3.94911 -4.05916        27.1951 CTL2    33      37      38      39      -0.18   
-37      H61     SLES    1       2.92085 -4.46436        27.3277 HAL2    36      0       0       0       0.09    
-38      H62     SLES    1       3.86228 -2.97113        26.9668 HAL2    36      0       0       0       0.09    
-39      C7      SLES    1       4.62845 -4.77913        25.9874 CTL2    36      40      41      42      -0.18   
-40      H71     SLES    1       4.36272 -5.85918        26.0128 HAL2    39      0       0       0       0.09    
-41      H72     SLES    1       5.73347 -4.69477        26.0882 HAL2    39      0       0       0       0.09    
-42      C8      SLES    1       4.19943 -4.18735        24.6217 CTL2    39      43      44      45      -0.18   
-43      H81     SLES    1       3.09242 -4.06157        24.6109 HAL2    42      0       0       0       0.09    
-44      H82     SLES    1       4.6613  -3.18114        24.4999 HAL2    42      0       0       0       0.09    
-45      C9      SLES    1       4.61856 -5.08448        23.4301 CTL2    42      46      47      48      -0.18   
-46      H91     SLES    1       4.18057 -6.09914        23.5679 HAL2    45      0       0       0       0.09    
-47      H92     SLES    1       5.72717 -5.18676        23.4253 HAL2    45      0       0       0       0.09    
-48      C10     SLES    1       4.15813 -4.51755        22.0663 CTL2    45      49      50      51      -0.18   
-49      H10     SLES    1       3.04715 -4.43705        22.0623 HAL2    48      0       0       0       0.09    
-50      H10     SLES    1       4.57764 -3.49408        21.9376 HAL2    48      0       0       0       0.09    
-51      C11     SLES    1       4.60617 -5.40262        20.8731 CTL2    48      52      53      54      -0.18   
-52      H11     SLES    1       4.17848 -6.42308        21.0029 HAL2    51      0       0       0       0.09    
-53      H11     SLES    1       5.71616 -5.49487        20.8918 HAL2    51      0       0       0       0.09    
-54      C12     SLES    1       4.17382 -4.85188        19.4895 CTL3    51      55      56      57      -0.27   
-55      H12     SLES    1       3.53156 -5.59161        18.9626 HAL3    54      0       0       0       0.09    
-56      H12     SLES    1       5.06696 -4.64552        18.8593 HAL3    54      0       0       0       0.09    
-57      H12     SLES    1       3.59998 -3.90737        19.6109 HAL3    54      0       0       0       0.09    
-58      NA      SLES    1       -18.3966        -8.88801        39.1746 NA      0       0       0       0       1       
-59      S       SLES    1       -19.5052        -5.71846        37.734  SL      60      61      62      63      1.33    
-60      OS1     SLES    1       -18.3475        -6.71661        37.048  OSL     59      64      0       0       -0.28   
-61      OS2     SLES    1       -20.7063        -6.51688        37.866  O2L     59      0       0       0       -0.65   
-62      OS3     SLES    1       -19.0043        -5.36241        39.0451 O2L     59      0       0       0       -0.65   
-63      OS4     SLES    1       -19.7921        -4.51474        36.9704 O2L     59      0       0       0       -0.65   
-64      C2      SLES    1       -17.9991        -6.23897        35.6802 CC32A   60      65      66      67      -0.11   
-65      H2A     SLES    1       -18.922 -6.15876        35.0406 HCA2    64      0       0       0       0.09    
-66      H2B     SLES    1       -17.5263        -5.22152        35.7668 HCA2    64      0       0       0       0.09    
-67      C1      SLES    1       -16.9642        -7.26115        35.0095 CC32A   64      68      69      70      -0.01   
-68      H1B     SLES    1       -17.3962        -8.28833        35.003  HCA2    67      0       0       0       0.09    
-69      H1A     SLES    1       -16.0133        -7.27502        35.5915 HCA2    67      0       0       0       0.09    
-70      O1      SLES    1       -16.5344        -7.07016        33.6107 OC30A   67      71      0       0       -0.34   
-71      C2      SLES    1       -16.7484        -5.76089        33.0427 CC32A   70      72      73      74      -0.01   
-72      H2A     SLES    1       -17.8497        -5.66347        33.1097 HCA2    71      0       0       0       0.09    
-73      H2B     SLES    1       -16.2824        -5.09171        33.8006 HCA2    71      0       0       0       0.09    
-74      C1      SLES    1       -16.2754        -5.3447 31.6143 CC32A   71      75      76      77      -0.01   
-75      H1B     SLES    1       -17.0819        -5.55072        30.8773 HCA2    74      0       0       0       0.09    
-76      H1A     SLES    1       -16.054 -4.25866        31.6041 HCA2    74      0       0       0       0.09    
-77      O1      SLES    1       -15.1419        -5.96881        30.9299 OC30A   74      78      0       0       -0.34   
-78      C1      SLES    1       -14.4196        -5.09017        29.9917 CTL2    77      79      80      81      -0.18   
-79      H11     SLES    1       -15.0263        -4.17463        29.8697 HAL2    78      0       0       0       0.09    
-80      H12     SLES    1       -13.5136        -4.84061        30.5818 HAL2    78      0       0       0       0.09    
-81      C2      SLES    1       -13.9988        -5.64039        28.5717 CTL2    78      82      83      84      -0.18   
-82      H21     SLES    1       -14.3701        -6.68376        28.4604 HAL2    81      0       0       0       0.09    
-83      H22     SLES    1       -12.8889        -5.66318        28.5072 HAL2    81      0       0       0       0.09    
-84      C3      SLES    1       -14.5779        -4.74709        27.3695 CTL2    81      85      86      87      -0.18   
-85      H31     SLES    1       -15.4401        -5.27786        26.9079 HAL2    84      0       0       0       0.09    
-86      H32     SLES    1       -14.9498        -3.78697        27.7795 HAL2    84      0       0       0       0.09    
-87      C4      SLES    1       -13.5002        -4.44421        26.2475 CTL2    84      88      89      90      -0.18   
-88      H41     SLES    1       -13.6852        -5.11314        25.3812 HAL2    87      0       0       0       0.09    
-89      H42     SLES    1       -12.487 -4.67014        26.6442 HAL2    87      0       0       0       0.09    
-90      C5      SLES    1       -13.537 -2.9278 25.7536 CTL2    87      91      92      93      -0.18   
-91      H51     SLES    1       -14.5085        -2.47333        26.0486 HAL2    90      0       0       0       0.09    
-92      H52     SLES    1       -12.7251        -2.36052        26.2635 HAL2    90      0       0       0       0.09    
-93      C6      SLES    1       -13.3603        -2.78554        24.1948 CTL2    90      94      95      96      -0.18   
-94      H61     SLES    1       -14.2887        -3.13659        23.6909 HAL2    93      0       0       0       0.09    
-95      H62     SLES    1       -13.2197        -1.70834        23.9432 HAL2    93      0       0       0       0.09    
-96      C7      SLES    1       -12.1448        -3.59825        23.6467 CTL2    93      97      98      99      -0.18   
-97      H71     SLES    1       -12.4454        -4.66242        23.5245 HAL2    96      0       0       0       0.09    
-98      H72     SLES    1       -11.3161        -3.55835        24.3883 HAL2    96      0       0       0       0.09    
-99      C8      SLES    1       -11.632 -3.06102        22.2873 CTL2    96      100     101     102     -0.18   
-100     H81     SLES    1       -12.5017        -2.88644        21.6132 HAL2    99      0       0       0       0.09    
-101     H82     SLES    1       -11.122 -2.08442        22.451  HAL2    99      0       0       0       0.09    
-102     C9      SLES    1       -10.6461        -4.03793        21.5988 CTL2    99      103     104     105     -0.18   
-103     H91     SLES    1       -11.1471        -5.02319        21.4623 HAL2    102     0       0       0       0.09    
-104     H92     SLES    1       -9.76412        -4.18997        22.261  HAL2    102     0       0       0       0.09    
-105     C10     SLES    1       -10.1612        -3.52397        20.2226 CTL2    102     106     107     108     -0.18   
-106     H10     SLES    1       -11.0413        -3.39402        19.5522 HAL2    105     0       0       0       0.09    
-107     H10     SLES    1       -9.6798 -2.52862        20.3551 HAL2    105     0       0       0       0.09    
-108     C11     SLES    1       -9.15036        -4.49024        19.5499 CTL2    105     109     110     111     -0.18   
-109     H11     SLES    1       -9.63876        -5.48217        19.4133 HAL2    108     0       0       0       0.09    
-110     H11     SLES    1       -8.28069        -4.63108        20.2316 HAL2    108     0       0       0       0.09    
-111     C12     SLES    1       -8.63231        -3.99474        18.1749 CTL3    108     112     113     114     -0.27   
-112     H12     SLES    1       -8.88098        -4.73179        17.3797 HAL3    111     0       0       0       0.09    
-113     H12     SLES    1       -7.5282 -3.86235        18.2027 HAL3    111     0       0       0       0.09    
-114     H12     SLES    1       -9.09952        -3.02033        17.9134 HAL3    111     0       0       0       0.09    
-115     NA      SLES    1       -9.57901        23.0156 36.4775 NA      0       0       0       0       1       
-116     S       SLES    1       -10.7404        24.6138 33.4038 SL      117     118     119     120     1.33    
-117     OS1     SLES    1       -9.85053        23.195  33.4552 OSL     116     121     0       0       -0.28   
-118     OS2     SLES    1       -11.9373        24.3736 34.1831 O2L     116     0       0       0       -0.65   
-119     OS3     SLES    1       -9.92708        25.623  34.0493 O2L     116     0       0       0       -0.65   
-120     OS4     SLES    1       -11.1008        25.0509 32.0646 O2L     116     0       0       0       -0.65   
-121     C2      SLES    1       -9.78852        22.5753 32.1016 CC32A   117     122     123     124     -0.11   
-122     H2A     SLES    1       -10.8242        22.4111 31.6922 HCA2    121     0       0       0       0.09    
-123     H2B     SLES    1       -9.23156        23.2716 31.4151 HCA2    121     0       0       0       0.09    
-124     C1      SLES    1       -9.01617        21.1751 32.1947 CC32A   121     125     126     127     -0.01   
-125     H1B     SLES    1       -9.51596        20.5154 32.9409 HCA2    124     0       0       0       0.09    
-126     H1A     SLES    1       -7.96133        21.3439 32.514  HCA2    124     0       0       0       0.09    
-127     O1      SLES    1       -8.90421        20.3094 31.0048 OC30A   124     128     0       0       -0.34   
-128     C2      SLES    1       -9.14105        20.9357 29.7264 CC32A   127     129     130     131     -0.01   
-129     H2A     SLES    1       -10.187 21.2832 29.836  HCA2    128     0       0       0       0.09    
-130     H2B     SLES    1       -8.46402        21.8187 29.7629 HCA2    128     0       0       0       0.09    
-131     C1      SLES    1       -8.97665        20.2053 28.3564 CC32A   128     132     133     134     -0.01   
-132     H1B     SLES    1       -9.94367        19.7447 28.0584 HCA2    131     0       0       0       0.09    
-133     H1A     SLES    1       -8.68054        20.9415 27.5825 HCA2    131     0       0       0       0.09    
-134     O1      SLES    1       -8.08119        19.0647 28.1566 OC30A   131     135     0       0       -0.34   
-135     C1      SLES    1       -7.52707        18.938  26.7961 CTL2    134     136     137     138     -0.18   
-136     H11     SLES    1       -8.07329        19.6523 26.1539 HAL2    135     0       0       0       0.09    
-137     H12     SLES    1       -6.49374        19.3132 26.9468 HAL2    135     0       0       0       0.09    
-138     C2      SLES    1       -7.48584        17.5214 26.0976 CTL2    135     139     140     141     -0.18   
-139     H21     SLES    1       -7.95184        16.7687 26.7721 HAL2    138     0       0       0       0.09    
-140     H22     SLES    1       -6.42521        17.228  25.9379 HAL2    138     0       0       0       0.09    
-141     C3      SLES    1       -8.25396        17.5083 24.6875 CTL2    138     142     143     144     -0.18   
-142     H31     SLES    1       -9.23713        17.0033 24.8164 HAL2    141     0       0       0       0.09    
-143     H32     SLES    1       -8.44724        18.5529 24.3716 HAL2    141     0       0       0       0.09    
-144     C4      SLES    1       -7.44133        16.7677 23.5459 CTL2    141     145     146     147     -0.18   
-145     H41     SLES    1       -7.87043        15.7547 23.3983 HAL2    144     0       0       0       0.09    
-146     H42     SLES    1       -6.38471        16.6482 23.8689 HAL2    144     0       0       0       0.09    
-147     C5      SLES    1       -7.47328        17.5555 22.1591 CTL2    144     148     149     150     -0.18   
-148     H51     SLES    1       -8.31369        18.2842 22.1747 HAL2    147     0       0       0       0.09    
-149     H52     SLES    1       -6.5251 18.1292 22.046  HAL2    147     0       0       0       0.09    
-150     C6      SLES    1       -7.64731        16.6034 20.9163 CTL2    147     151     152     153     -0.18   
-151     H61     SLES    1       -8.69051        16.2155 20.8997 HAL2    150     0       0       0       0.09    
-152     H62     SLES    1       -7.48554        17.1926 19.9834 HAL2    150     0       0       0       0.09    
-153     C7      SLES    1       -6.65564        15.3974 20.934  CTL2    150     154     155     156     -0.18   
-154     H71     SLES    1       -7.05721        14.6074 21.6067 HAL2    153     0       0       0       0.09    
-155     H72     SLES    1       -5.67877        15.7355 21.346  HAL2    153     0       0       0       0.09    
-156     C8      SLES    1       -6.42746        14.7917 19.5267 CTL2    153     157     158     159     -0.18   
-157     H81     SLES    1       -7.41224        14.6623 19.0218 HAL2    156     0       0       0       0.09    
-158     H82     SLES    1       -5.81996        15.5008 18.9195 HAL2    156     0       0       0       0.09    
-159     C9      SLES    1       -5.70331        13.4231 19.5818 CTL2    156     160     161     162     -0.18   
-160     H91     SLES    1       -6.29653        12.7236 20.2135 HAL2    159     0       0       0       0.09    
-161     H92     SLES    1       -4.70767        13.5585 20.0612 HAL2    159     0       0       0       0.09    
-162     C10     SLES    1       -5.50789        12.7954 18.1814 CTL2    159     163     164     165     -0.18   
-163     H10     SLES    1       -6.50526        12.6382 17.7109 HAL2    162     0       0       0       0.09    
-164     H10     SLES    1       -4.93381        13.5038 17.5422 HAL2    162     0       0       0       0.09    
-165     C11     SLES    1       -4.75511        11.4396 18.2377 CTL2    162     166     167     168     -0.18   
-166     H11     SLES    1       -5.33666        10.7325 18.8725 HAL2    165     0       0       0       0.09    
-167     H11     SLES    1       -3.76608        11.5985 18.7251 HAL2    165     0       0       0       0.09    
-168     C12     SLES    1       -4.52865        10.7922 16.847  CTL3    165     169     170     171     -0.27   
-169     H12     SLES    1       -5.00853        9.78958 16.8046 HAL3    168     0       0       0       0.09    
-170     H12     SLES    1       -3.44062        10.673  16.6487 HAL3    168     0       0       0       0.09    
-171     H12     SLES    1       -4.96686        11.4288 16.0477 HAL3    168     0       0       0       0.09    
-172     NA      SLES    1       25.8807 18.0046 30.9533 NA      0       0       0       0       1       
-173     S       SLES    1       23.3125 20.2822 29.7014 SL      174     175     176     177     1.33    
-174     OS1     SLES    1       23.5698 18.7328 29.1177 OSL     173     178     0       0       -0.28   
-175     OS2     SLES    1       23.0417 20.1454 31.1175 O2L     173     0       0       0       -0.65   
-176     OS3     SLES    1       24.5556 20.9982 29.5048 O2L     173     0       0       0       -0.65   
-177     OS4     SLES    1       22.2228 20.9963 29.0555 O2L     173     0       0       0       -0.65   
-178     C2      SLES    1       22.4784 18.3468 28.1795 CC32A   174     179     180     181     -0.11   
-179     H2A     SLES    1       21.4732 18.4512 28.6753 HCA2    178     0       0       0       0.09    
-180     H2B     SLES    1       22.5169 19.0302 27.2863 HCA2    178     0       0       0       0.09    
-181     C1      SLES    1       22.6945 16.8306 27.7104 CC32A   178     182     183     184     -0.01   
-182     H1B     SLES    1       22.7452 16.1619 28.6004 HCA2    181     0       0       0       0.09    
-183     H1A     SLES    1       23.6483 16.7421 27.1398 HCA2    181     0       0       0       0.09    
-184     O1      SLES    1       21.6921 16.1698 26.8523 OC30A   181     185     0       0       -0.34   
-185     C2      SLES    1       20.7733 17.0336 26.1505 CC32A   184     186     187     188     -0.01   
-186     H2A     SLES    1       20.2637 17.5487 26.9882 HCA2    185     0       0       0       0.09    
-187     H2B     SLES    1       21.4576 17.7545 25.6491 HCA2    185     0       0       0       0.09    
-188     C1      SLES    1       19.7087 16.5239 25.1287 CC32A   185     189     190     191     -0.01   
-189     H1B     SLES    1       18.7541 16.3099 25.657  HCA2    188     0       0       0       0.09    
-190     H1A     SLES    1       19.5255 17.3095 24.3686 HCA2    188     0       0       0       0.09    
-191     O1      SLES    1       19.8578 15.2845 24.3642 OC30A   188     192     0       0       -0.34   
-192     C1      SLES    1       19.2025 15.284  23.0434 CTL2    191     193     194     195     -0.18   
-193     H11     SLES    1       18.5649 16.1853 22.9956 HAL2    192     0       0       0       0.09    
-194     H12     SLES    1       20.0723 15.4274 22.3695 HAL2    192     0       0       0       0.09    
-195     C2      SLES    1       18.3712 14.0216 22.5835 CTL2    192     196     197     198     -0.18   
-196     H21     SLES    1       18.3688 13.2685 23.403  HAL2    195     0       0       0       0.09    
-197     H22     SLES    1       18.8677 13.5644 21.6997 HAL2    195     0       0       0       0.09    
-198     C3      SLES    1       16.8546 14.3885 22.2044 CTL2    195     199     200     201     -0.18   
-199     H31     SLES    1       16.1864 14.0634 23.0327 HAL2    198     0       0       0       0.09    
-200     H32     SLES    1       16.7629 15.4885 22.1055 HAL2    198     0       0       0       0.09    
-201     C4      SLES    1       16.3708 13.7088 20.8568 CTL2    198     202     203     204     -0.18   
-202     H41     SLES    1       15.7341 12.8337 21.1038 HAL2    201     0       0       0       0.09    
-203     H42     SLES    1       17.2563 13.3402 20.2955 HAL2    201     0       0       0       0.09    
-204     C5      SLES    1       15.5465 14.7083 19.926  CTL2    201     205     206     207     -0.18   
-205     H51     SLES    1       15.1971 15.5692 20.5376 HAL2    204     0       0       0       0.09    
-206     H52     SLES    1       16.2206 15.1037 19.1322 HAL2    204     0       0       0       0.09    
-207     C6      SLES    1       14.2996 14.0266 19.2464 CTL2    204     208     209     210     -0.18   
-208     H61     SLES    1       13.5169 13.8504 20.018  HAL2    207     0       0       0       0.09    
-209     H62     SLES    1       13.8783 14.7217 18.483  HAL2    207     0       0       0       0.09    
-210     C7      SLES    1       14.6515 12.6695 18.5588 CTL2    207     211     212     213     -0.18   
-211     H71     SLES    1       14.68   11.8685 19.3304 HAL2    210     0       0       0       0.09    
-212     H72     SLES    1       15.6641 12.7441 18.1034 HAL2    210     0       0       0       0.09    
-213     C8      SLES    1       13.6322 12.2747 17.4612 CTL2    210     214     215     216     -0.18   
-214     H81     SLES    1       12.5996 12.4191 17.8541 HAL2    213     0       0       0       0.09    
-215     H82     SLES    1       13.7636 12.9477 16.5834 HAL2    213     0       0       0       0.09    
-216     C9      SLES    1       13.7977 10.8045 17.0012 CTL2    213     217     218     219     -0.18   
-217     H91     SLES    1       13.6955 10.134  17.8845 HAL2    216     0       0       0       0.09    
-218     H92     SLES    1       14.8204 10.6681 16.583  HAL2    216     0       0       0       0.09    
-219     C10     SLES    1       12.7567 10.3934 15.9331 CTL2    216     220     221     222     -0.18   
-220     H10     SLES    1       11.7339 10.5075 16.3593 HAL2    219     0       0       0       0.09    
-221     H10     SLES    1       12.8433 11.0774 15.0587 HAL2    219     0       0       0       0.09    
-222     C11     SLES    1       12.9448 8.92997 15.4525 CTL2    219     223     224     225     -0.18   
-223     H11     SLES    1       12.8504 8.24941 16.3294 HAL2    222     0       0       0       0.09    
-224     H11     SLES    1       13.9748 8.81624 15.0438 HAL2    222     0       0       0       0.09    
-225     C12     SLES    1       11.9259 8.49238 14.3685 CTL3    222     226     227     228     -0.27   
-226     H12     SLES    1       11.3349 7.61943 14.7235 HAL3    225     0       0       0       0.09    
-227     H12     SLES    1       12.4558 8.20511 13.4335 HAL3    225     0       0       0       0.09    
-228     H12     SLES    1       11.2253 9.32418 14.1374 HAL3    225     0       0       0       0.09    
-229     NA      SLES    1       31.7862 -18.4893        24.4922 NA      0       0       0       0       1       
-230     S       SLES    1       30.195  -15.6206        26.1012 SL      231     232     233     234     1.33    
-231     OS1     SLES    1       29.8421 -16.1533        24.5523 OSL     230     235     0       0       -0.28   
-232     OS2     SLES    1       29.9438 -16.74  26.9851 O2L     230     0       0       0       -0.65   
-233     OS3     SLES    1       31.6066 -15.298 26.1043 O2L     230     0       0       0       -0.65   
-234     OS4     SLES    1       29.4227 -14.4663        26.532  O2L     230     0       0       0       -0.65   
-235     C2      SLES    1       28.6524 -15.4331        24.0173 CC32A   231     236     237     238     -0.11   
-236     H2A     SLES    1       27.7748 -15.544 24.7136 HCA2    235     0       0       0       0.09    
-237     H2B     SLES    1       28.9079 -14.3412        23.9241 HCA2    235     0       0       0       0.09    
-238     C1      SLES    1       28.2776 -16.0258        22.5771 CC32A   235     239     240     241     -0.01   
-239     H1B     SLES    1       28.1102 -17.125 22.6514 HCA2    238     0       0       0       0.09    
-240     H1A     SLES    1       29.1105 -15.8369        21.8604 HCA2    238     0       0       0       0.09    
-241     O1      SLES    1       27.0721 -15.5509        21.8706 OC30A   238     242     0       0       -0.34   
-242     C2      SLES    1       26.5118 -14.2992        22.32   CC32A   241     243     244     245     -0.01   
-243     H2A     SLES    1       26.2582 -14.5308        23.373  HCA2    242     0       0       0       0.09    
-244     H2B     SLES    1       27.3951 -13.6218        22.3043 HCA2    242     0       0       0       0.09    
-245     C1      SLES    1       25.2983 -13.5942        21.6359 CC32A   242     246     247     248     -0.01   
-246     H1B     SLES    1       24.3516 -13.9318        22.1113 HCA2    245     0       0       0       0.09    
-247     H1A     SLES    1       25.3904 -12.4975        21.7676 HCA2    245     0       0       0       0.09    
-248     O1      SLES    1       24.9527 -13.7787        20.2255 OC30A   245     249     0       0       -0.34   
-249     C1      SLES    1       24.2965 -12.6225        19.588  CTL2    248     250     251     252     -0.18   
-250     H11     SLES    1       24.0346 -11.9118        20.3928 HAL2    249     0       0       0       0.09    
-251     H12     SLES    1       25.1331 -12.1971        18.9962 HAL2    249     0       0       0       0.09    
-252     C2      SLES    1       23.0425 -12.8518        18.6546 CTL2    249     253     254     255     -0.18   
-253     H21     SLES    1       22.7921 -13.9362        18.6404 HAL2    252     0       0       0       0.09    
-254     H22     SLES    1       23.3035 -12.5471        17.6175 HAL2    252     0       0       0       0.09    
-255     C3      SLES    1       21.7553 -12.023 19.1389 CTL2    252     256     257     258     -0.18   
-256     H31     SLES    1       21.0445 -12.7186        19.638  HAL2    255     0       0       0       0.09    
-257     H32     SLES    1       22.0719 -11.2673        19.8851 HAL2    255     0       0       0       0.09    
-258     C4      SLES    1       21.007  -11.2894        17.9497 CTL2    255     259     260     261     -0.18   
-259     H41     SLES    1       20.102  -11.8728        17.68   HAL2    258     0       0       0       0.09    
-260     H42     SLES    1       21.6737 -11.2616        17.0609 HAL2    258     0       0       0       0.09    
-261     C5      SLES    1       20.5763 -9.79906        18.3212 CTL2    258     262     263     264     -0.18   
-262     H51     SLES    1       20.5909 -9.68191        19.4273 HAL2    261     0       0       0       0.09    
-263     H52     SLES    1       21.3197 -9.08905        17.8921 HAL2    261     0       0       0       0.09    
-264     C6      SLES    1       19.1424 -9.42358        17.7879 CTL2    261     265     266     267     -0.18   
-265     H61     SLES    1       18.3782 -9.96227        18.3918 HAL2    264     0       0       0       0.09    
-266     H62     SLES    1       18.9799 -8.32909        17.9261 HAL2    264     0       0       0       0.09    
-267     C7      SLES    1       18.9446 -9.78033        16.2806 CTL2    264     268     269     270     -0.18   
-268     H71     SLES    1       18.7036 -10.8629        16.1927 HAL2    267     0       0       0       0.09    
-269     H72     SLES    1       19.8964 -9.59481        15.7347 HAL2    267     0       0       0       0.09    
-270     C8      SLES    1       17.8129 -8.95735        15.6162 CTL2    267     271     272     273     -0.18   
-271     H81     SLES    1       16.921  -8.95907        16.284  HAL2    270     0       0       0       0.09    
-272     H82     SLES    1       18.1515 -7.90296        15.497  HAL2    270     0       0       0       0.09    
-273     C9      SLES    1       17.4083 -9.51894        14.2301 CTL2    270     274     275     276     -0.18   
-274     H91     SLES    1       17.098  -10.5823        14.3456 HAL2    273     0       0       0       0.09    
-275     H92     SLES    1       18.2931 -9.49085        13.5549 HAL2    273     0       0       0       0.09    
-276     C10     SLES    1       16.2515 -8.72404        13.5794 CTL2    273     277     278     279     -0.18   
-277     H10     SLES    1       15.3588 -8.77159        14.2438 HAL2    276     0       0       0       0.09    
-278     H10     SLES    1       16.5527 -7.65624        13.4838 HAL2    276     0       0       0       0.09    
-279     C11     SLES    1       15.8697 -9.27028        12.178  CTL2    276     280     281     282     -0.18   
-280     H11     SLES    1       15.5627 -10.3363        12.28   HAL2    279     0       0       0       0.09    
-281     H11     SLES    1       16.77   -9.23746        11.5228 HAL2    279     0       0       0       0.09    
-282     C12     SLES    1       14.7231 -8.48356        11.4917 CTL3    279     283     284     285     -0.27   
-283     H12     SLES    1       13.8652 -9.15854        11.2781 HAL3    282     0       0       0       0.09    
-284     H12     SLES    1       15.0759 -8.0443 10.5326 HAL3    282     0       0       0       0.09    
-285     H12     SLES    1       14.3706 -7.65996        12.1501 HAL3    282     0       0       0       0.09    
-286     NA      SLES    1       0.219584        -39.4918        19.8098 NA      0       0       0       0       1       
-287     S       SLES    1       -1.53923        -36.919 21.7171 SL      288     289     290     291     1.33    
-288     OS1     SLES    1       -0.73187        -36.6426        20.2751 OSL     287     292     0       0       -0.28   
-289     OS2     SLES    1       -2.53461        -37.9338        21.4397 O2L     287     0       0       0       -0.65   
-290     OS3     SLES    1       -0.550768       -37.4381        22.6391 O2L     287     0       0       0       -0.65   
-291     OS4     SLES    1       -2.17668        -35.7424        22.286  O2L     287     0       0       0       -0.65   
-292     C2      SLES    1       -1.01378        -35.2652        19.7815 CC32A   288     293     294     295     -0.11   
-293     H2A     SLES    1       -2.12265        -35.0971        19.6851 HCA2    292     0       0       0       0.09    
-294     H2B     SLES    1       -0.596626       -34.528 20.5223 HCA2    292     0       0       0       0.09    
-295     C1      SLES    1       -0.310107       -35.0582        18.3575 CC32A   292     296     297     298     -0.01   
-296     H1B     SLES    1       -0.656154       -35.843 17.646  HCA2    295     0       0       0       0.09    
-297     H1A     SLES    1       0.796874        -35.1349        18.4664 HCA2    295     0       0       0       0.09    
-298     O1      SLES    1       -0.51777        -33.8073        17.6026 OC30A   295     299     0       0       -0.34   
-299     C2      SLES    1       -1.01189        -32.6764        18.3507 CC32A   298     300     301     302     -0.01   
-300     H2A     SLES    1       -1.98621        -33.0561        18.7159 HCA2    299     0       0       0       0.09    
-301     H2B     SLES    1       -0.302342       -32.627 19.2071 HCA2    299     0       0       0       0.09    
-302     C1      SLES    1       -1.20345        -31.2501        17.7455 CC32A   299     303     304     305     -0.01   
-303     H1B     SLES    1       -2.23442        -31.1492        17.3419 HCA2    302     0       0       0       0.09    
-304     H1A     SLES    1       -1.05802        -30.4924        18.5414 HCA2    302     0       0       0       0.09    
-305     O1      SLES    1       -0.43495        -30.7522        16.6035 OC30A   302     306     0       0       -0.34   
-306     C1      SLES    1       -0.216071       -29.2942        16.5874 CTL2    305     307     308     309     -0.18   
-307     H11     SLES    1       -0.859992       -28.8592        17.3731 HAL2    306     0       0       0       0.09    
-308     H12     SLES    1       0.841242        -29.2297        16.9178 HAL2    306     0       0       0       0.09    
-309     C2      SLES    1       -0.406157       -28.4899        15.2408 CTL2    306     310     311     312     -0.18   
-310     H21     SLES    1       -0.740414       -29.1896        14.4424 HAL2    309     0       0       0       0.09    
-311     H22     SLES    1       0.573502        -28.0627        14.9336 HAL2    309     0       0       0       0.09    
-312     C3      SLES    1       -1.4782 -27.3025        15.3795 CTL2    309     313     314     315     -0.18   
-313     H31     SLES    1       -2.4287 -27.6152        14.8926 HAL2    312     0       0       0       0.09    
-314     H32     SLES    1       -1.68779        -27.1286        16.4538 HAL2    312     0       0       0       0.09    
-315     C4      SLES    1       -0.987643       -25.9449        14.7249 CTL2    312     316     317     318     -0.18   
-316     H41     SLES    1       -1.48817        -25.818 13.7423 HAL2    315     0       0       0       0.09    
-317     H42     SLES    1       0.107819        -26.0008        14.5464 HAL2    315     0       0       0       0.09    
-318     C5      SLES    1       -1.29973        -24.6746        15.638  CTL2    315     319     320     321     -0.18   
-319     H51     SLES    1       -2.07729        -24.9469        16.3854 HAL2    318     0       0       0       0.09    
-320     H52     SLES    1       -0.376264       -24.391 16.1927 HAL2    318     0       0       0       0.09    
-321     C6      SLES    1       -1.80173        -23.4321        14.81   CTL2    318     322     323     324     -0.18   
-322     H61     SLES    1       -2.83837        -23.6277        14.4548 HAL2    321     0       0       0       0.09    
-323     H62     SLES    1       -1.83067        -22.5397        15.478  HAL2    321     0       0       0       0.09    
-324     C7      SLES    1       -0.892806       -23.117 13.58   CTL2    321     325     326     327     -0.18   
-325     H71     SLES    1       -1.16669        -23.7967        12.743  HAL2    324     0       0       0       0.09    
-326     H72     SLES    1       0.168034        -23.3158        13.851  HAL2    324     0       0       0       0.09    
-327     C8      SLES    1       -1.02489        -21.6499        13.1006 CTL2    324     328     329     330     -0.18   
-328     H81     SLES    1       -2.10461        -21.3804        13.0462 HAL2    327     0       0       0       0.09    
-329     H82     SLES    1       -0.539742       -20.9787        13.8454 HAL2    327     0       0       0       0.09    
-330     C9      SLES    1       -0.375283       -21.42  11.713  CTL2    327     331     332     333     -0.18   
-331     H91     SLES    1       -0.840438       -22.1125        10.9751 HAL2    330     0       0       0       0.09    
-332     H92     SLES    1       0.709429        -21.6629        11.7755 HAL2    330     0       0       0       0.09    
-333     C10     SLES    1       -0.538696       -19.9655        11.212  CTL2    330     334     335     336     -0.18   
-334     H10     SLES    1       -1.62408        -19.7299        11.1271 HAL2    333     0       0       0       0.09    
-335     H10     SLES    1       -0.0934228      -19.271 11.96   HAL2    333     0       0       0       0.09    
-336     C11     SLES    1       0.13965 -19.7312        9.83616 CTL2    333     337     338     339     -0.18   
-337     H11     SLES    1       -0.313838       -20.4232        9.09011 HAL2    336     0       0       0       0.09    
-338     H11     SLES    1       1.22091 -19.9852        9.92146 HAL2    336     0       0       0       0.09    
-339     C12     SLES    1       0.0076712       -18.2771        9.31383 CTL3    336     340     341     342     -0.27   
-340     H12     SLES    1       -0.517453       -18.2648        8.3333  HAL3    339     0       0       0       0.09    
-341     H12     SLES    1       1.01358 -17.8207        9.18291 HAL3    339     0       0       0       0.09    
-342     H12     SLES    1       -0.571268       -17.6583        10.0336 HAL3    339     0       0       0       0.09    
-343     NA      SLES    1       -34.8873        -21.0097        17.1332 NA      0       0       0       0       1       
-344     S       SLES    1       -35.5025        -17.4687        16.4752 SL      345     346     347     348     1.33    
-345     OS1     SLES    1       -34.0284        -18.2318        16.2471 OSL     344     349     0       0       -0.28   
-346     OS2     SLES    1       -36.4616        -18.1799        15.6556 O2L     344     0       0       0       -0.65   
-347     OS3     SLES    1       -35.8308        -17.637 17.8754 O2L     344     0       0       0       -0.65   
-348     OS4     SLES    1       -35.5091        -16.0557        16.132  O2L     344     0       0       0       -0.65   
-349     C2      SLES    1       -33.0798        -17.3227        15.5442 CC32A   345     350     351     352     -0.11   
-350     H2A     SLES    1       -33.5227        -16.9588        14.5754 HCA2    349     0       0       0       0.09    
-351     H2B     SLES    1       -32.8764        -16.4367        16.2074 HCA2    349     0       0       0       0.09    
-352     C1      SLES    1       -31.713 -18.1055        15.2529 CC32A   349     353     354     355     -0.01   
-353     H1B     SLES    1       -31.9234        -19.0319        14.6703 HCA2    352     0       0       0       0.09    
-354     H1A     SLES    1       -31.2255        -18.389 16.2147 HCA2    352     0       0       0       0.09    
-355     O1      SLES    1       -30.6389        -17.458 14.4751 OC30A   352     356     0       0       -0.34   
-356     C2      SLES    1       -30.7036        -16.0212        14.3573 CC32A   355     357     358     359     -0.01   
-357     H2A     SLES    1       -31.6731        -15.8809        13.8402 HCA2    356     0       0       0       0.09    
-358     H2B     SLES    1       -30.8123        -15.6984        15.4171 HCA2    356     0       0       0       0.09    
-359     C1      SLES    1       -29.6099        -15.1561        13.6553 CC32A   356     360     361     362     -0.01   
-360     H1B     SLES    1       -29.863 -15.0319        12.5798 HCA2    359     0       0       0       0.09    
-361     H1A     SLES    1       -29.575 -14.1549        14.1297 HCA2    359     0       0       0       0.09    
-362     O1      SLES    1       -28.2105        -15.5695        13.5396 OC30A   359     363     0       0       -0.34   
-363     C1      SLES    1       -27.2348        -14.4646        13.5046 CTL2    362     364     365     366     -0.18   
-364     H11     SLES    1       -27.8079        -13.5274        13.3845 HAL2    363     0       0       0       0.09    
-365     H12     SLES    1       -26.827 -14.5024        14.5359 HAL2    363     0       0       0       0.09    
-366     C2      SLES    1       -26.051 -14.4997        12.4589 CTL2    363     367     368     369     -0.18   
-367     H21     SLES    1       -26.1527        -15.4079        11.8235 HAL2    366     0       0       0       0.09    
-368     H22     SLES    1       -25.0863        -14.5719        13.0074 HAL2    366     0       0       0       0.09    
-369     C3      SLES    1       -26.0246        -13.2005        11.5157 CTL2    366     370     371     372     -0.18   
-370     H31     SLES    1       -26.4239        -13.4734        10.5135 HAL2    369     0       0       0       0.09    
-371     H32     SLES    1       -26.6902        -12.4268        11.9476 HAL2    369     0       0       0       0.09    
-372     C4      SLES    1       -24.5721        -12.5904        11.3416 CTL2    369     373     374     375     -0.18   
-373     H41     SLES    1       -24.1711        -12.8931        10.3518 HAL2    372     0       0       0       0.09    
-374     H42     SLES    1       -23.9039        -13.0097        12.1244 HAL2    372     0       0       0       0.09    
-375     C5      SLES    1       -24.5577        -10.9987        11.4464 CTL2    372     376     377     378     -0.18   
-376     H51     SLES    1       -25.5909        -10.6154        11.2944 HAL2    375     0       0       0       0.09    
-377     H52     SLES    1       -24.2312        -10.7055        12.4703 HAL2    375     0       0       0       0.09    
-378     C6      SLES    1       -23.6032        -10.3227        10.3912 CTL2    375     379     380     381     -0.18   
-379     H61     SLES    1       -24.061 -10.4087        9.38028 HAL2    378     0       0       0       0.09    
-380     H62     SLES    1       -23.5063        -9.23843        10.6329 HAL2    378     0       0       0       0.09    
-381     C7      SLES    1       -22.1806        -10.9659        10.3624 CTL2    378     382     383     384     -0.18   
-382     H71     SLES    1       -22.2146        -11.8943        9.75023 HAL2    381     0       0       0       0.09    
-383     H72     SLES    1       -21.8876        -11.248 11.3982 HAL2    381     0       0       0       0.09    
-384     C8      SLES    1       -21.1076        -10.0153        9.77552 CTL2    381     385     386     387     -0.18   
-385     H81     SLES    1       -21.5013        -9.55458        8.84058 HAL2    384     0       0       0       0.09    
-386     H82     SLES    1       -20.9082        -9.19726        10.5047 HAL2    384     0       0       0       0.09    
-387     C9      SLES    1       -19.7788        -10.7463        9.45884 CTL2    384     388     389     390     -0.18   
-388     H91     SLES    1       -19.9839        -11.5827        8.75261 HAL2    387     0       0       0       0.09    
-389     H92     SLES    1       -19.3717        -11.1825        10.3988 HAL2    387     0       0       0       0.09    
-390     C10     SLES    1       -18.7169        -9.80944        8.83599 CTL2    387     391     392     393     -0.18   
-391     H10     SLES    1       -19.1149        -9.39101        7.88348 HAL2    390     0       0       0       0.09    
-392     H10     SLES    1       -18.5275        -8.96095        9.53186 HAL2    390     0       0       0       0.09    
-393     C11     SLES    1       -17.3772        -10.5378        8.5486  CTL2    390     394     395     396     -0.18   
-394     H11     SLES    1       -17.5707        -11.3812        7.84692 HAL2    393     0       0       0       0.09    
-395     H11     SLES    1       -16.9923        -10.9698        9.50057 HAL2    393     0       0       0       0.09    
-396     C12     SLES    1       -16.2855        -9.62083        7.93865 CTL3    393     397     398     399     -0.27   
-397     H12     SLES    1       -15.9658        -10.0081        6.94612 HAL3    396     0       0       0       0.09    
-398     H12     SLES    1       -15.3969        -9.58084        8.60655 HAL3    396     0       0       0       0.09    
-399     H12     SLES    1       -16.6765        -8.58839        7.80693 HAL3    396     0       0       0       0.09    
-400     NA      SLES    1       -36.2046        20.8507 14.372  NA      0       0       0       0       1       
-401     S       SLES    1       -35.0513        22.0228 11.1091 SL      402     403     404     405     1.33    
-402     OS1     SLES    1       -34.2586        20.8747 12.0369 OSL     401     406     0       0       -0.28   
-403     OS2     SLES    1       -36.3865        21.5111 10.8791 O2L     401     0       0       0       -0.65   
-404     OS3     SLES    1       -35.1162        23.2209 11.9197 O2L     401     0       0       0       -0.65   
-405     OS4     SLES    1       -34.4088        22.3193 9.83875 O2L     401     0       0       0       -0.65   
-406     C2      SLES    1       -33.152 20.2541 11.2556 CC32A   402     407     408     409     -0.11   
-407     H2A     SLES    1       -33.5399        19.8243 10.2903 HCA2    406     0       0       0       0.09    
-408     H2B     SLES    1       -32.3911        21.0491 11.0207 HCA2    406     0       0       0       0.09    
-409     C1      SLES    1       -32.4722        19.0955 12.1282 CC32A   406     410     411     412     -0.01   
-410     H1B     SLES    1       -33.2425        18.3519 12.4369 HCA2    409     0       0       0       0.09    
-411     H1A     SLES    1       -32.0075        19.5323 13.0429 HCA2    409     0       0       0       0.09    
-412     O1      SLES    1       -31.4098        18.2539 11.5443 OC30A   409     413     0       0       -0.34   
-413     C2      SLES    1       -30.7562        18.766  10.364  CC32A   412     414     415     416     -0.01   
-414     H2A     SLES    1       -31.6023        18.8427 9.65322 HCA2    413     0       0       0       0.09    
-415     H2B     SLES    1       -30.4593        19.7912 10.6802 HCA2    413     0       0       0       0.09    
-416     C1      SLES    1       -29.5508        18.0635 9.66351 CC32A   413     417     418     419     -0.01   
-417     H1B     SLES    1       -29.925 17.3671 8.88179 HCA2    416     0       0       0       0.09    
-418     H1A     SLES    1       -28.9114        18.8293 9.18032 HCA2    416     0       0       0       0.09    
-419     O1      SLES    1       -28.6184        17.1791 10.3646 OC30A   416     420     0       0       -0.34   
-420     C1      SLES    1       -27.2487        17.1589 9.81914 CTL2    419     421     422     423     -0.18   
-421     H11     SLES    1       -27.2744        17.6957 8.85358 HAL2    420     0       0       0       0.09    
-422     H12     SLES    1       -26.7107        17.7853 10.5603 HAL2    420     0       0       0       0.09    
-423     C2      SLES    1       -26.4992        15.7797 9.63911 CTL2    420     424     425     426     -0.18   
-424     H21     SLES    1       -27.1808        14.9526 9.93934 HAL2    423     0       0       0       0.09    
-425     H22     SLES    1       -25.6159        15.7576 10.3142 HAL2    423     0       0       0       0.09    
-426     C3      SLES    1       -26.0135        15.5362 8.12808 CTL2    423     427     428     429     -0.18   
-427     H31     SLES    1       -26.6967        14.8043 7.64247 HAL2    426     0       0       0       0.09    
-428     H32     SLES    1       -26.0835        16.4899 7.56792 HAL2    426     0       0       0       0.09    
-429     C4      SLES    1       -24.5275        14.9927 8.03466 CTL2    426     430     431     432     -0.18   
-430     H41     SLES    1       -24.5558        13.9008 7.83692 HAL2    429     0       0       0       0.09    
-431     H42     SLES    1       -24.0191        15.1509 9.01009 HAL2    429     0       0       0       0.09    
-432     C5      SLES    1       -23.6822        15.7096 6.88739 CTL2    429     433     434     435     -0.18   
-433     H51     SLES    1       -24.3807        16.2041 6.17682 HAL2    432     0       0       0       0.09    
-434     H52     SLES    1       -23.0448        16.4996 7.34636 HAL2    432     0       0       0       0.09    
-435     C6      SLES    1       -22.7635        14.7111 6.08708 CTL2    432     436     437     438     -0.18   
-436     H61     SLES    1       -23.4021        14.0735 5.43539 HAL2    435     0       0       0       0.09    
-437     H62     SLES    1       -22.0791        15.2966 5.42955 HAL2    435     0       0       0       0.09    
-438     C7      SLES    1       -21.9107        13.7935 7.01927 CTL2    435     439     440     441     -0.18   
-439     H71     SLES    1       -22.5412        12.9464 7.36982 HAL2    438     0       0       0       0.09    
-440     H72     SLES    1       -21.5921        14.3768 7.91171 HAL2    438     0       0       0       0.09    
-441     C8      SLES    1       -20.6546        13.2266 6.31186 CTL2    438     442     443     444     -0.18   
-442     H81     SLES    1       -20.9451        12.8407 5.30782 HAL2    441     0       0       0       0.09    
-443     H82     SLES    1       -19.9178        14.0488 6.16454 HAL2    441     0       0       0       0.09    
-444     C9      SLES    1       -19.9855        12.0856 7.11848 CTL2    441     445     446     447     -0.18   
-445     H91     SLES    1       -20.7315        11.2769 7.29086 HAL2    444     0       0       0       0.09    
-446     H92     SLES    1       -19.6704        12.4794 8.11103 HAL2    444     0       0       0       0.09    
-447     C10     SLES    1       -18.7532        11.4894 6.39775 CTL2    444     448     449     450     -0.18   
-448     H10     SLES    1       -19.0725        11.0744 5.4146  HAL2    447     0       0       0       0.09    
-449     H10     SLES    1       -18.0162        12.3017 6.20525 HAL2    447     0       0       0       0.09    
-450     C11     SLES    1       -18.0674        10.368  7.2224  CTL2    447     451     452     453     -0.18   
-451     H11     SLES    1       -18.8065        9.55495 7.4064  HAL2    450     0       0       0       0.09    
-452     H11     SLES    1       -17.7662        10.7831 8.21128 HAL2    450     0       0       0       0.09    
-453     C12     SLES    1       -16.8178        9.76087 6.53362 CTL3    450     454     455     456     -0.27   
-454     H12     SLES    1       -16.9574        8.66913 6.3725  HAL3    453     0       0       0       0.09    
-455     H12     SLES    1       -15.9155        9.91326 7.1661  HAL3    453     0       0       0       0.09    
-456     H12     SLES    1       -16.6454        10.2453 5.54785 HAL3    453     0       0       0       0.09    
-457     NA      SLES    1       0.8224  43.1403 9.50385 NA      0       0       0       0       1       
-458     S       SLES    1       -0.883646       42.376  6.36447 SL      459     460     461     462     1.33    
-459     OS1     SLES    1       -0.118056       41.2383 7.32719 OSL     458     463     0       0       -0.28   
-460     OS2     SLES    1       -1.88559        43.0081 7.19757 O2L     458     0       0       0       -0.65   
-461     OS3     SLES    1       0.131235        43.3412 5.99702 O2L     458     0       0       0       -0.65   
-462     OS4     SLES    1       -1.50569        41.8323 5.16783 O2L     458     0       0       0       -0.65   
-463     C2      SLES    1       -0.415238       39.863  6.83661 CC32A   459     464     465     466     -0.11   
-464     H2A     SLES    1       -1.52658        39.6925 6.78169 HCA2    463     0       0       0       0.09    
-465     H2B     SLES    1       0.0222038       39.7491 5.80612 HCA2    463     0       0       0       0.09    
-466     C1      SLES    1       0.247277        38.7924 7.82694 CC32A   463     467     468     469     -0.01   
-467     H1B     SLES    1       -0.118209       38.9604 8.86617 HCA2    466     0       0       0       0.09    
-468     H1A     SLES    1       1.35699 38.8998 7.81461 HCA2    466     0       0       0       0.09    
-469     O1      SLES    1       0.0169625       37.3494 7.62047 OC30A   466     470     0       0       -0.34   
-470     C2      SLES    1       -0.456655       36.9515 6.31666 CC32A   469     471     472     473     -0.01   
-471     H2A     SLES    1       -1.41979        37.4946 6.25128 HCA2    470     0       0       0       0.09    
-472     H2B     SLES    1       0.277017        37.4391 5.63599 HCA2    470     0       0       0       0.09    
-473     C1      SLES    1       -0.666757       35.4663 5.88379 CC32A   470     474     475     476     -0.01   
-474     H1B     SLES    1       -1.70893        35.1531 6.11138 HCA2    473     0       0       0       0.09    
-475     H1A     SLES    1       -0.499374       35.3763 4.79178 HCA2    473     0       0       0       0.09    
-476     O1      SLES    1       0.0683415       34.3461 6.47333 OC30A   473     477     0       0       -0.34   
-477     C1      SLES    1       0.2853  33.1995 5.57207 CTL2    476     478     479     480     -0.18   
-478     H11     SLES    1       -0.336328       33.3685 4.67419 HAL2    477     0       0       0       0.09    
-479     H12     SLES    1       1.35156 33.3377 5.29774 HAL2    477     0       0       0       0.09    
-480     C2      SLES    1       0.0560771       31.7305 6.10672 CTL2    477     481     482     483     -0.18   
-481     H21     SLES    1       -0.300189       31.7775 7.16013 HAL2    480     0       0       0       0.09    
-482     H22     SLES    1       1.02616 31.187  6.09726 HAL2    480     0       0       0       0.09    
-483     C3      SLES    1       -1.01268        30.9158 5.22784 CTL2    480     484     485     486     -0.18   
-484     H31     SLES    1       -1.9764 30.8698 5.78229 HAL2    483     0       0       0       0.09    
-485     H32     SLES    1       -1.19167        31.4611 4.2798  HAL2    483     0       0       0       0.09    
-486     C4      SLES    1       -0.542299       29.4401 4.89142 CTL2    483     487     488     489     -0.18   
-487     H41     SLES    1       -1.07081        28.7321 5.56347 HAL2    486     0       0       0       0.09    
-488     H42     SLES    1       0.54767 29.3505 5.08885 HAL2    486     0       0       0       0.09    
-489     C5      SLES    1       -0.829373       29.0343 3.3756  CTL2    486     490     491     492     -0.18   
-490     H51     SLES    1       -1.58502        29.731  2.95007 HAL2    489     0       0       0       0.09    
-491     H52     SLES    1       0.109291        29.1461 2.78623 HAL2    489     0       0       0       0.09    
-492     C6      SLES    1       -1.35599        27.5573 3.22481 CTL2    489     493     494     495     -0.18   
-493     H61     SLES    1       -2.40217        27.5049 3.60142 HAL2    492     0       0       0       0.09    
-494     H62     SLES    1       -1.36667        27.2854 2.14343 HAL2    492     0       0       0       0.09    
-495     C7      SLES    1       -0.482857       26.5211 4.0008  CTL2    492     496     497     498     -0.18   
-496     H71     SLES    1       -0.779901       26.5271 5.07295 HAL2    495     0       0       0       0.09    
-497     H72     SLES    1       0.585475        26.8263 3.93862 HAL2    495     0       0       0       0.09    
-498     C8      SLES    1       -0.629961       25.0824 3.44593 CTL2    495     499     500     501     -0.18   
-499     H81     SLES    1       -1.71104        24.859  3.29506 HAL2    498     0       0       0       0.09    
-500     H82     SLES    1       -0.124369       25.0209 2.45536 HAL2    498     0       0       0       0.09    
-501     C9      SLES    1       -0.020463       24.0179 4.39239 CTL2    498     502     503     504     -0.18   
-502     H91     SLES    1       -0.505851       24.0998 5.39141 HAL2    501     0       0       0       0.09    
-503     H92     SLES    1       1.06582 24.2256 4.52034 HAL2    501     0       0       0       0.09    
-504     C10     SLES    1       -0.199487       22.5759 3.86154 CTL2    501     505     506     507     -0.18   
-505     H10     SLES    1       -1.28707        22.3597 3.75559 HAL2    504     0       0       0       0.09    
-506     H10     SLES    1       0.266314        22.4992 2.85299 HAL2    504     0       0       0       0.09    
-507     C11     SLES    1       0.439068        21.5149 4.79667 CTL2    504     508     509     510     -0.18   
-508     H11     SLES    1       -0.0348915      21.591  5.802   HAL2    507     0       0       0       0.09    
-509     H11     SLES    1       1.52256 21.7456 4.91384 HAL2    507     0       0       0       0.09    
-510     C12     SLES    1       0.290858        20.0591 4.28333 CTL3    507     511     512     513     -0.27   
-511     H12     SLES    1       -0.262067       19.442  5.02547 HAL3    510     0       0       0       0.09    
-512     H12     SLES    1       1.29219 19.6034 4.11913 HAL3    510     0       0       0       0.09    
-513     H12     SLES    1       -0.267871       20.0426 3.32225 HAL3    510     0       0       0       0.09    
-514     NA      SLES    1       38.1359 22.1641 2.54621 NA      0       0       0       0       1       
-515     S       SLES    1       35.2067 24.3349 2.30529 SL      516     517     518     519     1.33    
-516     OS1     SLES    1       35.1531 22.6616 2.23722 OSL     515     520     0       0       -0.28   
-517     OS2     SLES    1       35.8271 24.6725 3.56964 O2L     515     0       0       0       -0.65   
-518     OS3     SLES    1       36.0574 24.7554 1.21169 O2L     515     0       0       0       -0.65   
-519     OS4     SLES    1       33.9097 24.9841 2.20104 O2L     515     0       0       0       -0.65   
-520     C2      SLES    1       33.741  22.1881 2.28131 CC32A   516     521     522     523     -0.11   
-521     H2A     SLES    1       33.2149 22.5921 3.19084 HCA2    520     0       0       0       0.09    
-522     H2B     SLES    1       33.2114 22.5578 1.35986 HCA2    520     0       0       0       0.09    
-523     C1      SLES    1       33.7197 20.5867 2.31166 CC32A   520     524     525     526     -0.01   
-524     H1B     SLES    1       34.3186 20.2159 3.17512 HCA2    523     0       0       0       0.09    
-525     H1A     SLES    1       34.1594 20.1834 1.36979 HCA2    523     0       0       0       0.09    
-526     O1      SLES    1       32.4408 19.8648 2.45705 OC30A   523     527     0       0       -0.34   
-527     C2      SLES    1       31.2412 20.6114 2.16364 CC32A   526     528     529     530     -0.01   
-528     H2A     SLES    1       31.2946 21.4268 2.91135 HCA2    527     0       0       0       0.09    
-529     H2B     SLES    1       31.4613 21.0327 1.15699 HCA2    527     0       0       0       0.09    
-530     C1      SLES    1       29.808  19.9923 2.17098 CC32A   527     531     532     533     -0.01   
-531     H1B     SLES    1       29.3587 20.0984 3.18236 HCA2    530     0       0       0       0.09    
-532     H1A     SLES    1       29.1722 20.5328 1.44146 HCA2    530     0       0       0       0.09    
-533     O1      SLES    1       29.5445 18.5735 1.92498 OC30A   530     534     0       0       -0.34   
-534     C1      SLES    1       28.2395 18.2802 1.30471 CTL2    533     535     536     537     -0.18   
-535     H11     SLES    1       27.6491 19.214  1.33057 HAL2    534     0       0       0       0.09    
-536     H12     SLES    1       28.5385 18.0773 0.255563        HAL2    534     0       0       0       0.09    
-537     C2      SLES    1       27.3644 17.0844 1.85294 CTL2    534     538     539     540     -0.18   
-538     H21     SLES    1       27.8835 16.6213 2.72178 HAL2    537     0       0       0       0.09    
-539     H22     SLES    1       27.2702 16.3117 1.05877 HAL2    537     0       0       0       0.09    
-540     C3      SLES    1       25.8977 17.5535 2.30794 CTL2    537     541     542     543     -0.18   
-541     H31     SLES    1       25.8618 17.6001 3.41917 HAL2    540     0       0       0       0.09    
-542     H32     SLES    1       25.7076 18.5736 1.91864 HAL2    540     0       0       0       0.09    
-543     C4      SLES    1       24.7511 16.5859 1.79674 CTL2    540     544     545     546     -0.18   
-544     H41     SLES    1       24.4281 15.9359 2.63654 HAL2    543     0       0       0       0.09    
-545     H42     SLES    1       25.1559 15.9324 0.99417 HAL2    543     0       0       0       0.09    
-546     C5      SLES    1       23.4861 17.377  1.23211 CTL2    543     547     548     549     -0.18   
-547     H51     SLES    1       23.5179 18.4251 1.60336 HAL2    546     0       0       0       0.09    
-548     H52     SLES    1       23.5433 17.406  0.119987        HAL2    546     0       0       0       0.09    
-549     C6      SLES    1       22.1157 16.727  1.65768 CTL2    546     550     551     552     -0.18   
-550     H61     SLES    1       21.9463 16.9147 2.74172 HAL2    549     0       0       0       0.09    
-551     H62     SLES    1       21.2905 17.2186 1.09135 HAL2    549     0       0       0       0.09    
-552     C7      SLES    1       22.0674 15.1888 1.39349 CTL2    549     553     554     555     -0.18   
-553     H71     SLES    1       22.5859 14.6614 2.22468 HAL2    552     0       0       0       0.09    
-554     H72     SLES    1       22.6137 14.9641 0.450392        HAL2    552     0       0       0       0.09    
-555     C8      SLES    1       20.6203 14.648  1.27966 CTL2    552     556     557     558     -0.18   
-556     H81     SLES    1       20.0097 15.0631 2.11406 HAL2    555     0       0       0       0.09    
-557     H82     SLES    1       20.1754 14.9981 0.320417        HAL2    555     0       0       0       0.09    
-558     C9      SLES    1       20.5611 13.1007 1.33036 CTL2    555     559     560     561     -0.18   
-559     H91     SLES    1       21.0328 12.75   2.27634 HAL2    558     0       0       0       0.09    
-560     H92     SLES    1       21.1485 12.687  0.479856        HAL2    558     0       0       0       0.09    
-561     C10     SLES    1       19.1146 12.5568 1.25649 CTL2    558     562     563     564     -0.18   
-562     H10     SLES    1       18.533  12.9519 2.12042 HAL2    561     0       0       0       0.09    
-563     H10     SLES    1       18.6349 12.9252 0.321518        HAL2    561     0       0       0       0.09    
-564     C11     SLES    1       19.0611 11.0061 1.27652 CTL2    561     565     566     567     -0.18   
-565     H11     SLES    1       19.5359 10.6429 2.21661 HAL2    564     0       0       0       0.09    
-566     H11     SLES    1       19.6588 10.6155 0.421467        HAL2    564     0       0       0       0.09    
-567     C12     SLES    1       17.6246 10.4291 1.18694 CTL3    564     568     569     570     -0.27   
-568     H12     SLES    1       17.4018 9.80621 2.08123 HAL3    567     0       0       0       0.09    
-569     H12     SLES    1       17.5184 9.79585 0.278593        HAL3    567     0       0       0       0.09    
-570     H12     SLES    1       16.8793 11.2524 1.13403 HAL3    567     0       0       0       0.09    
-571     NA      SLES    1       39.7082 -18.8357        -4.53388        NA      0       0       0       0       1       
-572     S       SLES    1       39.4996 -16.5509        -1.69013        SL      573     574     575     576     1.33    
-573     OS1     SLES    1       38.2605 -16.8126        -2.78709        OSL     572     577     0       0       -0.28   
-574     OS2     SLES    1       39.8177 -17.8426        -1.11752        O2L     572     0       0       0       -0.65   
-575     OS3     SLES    1       40.6242 -16.064 -2.46142        O2L     572     0       0       0       -0.65   
-576     OS4     SLES    1       39.1788 -15.6058        -0.632654       O2L     572     0       0       0       -0.65   
-577     C2      SLES    1       37.0086 -16.1542        -2.31842        CC32A   573     578     579     580     -0.11   
-578     H2A     SLES    1       36.739  -16.5049        -1.28327        HCA2    577     0       0       0       0.09    
-579     H2B     SLES    1       37.1777 -15.042 -2.29381        HCA2    577     0       0       0       0.09    
-580     C1      SLES    1       35.8174 -16.4981        -3.33258        CC32A   577     581     582     583     -0.01   
-581     H1B     SLES    1       35.7062 -17.6029        -3.42622        HCA2    580     0       0       0       0.09    
-582     H1A     SLES    1       36.0409 -16.0729        -4.33878        HCA2    580     0       0       0       0.09    
-583     O1      SLES    1       34.4426 -16.047 -3.04187        OC30A   580     584     0       0       -0.34   
-584     C2      SLES    1       34.3027 -14.9847        -2.07521        CC32A   583     585     586     587     -0.01   
-585     H2A     SLES    1       34.7421 -15.4454        -1.16882        HCA2    584     0       0       0       0.09    
-586     H2B     SLES    1       35.0061 -14.2138        -2.46275        HCA2    584     0       0       0       0.09    
-587     C1      SLES    1       32.9405 -14.3152        -1.70996        CC32A   584     588     589     590     -0.01   
-588     H1B     SLES    1       32.476  -14.8522        -0.85442        HCA2    587     0       0       0       0.09    
-589     H1A     SLES    1       33.1182 -13.2619        -1.41381        HCA2    587     0       0       0       0.09    
-590     O1      SLES    1       31.7995 -14.2638        -2.62564        OC30A   587     591     0       0       -0.34   
-591     C1      SLES    1       30.9162 -13.0955        -2.45613        CTL2    590     592     593     594     -0.18   
-592     H11     SLES    1       31.2178 -12.592 -1.51983        HAL2    591     0       0       0       0.09    
-593     H12     SLES    1       31.2243 -12.464 -3.31491        HAL2    591     0       0       0       0.09    
-594     C2      SLES    1       29.3486 -13.292 -2.47121        CTL2    591     595     596     597     -0.18   
-595     H21     SLES    1       29.118  -14.3755        -2.57943        HAL2    594     0       0       0       0.09    
-596     H22     SLES    1       28.9264 -12.7623        -3.35316        HAL2    594     0       0       0       0.09    
-597     C3      SLES    1       28.6463 -12.7373        -1.13795        CTL2    594     598     599     600     -0.18   
-598     H31     SLES    1       28.3748 -13.5985        -0.487544       HAL2    597     0       0       0       0.09    
-599     H32     SLES    1       29.3702 -12.1075        -0.583437       HAL2    597     0       0       0       0.09    
-600     C4      SLES    1       27.3429 -11.8849        -1.43262        CTL2    597     601     602     603     -0.18   
-601     H41     SLES    1       26.4496 -12.5116        -1.2292 HAL2    600     0       0       0       0.09    
-602     H42     SLES    1       27.3261 -11.6036        -2.50763        HAL2    600     0       0       0       0.09    
-603     C5      SLES    1       27.263  -10.5592        -0.548863       CTL2    600     604     605     606     -0.18   
-604     H51     SLES    1       27.9546 -10.6578        0.316901        HAL2    603     0       0       0       0.09    
-605     H52     SLES    1       27.6035 -9.69362        -1.16187        HAL2    603     0       0       0       0.09    
-606     C6      SLES    1       25.8117 -10.2666        -0.0110433      CTL2    603     607     608     609     -0.18   
-607     H61     SLES    1       25.5656 -11.002 0.787615        HAL2    606     0       0       0       0.09    
-608     H62     SLES    1       25.7921 -9.24815        0.442534        HAL2    606     0       0       0       0.09    
-609     C7      SLES    1       24.7244 -10.3461        -1.12897        CTL2    606     610     611     612     -0.18   
-610     H71     SLES    1       24.4561 -11.4123        -1.299  HAL2    609     0       0       0       0.09    
-611     H72     SLES    1       25.1463 -9.94272        -2.07638        HAL2    609     0       0       0       0.09    
-612     C8      SLES    1       23.4413 -9.55539        -0.770852       CTL2    609     613     614     615     -0.18   
-613     H81     SLES    1       23.1455 -9.79611        0.276013        HAL2    612     0       0       0       0.09    
-614     H82     SLES    1       23.6594 -8.46442        -0.824631       HAL2    612     0       0       0       0.09    
-615     C9      SLES    1       22.2604 -9.88308        -1.71863        CTL2    612     616     617     618     -0.18   
-616     H91     SLES    1       22.0624 -10.9786        -1.68669        HAL2    615     0       0       0       0.09    
-617     H92     SLES    1       22.5468 -9.61612        -2.76086        HAL2    615     0       0       0       0.09    
-618     C10     SLES    1       20.9654 -9.12547        -1.3413 CTL2    615     619     620     621     -0.18   
-619     H10     SLES    1       20.6657 -9.41025        -0.306953       HAL2    618     0       0       0       0.09    
-620     H10     SLES    1       21.1685 -8.03063        -1.35146        HAL2    618     0       0       0       0.09    
-621     C11     SLES    1       19.7934 -9.43247        -2.3109 CTL2    618     622     623     624     -0.18   
-622     H11     SLES    1       19.5896 -10.5276        -2.29198        HAL2    621     0       0       0       0.09    
-623     H11     SLES    1       20.1043 -9.16287        -3.34608        HAL2    621     0       0       0       0.09    
-624     C12     SLES    1       18.4844 -8.67466        -1.9689 CTL3    621     625     626     627     -0.27   
-625     H12     SLES    1       17.6607 -9.39566        -1.77177        HAL3    624     0       0       0       0.09    
-626     H12     SLES    1       18.1856 -8.01787        -2.81546        HAL3    624     0       0       0       0.09    
-627     H12     SLES    1       18.6273 -8.04398        -1.06448        HAL3    624     0       0       0       0.09    
-628     NA      SLES    1       7.9743  -42.3663        -9.67424        NA      0       0       0       0       1       
-629     S       SLES    1       6.63316 -41.8709        -6.31174        SL      630     631     632     633     1.33    
-630     OS1     SLES    1       7.00635 -40.6304        -7.37432        OSL     629     634     0       0       -0.28   
-631     OS2     SLES    1       5.66513 -42.7099        -6.98737        O2L     629     0       0       0       -0.65   
-632     OS3     SLES    1       7.86267 -42.607 -6.10414        O2L     629     0       0       0       -0.65   
-633     OS4     SLES    1       6.09913 -41.4293        -5.03339        O2L     629     0       0       0       -0.65   
-634     C2      SLES    1       6.51734 -39.3283        -6.83979        CC32A   630     635     636     637     -0.11   
-635     H2A     SLES    1       5.41485 -39.3789        -6.61817        HCA2    634     0       0       0       0.09    
-636     H2B     SLES    1       7.0707  -39.1032        -5.88618        HCA2    634     0       0       0       0.09    
-637     C1      SLES    1       6.79995 -38.1746        -7.91445        CC32A   634     638     639     640     -0.01   
-638     H1B     SLES    1       6.32576 -38.4386        -8.88769        HCA2    637     0       0       0       0.09    
-639     H1A     SLES    1       7.89825 -38.0607        -8.06912        HCA2    637     0       0       0       0.09    
-640     O1      SLES    1       6.32028 -36.8004        -7.6706 OC30A   637     641     0       0       -0.34   
-641     C2      SLES    1       5.97486 -36.4694        -6.30908        CC32A   640     642     643     644     -0.01   
-642     H2A     SLES    1       5.15945 -37.1898        -6.10191        HCA2    641     0       0       0       0.09    
-643     H2B     SLES    1       6.8832  -36.7846        -5.74792        HCA2    641     0       0       0       0.09    
-644     C1      SLES    1       5.53982 -35.0439        -5.84427        CC32A   641     645     646     647     -0.01   
-645     H1B     SLES    1       4.43421 -34.9485        -5.91182        HCA2    644     0       0       0       0.09    
-646     H1A     SLES    1       5.84538 -34.8939        -4.78941        HCA2    644     0       0       0       0.09    
-647     O1      SLES    1       5.94208 -33.8167        -6.53339        OC30A   644     648     0       0       -0.34   
-648     C1      SLES    1       6.05733 -32.6265        -5.67077        CTL2    647     649     650     651     -0.18   
-649     H11     SLES    1       5.62133 -32.891 -4.69041        HAL2    648     0       0       0       0.09    
-650     H12     SLES    1       7.15836 -32.5445        -5.55999        HAL2    648     0       0       0       0.09    
-651     C2      SLES    1       5.46407 -31.2462        -6.15972        CTL2    648     652     653     654     -0.18   
-652     H21     SLES    1       4.97265 -31.3902        -7.14793        HAL2    651     0       0       0       0.09    
-653     H22     SLES    1       6.29718 -30.522 -6.29394        HAL2    651     0       0       0       0.09    
-654     C3      SLES    1       4.3964  -30.6353        -5.12755        CTL2    651     655     656     657     -0.18   
-655     H31     SLES    1       3.37168 -30.7949        -5.53099        HAL2    654     0       0       0       0.09    
-656     H32     SLES    1       4.47151 -31.1801        -4.16535        HAL2    654     0       0       0       0.09    
-657     C4      SLES    1       4.60826 -29.0874        -4.86021        CTL2    654     658     659     660     -0.18   
-658     H41     SLES    1       3.85614 -28.5156        -5.44284        HAL2    657     0       0       0       0.09    
-659     H42     SLES    1       5.61726 -28.79  -5.21858        HAL2    657     0       0       0       0.09    
-660     C5      SLES    1       4.47332 -28.7064        -3.31703        CTL2    657     661     662     663     -0.18   
-661     H51     SLES    1       3.94268 -29.527 -2.78547        HAL2    660     0       0       0       0.09    
-662     H52     SLES    1       5.49201 -28.6153        -2.87554        HAL2    660     0       0       0       0.09    
-663     C6      SLES    1       3.69161 -27.3589        -3.08366        CTL2    660     664     665     666     -0.18   
-664     H61     SLES    1       2.612   -27.5238        -3.29889        HAL2    663     0       0       0       0.09    
-665     H62     SLES    1       3.7869  -27.066 -2.01194        HAL2    663     0       0       0       0.09    
-666     C7      SLES    1       4.21677 -26.1917        -3.97813        CTL2    663     667     668     669     -0.18   
-667     H71     SLES    1       3.7718  -26.2843        -4.9936 HAL2    666     0       0       0       0.09    
-668     H72     SLES    1       5.32168 -26.2784        -4.078  HAL2    666     0       0       0       0.09    
-669     C8      SLES    1       3.87002 -24.796 -3.40231        CTL2    666     670     671     672     -0.18   
-670     H81     SLES    1       2.8005  -24.7863        -3.09018        HAL2    669     0       0       0       0.09    
-671     H82     SLES    1       4.49395 -24.61  -2.49858        HAL2    669     0       0       0       0.09    
-672     C9      SLES    1       4.10897 -23.6576        -4.42567        CTL2    669     673     674     675     -0.18   
-673     H91     SLES    1       3.50743 -23.8599        -5.34086        HAL2    672     0       0       0       0.09    
-674     H92     SLES    1       5.18378 -23.6503        -4.71587        HAL2    672     0       0       0       0.09    
-675     C10     SLES    1       3.72709 -22.2657        -3.86881        CTL2    672     676     677     678     -0.18   
-676     H10     SLES    1       2.64607 -22.2656        -3.60013        HAL2    675     0       0       0       0.09    
-677     H10     SLES    1       4.31209 -22.0721        -2.94127        HAL2    675     0       0       0       0.09    
-678     C11     SLES    1       3.99654 -21.1246        -4.88534        CTL2    675     679     680     681     -0.18   
-679     H11     SLES    1       3.40401 -21.3192        -5.80846        HAL2    678     0       0       0       0.09    
-680     H11     SLES    1       5.07485 -21.1402        -5.16454        HAL2    678     0       0       0       0.09    
-681     C12     SLES    1       3.63922 -19.7137        -4.35036        CTL3    678     682     683     684     -0.27   
-682     H12     SLES    1       2.87115 -19.2376        -4.99895        HAL3    681     0       0       0       0.09    
-683     H12     SLES    1       4.54292 -19.0653        -4.3366 HAL3    681     0       0       0       0.09    
-684     H12     SLES    1       3.23658 -19.7823        -3.31629        HAL3    681     0       0       0       0.09    
-685     NA      SLES    1       -29.9519        -29.9267        -12.6237        NA      0       0       0       0       1       
-686     S       SLES    1       -31.4179        -26.7246        -11.6502        SL      687     688     689     690     1.33    
-687     OS1     SLES    1       -29.7848        -27.0866        -11.5533        OSL     686     691     0       0       -0.28   
-688     OS2     SLES    1       -31.7957        -26.9101        -13.0359        O2L     686     0       0       0       -0.65   
-689     OS3     SLES    1       -32.0962        -27.6982        -10.8204        O2L     686     0       0       0       -0.65   
-690     OS4     SLES    1       -31.7637        -25.3798        -11.2183        O2L     686     0       0       0       -0.65   
-691     C2      SLES    1       -29.0033        -25.8617        -11.223 CC32A   687     692     693     694     -0.11   
-692     H2A     SLES    1       -29.2124        -25.0443        -11.9681        HCA2    691     0       0       0       0.09    
-693     H2B     SLES    1       -29.3087        -25.5083        -10.1992        HCA2    691     0       0       0       0.09    
-694     C1      SLES    1       -27.4403        -26.2123        -11.2302        CC32A   691     695     696     697     -0.01   
-695     H1B     SLES    1       -27.1536        -26.6456        -12.2161        HCA2    694     0       0       0       0.09    
-696     H1A     SLES    1       -27.2146        -26.9566        -10.4314        HCA2    694     0       0       0       0.09    
-697     O1      SLES    1       -26.4402        -25.1458        -11.0299        OC30A   694     698     0       0       -0.34   
-698     C2      SLES    1       -26.916 -23.9169        -10.4418        CC32A   697     699     700     701     -0.01   
-699     H2A     SLES    1       -27.6671        -23.5869        -11.1859        HCA2    698     0       0       0       0.09    
-700     H2B     SLES    1       -27.4468        -24.2765        -9.53163        HCA2    698     0       0       0       0.09    
-701     C1      SLES    1       -25.9909        -22.7159        -10.069 CC32A   698     702     703     704     -0.01   
-702     H1B     SLES    1       -25.9207        -22.0153        -10.9294        HCA2    701     0       0       0       0.09    
-703     H1A     SLES    1       -26.4247        -22.1743        -9.20463        HCA2    701     0       0       0       0.09    
-704     O1      SLES    1       -24.5705        -22.8654        -9.74825        OC30A   701     705     0       0       -0.34   
-705     C1      SLES    1       -24.0354        -21.8651        -8.80636        CTL2    704     706     707     708     -0.18   
-706     H11     SLES    1       -24.8078        -21.0838        -8.68711        HAL2    705     0       0       0       0.09    
-707     H12     SLES    1       -23.9804        -22.4569        -7.86933        HAL2    705     0       0       0       0.09    
-708     C2      SLES    1       -22.6372        -21.1886        -9.09529        CTL2    705     709     710     711     -0.18   
-709     H21     SLES    1       -22.2423        -21.5673        -10.0646        HAL2    708     0       0       0       0.09    
-710     H22     SLES    1       -21.9217        -21.4819        -8.29609        HAL2    708     0       0       0       0.09    
-711     C3      SLES    1       -22.7299        -19.5867        -9.15719        CTL2    708     712     713     714     -0.18   
-712     H31     SLES    1       -22.688 -19.2632        -10.2211        HAL2    711     0       0       0       0.09    
-713     H32     SLES    1       -23.7059        -19.265 -8.74235        HAL2    711     0       0       0       0.09    
-714     C4      SLES    1       -21.5677        -18.8671        -8.35494        CTL2    711     715     716     717     -0.18   
-715     H41     SLES    1       -20.8035        -18.5067        -9.07481        HAL2    714     0       0       0       0.09    
-716     H42     SLES    1       -21.0811        -19.6028        -7.67887        HAL2    714     0       0       0       0.09    
-717     C5      SLES    1       -22.0913        -17.6343        -7.48837        CTL2    714     718     719     720     -0.18   
-718     H51     SLES    1       -23.0905        -17.3235        -7.86587        HAL2    717     0       0       0       0.09    
-719     H52     SLES    1       -22.2116        -17.9602        -6.42993        HAL2    717     0       0       0       0.09    
-720     C6      SLES    1       -21.1205        -16.3947        -7.53545        CTL2    717     721     722     723     -0.18   
-721     H61     SLES    1       -21.1875        -15.9193        -8.53976        HAL2    720     0       0       0       0.09    
-722     H62     SLES    1       -21.4525        -15.6459        -6.77874        HAL2    720     0       0       0       0.09    
-723     C7      SLES    1       -19.6338        -16.7789        -7.25194        CTL2    720     724     725     726     -0.18   
-724     H71     SLES    1       -19.1792        -17.1817        -8.18404        HAL2    723     0       0       0       0.09    
-725     H72     SLES    1       -19.6059        -17.5814        -6.48151        HAL2    723     0       0       0       0.09    
-726     C8      SLES    1       -18.7903        -15.5767        -6.7594 CTL2    723     727     728     729     -0.18   
-727     H81     SLES    1       -18.9966        -14.6961        -7.4101 HAL2    726     0       0       0       0.09    
-728     H82     SLES    1       -19.0984        -15.317 -5.72103        HAL2    726     0       0       0       0.09    
-729     C9      SLES    1       -17.2698        -15.8739        -6.77696        CTL2    726     730     731     732     -0.18   
-730     H91     SLES    1       -16.9681        -16.1622        -7.80952        HAL2    729     0       0       0       0.09    
-731     H92     SLES    1       -17.0609        -16.7364        -6.10469        HAL2    729     0       0       0       0.09    
-732     C10     SLES    1       -16.4206        -14.663 -6.32316        CTL2    729     733     734     735     -0.18   
-733     H10     SLES    1       -16.6118        -13.8069        -7.0097 HAL2    732     0       0       0       0.09    
-734     H10     SLES    1       -16.7369        -14.3602        -5.29932        HAL2    732     0       0       0       0.09    
-735     C11     SLES    1       -14.9003        -14.974 -6.31256        CTL2    732     736     737     738     -0.18   
-736     H11     SLES    1       -14.5875        -15.2697        -7.3401 HAL2    735     0       0       0       0.09    
-737     H11     SLES    1       -14.7164        -15.8419        -5.63882        HAL2    735     0       0       0       0.09    
-738     C12     SLES    1       -14.0222        -13.7842        -5.84582        CTL3    735     739     740     741     -0.27   
-739     H12     SLES    1       -13.3031        -13.4979        -6.6447 HAL3    738     0       0       0       0.09    
-740     H12     SLES    1       -13.4477        -14.0619        -4.93469        HAL3    738     0       0       0       0.09    
-741     H12     SLES    1       -14.6579        -12.9034        -5.60903        HAL3    738     0       0       0       0.09    
-742     NA      SLES    1       -40.0515        10.811  -15.2015        NA      0       0       0       0       1       
-743     S       SLES    1       -37.3206        12.357  -17.0731        SL      744     745     746     747     1.33    
-744     OS1     SLES    1       -37.1137        11.401  -15.7127        OSL     743     748     0       0       -0.28   
-745     OS2     SLES    1       -38.0313        11.5447 -18.0388        O2L     743     0       0       0       -0.65   
-746     OS3     SLES    1       -38.1499        13.4701 -16.6608        O2L     743     0       0       0       -0.65   
-747     OS4     SLES    1       -36.0836        12.8511 -17.6562        O2L     743     0       0       0       -0.65   
-748     C2      SLES    1       -35.6687        11.1002 -15.5081        CC32A   744     749     750     751     -0.11   
-749     H2A     SLES    1       -35.2272        10.6273 -16.4293        HCA2    748     0       0       0       0.09    
-750     H2B     SLES    1       -35.129 12.0654 -15.2997        HCA2    748     0       0       0       0.09    
-751     C1      SLES    1       -35.5052        10.1088 -14.2607        CC32A   748     752     753     754     -0.01   
-752     H1B     SLES    1       -36.1109        9.18814 -14.4262        HCA2    751     0       0       0       0.09    
-753     H1A     SLES    1       -35.8593        10.609  -13.3293        HCA2    751     0       0       0       0.09    
-754     O1      SLES    1       -34.1756        9.57524 -13.9068        OC30A   751     755     0       0       -0.34   
-755     C2      SLES    1       -33.0346        10.2775 -14.4432        CC32A   754     756     757     758     -0.01   
-756     H2A     SLES    1       -33.1984        10.1737 -15.5337        HCA2    755     0       0       0       0.09    
-757     H2B     SLES    1       -33.2411        11.3309 -14.1481        HCA2    755     0       0       0       0.09    
-758     C1      SLES    1       -31.5538        9.91834 -14.1033        CC32A   755     759     760     761     -0.01   
-759     H1B     SLES    1       -31.167 9.18323 -14.8423        HCA2    758     0       0       0       0.09    
-760     H1A     SLES    1       -30.9334        10.8353 -14.1565        HCA2    758     0       0       0       0.09    
-761     O1      SLES    1       -31.1521        9.26089 -12.8586        OC30A   758     762     0       0       -0.34   
-762     C1      SLES    1       -29.7966        9.59672 -12.3856        CTL2    761     763     764     765     -0.18   
-763     H11     SLES    1       -29.2944        10.1489 -13.2005        HAL2    762     0       0       0       0.09    
-764     H12     SLES    1       -30.0233        10.3056 -11.5626        HAL2    762     0       0       0       0.09    
-765     C2      SLES    1       -28.8462        8.45009 -11.8581        CTL2    762     766     767     768     -0.18   
-766     H21     SLES    1       -29.3644        7.47055 -11.9619        HAL2    765     0       0       0       0.09    
-767     H22     SLES    1       -28.6434        8.6173  -10.7776        HAL2    765     0       0       0       0.09    
-768     C3      SLES    1       -27.4521        8.3923  -12.6528        CTL2    765     769     770     771     -0.18   
-769     H31     SLES    1       -27.4762        7.5357  -13.3627        HAL2    768     0       0       0       0.09    
-770     H32     SLES    1       -27.3352        9.32155 -13.2453        HAL2    768     0       0       0       0.09    
-771     C4      SLES    1       -26.1991        8.23155 -11.6955        CTL2    768     772     773     774     -0.18   
-772     H41     SLES    1       -25.8615        7.17442 -11.7195        HAL2    771     0       0       0       0.09    
-773     H42     SLES    1       -26.503 8.47023 -10.6535        HAL2    771     0       0       0       0.09    
-774     C5      SLES    1       -24.9836        9.17766 -12.1104        CTL2    771     775     776     777     -0.18   
-775     H51     SLES    1       -25.1279        9.51475 -13.1606        HAL2    774     0       0       0       0.09    
-776     H52     SLES    1       -24.9875        10.0804 -11.4577        HAL2    774     0       0       0       0.09    
-777     C6      SLES    1       -23.5834        8.46575 -11.9916        CTL2    774     778     779     780     -0.18   
-778     H61     SLES    1       -23.486 7.71796 -12.8103        HAL2    777     0       0       0       0.09    
-779     H62     SLES    1       -22.7784        9.22593 -12.1236        HAL2    777     0       0       0       0.09    
-780     C7      SLES    1       -23.384 7.7475  -10.6195        CTL2    777     781     782     783     -0.18   
-781     H71     SLES    1       -23.894 6.75918 -10.6499        HAL2    780     0       0       0       0.09    
-782     H72     SLES    1       -23.8601        8.3552  -9.81798        HAL2    780     0       0       0       0.09    
-783     C8      SLES    1       -21.8903        7.5324  -10.27  CTL2    780     784     785     786     -0.18   
-784     H81     SLES    1       -21.362 7.12735 -11.1634        HAL2    783     0       0       0       0.09    
-785     H82     SLES    1       -21.4313        8.51459 -10.0147        HAL2    783     0       0       0       0.09    
-786     C9      SLES    1       -21.695 6.55794 -9.08149        CTL2    783     787     788     789     -0.18   
-787     H91     SLES    1       -22.1801        5.5856  -9.32568        HAL2    786     0       0       0       0.09    
-788     H92     SLES    1       -22.1996        6.97708 -8.18195        HAL2    786     0       0       0       0.09    
-789     C10     SLES    1       -20.2037        6.30912 -8.75357        CTL2    786     790     791     792     -0.18   
-790     H10     SLES    1       -19.7039        5.868   -9.64593        HAL2    789     0       0       0       0.09    
-791     H10     SLES    1       -19.7129        7.28354 -8.53089        HAL2    789     0       0       0       0.09    
-792     C11     SLES    1       -20.0123        5.35697 -7.54331        CTL2    789     793     794     795     -0.18   
-793     H11     SLES    1       -20.4989        4.38167 -7.77366        HAL2    792     0       0       0       0.09    
-794     H11     SLES    1       -20.529 5.79351 -6.65823        HAL2    792     0       0       0       0.09    
-795     C12     SLES    1       -18.5271        5.10051 -7.17869        CTL3    792     796     797     798     -0.27   
-796     H12     SLES    1       -18.2943        4.01493 -7.24687        HAL3    795     0       0       0       0.09    
-797     H12     SLES    1       -18.3191        5.44311 -6.14104        HAL3    795     0       0       0       0.09    
-798     H12     SLES    1       -17.857 5.65094 -7.87453        HAL3    795     0       0       0       0.09    
-799     NA      SLES    1       -7.21407        38.9448 -19.5791        NA      0       0       0       0       1       
-800     S       SLES    1       -7.75447        36.0852 -21.7885        SL      801     802     803     804     1.33    
-801     OS1     SLES    1       -7.20034        35.9716 -20.2113        OSL     800     805     0       0       -0.28   
-802     OS2     SLES    1       -9.03273        36.763  -21.7243        O2L     800     0       0       0       -0.65   
-803     OS3     SLES    1       -6.7953 36.9091 -22.494 O2L     800     0       0       0       -0.65   
-804     OS4     SLES    1       -7.90442        34.8084 -22.468 O2L     800     0       0       0       -0.65   
-805     C2      SLES    1       -7.16735        34.5465 -19.7772        CC32A   801     806     807     808     -0.11   
-806     H2A     SLES    1       -8.17828        34.0685 -19.9065        HCA2    805     0       0       0       0.09    
-807     H2B     SLES    1       -6.42016        33.9964 -20.4139        HCA2    805     0       0       0       0.09    
-808     C1      SLES    1       -6.72685        34.4712 -18.239 CC32A   805     809     810     811     -0.01   
-809     H1B     SLES    1       -7.41522        35.0884 -17.6169        HCA2    808     0       0       0       0.09    
-810     H1A     SLES    1       -5.68913        34.8618 -18.1218        HCA2    808     0       0       0       0.09    
-811     O1      SLES    1       -6.71154        33.1744 -17.5347        OC30A   808     812     0       0       -0.34   
-812     C2      SLES    1       -6.70508        31.9912 -18.3609        CC32A   811     813     814     815     -0.01   
-813     H2A     SLES    1       -7.65612        32.1002 -18.9182        HCA2    812     0       0       0       0.09    
-814     H2B     SLES    1       -5.85775        32.1885 -19.0555        HCA2    812     0       0       0       0.09    
-815     C1      SLES    1       -6.59517        30.5388 -17.7991        CC32A   812     816     817     818     -0.01   
-816     H1B     SLES    1       -7.61239        30.1309 -17.6121        HCA2    815     0       0       0       0.09    
-817     H1A     SLES    1       -6.08622        29.8956 -18.5446        HCA2    815     0       0       0       0.09    
-818     O1      SLES    1       -5.95543        30.2178 -16.5222        OC30A   815     819     0       0       -0.34   
-819     C1      SLES    1       -5.33617        28.8814 -16.4537        CTL2    818     820     821     822     -0.18   
-820     H11     SLES    1       -5.66193        28.3249 -17.3511        HAL2    819     0       0       0       0.09    
-821     H12     SLES    1       -4.26129        29.1344 -16.5627        HAL2    819     0       0       0       0.09    
-822     C2      SLES    1       -5.54798        27.9865 -15.169 CTL2    819     823     824     825     -0.18   
-823     H21     SLES    1       -6.21798        28.5209 -14.4589        HAL2    822     0       0       0       0.09    
-824     H22     SLES    1       -4.56699        27.8365 -14.6673        HAL2    822     0       0       0       0.09    
-825     C3      SLES    1       -6.1867 26.5545 -15.5153        CTL2    822     826     827     828     -0.18   
-826     H31     SLES    1       -7.26303        26.5611 -15.2329        HAL2    825     0       0       0       0.09    
-827     H32     SLES    1       -6.12327        26.3855 -16.6088        HAL2    825     0       0       0       0.09    
-828     C4      SLES    1       -5.46633        25.3572 -14.7672        CTL2    825     829     830     831     -0.18   
-829     H41     SLES    1       -6.09185        25.0431 -13.9057        HAL2    828     0       0       0       0.09    
-830     H42     SLES    1       -4.48971        25.7094 -14.3707        HAL2    828     0       0       0       0.09    
-831     C5      SLES    1       -5.21692        24.1003 -15.7173        CTL2    828     832     833     834     -0.18   
-832     H51     SLES    1       -5.87786        24.1818 -16.6083        HAL2    831     0       0       0       0.09    
-833     H52     SLES    1       -4.161  24.1175 -16.0718        HAL2    831     0       0       0       0.09    
-834     C6      SLES    1       -5.49442        22.7249 -15.0011        CTL2    831     835     836     837     -0.18   
-835     H61     SLES    1       -6.59227        22.6021 -14.8644        HAL2    834     0       0       0       0.09    
-836     H62     SLES    1       -5.1355 21.8968 -15.656 HAL2    834     0       0       0       0.09    
-837     C7      SLES    1       -4.79247        22.6139 -13.6107        CTL2    834     838     839     840     -0.18   
-838     H71     SLES    1       -5.40769        23.1442 -12.8504        HAL2    837     0       0       0       0.09    
-839     H72     SLES    1       -3.80125        23.1171 -13.6623        HAL2    837     0       0       0       0.09    
-840     C8      SLES    1       -4.59051        21.1458 -13.1597        CTL2    837     841     842     843     -0.18   
-841     H81     SLES    1       -5.53682        20.581  -13.3237        HAL2    840     0       0       0       0.09    
-842     H82     SLES    1       -3.79762        20.6783 -13.7869        HAL2    840     0       0       0       0.09    
-843     C9      SLES    1       -4.18703        21.0352 -11.668 CTL2    840     844     845     846     -0.18   
-844     H91     SLES    1       -4.96588        21.5291 -11.0436        HAL2    843     0       0       0       0.09    
-845     H92     SLES    1       -3.22684        21.5764 -11.5107        HAL2    843     0       0       0       0.09    
-846     C10     SLES    1       -4.02228        19.5692 -11.2021        CTL2    843     847     848     849     -0.18   
-847     H10     SLES    1       -4.98958        19.0337 -11.3376        HAL2    846     0       0       0       0.09    
-848     H10     SLES    1       -3.25953        19.0684 -11.8404        HAL2    846     0       0       0       0.09    
-849     C11     SLES    1       -3.58828        19.4631 -9.7161 CTL2    846     850     851     852     -0.18   
-850     H11     SLES    1       -4.35765        19.9593 -9.08136        HAL2    849     0       0       0       0.09    
-851     H11     SLES    1       -2.63004        20.0151 -9.58199        HAL2    849     0       0       0       0.09    
-852     C12     SLES    1       -3.39834        18.0052 -9.22307        CTL3    849     853     854     855     -0.27   
-853     H12     SLES    1       -4.07933        17.7941 -8.36922        HAL3    852     0       0       0       0.09    
-854     H12     SLES    1       -2.34984        17.8439 -8.88845        HAL3    852     0       0       0       0.09    
-855     H12     SLES    1       -3.62346        17.2873 -10.0416        HAL3    852     0       0       0       0.09    
-856     NA      SLES    1       29.5652 20.0299 -26.015 NA      0       0       0       0       1       
-857     S       SLES    1       26.4572 21.912  -25.6299        SL      858     859     860     861     1.33    
-858     OS1     SLES    1       26.733  20.3952 -24.9736        OSL     857     862     0       0       -0.28   
-859     OS2     SLES    1       27.4934 22.7779 -25.1064        O2L     857     0       0       0       -0.65   
-860     OS3     SLES    1       26.6146 21.766  -27.0618        O2L     857     0       0       0       -0.65   
-861     OS4     SLES    1       25.148  22.4693 -25.3304        O2L     857     0       0       0       -0.65   
-862     C2      SLES    1       25.6272 20.0255 -24.0457        CC32A   858     863     864     865     -0.11   
-863     H2A     SLES    1       25.4948 20.8128 -23.2521        HCA2    862     0       0       0       0.09    
-864     H2B     SLES    1       24.675  19.9432 -24.6397        HCA2    862     0       0       0       0.09    
-865     C1      SLES    1       25.9601 18.617  -23.3593        CC32A   862     866     867     868     -0.01   
-866     H1B     SLES    1       26.9466 18.6702 -22.8438        HCA2    865     0       0       0       0.09    
-867     H1A     SLES    1       26.0028 17.8174 -24.1351        HCA2    865     0       0       0       0.09    
-868     O1      SLES    1       25.0679 18.07   -22.3187        OC30A   865     869     0       0       -0.34   
-869     C2      SLES    1       23.7375 18.625  -22.2522        CC32A   868     870     871     872     -0.01   
-870     H2A     SLES    1       23.9484 19.6911 -22.038 HCA2    869     0       0       0       0.09    
-871     H2B     SLES    1       23.3866 18.5333 -23.3047        HCA2    869     0       0       0       0.09    
-872     C1      SLES    1       22.6277 18.1095 -21.2827        CC32A   869     873     874     875     -0.01   
-873     H1B     SLES    1       22.6705 18.6772 -20.3277        HCA2    872     0       0       0       0.09    
-874     H1A     SLES    1       21.6337 18.2693 -21.7464        HCA2    872     0       0       0       0.09    
-875     O1      SLES    1       22.5875 16.7419 -20.7623        OC30A   872     876     0       0       -0.34   
-876     C1      SLES    1       21.2377 16.2254 -20.4702        CTL2    875     877     878     879     -0.18   
-877     H11     SLES    1       20.5401 17.0798 -20.5378        HAL2    876     0       0       0       0.09    
-878     H12     SLES    1       21.0678 15.5578 -21.3401        HAL2    876     0       0       0       0.09    
-879     C2      SLES    1       20.9773 15.4332 -19.1283        CTL2    876     880     881     882     -0.18   
-880     H21     SLES    1       21.9164 15.4086 -18.5314        HAL2    879     0       0       0       0.09    
-881     H22     SLES    1       20.701  14.3848 -19.3753        HAL2    879     0       0       0       0.09    
-882     C3      SLES    1       19.8103 16.0905 -18.2425        CTL2    879     883     884     885     -0.18   
-883     H31     SLES    1       20.2694 16.642  -17.392 HAL2    882     0       0       0       0.09    
-884     H32     SLES    1       19.2551 16.8226 -18.8622        HAL2    882     0       0       0       0.09    
-885     C4      SLES    1       18.7893 15.0215 -17.6707        CTL2    882     886     887     888     -0.18   
-886     H41     SLES    1       19.024  14.8359 -16.6018        HAL2    885     0       0       0       0.09    
-887     H42     SLES    1       18.9172 14.0642 -18.2205        HAL2    885     0       0       0       0.09    
-888     C5      SLES    1       17.2707 15.4931 -17.7977        CTL2    885     889     890     891     -0.18   
-889     H51     SLES    1       17.2444 16.5939 -17.9561        HAL2    888     0       0       0       0.09    
-890     H52     SLES    1       16.8137 15.008  -18.6903        HAL2    888     0       0       0       0.09    
-891     C6      SLES    1       16.4101 15.1405 -16.5263        CTL2    888     892     893     894     -0.18   
-892     H61     SLES    1       16.7114 15.8078 -15.6878        HAL2    891     0       0       0       0.09    
-893     H62     SLES    1       15.3355 15.3357 -16.7509        HAL2    891     0       0       0       0.09    
-894     C7      SLES    1       16.5736 13.6537 -16.0779        CTL2    891     895     896     897     -0.18   
-895     H71     SLES    1       17.5088 13.5548 -15.4834        HAL2    894     0       0       0       0.09    
-896     H72     SLES    1       16.6706 13.01   -16.9805        HAL2    894     0       0       0       0.09    
-897     C8      SLES    1       15.3807 13.1526 -15.2263        CTL2    894     898     899     900     -0.18   
-898     H81     SLES    1       15.1388 13.9171 -14.4528        HAL2    897     0       0       0       0.09    
-899     H82     SLES    1       14.4891 13.0337 -15.8833        HAL2    897     0       0       0       0.09    
-900     C9      SLES    1       15.6784 11.8022 -14.5275        CTL2    897     901     902     903     -0.18   
-901     H91     SLES    1       16.5874 11.914  -13.8938        HAL2    900     0       0       0       0.09    
-902     H92     SLES    1       15.8926 11.0321 -15.3025        HAL2    900     0       0       0       0.09    
-903     C10     SLES    1       14.5047 11.3166 -13.6444        CTL2    900     904     905     906     -0.18   
-904     H10     SLES    1       14.3054 12.0763 -12.8544        HAL2    903     0       0       0       0.09    
-905     H10     SLES    1       13.5899 11.2259 -14.2729        HAL2    903     0       0       0       0.09    
-906     C11     SLES    1       14.7943 9.94913 -12.9705        CTL2    903     907     908     909     -0.18   
-907     H11     SLES    1       15.7059 10.0469 -12.3377        HAL2    906     0       0       0       0.09    
-908     H11     SLES    1       15.0105 9.19719 -13.7635        HAL2    906     0       0       0       0.09    
-909     C12     SLES    1       13.629  9.42668 -12.0908        CTL3    906     910     911     912     -0.27   
-910     H12     SLES    1       13.9695 9.28797 -11.041 HAL3    909     0       0       0       0.09    
-911     H12     SLES    1       13.2616 8.45006 -12.4762        HAL3    909     0       0       0       0.09    
-912     H12     SLES    1       12.7849 10.1502 -12.0968        HAL3    909     0       0       0       0.09    
-913     NA      SLES    1       25.632  -15.8781        -32.295 NA      0       0       0       0       1       
-914     S       SLES    1       27.4889 -14.9565        -29.2861        SL      915     916     917     918     1.33    
-915     OS1     SLES    1       25.8414 -14.7284        -29.4889        OSL     914     919     0       0       -0.28   
-916     OS2     SLES    1       27.7296 -16.3737        -29.4623        O2L     914     0       0       0       -0.65   
-917     OS3     SLES    1       28.1323 -14.2121        -30.3484        O2L     914     0       0       0       -0.65   
-918     OS4     SLES    1       28.003  -14.5233        -27.9968        O2L     914     0       0       0       -0.65   
-919     C2      SLES    1       25.2173 -14.3024        -28.2046        CC32A   915     920     921     922     -0.11   
-920     H2A     SLES    1       25.4451 -15.0426        -27.3877        HCA2    919     0       0       0       0.09    
-921     H2B     SLES    1       25.6409 -13.3003        -27.9168        HCA2    919     0       0       0       0.09    
-922     C1      SLES    1       23.6319 -14.1837        -28.3995        CC32A   919     923     924     925     -0.01   
-923     H1B     SLES    1       23.222  -15.1515        -28.7699        HCA2    922     0       0       0       0.09    
-924     H1A     SLES    1       23.3995 -13.3868        -29.1439        HCA2    922     0       0       0       0.09    
-925     O1      SLES    1       22.7643 -13.8722        -27.247 OC30A   922     926     0       0       -0.34   
-926     C2      SLES    1       23.4088 -13.2974        -26.0908        CC32A   925     927     928     929     -0.01   
-927     H2A     SLES    1       24.1248 -14.0951        -25.812 HCA2    926     0       0       0       0.09    
-928     H2B     SLES    1       23.9744 -12.4453        -26.5305        HCA2    926     0       0       0       0.09    
-929     C1      SLES    1       22.6435 -12.8173        -24.8175        CC32A   926     930     931     932     -0.01   
-930     H1B     SLES    1       22.5729 -13.6512        -24.0856        HCA2    929     0       0       0       0.09    
-931     H1A     SLES    1       23.2    -11.9805        -24.3499        HCA2    929     0       0       0       0.09    
-932     O1      SLES    1       21.2469 -12.3793        -24.8372        OC30A   929     933     0       0       -0.34   
-933     C1      SLES    1       20.8954 -11.3708        -23.8206        CTL2    932     934     935     936     -0.18   
-934     H11     SLES    1       21.7498 -11.2994        -23.1233        HAL2    933     0       0       0       0.09    
-935     H12     SLES    1       20.8592 -10.4472        -24.4346        HAL2    933     0       0       0       0.09    
-936     C2      SLES    1       19.5533 -11.5219        -23.0008        CTL2    933     937     938     939     -0.18   
-937     H21     SLES    1       19.0431 -12.4625        -23.3069        HAL2    936     0       0       0       0.09    
-938     H22     SLES    1       18.8809 -10.6715        -23.2484        HAL2    936     0       0       0       0.09    
-939     C3      SLES    1       19.8014 -11.5525        -21.4146        CTL2    936     940     941     942     -0.18   
-940     H31     SLES    1       19.704  -12.6006        -21.0539        HAL2    939     0       0       0       0.09    
-941     H32     SLES    1       20.836  -11.2154        -21.2042        HAL2    939     0       0       0       0.09    
-942     C4      SLES    1       18.7883 -10.6359        -20.611 CTL2    939     943     944     945     -0.18   
-943     H41     SLES    1       18.0071 -11.2784        -20.1538        HAL2    942     0       0       0       0.09    
-944     H42     SLES    1       18.288  -9.93866        -21.3171        HAL2    942     0       0       0       0.09    
-945     C5      SLES    1       19.5036 -9.78782        -19.4648        CTL2    942     946     947     948     -0.18   
-946     H51     SLES    1       20.4942 -10.2421        -19.2414        HAL2    945     0       0       0       0.09    
-947     H52     SLES    1       19.6781 -8.7519 -19.8354        HAL2    945     0       0       0       0.09    
-948     C6      SLES    1       18.6621 -9.72102        -18.1349        CTL2    945     949     950     951     -0.18   
-949     H61     SLES    1       18.6929 -10.7155        -17.6357        HAL2    948     0       0       0       0.09    
-950     H62     SLES    1       19.1295 -8.97764        -17.4476        HAL2    948     0       0       0       0.09    
-951     C7      SLES    1       17.173  -9.32016        -18.3802        CTL2    948     952     953     954     -0.18   
-952     H71     SLES    1       16.6042 -10.2192        -18.7055        HAL2    951     0       0       0       0.09    
-953     H72     SLES    1       17.1285 -8.56997        -19.2009        HAL2    951     0       0       0       0.09    
-954     C8      SLES    1       16.4987 -8.72776        -17.1177        CTL2    951     955     956     957     -0.18   
-955     H81     SLES    1       16.7378 -9.37213        -16.2408        HAL2    954     0       0       0       0.09    
-956     H82     SLES    1       16.9167 -7.71372        -16.9238        HAL2    954     0       0       0       0.09    
-957     C9      SLES    1       14.9599 -8.62175        -17.2633        CTL2    954     958     959     960     -0.18   
-958     H91     SLES    1       14.5459 -9.63125        -17.4865        HAL2    957     0       0       0       0.09    
-959     H92     SLES    1       14.7218 -7.95522        -18.1227        HAL2    957     0       0       0       0.09    
-960     C10     SLES    1       14.2776 -8.06722        -15.9904        CTL2    957     961     962     963     -0.18   
-961     H10     SLES    1       14.4963 -8.7466 -15.1352        HAL2    960     0       0       0       0.09    
-962     H10     SLES    1       14.7068 -7.06731        -15.7539        HAL2    960     0       0       0       0.09    
-963     C11     SLES    1       12.7399 -7.93352        -16.1507        CTL2    960     964     965     966     -0.18   
-964     H11     SLES    1       12.3145 -8.93724        -16.3803        HAL2    963     0       0       0       0.09    
-965     H11     SLES    1       12.5262 -7.26781        -17.0179        HAL2    963     0       0       0       0.09    
-966     C12     SLES    1       12.0279 -7.36414        -14.8963        CTL3    963     967     968     969     -0.27   
-967     H12     SLES    1       11.2774 -8.091  -14.5146        HAL3    966     0       0       0       0.09    
-968     H12     SLES    1       11.5061 -6.41402        -15.1459        HAL3    966     0       0       0       0.09    
-969     H12     SLES    1       12.7666 -7.1615 -14.0904        HAL3    966     0       0       0       0.09    
-970     NA      SLES    1       -4.14759        -25.2172        -36.0413        NA      0       0       0       0       1       
-971     S       SLES    1       -6.74059        -25.821 -33.5389        SL      972     973     974     975     1.33    
-972     OS1     SLES    1       -5.45521        -24.7658        -33.3346        OSL     971     976     0       0       -0.28   
-973     OS2     SLES    1       -7.44935        -25.3771        -34.7213        O2L     971     0       0       0       -0.65   
-974     OS3     SLES    1       -6.15751        -27.1251        -33.775 O2L     971     0       0       0       -0.65   
-975     OS4     SLES    1       -7.65354        -25.8845        -32.4088        O2L     971     0       0       0       -0.65   
-976     C2      SLES    1       -5.63941        -23.962 -32.0934        CC32A   972     977     978     979     -0.11   
-977     H2A     SLES    1       -6.629  -23.4258        -32.1108        HCA2    976     0       0       0       0.09    
-978     H2B     SLES    1       -5.61812        -24.6589        -31.2102        HCA2    976     0       0       0       0.09    
-979     C1      SLES    1       -4.44967        -22.8966        -31.9707        CC32A   976     980     981     982     -0.01   
-980     H1B     SLES    1       -4.4134 -22.2617        -32.8858        HCA2    979     0       0       0       0.09    
-981     H1A     SLES    1       -3.47488        -23.4269        -31.8624        HCA2    979     0       0       0       0.09    
-982     O1      SLES    1       -4.45104        -21.9063        -30.8764        OC30A   979     983     0       0       -0.34   
-983     C2      SLES    1       -5.30013        -22.195 -29.7458        CC32A   982     984     985     986     -0.01   
-984     H2A     SLES    1       -6.30134        -22.2279        -30.2184        HCA2    983     0       0       0       0.09    
-985     H2B     SLES    1       -4.99641        -23.2316        -29.4764        HCA2    983     0       0       0       0.09    
-986     C1      SLES    1       -5.36188        -21.3152        -28.4576        CC32A   983     987     988     989     -0.01   
-987     H1B     SLES    1       -6.15235        -20.5414        -28.5693        HCA2    986     0       0       0       0.09    
-988     H1A     SLES    1       -5.6125 -21.9559        -27.5885        HCA2    986     0       0       0       0.09    
-989     O1      SLES    1       -4.25078        -20.4776        -28.0028        OC30A   986     990     0       0       -0.34   
-990     C1      SLES    1       -4.1743 -20.2819        -26.5434        CTL2    989     991     992     993     -0.18   
-991     H11     SLES    1       -5.1132 -20.6741        -26.1123        HAL2    990     0       0       0       0.09    
-992     H12     SLES    1       -3.34542        -20.9693        -26.2754        HAL2    990     0       0       0       0.09    
-993     C2      SLES    1       -3.88491        -18.8417        -25.9619        CTL2    990     994     995     996     -0.18   
-994     H21     SLES    1       -3.81093        -18.1169        -26.8033        HAL2    993     0       0       0       0.09    
-995     H22     SLES    1       -2.9061 -18.8549        -25.4343        HAL2    993     0       0       0       0.09    
-996     C3      SLES    1       -5.02503        -18.3487        -24.9443        CTL2    993     997     998     999     -0.18   
-997     H31     SLES    1       -5.67212        -17.6045        -25.4597        HAL2    996     0       0       0       0.09    
-998     H32     SLES    1       -5.6585 -19.214 -24.6646        HAL2    996     0       0       0       0.09    
-999     C4      SLES    1       -4.43792        -17.6936        -23.6258        CTL2    996     1000    1001    1002    -0.18   
-1000    H41     SLES    1       -4.51631        -16.5894        -23.7072        HAL2    999     0       0       0       0.09    
-1001    H42     SLES    1       -3.36139        -17.9547        -23.5367        HAL2    999     0       0       0       0.09    
-1002    C5      SLES    1       -5.19865        -18.1756        -22.3091        CTL2    999     1003    1004    1005    -0.18   
-1003    H51     SLES    1       -6.18146        -18.6105        -22.5961        HAL2    1002    0       0       0       0.09    
-1004    H52     SLES    1       -4.60061        -18.9765        -21.8173        HAL2    1002    0       0       0       0.09    
-1005    C6      SLES    1       -5.43914        -17.0095        -21.2776        CTL2    1002    1006    1007    1008    -0.18   
-1006    H61     SLES    1       -6.22762        -16.3312        -21.6742        HAL2    1005    0       0       0       0.09    
-1007    H62     SLES    1       -5.81026        -17.444 -20.32  HAL2    1005    0       0       0       0.09    
-1008    C7      SLES    1       -4.14858        -16.1782        -20.9921        CTL2    1005    1009    1010    1011    -0.18   
-1009    H71     SLES    1       -4.00588        -15.4374        -21.8098        HAL2    1008    0       0       0       0.09    
-1010    H72     SLES    1       -3.2694 -16.8603        -20.9892        HAL2    1008    0       0       0       0.09    
-1011    C8      SLES    1       -4.20956        -15.4276        -19.6383        CTL2    1008    1012    1013    1014    -0.18   
-1012    H81     SLES    1       -5.19825        -14.9222        -19.5463        HAL2    1011    0       0       0       0.09    
-1013    H82     SLES    1       -4.12187        -16.1657        -18.8088        HAL2    1011    0       0       0       0.09    
-1014    C9      SLES    1       -3.08569        -14.3707        -19.4966        CTL2    1011    1015    1016    1017    -0.18   
-1015    H91     SLES    1       -3.15595        -13.6502        -20.3429        HAL2    1014    0       0       0       0.09    
-1016    H92     SLES    1       -2.098  -14.8804        -19.5606        HAL2    1014    0       0       0       0.09    
-1017    C10     SLES    1       -3.16557        -13.5909        -18.1628        CTL2    1014    1018    1019    1020    -0.18   
-1018    H10     SLES    1       -4.14432        -13.0619        -18.1089        HAL2    1017    0       0       0       0.09    
-1019    H10     SLES    1       -3.11766        -14.3127        -17.3161        HAL2    1017    0       0       0       0.09    
-1020    C11     SLES    1       -2.02053        -12.5547        -18.0107        CTL2    1017    1021    1022    1023    -0.18   
-1021    H11     SLES    1       -2.07694        -11.8312        -18.8559        HAL2    1020    0       0       0       0.09    
-1022    H11     SLES    1       -1.04407        -13.086 -18.0832        HAL2    1020    0       0       0       0.09    
-1023    C12     SLES    1       -2.0632 -11.7676        -16.6754        CTL3    1020    1024    1025    1026    -0.27   
-1024    H12     SLES    1       -2.15467        -10.6767        -16.8725        HAL3    1023    0       0       0       0.09    
-1025    H12     SLES    1       -1.13301        -11.9455        -16.0919        HAL3    1023    0       0       0       0.09    
-1026    H12     SLES    1       -2.93292        -12.0911        -16.0629        HAL3    1023    0       0       0       0.09    
-1027    NA      SLES    1       -22.2581        1.4416  -38.139 NA      0       0       0       0       1       
-1028    S       SLES    1       -19.3728        3.68182 -38.0546        SL      1029    1030    1031    1032    1.33    
-1029    OS1     SLES    1       -19.8833        2.74652 -36.7615        OSL     1028    1033    0       0       -0.28   
-1030    OS2     SLES    1       -19.1099        2.76411 -39.1437        O2L     1028    0       0       0       -0.65   
-1031    OS3     SLES    1       -20.4869        4.54222 -38.3939        O2L     1028    0       0       0       -0.65   
-1032    OS4     SLES    1       -18.1906        4.4853  -37.7876        O2L     1028    0       0       0       -0.65   
-1033    C2      SLES    1       -18.88  2.7959  -35.6609        CC32A   1029    1034    1035    1036    -0.11   
-1034    H2A     SLES    1       -17.865 2.48413 -36.0345        HCA2    1033    0       0       0       0.09    
-1035    H2B     SLES    1       -18.8192        3.85308 -35.2802        HCA2    1033    0       0       0       0.09    
-1036    C1      SLES    1       -19.3431        1.82061 -34.4776        CC32A   1033    1037    1038    1039    -0.01   
-1037    H1B     SLES    1       -19.4896        0.788801        -34.8722        HCA2    1036    0       0       0       0.09    
-1038    H1A     SLES    1       -20.3058        2.17967 -34.0446        HCA2    1036    0       0       0       0.09    
-1039    O1      SLES    1       -18.4708        1.61    -33.306 OC30A   1036    1040    0       0       -0.34   
-1040    C2      SLES    1       -17.4339        2.58997 -33.0888        CC32A   1039    1041    1042    1043    -0.01   
-1041    H2A     SLES    1       -16.8376        2.4968  -34.0176        HCA2    1040    0       0       0       0.09    
-1042    H2B     SLES    1       -17.9995        3.54835 -33.1203        HCA2    1040    0       0       0       0.09    
-1043    C1      SLES    1       -16.478 2.58558 -31.8545        CC32A   1040    1044    1045    1046    -0.01   
-1044    H1B     SLES    1       -15.5637        1.99854 -32.0902        HCA2    1043    0       0       0       0.09    
-1045    H1A     SLES    1       -16.1803        3.62688 -31.6186        HCA2    1043    0       0       0       0.09    
-1046    O1      SLES    1       -16.8341        1.99185 -30.5648        OC30A   1043    1047    0       0       -0.34   
-1047    C1      SLES    1       -16.204 2.62503 -29.3918        CTL2    1046    1048    1049    1050    -0.18   
-1048    H11     SLES    1       -15.4303        3.31693 -29.7711        HAL2    1047    0       0       0       0.09    
-1049    H12     SLES    1       -17.0478        3.2218  -28.9878        HAL2    1047    0       0       0       0.09    
-1050    C2      SLES    1       -15.5925        1.72084 -28.2495        CTL2    1047    1051    1052    1053    -0.18   
-1051    H21     SLES    1       -15.701 0.650423        -28.5346        HAL2    1050    0       0       0       0.09    
-1052    H22     SLES    1       -16.167 1.88538 -27.3118        HAL2    1050    0       0       0       0.09    
-1053    C3      SLES    1       -14.0414        2.03652 -27.9792        CTL2    1050    1054    1055    1056    -0.18   
-1054    H31     SLES    1       -13.4239        1.23102 -28.4354        HAL2    1053    0       0       0       0.09    
-1055    H32     SLES    1       -13.7752        2.99112 -28.4752        HAL2    1053    0       0       0       0.09    
-1056    C4      SLES    1       -13.6901        2.14265 -26.4372        CTL2    1053    1057    1058    1059    -0.18   
-1057    H41     SLES    1       -13.1994        1.20073 -26.1145        HAL2    1056    0       0       0       0.09    
-1058    H42     SLES    1       -14.6303        2.25552 -25.8556        HAL2    1056    0       0       0       0.09    
-1059    C5      SLES    1       -12.7275        3.37182 -26.1096        CTL2    1056    1060    1061    1062    -0.18   
-1060    H51     SLES    1       -12.2365        3.70894 -27.0492        HAL2    1059    0       0       0       0.09    
-1061    H52     SLES    1       -13.339 4.21774 -25.7206        HAL2    1059    0       0       0       0.09    
-1062    C6      SLES    1       -11.6151        3.0155  -25.0528        CTL2    1059    1063    1064    1065    -0.18   
-1063    H61     SLES    1       -10.8614        2.34958 -25.5298        HAL2    1062    0       0       0       0.09    
-1064    H62     SLES    1       -11.097 3.9529  -24.7424        HAL2    1062    0       0       0       0.09    
-1065    C7      SLES    1       -12.1893        2.30836 -23.7845        CTL2    1062    1066    1067    1068    -0.18   
-1066    H71     SLES    1       -12.3366        1.22826 -24.0068        HAL2    1065    0       0       0       0.09    
-1067    H72     SLES    1       -13.1823        2.74761 -23.5411        HAL2    1065    0       0       0       0.09    
-1068    C8      SLES    1       -11.2606        2.44631 -22.5524        CTL2    1065    1069    1070    1071    -0.18   
-1069    H81     SLES    1       -10.2134        2.2201  -22.8585        HAL2    1068    0       0       0       0.09    
-1070    H82     SLES    1       -11.293 3.49844 -22.1883        HAL2    1068    0       0       0       0.09    
-1071    C9      SLES    1       -11.6662        1.49774 -21.3965        CTL2    1068    1072    1073    1074    -0.18   
-1072    H91     SLES    1       -11.6622        0.448382        -21.7696        HAL2    1071    0       0       0       0.09    
-1073    H92     SLES    1       -12.7027        1.74307 -21.0725        HAL2    1071    0       0       0       0.09    
-1074    C10     SLES    1       -10.7183        1.60334 -20.1784        CTL2    1071    1075    1076    1077    -0.18   
-1075    H10     SLES    1       -9.68524        1.33524 -20.4971        HAL2    1074    0       0       0       0.09    
-1076    H10     SLES    1       -10.7047        2.65705 -19.8185        HAL2    1074    0       0       0       0.09    
-1077    C11     SLES    1       -11.1454        0.674528        -19.0109        CTL2    1074    1078    1079    1080    -0.18   
-1078    H11     SLES    1       -11.1508        -0.378686       -19.374 HAL2    1077    0       0       0       0.09    
-1079    H11     SLES    1       -12.1853        0.93443 -18.7078        HAL2    1077    0       0       0       0.09    
-1080    C12     SLES    1       -10.2238        0.76967 -17.7674        CTL3    1077    1081    1082    1083    -0.27   
-1081    H12     SLES    1       -9.77655        -0.223309       -17.541 HAL3    1080    0       0       0       0.09    
-1082    H12     SLES    1       -10.8046        1.10732 -16.8809        HAL3    1080    0       0       0       0.09    
-1083    H12     SLES    1       -9.40147        1.4954  -17.9497        HAL3    1080    0       0       0       0.09    
-1084    NA      SLES    1       8.80826 9.52799 -42.234 NA      0       0       0       0       1       
-1085    S       SLES    1       5.24522 9.63762 -41.4321        SL      1086    1087    1088    1089    1.33    
-1086    OS1     SLES    1       6.44496 9.18608 -40.3531        OSL     1085    1090    0       0       -0.28   
-1087    OS2     SLES    1       5.57668 10.9762 -41.8746        O2L     1085    0       0       0       -0.65   
-1088    OS3     SLES    1       5.3357  8.71496 -42.5443        O2L     1085    0       0       0       -0.65   
-1089    OS4     SLES    1       3.89992 9.6172  -40.8805        O2L     1085    0       0       0       -0.65   
-1090    C2      SLES    1       5.87991 9.04718 -38.9814        CC32A   1086    1091    1092    1093    -0.11   
-1091    H2A     SLES    1       5.36279 9.99633 -38.6669        HCA2    1090    0       0       0       0.09    
-1092    H2B     SLES    1       5.12982 8.20838 -38.9873        HCA2    1090    0       0       0       0.09    
-1093    C1      SLES    1       7.06104 8.70943 -37.9534        CC32A   1090    1094    1095    1096    -0.01   
-1094    H1B     SLES    1       7.84915 9.49522 -38.0101        HCA2    1093    0       0       0       0.09    
-1095    H1A     SLES    1       7.51671 7.72449 -38.2091        HCA2    1093    0       0       0       0.09    
-1096    O1      SLES    1       6.78209 8.61913 -36.5071        OC30A   1093    1097    0       0       -0.34   
-1097    C2      SLES    1       5.40155 8.44215 -36.1258        CC32A   1096    1098    1099    1100    -0.01   
-1098    H2A     SLES    1       4.93472 9.35824 -36.5378        HCA2    1097    0       0       0       0.09    
-1099    H2B     SLES    1       5.09127 7.57137 -36.7461        HCA2    1097    0       0       0       0.09    
-1100    C1      SLES    1       4.9259  8.23314 -34.6536        CC32A   1097    1101    1102    1103    -0.01   
-1101    H1B     SLES    1       4.69467 9.21721 -34.1908        HCA2    1100    0       0       0       0.09    
-1102    H1A     SLES    1       4.00622 7.61444 -34.6505        HCA2    1100    0       0       0       0.09    
-1103    O1      SLES    1       5.77425 7.65589 -33.6096        OC30A   1100    1104    0       0       -0.34   
-1104    C1      SLES    1       5.05234 6.91791 -32.5569        CTL2    1103    1105    1106    1107    -0.18   
-1105    H11     SLES    1       3.97558 7.12582 -32.693 HAL2    1104    0       0       0       0.09    
-1106    H12     SLES    1       5.25196 5.86719 -32.8526        HAL2    1104    0       0       0       0.09    
-1107    C2      SLES    1       5.44616 7.1319  -31.0419        CTL2    1104    1108    1109    1110    -0.18   
-1108    H21     SLES    1       6.25146 7.89765 -30.9792        HAL2    1107    0       0       0       0.09    
-1109    H22     SLES    1       5.84803 6.17831 -30.6347        HAL2    1107    0       0       0       0.09    
-1110    C3      SLES    1       4.20199 7.60513 -30.1438        CTL2    1107    1111    1112    1113    -0.18   
-1111    H31     SLES    1       4.29928 8.69416 -29.9369        HAL2    1110    0       0       0       0.09    
-1112    H32     SLES    1       3.26472 7.45001 -30.7145        HAL2    1110    0       0       0       0.09    
-1113    C4      SLES    1       4.10031 6.82727 -28.7665        CTL2    1110    1114    1115    1116    -0.18   
-1114    H41     SLES    1       4.48995 7.47822 -27.9562        HAL2    1113    0       0       0       0.09    
-1115    H42     SLES    1       4.73864 5.91873 -28.8125        HAL2    1113    0       0       0       0.09    
-1116    C5      SLES    1       2.60603 6.39339 -28.4149        CTL2    1113    1117    1118    1119    -0.18   
-1117    H51     SLES    1       1.89935 6.99559 -29.0276        HAL2    1116    0       0       0       0.09    
-1118    H52     SLES    1       2.46626 5.32189 -28.6856        HAL2    1116    0       0       0       0.09    
-1119    C6      SLES    1       2.25295 6.58716 -26.892 CTL2    1116    1120    1121    1122    -0.18   
-1120    H61     SLES    1       2.15425 7.67506 -26.678 HAL2    1119    0       0       0       0.09    
-1121    H62     SLES    1       1.2686  6.10606 -26.6845        HAL2    1119    0       0       0       0.09    
-1122    C7      SLES    1       3.32823 5.97611 -25.9388        CTL2    1119    1123    1124    1125    -0.18   
-1123    H71     SLES    1       4.1756  6.69055 -25.8424        HAL2    1122    0       0       0       0.09    
-1124    H72     SLES    1       3.72053 5.03638 -26.3875        HAL2    1122    0       0       0       0.09    
-1125    C8      SLES    1       2.76828 5.66649 -24.528 CTL2    1122    1126    1127    1128    -0.18   
-1126    H81     SLES    1       2.17707 6.54075 -24.1709        HAL2    1125    0       0       0       0.09    
-1127    H82     SLES    1       2.08291 4.79087 -24.5927        HAL2    1125    0       0       0       0.09    
-1128    C9      SLES    1       3.88728 5.3589  -23.5016        CTL2    1125    1129    1130    1131    -0.18   
-1129    H91     SLES    1       4.58875 6.2229  -23.4593        HAL2    1128    0       0       0       0.09    
-1130    H92     SLES    1       4.45995 4.46812 -23.8452        HAL2    1128    0       0       0       0.09    
-1131    C10     SLES    1       3.3357  5.08745 -22.0819        CTL2    1128    1132    1133    1134    -0.18   
-1132    H10     SLES    1       2.78247 5.98735 -21.7285        HAL2    1131    0       0       0       0.09    
-1133    H10     SLES    1       2.61732 4.2378  -22.1272        HAL2    1131    0       0       0       0.09    
-1134    C11     SLES    1       4.45665 4.74958 -21.0635        CTL2    1131    1135    1136    1137    -0.18   
-1135    H11     SLES    1       5.16868 5.60512 -21.0167        HAL2    1134    0       0       0       0.09    
-1136    H11     SLES    1       5.01828 3.86017 -21.4302        HAL2    1134    0       0       0       0.09    
-1137    C12     SLES    1       3.93397 4.45579 -19.6334        CTL3    1134    1138    1139    1140    -0.27   
-1138    H12     SLES    1       4.37658 5.17114 -18.9056        HAL3    1137    0       0       0       0.09    
-1139    H12     SLES    1       4.20832 3.42246 -19.3263        HAL3    1137    0       0       0       0.09    
-1140    H12     SLES    1       2.82705 4.55381 -19.5981        HAL3    1137    0       0       0       0.09    
+1       NA      SLES    1       9.176445285     -10.72064219    41.86815884     NA      0       0       0       0       1       
+2       S       SLES    1       7.284707249     -7.611376833    41.54529999     SL      3       4       5       6       1.33    
+3       OS1     SLES    1       7.843608028     -8.518097769    40.25190238     OSL     2       7       0       0       -0.28   
+4       OS2     SLES    1       6.439723341     -8.491202019    42.32594291     O2L     2       0       0       0       -0.65   
+5       OS3     SLES    1       8.454886048     -7.242666297    42.31426993     O2L     2       0       0       0       -0.65   
+6       OS4     SLES    1       6.543698209     -6.418097399    41.16923631     O2L     2       0       0       0       -0.65   
+7       C2      SLES    1       7.280729656     -7.996766365    38.97452683     CC32A   3       8       9       10      -0.11   
+8       H2A     SLES    1       6.156223552     -7.969264999    39.01804841     HCA2    7       0       0       0       0.09    
+9       H2B     SLES    1       7.664859052     -6.95112458     38.81536969     HCA2    7       0       0       0       0.09    
+10      C1      SLES    1       7.75176275      -8.936010327    37.76549501     CC32A   7       11      12      13      -0.01   
+11      H1B     SLES    1       7.448681913     -9.98985065     37.96385414     HCA2    10      0       0       0       0.09    
+12      H1A     SLES    1       8.861199441     -8.894544261    37.66263396     HCA2    10      0       0       0       0.09    
+13      O1      SLES    1       7.24829421      -8.694644437    36.39941711     OC30A   10      14      0       0       -0.34   
+14      C2      SLES    1       6.678045761     -7.394185796    36.14207315     CC32A   13      15      16      17      -0.01   
+15      H2A     SLES    1       5.833604243     -7.37257694     36.85852968     HCA2    14      0       0       0       0.09    
+16      H2B     SLES    1       7.474705107     -6.706870386    36.50578844     HCA2    14      0       0       0       0.09    
+17      C1      SLES    1       6.181223184     -6.924790999    34.73846535     CC32A   14      18      19      20      -0.01   
+18      H1B     SLES    1       5.104176632     -7.173422808    34.61930638     HCA2    17      0       0       0       0.09    
+19      H1A     SLES    1       6.303322101     -5.826229004    34.65563722     HCA2    17      0       0       0       0.09    
+20      O1      SLES    1       6.704880376     -7.46004192     33.48064891     OC30A   17      21      0       0       -0.34   
+21      C1      SLES    1       6.680459059     -6.520044566    32.34494697     CTL2    20      22      23      24      -0.18   
+22      H11     SLES    1       6.081385378     -5.645882003    32.65819528     HAL2    21      0       0       0       0.09    
+23      H12     SLES    1       7.747014542     -6.218955044    32.28941852     HAL2    21      0       0       0       0.09    
+24      C2      SLES    1       6.190272829     -7.018388958    30.92805324     CTL2    21      25      26      27      -0.18   
+25      H21     SLES    1       5.873709577     -8.082630195    31.00540921     HAL2    24      0       0       0       0.09    
+26      H22     SLES    1       7.039727349     -6.965008481    30.21239997     HAL2    24      0       0       0       0.09    
+27      C3      SLES    1       4.966846389     -6.147742064    30.35915474     CTL2    24      28      29      30      -0.18   
+28      H31     SLES    1       4.024853535     -6.728405913    30.47648921     HAL2    27      0       0       0       0.09    
+29      H32     SLES    1       4.872258136     -5.221486852    30.9602568      HAL2    27      0       0       0       0.09    
+30      C4      SLES    1       5.142078293     -5.755212888    28.83355551     CTL2    27      31      32      33      -0.18   
+31      H41     SLES    1       4.505017004     -6.421574747    28.2152969      HAL2    30      0       0       0       0.09    
+32      H42     SLES    1       6.199766206     -5.918195837    28.53395137     HAL2    30      0       0       0       0.09    
+33      C5      SLES    1       4.74859144      -4.237271706    28.54064671     CTL2    30      34      35      36      -0.18   
+34      H51     SLES    1       4.128545021     -3.85423546     29.38104544     HAL2    33      0       0       0       0.09    
+35      H52     SLES    1       5.677606119     -3.62434447     28.49380759     HAL2    33      0       0       0       0.09    
+36      C6      SLES    1       3.94911249      -4.059164051    27.19509728     CTL2    33      37      38      39      -0.18   
+37      H61     SLES    1       2.920853889     -4.464359893    27.32765665     HAL2    36      0       0       0       0.09    
+38      H62     SLES    1       3.862276789     -2.971131438    26.96683598     HAL2    36      0       0       0       0.09    
+39      C7      SLES    1       4.628452067     -4.779130211    25.98744188     CTL2    36      40      41      42      -0.18   
+40      H71     SLES    1       4.362718529     -5.859176269    26.01279068     HAL2    39      0       0       0       0.09    
+41      H72     SLES    1       5.733474019     -4.694774865    26.08817002     HAL2    39      0       0       0       0.09    
+42      C8      SLES    1       4.199428018     -4.187353108    24.62168539     CTL2    39      43      44      45      -0.18   
+43      H81     SLES    1       3.092421833     -4.061570777    24.61086182     HAL2    42      0       0       0       0.09    
+44      H82     SLES    1       4.661299716     -3.181144011    24.49987703     HAL2    42      0       0       0       0.09    
+45      C9      SLES    1       4.618557702     -5.08448422     23.43012921     CTL2    42      46      47      48      -0.18   
+46      H91     SLES    1       4.180572353     -6.099142951    23.56788774     HAL2    45      0       0       0       0.09    
+47      H92     SLES    1       5.72716752      -5.186760375    23.42531132     HAL2    45      0       0       0       0.09    
+48      C10     SLES    1       4.158127451     -4.517548713    22.06631569     CTL2    45      49      50      51      -0.18   
+49      H10     SLES    1       3.04714508      -4.437046638    22.06233617     HAL2    48      0       0       0       0.09    
+50      H10     SLES    1       4.577637954     -3.494082576    21.93762824     HAL2    48      0       0       0       0.09    
+51      C11     SLES    1       4.60617159      -5.402620669    20.87305835     CTL2    48      52      53      54      -0.18   
+52      H11     SLES    1       4.178475207     -6.423083136    21.00285893     HAL2    51      0       0       0       0.09    
+53      H11     SLES    1       5.716158334     -5.494868372    20.89180933     HAL2    51      0       0       0       0.09    
+54      C12     SLES    1       4.173820327     -4.851881693    19.48947048     CTL3    51      55      56      57      -0.27   
+55      H12     SLES    1       3.531558347     -5.5916113      18.96255341     HAL3    54      0       0       0       0.09    
+56      H12     SLES    1       5.06695957      -4.645522098    18.85934058     HAL3    54      0       0       0       0.09    
+57      H12     SLES    1       3.599979451     -3.907374816    19.61088137     HAL3    54      0       0       0       0.09    
+58      NA      SLES    1       -18.39656936    -8.888009882    39.174629       NA      0       0       0       0       1       
+59      S       SLES    1       -19.5052234     -5.718464715    37.7340349      SL      60      61      62      63      1.33    
+60      OS1     SLES    1       -18.34745019    -6.71661392     37.04799576     OSL     59      64      0       0       -0.28   
+61      OS2     SLES    1       -20.70630851    -6.516881624    37.86601423     O2L     59      0       0       0       -0.65   
+62      OS3     SLES    1       -19.00430558    -5.362409564    39.0450981      O2L     59      0       0       0       -0.65   
+63      OS4     SLES    1       -19.79209281    -4.514739628    36.97036877     O2L     59      0       0       0       -0.65   
+64      C2      SLES    1       -17.99913883    -6.238968308    35.680209       CC32A   60      65      66      67      -0.11   
+65      H2A     SLES    1       -18.92198587    -6.158764355    35.0406114      HCA2    64      0       0       0       0.09    
+66      H2B     SLES    1       -17.52632172    -5.221522019    35.7668125      HCA2    64      0       0       0       0.09    
+67      C1      SLES    1       -16.96417714    -7.261148465    35.00952923     CC32A   64      68      69      70      -0.01   
+68      H1B     SLES    1       -17.39618694    -8.288333323    35.00300573     HCA2    67      0       0       0       0.09    
+69      H1A     SLES    1       -16.01326699    -7.275019548    35.59153188     HCA2    67      0       0       0       0.09    
+70      O1      SLES    1       -16.53435576    -7.070158903    33.6107142      OC30A   67      71      0       0       -0.34   
+71      C2      SLES    1       -16.74840143    -5.760885438    33.04274472     CC32A   70      72      73      74      -0.01   
+72      H2A     SLES    1       -17.84971445    -5.663469645    33.10966392     HCA2    71      0       0       0       0.09    
+73      H2B     SLES    1       -16.28241174    -5.091706612    33.8006436      HCA2    71      0       0       0       0.09    
+74      C1      SLES    1       -16.27542268    -5.344704284    31.61433184     CC32A   71      75      76      77      -0.01   
+75      H1B     SLES    1       -17.08186909    -5.550717051    30.87727767     HCA2    74      0       0       0       0.09    
+76      H1A     SLES    1       -16.05402744    -4.258662166    31.60414537     HCA2    74      0       0       0       0.09    
+77      O1      SLES    1       -15.14192743    -5.968813119    30.92986908     OC30A   74      78      0       0       -0.34   
+78      C1      SLES    1       -14.41955479    -5.090168502    29.9916944      CTL2    77      79      80      81      -0.18   
+79      H11     SLES    1       -15.02626266    -4.174633467    29.86973077     HAL2    78      0       0       0       0.09    
+80      H12     SLES    1       -13.51361417    -4.840610367    30.58183951     HAL2    78      0       0       0       0.09    
+81      C2      SLES    1       -13.99882916    -5.640392486    28.57167291     CTL2    78      82      83      84      -0.18   
+82      H21     SLES    1       -14.37005132    -6.683759963    28.46038919     HAL2    81      0       0       0       0.09    
+83      H22     SLES    1       -12.88891454    -5.663182348    28.50723529     HAL2    81      0       0       0       0.09    
+84      C3      SLES    1       -14.57791833    -4.747090584    27.36954512     CTL2    81      85      86      87      -0.18   
+85      H31     SLES    1       -15.44013997    -5.277862999    26.90787109     HAL2    84      0       0       0       0.09    
+86      H32     SLES    1       -14.94982647    -3.786974596    27.7795219      HAL2    84      0       0       0       0.09    
+87      C4      SLES    1       -13.50017222    -4.444212524    26.24750832     CTL2    84      88      89      90      -0.18   
+88      H41     SLES    1       -13.68517053    -5.113138427    25.38122737     HAL2    87      0       0       0       0.09    
+89      H42     SLES    1       -12.48695524    -4.670142108    26.64421599     HAL2    87      0       0       0       0.09    
+90      C5      SLES    1       -13.53698983    -2.92779828     25.75364072     CTL2    87      91      92      93      -0.18   
+91      H51     SLES    1       -14.50852669    -2.473329758    26.04863028     HAL2    90      0       0       0       0.09    
+92      H52     SLES    1       -12.72505904    -2.360522471    26.26345296     HAL2    90      0       0       0       0.09    
+93      C6      SLES    1       -13.36028397    -2.785542857    24.19481725     CTL2    90      94      95      96      -0.18   
+94      H61     SLES    1       -14.28866798    -3.136592826    23.69089418     HAL2    93      0       0       0       0.09    
+95      H62     SLES    1       -13.21972664    -1.708335019    23.94317159     HAL2    93      0       0       0       0.09    
+96      C7      SLES    1       -12.14482421    -3.59824942     23.64668339     CTL2    93      97      98      99      -0.18   
+97      H71     SLES    1       -12.4454321     -4.662420389    23.52448925     HAL2    96      0       0       0       0.09    
+98      H72     SLES    1       -11.31612956    -3.558348639    24.38830903     HAL2    96      0       0       0       0.09    
+99      C8      SLES    1       -11.631984      -3.06101815     22.28729749     CTL2    96      100     101     102     -0.18   
+100     H81     SLES    1       -12.50173719    -2.886435471    21.61316744     HAL2    99      0       0       0       0.09    
+101     H82     SLES    1       -11.12200897    -2.08441902     22.45100178     HAL2    99      0       0       0       0.09    
+102     C9      SLES    1       -10.646091      -4.037931898    21.59883937     CTL2    99      103     104     105     -0.18   
+103     H91     SLES    1       -11.1470736     -5.023186993    21.46234855     HAL2    102     0       0       0       0.09    
+104     H92     SLES    1       -9.764123829    -4.189965927    22.26104698     HAL2    102     0       0       0       0.09    
+105     C10     SLES    1       -10.16119247    -3.523969935    20.2225706      CTL2    102     106     107     108     -0.18   
+106     H10     SLES    1       -11.04127528    -3.394017126    19.55223877     HAL2    105     0       0       0       0.09    
+107     H10     SLES    1       -9.679796627    -2.528618956    20.35511087     HAL2    105     0       0       0       0.09    
+108     C11     SLES    1       -9.150358681    -4.490241328    19.54989413     CTL2    105     109     110     111     -0.18   
+109     H11     SLES    1       -9.638758276    -5.48216956     19.4132916      HAL2    108     0       0       0       0.09    
+110     H11     SLES    1       -8.280688436    -4.631084011    20.23163368     HAL2    108     0       0       0       0.09    
+111     C12     SLES    1       -8.632305414    -3.994744687    18.17488129     CTL3    108     112     113     114     -0.27   
+112     H12     SLES    1       -8.880977292    -4.731787764    17.37972612     HAL3    111     0       0       0       0.09    
+113     H12     SLES    1       -7.528201874    -3.862353257    18.20269446     HAL3    111     0       0       0       0.09    
+114     H12     SLES    1       -9.099515239    -3.020332746    17.91341706     HAL3    111     0       0       0       0.09    
+115     NA      SLES    1       -9.579010714    23.01557433     36.477499       NA      0       0       0       0       1       
+116     S       SLES    1       -10.74040168    24.61378882     33.40384918     SL      117     118     119     120     1.33    
+117     OS1     SLES    1       -9.850528646    23.19503066     33.45524562     OSL     116     121     0       0       -0.28   
+118     OS2     SLES    1       -11.93727028    24.37356431     34.18313813     O2L     116     0       0       0       -0.65   
+119     OS3     SLES    1       -9.927078066    25.62299232     34.04928983     O2L     116     0       0       0       -0.65   
+120     OS4     SLES    1       -11.1007842     25.05092965     32.06464553     O2L     116     0       0       0       -0.65   
+121     C2      SLES    1       -9.788520373    22.57529645     32.10158715     CC32A   117     122     123     124     -0.11   
+122     H2A     SLES    1       -10.82418843    22.41111055     31.69219847     HCA2    121     0       0       0       0.09    
+123     H2B     SLES    1       -9.23156417     23.27161059     31.41514739     HCA2    121     0       0       0       0.09    
+124     C1      SLES    1       -9.01616783     21.17507908     32.19471173     CC32A   121     125     126     127     -0.01   
+125     H1B     SLES    1       -9.515959835    20.51535337     32.94087103     HCA2    124     0       0       0       0.09    
+126     H1A     SLES    1       -7.96133097     21.3439414      32.51401459     HCA2    124     0       0       0       0.09    
+127     O1      SLES    1       -8.904214257    20.30940911     31.00475845     OC30A   124     128     0       0       -0.34   
+128     C2      SLES    1       -9.14105121     20.93570195     29.72637376     CC32A   127     129     130     131     -0.01   
+129     H2A     SLES    1       -10.18702831    21.28323248     29.83597675     HCA2    128     0       0       0       0.09    
+130     H2B     SLES    1       -8.464018069    21.81867855     29.76292292     HCA2    128     0       0       0       0.09    
+131     C1      SLES    1       -8.976652424    20.20530609     28.35641977     CC32A   128     132     133     134     -0.01   
+132     H1B     SLES    1       -9.943671745    19.74473626     28.05843492     HCA2    131     0       0       0       0.09    
+133     H1A     SLES    1       -8.680544134    20.94147038     27.58247589     HCA2    131     0       0       0       0.09    
+134     O1      SLES    1       -8.081193034    19.06467656     28.15659646     OC30A   131     135     0       0       -0.34   
+135     C1      SLES    1       -7.527073261    18.93796196     26.79611677     CTL2    134     136     137     138     -0.18   
+136     H11     SLES    1       -8.073285961    19.65233977     26.15386292     HAL2    135     0       0       0       0.09    
+137     H12     SLES    1       -6.493741625    19.3131941      26.94680014     HAL2    135     0       0       0       0.09    
+138     C2      SLES    1       -7.4858407      17.5214332      26.09757279     CTL2    135     139     140     141     -0.18   
+139     H21     SLES    1       -7.95184196     16.7686592      26.77209467     HAL2    138     0       0       0       0.09    
+140     H22     SLES    1       -6.42520535     17.22796384     25.93785293     HAL2    138     0       0       0       0.09    
+141     C3      SLES    1       -8.253963865    17.50831739     24.68751657     CTL2    138     142     143     144     -0.18   
+142     H31     SLES    1       -9.237133105    17.00327464     24.81635167     HAL2    141     0       0       0       0.09    
+143     H32     SLES    1       -8.447243246    18.55286063     24.37161811     HAL2    141     0       0       0       0.09    
+144     C4      SLES    1       -7.441325063    16.76769783     23.54587774     CTL2    141     145     146     147     -0.18   
+145     H41     SLES    1       -7.870432546    15.75467141     23.39832045     HAL2    144     0       0       0       0.09    
+146     H42     SLES    1       -6.384713958    16.64817064     23.86885766     HAL2    144     0       0       0       0.09    
+147     C5      SLES    1       -7.473283076    17.55550537     22.15911501     CTL2    144     148     149     150     -0.18   
+148     H51     SLES    1       -8.31368575     18.28415077     22.17472223     HAL2    147     0       0       0       0.09    
+149     H52     SLES    1       -6.525101783    18.12916945     22.04596146     HAL2    147     0       0       0       0.09    
+150     C6      SLES    1       -7.647307122    16.60344412     20.91626056     CTL2    147     151     152     153     -0.18   
+151     H61     SLES    1       -8.690513562    16.21547989     20.89966268     HAL2    150     0       0       0       0.09    
+152     H62     SLES    1       -7.485543135    17.19258342     19.98341227     HAL2    150     0       0       0       0.09    
+153     C7      SLES    1       -6.655644963    15.39738595     20.93400787     CTL2    150     154     155     156     -0.18   
+154     H71     SLES    1       -7.057214074    14.60742081     21.60665465     HAL2    153     0       0       0       0.09    
+155     H72     SLES    1       -5.678773485    15.73545554     21.34603525     HAL2    153     0       0       0       0.09    
+156     C8      SLES    1       -6.427461716    14.79165536     19.52667869     CTL2    153     157     158     159     -0.18   
+157     H81     SLES    1       -7.412237544    14.66230515     19.02181621     HAL2    156     0       0       0       0.09    
+158     H82     SLES    1       -5.819958285    15.50076528     18.9194537      HAL2    156     0       0       0       0.09    
+159     C9      SLES    1       -5.703309858    13.42312038     19.58177994     CTL2    156     160     161     162     -0.18   
+160     H91     SLES    1       -6.296529773    12.72358819     20.21351229     HAL2    159     0       0       0       0.09    
+161     H92     SLES    1       -4.707671832    13.55849475     20.06123594     HAL2    159     0       0       0       0.09    
+162     C10     SLES    1       -5.507894266    12.79535547     18.18137887     CTL2    159     163     164     165     -0.18   
+163     H10     SLES    1       -6.505260774    12.63822115     17.71090347     HAL2    162     0       0       0       0.09    
+164     H10     SLES    1       -4.933808846    13.50379187     17.54217918     HAL2    162     0       0       0       0.09    
+165     C11     SLES    1       -4.755110598    11.43958945     18.23771938     CTL2    162     166     167     168     -0.18   
+166     H11     SLES    1       -5.336658359    10.73247024     18.87246394     HAL2    165     0       0       0       0.09    
+167     H11     SLES    1       -3.76607852     11.59845937     18.725067       HAL2    165     0       0       0       0.09    
+168     C12     SLES    1       -4.528653681    10.79220458     16.84697623     CTL3    165     169     170     171     -0.27   
+169     H12     SLES    1       -5.008531603    9.789575467     16.80462069     HAL3    168     0       0       0       0.09    
+170     H12     SLES    1       -3.440619723    10.67304765     16.64865975     HAL3    168     0       0       0       0.09    
+171     H12     SLES    1       -4.966858038    11.42876765     16.04766928     HAL3    168     0       0       0       0.09    
+172     NA      SLES    1       25.88067805     18.0045748      30.95331697     NA      0       0       0       0       1       
+173     S       SLES    1       23.31250981     20.28219985     29.70136737     SL      174     175     176     177     1.33    
+174     OS1     SLES    1       23.56979485     18.73282802     29.11772221     OSL     173     178     0       0       -0.28   
+175     OS2     SLES    1       23.04172353     20.14536818     31.11750487     O2L     173     0       0       0       -0.65   
+176     OS3     SLES    1       24.55558812     20.99824096     29.50484233     O2L     173     0       0       0       -0.65   
+177     OS4     SLES    1       22.22283847     20.9962552      29.0554762      O2L     173     0       0       0       -0.65   
+178     C2      SLES    1       22.47841003     18.34680366     28.17954784     CC32A   174     179     180     181     -0.11   
+179     H2A     SLES    1       21.47317346     18.45119481     28.67529611     HCA2    178     0       0       0       0.09    
+180     H2B     SLES    1       22.51686917     19.03015636     27.28634959     HCA2    178     0       0       0       0.09    
+181     C1      SLES    1       22.69453403     16.83056594     27.71037522     CC32A   178     182     183     184     -0.01   
+182     H1B     SLES    1       22.7452193      16.16190935     28.6003826      HCA2    181     0       0       0       0.09    
+183     H1A     SLES    1       23.64832747     16.74209518     27.13976099     HCA2    181     0       0       0       0.09    
+184     O1      SLES    1       21.69205753     16.16983145     26.8522507      OC30A   181     185     0       0       -0.34   
+185     C2      SLES    1       20.77331513     17.03355523     26.15047045     CC32A   184     186     187     188     -0.01   
+186     H2A     SLES    1       20.26370163     17.54871362     26.98818419     HCA2    185     0       0       0       0.09    
+187     H2B     SLES    1       21.45755579     17.75452361     25.64909564     HCA2    185     0       0       0       0.09    
+188     C1      SLES    1       19.70865019     16.5238502      25.12872276     CC32A   185     189     190     191     -0.01   
+189     H1B     SLES    1       18.75406365     16.30989237     25.65695803     HCA2    188     0       0       0       0.09    
+190     H1A     SLES    1       19.52547481     17.30948913     24.36857452     HCA2    188     0       0       0       0.09    
+191     O1      SLES    1       19.85779836     15.28446242     24.36420634     OC30A   188     192     0       0       -0.34   
+192     C1      SLES    1       19.20250063     15.28404201     23.04337515     CTL2    191     193     194     195     -0.18   
+193     H11     SLES    1       18.56489329     16.18534423     22.99557175     HAL2    192     0       0       0       0.09    
+194     H12     SLES    1       20.07232161     15.4274476      22.36948703     HAL2    192     0       0       0       0.09    
+195     C2      SLES    1       18.37123118     14.02162002     22.58348456     CTL2    192     196     197     198     -0.18   
+196     H21     SLES    1       18.36880789     13.26847186     23.40297687     HAL2    195     0       0       0       0.09    
+197     H22     SLES    1       18.8676632      13.564372       21.69970769     HAL2    195     0       0       0       0.09    
+198     C3      SLES    1       16.85460997     14.38850358     22.2044063      CTL2    195     199     200     201     -0.18   
+199     H31     SLES    1       16.18640535     14.06344966     23.03273653     HAL2    198     0       0       0       0.09    
+200     H32     SLES    1       16.76287921     15.48851186     22.1054791      HAL2    198     0       0       0       0.09    
+201     C4      SLES    1       16.37075735     13.70875114     20.85679299     CTL2    198     202     203     204     -0.18   
+202     H41     SLES    1       15.73405349     12.83369568     21.10380524     HAL2    201     0       0       0       0.09    
+203     H42     SLES    1       17.25629071     13.34021133     20.29550976     HAL2    201     0       0       0       0.09    
+204     C5      SLES    1       15.54650045     14.70825463     19.92600502     CTL2    201     205     206     207     -0.18   
+205     H51     SLES    1       15.19706814     15.56920954     20.53764058     HAL2    204     0       0       0       0.09    
+206     H52     SLES    1       16.22056828     15.10370411     19.13215727     HAL2    204     0       0       0       0.09    
+207     C6      SLES    1       14.29958042     14.02659205     19.24635897     CTL2    204     208     209     210     -0.18   
+208     H61     SLES    1       13.51693511     13.85038941     20.01803919     HAL2    207     0       0       0       0.09    
+209     H62     SLES    1       13.87826548     14.72170817     18.48296791     HAL2    207     0       0       0       0.09    
+210     C7      SLES    1       14.65147443     12.66951405     18.55875804     CTL2    207     211     212     213     -0.18   
+211     H71     SLES    1       14.68001765     11.86854382     19.33037215     HAL2    210     0       0       0       0.09    
+212     H72     SLES    1       15.66408979     12.74405615     18.1033581      HAL2    210     0       0       0       0.09    
+213     C8      SLES    1       13.63218899     12.27467742     17.4611635      CTL2    210     214     215     216     -0.18   
+214     H81     SLES    1       12.59964583     12.41910016     17.85409828     HAL2    213     0       0       0       0.09    
+215     H82     SLES    1       13.76363874     12.94769742     16.58344799     HAL2    213     0       0       0       0.09    
+216     C9      SLES    1       13.79766849     10.80451803     17.00119831     CTL2    213     217     218     219     -0.18   
+217     H91     SLES    1       13.69551713     10.13399495     17.88454694     HAL2    216     0       0       0       0.09    
+218     H92     SLES    1       14.82040278     10.66811145     16.58297925     HAL2    216     0       0       0       0.09    
+219     C10     SLES    1       12.75671336     10.39337423     15.93312884     CTL2    216     220     221     222     -0.18   
+220     H10     SLES    1       11.73390465     10.50754985     16.35927966     HAL2    219     0       0       0       0.09    
+221     H10     SLES    1       12.84334477     11.07736397     15.05866587     HAL2    219     0       0       0       0.09    
+222     C11     SLES    1       12.94476867     8.929973117     15.45245081     CTL2    219     223     224     225     -0.18   
+223     H11     SLES    1       12.8504329      8.249406162     16.32940315     HAL2    222     0       0       0       0.09    
+224     H11     SLES    1       13.97480071     8.816237072     15.04375786     HAL2    222     0       0       0       0.09    
+225     C12     SLES    1       11.92592613     8.492383236     14.36846215     CTL3    222     226     227     228     -0.27   
+226     H12     SLES    1       11.33492781     7.619432331     14.72345461     HAL3    225     0       0       0       0.09    
+227     H12     SLES    1       12.45576259     8.205113605     13.43353158     HAL3    225     0       0       0       0.09    
+228     H12     SLES    1       11.22532624     9.324183617     14.13738834     HAL3    225     0       0       0       0.09    
+229     NA      SLES    1       31.78619172     -18.48930302    24.49215652     NA      0       0       0       0       1       
+230     S       SLES    1       30.19499617     -15.62057915    26.10118162     SL      231     232     233     234     1.33    
+231     OS1     SLES    1       29.84209913     -16.15331732    24.55229684     OSL     230     235     0       0       -0.28   
+232     OS2     SLES    1       29.94380819     -16.7399533     26.98514974     O2L     230     0       0       0       -0.65   
+233     OS3     SLES    1       31.6065544      -15.29797406    26.10433798     O2L     230     0       0       0       -0.65   
+234     OS4     SLES    1       29.42274998     -14.46625577    26.53200345     O2L     230     0       0       0       -0.65   
+235     C2      SLES    1       28.65238342     -15.43314781    24.0172836      CC32A   231     236     237     238     -0.11   
+236     H2A     SLES    1       27.77483536     -15.54397638    24.71355284     HCA2    235     0       0       0       0.09    
+237     H2B     SLES    1       28.90790878     -14.34123282    23.92410861     HCA2    235     0       0       0       0.09    
+238     C1      SLES    1       28.27756577     -16.02583137    22.57712831     CC32A   235     239     240     241     -0.01   
+239     H1B     SLES    1       28.11015061     -17.1250293     22.65142387     HCA2    238     0       0       0       0.09    
+240     H1A     SLES    1       29.11050927     -15.83691572    21.86042362     HCA2    238     0       0       0       0.09    
+241     O1      SLES    1       27.07207473     -15.55087356    21.87064878     OC30A   238     242     0       0       -0.34   
+242     C2      SLES    1       26.51176076     -14.29916352    22.31995059     CC32A   241     243     244     245     -0.01   
+243     H2A     SLES    1       26.25824783     -14.53078482    23.37301334     HCA2    242     0       0       0       0.09    
+244     H2B     SLES    1       27.3950831      -13.62177543    22.30431735     HCA2    242     0       0       0       0.09    
+245     C1      SLES    1       25.29829089     -13.59424687    21.6359459      CC32A   242     246     247     248     -0.01   
+246     H1B     SLES    1       24.35164118     -13.93177752    22.11131238     HCA2    245     0       0       0       0.09    
+247     H1A     SLES    1       25.39039834     -12.49753149    21.76762237     HCA2    245     0       0       0       0.09    
+248     O1      SLES    1       24.95269112     -13.77873581    20.22550723     OC30A   245     249     0       0       -0.34   
+249     C1      SLES    1       24.29645012     -12.62245078    19.58804117     CTL2    248     250     251     252     -0.18   
+250     H11     SLES    1       24.03458853     -11.91179539    20.39275938     HAL2    249     0       0       0       0.09    
+251     H12     SLES    1       25.13313631     -12.19712361    18.99615274     HAL2    249     0       0       0       0.09    
+252     C2      SLES    1       23.04254597     -12.85181483    18.65458842     CTL2    249     253     254     255     -0.18   
+253     H21     SLES    1       22.79213173     -13.93620313    18.64043317     HAL2    252     0       0       0       0.09    
+254     H22     SLES    1       23.30350348     -12.54711841    17.61745616     HAL2    252     0       0       0       0.09    
+255     C3      SLES    1       21.755322       -12.02298054    19.13887341     CTL2    252     256     257     258     -0.18   
+256     H31     SLES    1       21.04452057     -12.71859332    19.63804533     HAL2    255     0       0       0       0.09    
+257     H32     SLES    1       22.07193456     -11.26728328    19.88512905     HAL2    255     0       0       0       0.09    
+258     C4      SLES    1       21.00703604     -11.28943616    17.94966395     CTL2    255     259     260     261     -0.18   
+259     H41     SLES    1       20.10196778     -11.87276513    17.68002033     HAL2    258     0       0       0       0.09    
+260     H42     SLES    1       21.67369526     -11.26159818    17.06094559     HAL2    258     0       0       0       0.09    
+261     C5      SLES    1       20.57631801     -9.799057336    18.32118225     CTL2    258     262     263     264     -0.18   
+262     H51     SLES    1       20.59092739     -9.681909853    19.42730493     HAL2    261     0       0       0       0.09    
+263     H52     SLES    1       21.31974431     -9.089046537    17.89206223     HAL2    261     0       0       0       0.09    
+264     C6      SLES    1       19.1424435      -9.423581323    17.78787762     CTL2    261     265     266     267     -0.18   
+265     H61     SLES    1       18.3781576      -9.962272306    18.3918234      HAL2    264     0       0       0       0.09    
+266     H62     SLES    1       18.97986066     -8.329089992    17.92613165     HAL2    264     0       0       0       0.09    
+267     C7      SLES    1       18.94456746     -9.780333267    16.28060916     CTL2    264     268     269     270     -0.18   
+268     H71     SLES    1       18.70357895     -10.86289748    16.19265671     HAL2    267     0       0       0       0.09    
+269     H72     SLES    1       19.8963565      -9.594811366    15.73470189     HAL2    267     0       0       0       0.09    
+270     C8      SLES    1       17.81286322     -8.95735301     15.61615331     CTL2    267     271     272     273     -0.18   
+271     H81     SLES    1       16.92101502     -8.959067672    16.28398927     HAL2    270     0       0       0       0.09    
+272     H82     SLES    1       18.15151769     -7.902964829    15.49699711     HAL2    270     0       0       0       0.09    
+273     C9      SLES    1       17.40831118     -9.518944002    14.23005329     CTL2    270     274     275     276     -0.18   
+274     H91     SLES    1       17.09799499     -10.58228633    14.34558629     HAL2    273     0       0       0       0.09    
+275     H92     SLES    1       18.29309511     -9.490848754    13.55487375     HAL2    273     0       0       0       0.09    
+276     C10     SLES    1       16.25152655     -8.724038945    13.57938098     CTL2    273     277     278     279     -0.18   
+277     H10     SLES    1       15.35876541     -8.771586573    14.2438319      HAL2    276     0       0       0       0.09    
+278     H10     SLES    1       16.55270709     -7.656243986    13.48379513     HAL2    276     0       0       0       0.09    
+279     C11     SLES    1       15.86969368     -9.270279927    12.1780304      CTL2    276     280     281     282     -0.18   
+280     H11     SLES    1       15.56270693     -10.33633843    12.27998355     HAL2    279     0       0       0       0.09    
+281     H11     SLES    1       16.76995275     -9.237455318    11.52275339     HAL2    279     0       0       0       0.09    
+282     C12     SLES    1       14.72313345     -8.483558665    11.49171726     CTL3    279     283     284     285     -0.27   
+283     H12     SLES    1       13.8651698      -9.158535051    11.27806523     HAL3    282     0       0       0       0.09    
+284     H12     SLES    1       15.07592697     -8.044299046    10.53258567     HAL3    282     0       0       0       0.09    
+285     H12     SLES    1       14.37057218     -7.659960068    12.15013437     HAL3    282     0       0       0       0.09    
+286     NA      SLES    1       0.2195840455    -39.49182625    19.80983301     NA      0       0       0       0       1       
+287     S       SLES    1       -1.539231606    -36.91899094    21.71706339     SL      288     289     290     291     1.33    
+288     OS1     SLES    1       -0.7318697835   -36.6425857     20.27513504     OSL     287     292     0       0       -0.28   
+289     OS2     SLES    1       -2.534614217    -37.93377035    21.43970126     O2L     287     0       0       0       -0.65   
+290     OS3     SLES    1       -0.5507676197   -37.43805613    22.63906714     O2L     287     0       0       0       -0.65   
+291     OS4     SLES    1       -2.176676741    -35.74235987    22.28595451     O2L     287     0       0       0       -0.65   
+292     C2      SLES    1       -1.01377516     -35.26520023    19.78153056     CC32A   288     293     294     295     -0.11   
+293     H2A     SLES    1       -2.122654372    -35.09713662    19.68506323     HCA2    292     0       0       0       0.09    
+294     H2B     SLES    1       -0.5966256696   -34.52796892    20.52229329     HCA2    292     0       0       0       0.09    
+295     C1      SLES    1       -0.3101074205   -35.0582417     18.35751187     CC32A   292     296     297     298     -0.01   
+296     H1B     SLES    1       -0.6561535393   -35.84300214    17.64604374     HCA2    295     0       0       0       0.09    
+297     H1A     SLES    1       0.7968735842    -35.1349456     18.46641168     HCA2    295     0       0       0       0.09    
+298     O1      SLES    1       -0.517770208    -33.80728599    17.60259937     OC30A   295     299     0       0       -0.34   
+299     C2      SLES    1       -1.011890697    -32.67642664    18.35066618     CC32A   298     300     301     302     -0.01   
+300     H2A     SLES    1       -1.986208787    -33.05612145    18.71589829     HCA2    299     0       0       0       0.09    
+301     H2B     SLES    1       -0.3023419451   -32.62701812    19.20708709     HCA2    299     0       0       0       0.09    
+302     C1      SLES    1       -1.20344743     -31.25010052    17.74553906     CC32A   299     303     304     305     -0.01   
+303     H1B     SLES    1       -2.234422126    -31.14922891    17.34185354     HCA2    302     0       0       0       0.09    
+304     H1A     SLES    1       -1.058021893    -30.49241765    18.54138777     HCA2    302     0       0       0       0.09    
+305     O1      SLES    1       -0.4349496758   -30.75218413    16.60347817     OC30A   302     306     0       0       -0.34   
+306     C1      SLES    1       -0.2160712057   -29.29415704    16.58736825     CTL2    305     307     308     309     -0.18   
+307     H11     SLES    1       -0.8599924344   -28.85919785    17.37308444     HAL2    306     0       0       0       0.09    
+308     H12     SLES    1       0.8412417711    -29.22972656    16.91784804     HAL2    306     0       0       0       0.09    
+309     C2      SLES    1       -0.4061565575   -28.48991283    15.24078875     CTL2    306     310     311     312     -0.18   
+310     H21     SLES    1       -0.7404144002   -29.18963029    14.4423698      HAL2    309     0       0       0       0.09    
+311     H22     SLES    1       0.5735015937    -28.06274223    14.93357998     HAL2    309     0       0       0       0.09    
+312     C3      SLES    1       -1.47819534     -27.30251092    15.37954511     CTL2    309     313     314     315     -0.18   
+313     H31     SLES    1       -2.428697042    -27.61517616    14.89264123     HAL2    312     0       0       0       0.09    
+314     H32     SLES    1       -1.687786756    -27.12864848    16.45381818     HAL2    312     0       0       0       0.09    
+315     C4      SLES    1       -0.9876432568   -25.94491911    14.7249143      CTL2    312     316     317     318     -0.18   
+316     H41     SLES    1       -1.488172041    -25.81799248    13.74232106     HAL2    315     0       0       0       0.09    
+317     H42     SLES    1       0.1078189272    -26.000763      14.54638176     HAL2    315     0       0       0       0.09    
+318     C5      SLES    1       -1.299728007    -24.67460984    15.63798077     CTL2    315     319     320     321     -0.18   
+319     H51     SLES    1       -2.077291293    -24.94690498    16.38543984     HAL2    318     0       0       0       0.09    
+320     H52     SLES    1       -0.3762640875   -24.3910294     16.1927226      HAL2    318     0       0       0       0.09    
+321     C6      SLES    1       -1.801732804    -23.43208992    14.81001483     CTL2    318     322     323     324     -0.18   
+322     H61     SLES    1       -2.838370882    -23.6276589     14.45476046     HAL2    321     0       0       0       0.09    
+323     H62     SLES    1       -1.830667962    -22.53965153    15.47797824     HAL2    321     0       0       0       0.09    
+324     C7      SLES    1       -0.8928061062   -23.11699251    13.58003476     CTL2    321     325     326     327     -0.18   
+325     H71     SLES    1       -1.166693588    -23.79673072    12.74295772     HAL2    324     0       0       0       0.09    
+326     H72     SLES    1       0.1680343406    -23.31583626    13.85098532     HAL2    324     0       0       0       0.09    
+327     C8      SLES    1       -1.024893236    -21.6499233     13.10064609     CTL2    324     328     329     330     -0.18   
+328     H81     SLES    1       -2.104607563    -21.38037303    13.04623415     HAL2    327     0       0       0       0.09    
+329     H82     SLES    1       -0.5397418721   -20.97867293    13.84540818     HAL2    327     0       0       0       0.09    
+330     C9      SLES    1       -0.3752829776   -21.42004006    11.71302933     CTL2    327     331     332     333     -0.18   
+331     H91     SLES    1       -0.840438083    -22.11248807    10.97513543     HAL2    330     0       0       0       0.09    
+332     H92     SLES    1       0.7094285155    -21.66294042    11.77547726     HAL2    330     0       0       0       0.09    
+333     C10     SLES    1       -0.5386962242   -19.96551029    11.21199195     CTL2    330     334     335     336     -0.18   
+334     H10     SLES    1       -1.624081563    -19.72990225    11.12710516     HAL2    333     0       0       0       0.09    
+335     H10     SLES    1       -0.09342277457  -19.27104429    11.95997656     HAL2    333     0       0       0       0.09    
+336     C11     SLES    1       0.1396497663    -19.73119522    9.836164144     CTL2    333     337     338     339     -0.18   
+337     H11     SLES    1       -0.3138382172   -20.42320016    9.090111977     HAL2    336     0       0       0       0.09    
+338     H11     SLES    1       1.220907389     -19.98524086    9.921455251     HAL2    336     0       0       0       0.09    
+339     C12     SLES    1       0.007671199383  -18.27712913    9.313832914     CTL3    336     340     341     342     -0.27   
+340     H12     SLES    1       -0.5174527082   -18.26484964    8.333304465     HAL3    339     0       0       0       0.09    
+341     H12     SLES    1       1.013581006     -17.82067361    9.182914966     HAL3    339     0       0       0       0.09    
+342     H12     SLES    1       -0.5712679965   -17.65829744    10.03355782     HAL3    339     0       0       0       0.09    
+343     NA      SLES    1       -34.88732974    -21.00972927    17.13322915     NA      0       0       0       0       1       
+344     S       SLES    1       -35.50246185    -17.46867492    16.47521068     SL      345     346     347     348     1.33    
+345     OS1     SLES    1       -34.02835224    -18.23180033    16.24710812     OSL     344     349     0       0       -0.28   
+346     OS2     SLES    1       -36.4616057     -18.17989153    15.65563302     O2L     344     0       0       0       -0.65   
+347     OS3     SLES    1       -35.83078479    -17.63702987    17.87536828     O2L     344     0       0       0       -0.65   
+348     OS4     SLES    1       -35.50905595    -16.05567372    16.13196412     O2L     344     0       0       0       -0.65   
+349     C2      SLES    1       -33.07980565    -17.32271537    15.54416382     CC32A   345     350     351     352     -0.11   
+350     H2A     SLES    1       -33.5227478     -16.95875679    14.5754013      HCA2    349     0       0       0       0.09    
+351     H2B     SLES    1       -32.87638829    -16.43670065    16.20737753     HCA2    349     0       0       0       0.09    
+352     C1      SLES    1       -31.71300212    -18.10553257    15.25286553     CC32A   349     353     354     355     -0.01   
+353     H1B     SLES    1       -31.92343767    -19.03185793    14.67026621     HCA2    352     0       0       0       0.09    
+354     H1A     SLES    1       -31.22554162    -18.3890227     16.21472062     HCA2    352     0       0       0       0.09    
+355     O1      SLES    1       -30.63887602    -17.45800893    14.47512961     OC30A   352     356     0       0       -0.34   
+356     C2      SLES    1       -30.70360182    -16.02116573    14.35725651     CC32A   355     357     358     359     -0.01   
+357     H2A     SLES    1       -31.67306367    -15.88087631    13.84022559     HCA2    356     0       0       0       0.09    
+358     H2B     SLES    1       -30.81232874    -15.69835761    15.41712951     HCA2    356     0       0       0       0.09    
+359     C1      SLES    1       -29.60993981    -15.15608072    13.65525198     CC32A   356     360     361     362     -0.01   
+360     H1B     SLES    1       -29.86296304    -15.03194148    12.57979179     HCA2    359     0       0       0       0.09    
+361     H1A     SLES    1       -29.57499964    -14.1549238     14.12966856     HCA2    359     0       0       0       0.09    
+362     O1      SLES    1       -28.21047337    -15.56951871    13.53960033     OC30A   359     363     0       0       -0.34   
+363     C1      SLES    1       -27.23483894    -14.46456401    13.5046305      CTL2    362     364     365     366     -0.18   
+364     H11     SLES    1       -27.807949      -13.52739577    13.3844868      HAL2    363     0       0       0       0.09    
+365     H12     SLES    1       -26.82696308    -14.50242489    14.53588349     HAL2    363     0       0       0       0.09    
+366     C2      SLES    1       -26.05098804    -14.49974727    12.45893613     CTL2    363     367     368     369     -0.18   
+367     H21     SLES    1       -26.15272795    -15.40789747    11.82354818     HAL2    366     0       0       0       0.09    
+368     H22     SLES    1       -25.08633673    -14.57193634    13.00740549     HAL2    366     0       0       0       0.09    
+369     C3      SLES    1       -26.02456661    -13.20048997    11.51570968     CTL2    366     370     371     372     -0.18   
+370     H31     SLES    1       -26.42386268    -13.47340065    10.51352665     HAL2    369     0       0       0       0.09    
+371     H32     SLES    1       -26.69022923    -12.42682719    11.94763387     HAL2    369     0       0       0       0.09    
+372     C4      SLES    1       -24.57208918    -12.59037633    11.34161475     CTL2    369     373     374     375     -0.18   
+373     H41     SLES    1       -24.17114441    -12.89306074    10.35178933     HAL2    372     0       0       0       0.09    
+374     H42     SLES    1       -23.90389158    -13.00968407    12.12438087     HAL2    372     0       0       0       0.09    
+375     C5      SLES    1       -24.55773397    -10.99865019    11.44637509     CTL2    372     376     377     378     -0.18   
+376     H51     SLES    1       -25.59092335    -10.61541876    11.29439564     HAL2    375     0       0       0       0.09    
+377     H52     SLES    1       -24.2312216     -10.70550977    12.47028931     HAL2    375     0       0       0       0.09    
+378     C6      SLES    1       -23.6031578     -10.3227192     10.3912477      CTL2    375     379     380     381     -0.18   
+379     H61     SLES    1       -24.0610195     -10.40866579    9.380284181     HAL2    378     0       0       0       0.09    
+380     H62     SLES    1       -23.50633292    -9.238430022    10.63290978     HAL2    378     0       0       0       0.09    
+381     C7      SLES    1       -22.18058624    -10.96594792    10.36240174     CTL2    378     382     383     384     -0.18   
+382     H71     SLES    1       -22.2145695     -11.89430444    9.750228833     HAL2    381     0       0       0       0.09    
+383     H72     SLES    1       -21.88763295    -11.24802456    11.39823311     HAL2    381     0       0       0       0.09    
+384     C8      SLES    1       -21.10758231    -10.01527012    9.775522829     CTL2    381     385     386     387     -0.18   
+385     H81     SLES    1       -21.50134955    -9.554581448    8.840582006     HAL2    384     0       0       0       0.09    
+386     H82     SLES    1       -20.90819891    -9.197257598    10.50471503     HAL2    384     0       0       0       0.09    
+387     C9      SLES    1       -19.77881148    -10.74629804    9.458842673     CTL2    384     388     389     390     -0.18   
+388     H91     SLES    1       -19.98388725    -11.58266804    8.752606126     HAL2    387     0       0       0       0.09    
+389     H92     SLES    1       -19.37174013    -11.18253729    10.39878288     HAL2    387     0       0       0       0.09    
+390     C10     SLES    1       -18.7168591     -9.809436605    8.835988762     CTL2    387     391     392     393     -0.18   
+391     H10     SLES    1       -19.11488468    -9.391011021    7.883479489     HAL2    390     0       0       0       0.09    
+392     H10     SLES    1       -18.52749359    -8.960945692    9.531859676     HAL2    390     0       0       0       0.09    
+393     C11     SLES    1       -17.3771522     -10.53782545    8.548596841     CTL2    390     394     395     396     -0.18   
+394     H11     SLES    1       -17.57070227    -11.38121324    7.84691926      HAL2    393     0       0       0       0.09    
+395     H11     SLES    1       -16.99232107    -10.96977028    9.500573982     HAL2    393     0       0       0       0.09    
+396     C12     SLES    1       -16.28552746    -9.62082957     7.938653889     CTL3    393     397     398     399     -0.27   
+397     H12     SLES    1       -15.96577491    -10.00809309    6.946118139     HAL3    396     0       0       0       0.09    
+398     H12     SLES    1       -15.39689758    -9.580842534    8.606548843     HAL3    396     0       0       0       0.09    
+399     H12     SLES    1       -16.67649269    -8.588394353    7.806931044     HAL3    396     0       0       0       0.09    
+400     NA      SLES    1       -36.20461328    20.85074516     14.37200211     NA      0       0       0       0       1       
+401     S       SLES    1       -35.05131491    22.02283489     11.10909693     SL      402     403     404     405     1.33    
+402     OS1     SLES    1       -34.25864225    20.87471154     12.03692944     OSL     401     406     0       0       -0.28   
+403     OS2     SLES    1       -36.38648139    21.51105878     10.87907688     O2L     401     0       0       0       -0.65   
+404     OS3     SLES    1       -35.11624364    23.22088264     11.91968097     O2L     401     0       0       0       -0.65   
+405     OS4     SLES    1       -34.40883688    22.31925205     9.838745427     O2L     401     0       0       0       -0.65   
+406     C2      SLES    1       -33.15198546    20.25408044     11.25562633     CC32A   402     407     408     409     -0.11   
+407     H2A     SLES    1       -33.53990989    19.82426321     10.2902579      HCA2    406     0       0       0       0.09    
+408     H2B     SLES    1       -32.39105273    21.04909849     11.02072036     HCA2    406     0       0       0       0.09    
+409     C1      SLES    1       -32.47216732    19.09553161     12.12822088     CC32A   406     410     411     412     -0.01   
+410     H1B     SLES    1       -33.24253051    18.35187405     12.4369242      HCA2    409     0       0       0       0.09    
+411     H1A     SLES    1       -32.00754394    19.53225371     13.04285116     HCA2    409     0       0       0       0.09    
+412     O1      SLES    1       -31.40982375    18.25387787     11.54430992     OC30A   409     413     0       0       -0.34   
+413     C2      SLES    1       -30.75623877    18.76596778     10.36397416     CC32A   412     414     415     416     -0.01   
+414     H2A     SLES    1       -31.60228596    18.84271521     9.653219383     HCA2    413     0       0       0       0.09    
+415     H2B     SLES    1       -30.4592649     19.79124494     10.68015553     HCA2    413     0       0       0       0.09    
+416     C1      SLES    1       -29.55075916    18.06351312     9.663506191     CC32A   413     417     418     419     -0.01   
+417     H1B     SLES    1       -29.92496057    17.36714091     8.881786949     HCA2    416     0       0       0       0.09    
+418     H1A     SLES    1       -28.91142287    18.82927028     9.180316618     HCA2    416     0       0       0       0.09    
+419     O1      SLES    1       -28.61843489    17.17913749     10.36455098     OC30A   416     420     0       0       -0.34   
+420     C1      SLES    1       -27.24871755    17.15887552     9.819139049     CTL2    419     421     422     423     -0.18   
+421     H11     SLES    1       -27.2743923     17.69572372     8.853577666     HAL2    420     0       0       0       0.09    
+422     H12     SLES    1       -26.71066927    17.78533976     10.56030402     HAL2    420     0       0       0       0.09    
+423     C2      SLES    1       -26.49924719    15.77970874     9.639109318     CTL2    420     424     425     426     -0.18   
+424     H21     SLES    1       -27.18078732    14.95256241     9.939338664     HAL2    423     0       0       0       0.09    
+425     H22     SLES    1       -25.61588194    15.75759849     10.31420858     HAL2    423     0       0       0       0.09    
+426     C3      SLES    1       -26.0135165     15.53621244     8.128076883     CTL2    423     427     428     429     -0.18   
+427     H31     SLES    1       -26.69669542    14.80427022     7.642468427     HAL2    426     0       0       0       0.09    
+428     H32     SLES    1       -26.08351595    16.48991066     7.567916973     HAL2    426     0       0       0       0.09    
+429     C4      SLES    1       -24.52754641    14.99270137     8.03465873      CTL2    426     430     431     432     -0.18   
+430     H41     SLES    1       -24.5557529     13.90080692     7.836921978     HAL2    429     0       0       0       0.09    
+431     H42     SLES    1       -24.01908729    15.15091535     9.010090664     HAL2    429     0       0       0       0.09    
+432     C5      SLES    1       -23.68217613    15.70956711     6.887390015     CTL2    429     433     434     435     -0.18   
+433     H51     SLES    1       -24.38069819    16.20414333     6.176822873     HAL2    432     0       0       0       0.09    
+434     H52     SLES    1       -23.04482561    16.49955183     7.346356722     HAL2    432     0       0       0       0.09    
+435     C6      SLES    1       -22.7634768     14.71112556     6.087078718     CTL2    432     436     437     438     -0.18   
+436     H61     SLES    1       -23.40205861    14.07348107     5.435393072     HAL2    435     0       0       0       0.09    
+437     H62     SLES    1       -22.07914333    15.29661673     5.429548172     HAL2    435     0       0       0       0.09    
+438     C7      SLES    1       -21.91073375    13.79345196     7.019274817     CTL2    435     439     440     441     -0.18   
+439     H71     SLES    1       -22.54116475    12.9464373      7.369816234     HAL2    438     0       0       0       0.09    
+440     H72     SLES    1       -21.59207066    14.37683935     7.911714441     HAL2    438     0       0       0       0.09    
+441     C8      SLES    1       -20.65462133    13.22662472     6.311856256     CTL2    438     442     443     444     -0.18   
+442     H81     SLES    1       -20.94509896    12.84071082     5.307817291     HAL2    441     0       0       0       0.09    
+443     H82     SLES    1       -19.91782593    14.0488464      6.164535022     HAL2    441     0       0       0       0.09    
+444     C9      SLES    1       -19.98547468    12.08561065     7.118484866     CTL2    441     445     446     447     -0.18   
+445     H91     SLES    1       -20.73154308    11.27690229     7.290861316     HAL2    444     0       0       0       0.09    
+446     H92     SLES    1       -19.67038404    12.47939406     8.111033037     HAL2    444     0       0       0       0.09    
+447     C10     SLES    1       -18.75319741    11.48942634     6.397751769     CTL2    444     448     449     450     -0.18   
+448     H10     SLES    1       -19.07246837    11.07439603     5.414596571     HAL2    447     0       0       0       0.09    
+449     H10     SLES    1       -18.01623813    12.30174735     6.205247042     HAL2    447     0       0       0       0.09    
+450     C11     SLES    1       -18.067417      10.36798644     7.222395179     CTL2    447     451     452     453     -0.18   
+451     H11     SLES    1       -18.80648822    9.554947102     7.406397355     HAL2    450     0       0       0       0.09    
+452     H11     SLES    1       -17.76615574    10.78305985     8.211277136     HAL2    450     0       0       0       0.09    
+453     C12     SLES    1       -16.81779543    9.760867796     6.5336214       CTL3    450     454     455     456     -0.27   
+454     H12     SLES    1       -16.95741367    8.669131571     6.372498138     HAL3    453     0       0       0       0.09    
+455     H12     SLES    1       -15.91552513    9.913260754     7.166100953     HAL3    453     0       0       0       0.09    
+456     H12     SLES    1       -16.64540591    10.24528797     5.547849546     HAL3    453     0       0       0       0.09    
+457     NA      SLES    1       0.8223996677    43.140265       9.50385372      NA      0       0       0       0       1       
+458     S       SLES    1       -0.8836461998   42.37599167     6.364469149     SL      459     460     461     462     1.33    
+459     OS1     SLES    1       -0.1180556452   41.23826109     7.32718954      OSL     458     463     0       0       -0.28   
+460     OS2     SLES    1       -1.885589642    43.00808661     7.197571101     O2L     458     0       0       0       -0.65   
+461     OS3     SLES    1       0.1312347554    43.34117351     5.997016682     O2L     458     0       0       0       -0.65   
+462     OS4     SLES    1       -1.505689791    41.83233636     5.167834384     O2L     458     0       0       0       -0.65   
+463     C2      SLES    1       -0.4152384538   39.86300727     6.836612253     CC32A   459     464     465     466     -0.11   
+464     H2A     SLES    1       -1.526577986    39.69250056     6.78169106      HCA2    463     0       0       0       0.09    
+465     H2B     SLES    1       0.0222037582    39.74908332     5.80611782      HCA2    463     0       0       0       0.09    
+466     C1      SLES    1       0.2472771644    38.79242976     7.826938558     CC32A   463     467     468     469     -0.01   
+467     H1B     SLES    1       -0.1182093638   38.96038128     8.866166949     HCA2    466     0       0       0       0.09    
+468     H1A     SLES    1       1.356988433     38.89984773     7.814614479     HCA2    466     0       0       0       0.09    
+469     O1      SLES    1       0.01696251462   37.34943527     7.620470717     OC30A   466     470     0       0       -0.34   
+470     C2      SLES    1       -0.4566546392   36.95146742     6.316664647     CC32A   469     471     472     473     -0.01   
+471     H2A     SLES    1       -1.41978675     37.49456945     6.251280393     HCA2    470     0       0       0       0.09    
+472     H2B     SLES    1       0.2770173947    37.43908088     5.635991552     HCA2    470     0       0       0       0.09    
+473     C1      SLES    1       -0.6667568207   35.46628997     5.883785899     CC32A   470     474     475     476     -0.01   
+474     H1B     SLES    1       -1.708934663    35.15305954     6.111377538     HCA2    473     0       0       0       0.09    
+475     H1A     SLES    1       -0.4993735664   35.37625625     4.791776798     HCA2    473     0       0       0       0.09    
+476     O1      SLES    1       0.06834150633   34.34607464     6.473328662     OC30A   473     477     0       0       -0.34   
+477     C1      SLES    1       0.2852995232    33.19948448     5.57206813      CTL2    476     478     479     480     -0.18   
+478     H11     SLES    1       -0.3363275778   33.36848543     4.67418596      HAL2    477     0       0       0       0.09    
+479     H12     SLES    1       1.351558693     33.33774711     5.297743985     HAL2    477     0       0       0       0.09    
+480     C2      SLES    1       0.05607708056   31.73053094     6.106717622     CTL2    477     481     482     483     -0.18   
+481     H21     SLES    1       -0.3001892778   31.77746375     7.160129812     HAL2    480     0       0       0       0.09    
+482     H22     SLES    1       1.026159584     31.1869938      6.097264197     HAL2    480     0       0       0       0.09    
+483     C3      SLES    1       -1.01267752     30.91580049     5.227842388     CTL2    480     484     485     486     -0.18   
+484     H31     SLES    1       -1.976403114    30.86982805     5.782286195     HAL2    483     0       0       0       0.09    
+485     H32     SLES    1       -1.191665443    31.46114375     4.279800515     HAL2    483     0       0       0       0.09    
+486     C4      SLES    1       -0.5422986368   29.44006264     4.891420214     CTL2    483     487     488     489     -0.18   
+487     H41     SLES    1       -1.070805366    28.73214077     5.563473922     HAL2    486     0       0       0       0.09    
+488     H42     SLES    1       0.5476697937    29.35050588     5.088849214     HAL2    486     0       0       0       0.09    
+489     C5      SLES    1       -0.8293731006   29.03428241     3.375602429     CTL2    486     490     491     492     -0.18   
+490     H51     SLES    1       -1.585015288    29.73097097     2.950074179     HAL2    489     0       0       0       0.09    
+491     H52     SLES    1       0.109290561     29.14606526     2.786232344     HAL2    489     0       0       0       0.09    
+492     C6      SLES    1       -1.355988044    27.55734981     3.224807975     CTL2    489     493     494     495     -0.18   
+493     H61     SLES    1       -2.402165015    27.50494626     3.601423187     HAL2    492     0       0       0       0.09    
+494     H62     SLES    1       -1.366673412    27.28539858     2.143425998     HAL2    492     0       0       0       0.09    
+495     C7      SLES    1       -0.4828572013   26.52112744     4.000804649     CTL2    492     496     497     498     -0.18   
+496     H71     SLES    1       -0.7799007188   26.52707139     5.072945582     HAL2    495     0       0       0       0.09    
+497     H72     SLES    1       0.5854753897    26.82630658     3.938622141     HAL2    495     0       0       0       0.09    
+498     C8      SLES    1       -0.6299612673   25.08236904     3.445928774     CTL2    495     499     500     501     -0.18   
+499     H81     SLES    1       -1.711042143    24.85898004     3.295056202     HAL2    498     0       0       0       0.09    
+500     H82     SLES    1       -0.1243686877   25.02093311     2.455362644     HAL2    498     0       0       0       0.09    
+501     C9      SLES    1       -0.02046296665  24.01792104     4.392386558     CTL2    498     502     503     504     -0.18   
+502     H91     SLES    1       -0.5058513652   24.0997701      5.391405955     HAL2    501     0       0       0       0.09    
+503     H92     SLES    1       1.065817485     24.22557944     4.520340144     HAL2    501     0       0       0       0.09    
+504     C10     SLES    1       -0.1994868565   22.57585591     3.861540246     CTL2    501     505     506     507     -0.18   
+505     H10     SLES    1       -1.287074879    22.35974431     3.755585925     HAL2    504     0       0       0       0.09    
+506     H10     SLES    1       0.2663143       22.49916574     2.852986651     HAL2    504     0       0       0       0.09    
+507     C11     SLES    1       0.4390679687    21.51485128     4.796674406     CTL2    504     508     509     510     -0.18   
+508     H11     SLES    1       -0.03489149044  21.59100073     5.802000087     HAL2    507     0       0       0       0.09    
+509     H11     SLES    1       1.522558844     21.74561396     4.913840605     HAL2    507     0       0       0       0.09    
+510     C12     SLES    1       0.2908582024    20.05914949     4.283329903     CTL3    507     511     512     513     -0.27   
+511     H12     SLES    1       -0.2620668333   19.44202671     5.025472287     HAL3    510     0       0       0       0.09    
+512     H12     SLES    1       1.292188995     19.6033838      4.119134991     HAL3    510     0       0       0       0.09    
+513     H12     SLES    1       -0.2678710157   20.04257961     3.322250149     HAL3    510     0       0       0       0.09    
+514     NA      SLES    1       38.13593441     22.16414535     2.546214641     NA      0       0       0       0       1       
+515     S       SLES    1       35.20670523     24.33486234     2.305287424     SL      516     517     518     519     1.33    
+516     OS1     SLES    1       35.15314577     22.66157556     2.237220808     OSL     515     520     0       0       -0.28   
+517     OS2     SLES    1       35.82713162     24.67246012     3.569641952     O2L     515     0       0       0       -0.65   
+518     OS3     SLES    1       36.05743124     24.7554481      1.211690823     O2L     515     0       0       0       -0.65   
+519     OS4     SLES    1       33.90974015     24.98405317     2.201042883     O2L     515     0       0       0       -0.65   
+520     C2      SLES    1       33.74098322     22.18812067     2.281313441     CC32A   516     521     522     523     -0.11   
+521     H2A     SLES    1       33.2149326      22.59210459     3.190836492     HCA2    520     0       0       0       0.09    
+522     H2B     SLES    1       33.2113797      22.55784048     1.359857793     HCA2    520     0       0       0       0.09    
+523     C1      SLES    1       33.71968667     20.58673539     2.311660967     CC32A   520     524     525     526     -0.01   
+524     H1B     SLES    1       34.31863123     20.21594321     3.175120484     HCA2    523     0       0       0       0.09    
+525     H1A     SLES    1       34.159377       20.18336949     1.369791569     HCA2    523     0       0       0       0.09    
+526     O1      SLES    1       32.44080224     19.86477814     2.457054358     OC30A   523     527     0       0       -0.34   
+527     C2      SLES    1       31.2411641      20.61135715     2.163643376     CC32A   526     528     529     530     -0.01   
+528     H2A     SLES    1       31.29462608     21.42679309     2.911349488     HCA2    527     0       0       0       0.09    
+529     H2B     SLES    1       31.46125797     21.032749       1.156992992     HCA2    527     0       0       0       0.09    
+530     C1      SLES    1       29.80799272     19.99228933     2.170981888     CC32A   527     531     532     533     -0.01   
+531     H1B     SLES    1       29.35868044     20.09844332     3.182364961     HCA2    530     0       0       0       0.09    
+532     H1A     SLES    1       29.17218469     20.53279919     1.441458517     HCA2    530     0       0       0       0.09    
+533     O1      SLES    1       29.5445441      18.57352627     1.924976187     OC30A   530     534     0       0       -0.34   
+534     C1      SLES    1       28.23946524     18.28019294     1.304706044     CTL2    533     535     536     537     -0.18   
+535     H11     SLES    1       27.64905547     19.21396022     1.330569434     HAL2    534     0       0       0       0.09    
+536     H12     SLES    1       28.53847452     18.07728808     0.2555625934    HAL2    534     0       0       0       0.09    
+537     C2      SLES    1       27.36444014     17.08437199     1.852940345     CTL2    534     538     539     540     -0.18   
+538     H21     SLES    1       27.88351906     16.62125296     2.721780661     HAL2    537     0       0       0       0.09    
+539     H22     SLES    1       27.27022669     16.31171216     1.058772438     HAL2    537     0       0       0       0.09    
+540     C3      SLES    1       25.89769611     17.55349864     2.307941347     CTL2    537     541     542     543     -0.18   
+541     H31     SLES    1       25.86178699     17.60012929     3.419167939     HAL2    540     0       0       0       0.09    
+542     H32     SLES    1       25.70762225     18.57356477     1.918638938     HAL2    540     0       0       0       0.09    
+543     C4      SLES    1       24.75108162     16.58592886     1.796744435     CTL2    540     544     545     546     -0.18   
+544     H41     SLES    1       24.42806067     15.93591123     2.636544097     HAL2    543     0       0       0       0.09    
+545     H42     SLES    1       25.15586697     15.93243567     0.9941702738    HAL2    543     0       0       0       0.09    
+546     C5      SLES    1       23.48607173     17.37695123     1.232114909     CTL2    543     547     548     549     -0.18   
+547     H51     SLES    1       23.51788458     18.4250966      1.603360899     HAL2    546     0       0       0       0.09    
+548     H52     SLES    1       23.543268       17.40598432     0.1199873812    HAL2    546     0       0       0       0.09    
+549     C6      SLES    1       22.11573347     16.7269852      1.657684403     CTL2    546     550     551     552     -0.18   
+550     H61     SLES    1       21.94629625     16.91466077     2.741723292     HAL2    549     0       0       0       0.09    
+551     H62     SLES    1       21.2904735      17.21858693     1.091352041     HAL2    549     0       0       0       0.09    
+552     C7      SLES    1       22.06738915     15.18875623     1.393488321     CTL2    549     553     554     555     -0.18   
+553     H71     SLES    1       22.58586584     14.66144587     2.224681485     HAL2    552     0       0       0       0.09    
+554     H72     SLES    1       22.61368543     14.96411136     0.4503920611    HAL2    552     0       0       0       0.09    
+555     C8      SLES    1       20.62026403     14.64799255     1.27966353      CTL2    552     556     557     558     -0.18   
+556     H81     SLES    1       20.00965836     15.06314333     2.114056469     HAL2    555     0       0       0       0.09    
+557     H82     SLES    1       20.17539427     14.99807208     0.3204165786    HAL2    555     0       0       0       0.09    
+558     C9      SLES    1       20.56105359     13.10065792     1.330356012     CTL2    555     559     560     561     -0.18   
+559     H91     SLES    1       21.03276109     12.75003063     2.276344098     HAL2    558     0       0       0       0.09    
+560     H92     SLES    1       21.14846319     12.68701635     0.4798561808    HAL2    558     0       0       0       0.09    
+561     C10     SLES    1       19.11463144     12.55677691     1.256493924     CTL2    558     562     563     564     -0.18   
+562     H10     SLES    1       18.53299098     12.95188113     2.120418275     HAL2    561     0       0       0       0.09    
+563     H10     SLES    1       18.63490196     12.92516809     0.3215179743    HAL2    561     0       0       0       0.09    
+564     C11     SLES    1       19.06112891     11.00606888     1.276520419     CTL2    561     565     566     567     -0.18   
+565     H11     SLES    1       19.53591896     10.64285015     2.216606903     HAL2    564     0       0       0       0.09    
+566     H11     SLES    1       19.65883496     10.61547525     0.4214672615    HAL2    564     0       0       0       0.09    
+567     C12     SLES    1       17.62460381     10.42907016     1.186940579     CTL3    564     568     569     570     -0.27   
+568     H12     SLES    1       17.40181401     9.80621238      2.081230707     HAL3    567     0       0       0       0.09    
+569     H12     SLES    1       17.51837207     9.795851544     0.2785933466    HAL3    567     0       0       0       0.09    
+570     H12     SLES    1       16.87932041     11.25240499     1.134029302     HAL3    567     0       0       0       0.09    
+571     NA      SLES    1       39.70823173     -18.83566514    -4.533882838    NA      0       0       0       0       1       
+572     S       SLES    1       39.49964718     -16.55093036    -1.690131578    SL      573     574     575     576     1.33    
+573     OS1     SLES    1       38.26046433     -16.81263813    -2.787093394    OSL     572     577     0       0       -0.28   
+574     OS2     SLES    1       39.8176841      -17.84262208    -1.117524774    O2L     572     0       0       0       -0.65   
+575     OS3     SLES    1       40.62421069     -16.06404914    -2.461418967    O2L     572     0       0       0       -0.65   
+576     OS4     SLES    1       39.17876619     -15.60583251    -0.6326536723   O2L     572     0       0       0       -0.65   
+577     C2      SLES    1       37.00860382     -16.15423169    -2.318421868    CC32A   573     578     579     580     -0.11   
+578     H2A     SLES    1       36.73904785     -16.50490673    -1.283274043    HCA2    577     0       0       0       0.09    
+579     H2B     SLES    1       37.17765361     -15.04199538    -2.293811038    HCA2    577     0       0       0       0.09    
+580     C1      SLES    1       35.81735468     -16.49805186    -3.332582853    CC32A   577     581     582     583     -0.01   
+581     H1B     SLES    1       35.70621149     -17.60288787    -3.42622225     HCA2    580     0       0       0       0.09    
+582     H1A     SLES    1       36.04087664     -16.07289585    -4.338778613    HCA2    580     0       0       0       0.09    
+583     O1      SLES    1       34.44259502     -16.04701962    -3.04187217     OC30A   580     584     0       0       -0.34   
+584     C2      SLES    1       34.30266722     -14.98466685    -2.075213655    CC32A   583     585     586     587     -0.01   
+585     H2A     SLES    1       34.74207533     -15.44535825    -1.168823941    HCA2    584     0       0       0       0.09    
+586     H2B     SLES    1       35.00614094     -14.21375738    -2.46274523     HCA2    584     0       0       0       0.09    
+587     C1      SLES    1       32.94045757     -14.31515007    -1.709958714    CC32A   584     588     589     590     -0.01   
+588     H1B     SLES    1       32.47599708     -14.852157      -0.8544203393   HCA2    587     0       0       0       0.09    
+589     H1A     SLES    1       33.11816717     -13.26190571    -1.413812259    HCA2    587     0       0       0       0.09    
+590     O1      SLES    1       31.79953473     -14.26383873    -2.625641426    OC30A   587     591     0       0       -0.34   
+591     C1      SLES    1       30.91617074     -13.09553001    -2.456133026    CTL2    590     592     593     594     -0.18   
+592     H11     SLES    1       31.21776512     -12.59198976    -1.519830717    HAL2    591     0       0       0       0.09    
+593     H12     SLES    1       31.22432056     -12.46400291    -3.314908962    HAL2    591     0       0       0       0.09    
+594     C2      SLES    1       29.34856207     -13.29198202    -2.471205563    CTL2    591     595     596     597     -0.18   
+595     H21     SLES    1       29.11799097     -14.37546282    -2.579427417    HAL2    594     0       0       0       0.09    
+596     H22     SLES    1       28.92641073     -12.76233835    -3.353162417    HAL2    594     0       0       0       0.09    
+597     C3      SLES    1       28.64625111     -12.73734461    -1.137946237    CTL2    594     598     599     600     -0.18   
+598     H31     SLES    1       28.37481902     -13.59850112    -0.4875444366   HAL2    597     0       0       0       0.09    
+599     H32     SLES    1       29.37018193     -12.10753234    -0.5834374299   HAL2    597     0       0       0       0.09    
+600     C4      SLES    1       27.3429099      -11.8848743     -1.432623087    CTL2    597     601     602     603     -0.18   
+601     H41     SLES    1       26.44963595     -12.51161898    -1.229198224    HAL2    600     0       0       0       0.09    
+602     H42     SLES    1       27.32612051     -11.60359745    -2.507625994    HAL2    600     0       0       0       0.09    
+603     C5      SLES    1       27.26304738     -10.55921892    -0.5488625469   CTL2    600     604     605     606     -0.18   
+604     H51     SLES    1       27.95455566     -10.65777828    0.3169011109    HAL2    603     0       0       0       0.09    
+605     H52     SLES    1       27.60347865     -9.693615315    -1.161870632    HAL2    603     0       0       0       0.09    
+606     C6      SLES    1       25.81165341     -10.2666472     -0.0110433192   CTL2    603     607     608     609     -0.18   
+607     H61     SLES    1       25.56559149     -11.00195025    0.7876145346    HAL2    606     0       0       0       0.09    
+608     H62     SLES    1       25.79207219     -9.24814699     0.4425341516    HAL2    606     0       0       0       0.09    
+609     C7      SLES    1       24.72435826     -10.34607749    -1.128972298    CTL2    606     610     611     612     -0.18   
+610     H71     SLES    1       24.45608422     -11.41232184    -1.298996987    HAL2    609     0       0       0       0.09    
+611     H72     SLES    1       25.14631622     -9.942718986    -2.076383983    HAL2    609     0       0       0       0.09    
+612     C8      SLES    1       23.44134979     -9.555387005    -0.770851687    CTL2    609     613     614     615     -0.18   
+613     H81     SLES    1       23.14549726     -9.796107536    0.2760131294    HAL2    612     0       0       0       0.09    
+614     H82     SLES    1       23.65935114     -8.464422884    -0.8246307273   HAL2    612     0       0       0       0.09    
+615     C9      SLES    1       22.26039393     -9.883075583    -1.718629888    CTL2    612     616     617     618     -0.18   
+616     H91     SLES    1       22.06236991     -10.97856952    -1.686685435    HAL2    615     0       0       0       0.09    
+617     H92     SLES    1       22.546751       -9.61612363     -2.760856175    HAL2    615     0       0       0       0.09    
+618     C10     SLES    1       20.96538472     -9.125465014    -1.341301703    CTL2    615     619     620     621     -0.18   
+619     H10     SLES    1       20.66572289     -9.410251353    -0.3069527386   HAL2    618     0       0       0       0.09    
+620     H10     SLES    1       21.16850314     -8.030626102    -1.351456409    HAL2    618     0       0       0       0.09    
+621     C11     SLES    1       19.79338348     -9.432465126    -2.310901112    CTL2    618     622     623     624     -0.18   
+622     H11     SLES    1       19.58961436     -10.52756162    -2.291983988    HAL2    621     0       0       0       0.09    
+623     H11     SLES    1       20.10426247     -9.162865226    -3.346083199    HAL2    621     0       0       0       0.09    
+624     C12     SLES    1       18.48444712     -8.674655719    -1.968896818    CTL3    621     625     626     627     -0.27   
+625     H12     SLES    1       17.66065649     -9.39566355     -1.771770828    HAL3    624     0       0       0       0.09    
+626     H12     SLES    1       18.18561527     -8.017869817    -2.815464888    HAL3    624     0       0       0       0.09    
+627     H12     SLES    1       18.62727475     -8.043980588    -1.064476372    HAL3    624     0       0       0       0.09    
+628     NA      SLES    1       7.974302371     -42.3662798     -9.674237916    NA      0       0       0       0       1       
+629     S       SLES    1       6.633158766     -41.87093433    -6.311737595    SL      630     631     632     633     1.33    
+630     OS1     SLES    1       7.006353249     -40.63036016    -7.374324972    OSL     629     634     0       0       -0.28   
+631     OS2     SLES    1       5.665129893     -42.70993911    -6.98737404     O2L     629     0       0       0       -0.65   
+632     OS3     SLES    1       7.86266658      -42.60700237    -6.104144182    O2L     629     0       0       0       -0.65   
+633     OS4     SLES    1       6.099128839     -41.42925996    -5.033391052    O2L     629     0       0       0       -0.65   
+634     C2      SLES    1       6.517338654     -39.32826673    -6.839793211    CC32A   630     635     636     637     -0.11   
+635     H2A     SLES    1       5.414846822     -39.37887235    -6.618173581    HCA2    634     0       0       0       0.09    
+636     H2B     SLES    1       7.070699536     -39.10318723    -5.886176893    HCA2    634     0       0       0       0.09    
+637     C1      SLES    1       6.799952307     -38.17455707    -7.914452639    CC32A   634     638     639     640     -0.01   
+638     H1B     SLES    1       6.325760466     -38.43862501    -8.887691554    HCA2    637     0       0       0       0.09    
+639     H1A     SLES    1       7.898250271     -38.06067194    -8.069117957    HCA2    637     0       0       0       0.09    
+640     O1      SLES    1       6.320278661     -36.80038212    -7.670601675    OC30A   637     641     0       0       -0.34   
+641     C2      SLES    1       5.974858013     -36.46938793    -6.309084394    CC32A   640     642     643     644     -0.01   
+642     H2A     SLES    1       5.159448208     -37.18983501    -6.101909982    HCA2    641     0       0       0       0.09    
+643     H2B     SLES    1       6.883195275     -36.7846291     -5.747921473    HCA2    641     0       0       0       0.09    
+644     C1      SLES    1       5.539819995     -35.04391768    -5.844266697    CC32A   641     645     646     647     -0.01   
+645     H1B     SLES    1       4.434211431     -34.94846329    -5.911824629    HCA2    644     0       0       0       0.09    
+646     H1A     SLES    1       5.84538134      -34.89388346    -4.789406943    HCA2    644     0       0       0       0.09    
+647     O1      SLES    1       5.942081207     -33.816682      -6.533390137    OC30A   644     648     0       0       -0.34   
+648     C1      SLES    1       6.057326083     -32.62646604    -5.670769191    CTL2    647     649     650     651     -0.18   
+649     H11     SLES    1       5.62133005      -32.8909966     -4.690409559    HAL2    648     0       0       0       0.09    
+650     H12     SLES    1       7.15836383      -32.5444694     -5.559993123    HAL2    648     0       0       0       0.09    
+651     C2      SLES    1       5.464072396     -31.24617662    -6.159715714    CTL2    648     652     653     654     -0.18   
+652     H21     SLES    1       4.972645171     -31.39020089    -7.1479272      HAL2    651     0       0       0       0.09    
+653     H22     SLES    1       6.297184005     -30.5219593     -6.293940782    HAL2    651     0       0       0       0.09    
+654     C3      SLES    1       4.396400154     -30.63531413    -5.127549655    CTL2    651     655     656     657     -0.18   
+655     H31     SLES    1       3.371679213     -30.79492271    -5.530985543    HAL2    654     0       0       0       0.09    
+656     H32     SLES    1       4.471512574     -31.18005439    -4.165346184    HAL2    654     0       0       0       0.09    
+657     C4      SLES    1       4.608255136     -29.08744979    -4.860207498    CTL2    654     658     659     660     -0.18   
+658     H41     SLES    1       3.856135772     -28.51561923    -5.442835329    HAL2    657     0       0       0       0.09    
+659     H42     SLES    1       5.617260107     -28.78995133    -5.218583612    HAL2    657     0       0       0       0.09    
+660     C5      SLES    1       4.473324072     -28.70642378    -3.317033597    CTL2    657     661     662     663     -0.18   
+661     H51     SLES    1       3.942684646     -29.52697498    -2.785468085    HAL2    660     0       0       0       0.09    
+662     H52     SLES    1       5.492014599     -28.61533124    -2.875543246    HAL2    660     0       0       0       0.09    
+663     C6      SLES    1       3.69161414      -27.35888638    -3.083656842    CTL2    660     664     665     666     -0.18   
+664     H61     SLES    1       2.612001442     -27.52376271    -3.298886079    HAL2    663     0       0       0       0.09    
+665     H62     SLES    1       3.786902502     -27.06596595    -2.011940287    HAL2    663     0       0       0       0.09    
+666     C7      SLES    1       4.216769628     -26.19166134    -3.978130165    CTL2    663     667     668     669     -0.18   
+667     H71     SLES    1       3.771798672     -26.28433144    -4.993595312    HAL2    666     0       0       0       0.09    
+668     H72     SLES    1       5.321682397     -26.27842911    -4.078003214    HAL2    666     0       0       0       0.09    
+669     C8      SLES    1       3.870019901     -24.79604252    -3.402313095    CTL2    666     670     671     672     -0.18   
+670     H81     SLES    1       2.800497461     -24.78632615    -3.090177899    HAL2    669     0       0       0       0.09    
+671     H82     SLES    1       4.493949025     -24.61001556    -2.498584206    HAL2    669     0       0       0       0.09    
+672     C9      SLES    1       4.108968669     -23.65763797    -4.425669645    CTL2    669     673     674     675     -0.18   
+673     H91     SLES    1       3.507425628     -23.85990868    -5.340860035    HAL2    672     0       0       0       0.09    
+674     H92     SLES    1       5.183784935     -23.65030857    -4.71586893     HAL2    672     0       0       0       0.09    
+675     C10     SLES    1       3.727087081     -22.26570657    -3.868810023    CTL2    672     676     677     678     -0.18   
+676     H10     SLES    1       2.646072884     -22.26558966    -3.600134494    HAL2    675     0       0       0       0.09    
+677     H10     SLES    1       4.312088164     -22.07210276    -2.941273636    HAL2    675     0       0       0       0.09    
+678     C11     SLES    1       3.996544004     -21.12464815    -4.885342184    CTL2    675     679     680     681     -0.18   
+679     H11     SLES    1       3.40400825      -21.31924573    -5.808461459    HAL2    678     0       0       0       0.09    
+680     H11     SLES    1       5.074847013     -21.14022682    -5.164540564    HAL2    678     0       0       0       0.09    
+681     C12     SLES    1       3.639217868     -19.71373774    -4.350359695    CTL3    678     682     683     684     -0.27   
+682     H12     SLES    1       2.87115004      -19.23755436    -4.998945188    HAL3    681     0       0       0       0.09    
+683     H12     SLES    1       4.542920527     -19.06529515    -4.336597251    HAL3    681     0       0       0       0.09    
+684     H12     SLES    1       3.236580262     -19.78233758    -3.316288027    HAL3    681     0       0       0       0.09    
+685     NA      SLES    1       -29.95190746    -29.92671455    -12.62366972    NA      0       0       0       0       1       
+686     S       SLES    1       -31.41786918    -26.72457168    -11.65018165    SL      687     688     689     690     1.33    
+687     OS1     SLES    1       -29.78479423    -27.08659947    -11.5532672     OSL     686     691     0       0       -0.28   
+688     OS2     SLES    1       -31.79571533    -26.91008934    -13.0359338     O2L     686     0       0       0       -0.65   
+689     OS3     SLES    1       -32.09621066    -27.69819927    -10.82043302    O2L     686     0       0       0       -0.65   
+690     OS4     SLES    1       -31.76368817    -25.37983823    -11.21828436    O2L     686     0       0       0       -0.65   
+691     C2      SLES    1       -29.00325958    -25.8616812     -11.22298614    CC32A   687     692     693     694     -0.11   
+692     H2A     SLES    1       -29.21241688    -25.04425956    -11.96813011    HCA2    691     0       0       0       0.09    
+693     H2B     SLES    1       -29.30873125    -25.50833606    -10.19922474    HCA2    691     0       0       0       0.09    
+694     C1      SLES    1       -27.44031176    -26.2123249     -11.23022855    CC32A   691     695     696     697     -0.01   
+695     H1B     SLES    1       -27.15356123    -26.64556712    -12.21605768    HCA2    694     0       0       0       0.09    
+696     H1A     SLES    1       -27.21458945    -26.956643      -10.43136084    HCA2    694     0       0       0       0.09    
+697     O1      SLES    1       -26.44015156    -25.14580766    -11.02991021    OC30A   694     698     0       0       -0.34   
+698     C2      SLES    1       -26.91601242    -23.91689229    -10.44175603    CC32A   697     699     700     701     -0.01   
+699     H2A     SLES    1       -27.66712899    -23.58690428    -11.18592684    HCA2    698     0       0       0       0.09    
+700     H2B     SLES    1       -27.44677301    -24.27650324    -9.531629357    HCA2    698     0       0       0       0.09    
+701     C1      SLES    1       -25.99087448    -22.71586576    -10.06901741    CC32A   698     702     703     704     -0.01   
+702     H1B     SLES    1       -25.9206908     -22.01527855    -10.92942297    HCA2    701     0       0       0       0.09    
+703     H1A     SLES    1       -26.42468115    -22.17433075    -9.204633981    HCA2    701     0       0       0       0.09    
+704     O1      SLES    1       -24.57046274    -22.86537601    -9.748253084    OC30A   701     705     0       0       -0.34   
+705     C1      SLES    1       -24.03540236    -21.86510097    -8.806355779    CTL2    704     706     707     708     -0.18   
+706     H11     SLES    1       -24.80775111    -21.08380031    -8.687105398    HAL2    705     0       0       0       0.09    
+707     H12     SLES    1       -23.98038277    -22.4569143     -7.869334579    HAL2    705     0       0       0       0.09    
+708     C2      SLES    1       -22.63716835    -21.1885831     -9.095289624    CTL2    705     709     710     711     -0.18   
+709     H21     SLES    1       -22.2423201     -21.56730819    -10.06455111    HAL2    708     0       0       0       0.09    
+710     H22     SLES    1       -21.92173719    -21.48186671    -8.296086876    HAL2    708     0       0       0       0.09    
+711     C3      SLES    1       -22.72992139    -19.58670649    -9.157192486    CTL2    708     712     713     714     -0.18   
+712     H31     SLES    1       -22.68798952    -19.2632202     -10.22109415    HAL2    711     0       0       0       0.09    
+713     H32     SLES    1       -23.70594467    -19.26499135    -8.742346416    HAL2    711     0       0       0       0.09    
+714     C4      SLES    1       -21.56769563    -18.86708552    -8.354936102    CTL2    711     715     716     717     -0.18   
+715     H41     SLES    1       -20.80347037    -18.50670809    -9.074808859    HAL2    714     0       0       0       0.09    
+716     H42     SLES    1       -21.08114714    -19.60277287    -7.678870659    HAL2    714     0       0       0       0.09    
+717     C5      SLES    1       -22.0913193     -17.63434169    -7.488371729    CTL2    714     718     719     720     -0.18   
+718     H51     SLES    1       -23.09047991    -17.32350265    -7.865865485    HAL2    717     0       0       0       0.09    
+719     H52     SLES    1       -22.211633      -17.96016574    -6.429926986    HAL2    717     0       0       0       0.09    
+720     C6      SLES    1       -21.12053669    -16.39468158    -7.535447192    CTL2    717     721     722     723     -0.18   
+721     H61     SLES    1       -21.18748449    -15.91934918    -8.539762137    HAL2    720     0       0       0       0.09    
+722     H62     SLES    1       -21.45248823    -15.64590996    -6.77873861     HAL2    720     0       0       0       0.09    
+723     C7      SLES    1       -19.63383527    -16.7789053     -7.251940376    CTL2    720     724     725     726     -0.18   
+724     H71     SLES    1       -19.17916112    -17.18167125    -8.184038748    HAL2    723     0       0       0       0.09    
+725     H72     SLES    1       -19.60588809    -17.58139491    -6.481508756    HAL2    723     0       0       0       0.09    
+726     C8      SLES    1       -18.79026537    -15.57667894    -6.759401893    CTL2    723     727     728     729     -0.18   
+727     H81     SLES    1       -18.99656161    -14.69608951    -7.410097801    HAL2    726     0       0       0       0.09    
+728     H82     SLES    1       -19.09844781    -15.31699821    -5.721033469    HAL2    726     0       0       0       0.09    
+729     C9      SLES    1       -17.26983939    -15.87385987    -6.776963179    CTL2    726     730     731     732     -0.18   
+730     H91     SLES    1       -16.96811943    -16.16219042    -7.80951898     HAL2    729     0       0       0       0.09    
+731     H92     SLES    1       -17.06092737    -16.73635774    -6.104689023    HAL2    729     0       0       0       0.09    
+732     C10     SLES    1       -16.42055275    -14.66300472    -6.323155723    CTL2    729     733     734     735     -0.18   
+733     H10     SLES    1       -16.61179744    -13.80693359    -7.009702109    HAL2    732     0       0       0       0.09    
+734     H10     SLES    1       -16.73694017    -14.36018508    -5.299323843    HAL2    732     0       0       0       0.09    
+735     C11     SLES    1       -14.90031994    -14.97403371    -6.312564616    CTL2    732     736     737     738     -0.18   
+736     H11     SLES    1       -14.58748078    -15.26971262    -7.34009645     HAL2    735     0       0       0       0.09    
+737     H11     SLES    1       -14.716448      -15.84189581    -5.638815192    HAL2    735     0       0       0       0.09    
+738     C12     SLES    1       -14.02220518    -13.78423495    -5.845820776    CTL3    735     739     740     741     -0.27   
+739     H12     SLES    1       -13.30308519    -13.4978663     -6.644695849    HAL3    738     0       0       0       0.09    
+740     H12     SLES    1       -13.44768478    -14.06194302    -4.934694972    HAL3    738     0       0       0       0.09    
+741     H12     SLES    1       -14.65794771    -12.90339012    -5.609027584    HAL3    738     0       0       0       0.09    
+742     NA      SLES    1       -40.05145408    10.8110234      -15.20147493    NA      0       0       0       0       1       
+743     S       SLES    1       -37.32059934    12.3569976      -17.07306192    SL      744     745     746     747     1.33    
+744     OS1     SLES    1       -37.11367336    11.40096547     -15.71270369    OSL     743     748     0       0       -0.28   
+745     OS2     SLES    1       -38.03128462    11.54470097     -18.03877106    O2L     743     0       0       0       -0.65   
+746     OS3     SLES    1       -38.14989335    13.47005129     -16.66079554    O2L     743     0       0       0       -0.65   
+747     OS4     SLES    1       -36.08358083    12.85109254     -17.65623385    O2L     743     0       0       0       -0.65   
+748     C2      SLES    1       -35.66868241    11.10022478     -15.50809927    CC32A   744     749     750     751     -0.11   
+749     H2A     SLES    1       -35.22717767    10.62733858     -16.42930318    HCA2    748     0       0       0       0.09    
+750     H2B     SLES    1       -35.1289984     12.06539975     -15.2996968     HCA2    748     0       0       0       0.09    
+751     C1      SLES    1       -35.50522636    10.10876462     -14.26066262    CC32A   748     752     753     754     -0.01   
+752     H1B     SLES    1       -36.11088749    9.188141751     -14.42622804    HCA2    751     0       0       0       0.09    
+753     H1A     SLES    1       -35.859266      10.60904523     -13.32925248    HCA2    751     0       0       0       0.09    
+754     O1      SLES    1       -34.17556057    9.575237835     -13.90676298    OC30A   751     755     0       0       -0.34   
+755     C2      SLES    1       -33.03463782    10.27747278     -14.44319866    CC32A   754     756     757     758     -0.01   
+756     H2A     SLES    1       -33.19842882    10.17371605     -15.53373313    HCA2    755     0       0       0       0.09    
+757     H2B     SLES    1       -33.24106001    11.33088113     -14.14810865    HCA2    755     0       0       0       0.09    
+758     C1      SLES    1       -31.55383648    9.918335456     -14.10330637    CC32A   755     759     760     761     -0.01   
+759     H1B     SLES    1       -31.16701533    9.183231955     -14.84225031    HCA2    758     0       0       0       0.09    
+760     H1A     SLES    1       -30.93344447    10.83533455     -14.15653712    HCA2    758     0       0       0       0.09    
+761     O1      SLES    1       -31.15208794    9.260894147     -12.85864511    OC30A   758     762     0       0       -0.34   
+762     C1      SLES    1       -29.79656163    9.596723066     -12.38559366    CTL2    761     763     764     765     -0.18   
+763     H11     SLES    1       -29.29441587    10.14887391     -13.20054952    HAL2    762     0       0       0       0.09    
+764     H12     SLES    1       -30.02329997    10.30562826     -11.56259788    HAL2    762     0       0       0       0.09    
+765     C2      SLES    1       -28.84621409    8.450089528     -11.85806298    CTL2    762     766     767     768     -0.18   
+766     H21     SLES    1       -29.3644115     7.470551066     -11.96189696    HAL2    765     0       0       0       0.09    
+767     H22     SLES    1       -28.64340476    8.61729829      -10.7775577     HAL2    765     0       0       0       0.09    
+768     C3      SLES    1       -27.45211589    8.392303128     -12.65279231    CTL2    765     769     770     771     -0.18   
+769     H31     SLES    1       -27.47615719    7.535701323     -13.36268229    HAL2    768     0       0       0       0.09    
+770     H32     SLES    1       -27.33517207    9.321553935     -13.24527558    HAL2    768     0       0       0       0.09    
+771     C4      SLES    1       -26.19912921    8.231551195     -11.6954932     CTL2    768     772     773     774     -0.18   
+772     H41     SLES    1       -25.86145217    7.174420835     -11.71954594    HAL2    771     0       0       0       0.09    
+773     H42     SLES    1       -26.50295579    8.470230842     -10.65349933    HAL2    771     0       0       0       0.09    
+774     C5      SLES    1       -24.98360769    9.177662526     -12.11040726    CTL2    771     775     776     777     -0.18   
+775     H51     SLES    1       -25.12793237    9.514747504     -13.16063984    HAL2    774     0       0       0       0.09    
+776     H52     SLES    1       -24.98748966    10.08039134     -11.45771469    HAL2    774     0       0       0       0.09    
+777     C6      SLES    1       -23.58344837    8.465747297     -11.99156805    CTL2    774     778     779     780     -0.18   
+778     H61     SLES    1       -23.48597359    7.717962389     -12.81034018    HAL2    777     0       0       0       0.09    
+779     H62     SLES    1       -22.7783775     9.225927971     -12.12364708    HAL2    777     0       0       0       0.09    
+780     C7      SLES    1       -23.38402831    7.747497783     -10.61947681    CTL2    777     781     782     783     -0.18   
+781     H71     SLES    1       -23.89398011    6.759175179     -10.64987342    HAL2    780     0       0       0       0.09    
+782     H72     SLES    1       -23.86009551    8.355198429     -9.817981053    HAL2    780     0       0       0       0.09    
+783     C8      SLES    1       -21.89031866    7.53240461      -10.27002157    CTL2    780     784     785     786     -0.18   
+784     H81     SLES    1       -21.36195201    7.127345682     -11.1634179     HAL2    783     0       0       0       0.09    
+785     H82     SLES    1       -21.43126618    8.514592661     -10.01468464    HAL2    783     0       0       0       0.09    
+786     C9      SLES    1       -21.69502022    6.557943769     -9.081491112    CTL2    783     787     788     789     -0.18   
+787     H91     SLES    1       -22.18005604    5.585599071     -9.325677432    HAL2    786     0       0       0       0.09    
+788     H92     SLES    1       -22.19964363    6.977082767     -8.181948416    HAL2    786     0       0       0       0.09    
+789     C10     SLES    1       -20.20372847    6.309119178     -8.753566663    CTL2    786     790     791     792     -0.18   
+790     H10     SLES    1       -19.70385054    5.868000826     -9.645931442    HAL2    789     0       0       0       0.09    
+791     H10     SLES    1       -19.71285892    7.283540218     -8.530893862    HAL2    789     0       0       0       0.09    
+792     C11     SLES    1       -20.01227119    5.356968484     -7.543313733    CTL2    789     793     794     795     -0.18   
+793     H11     SLES    1       -20.4989475     4.381672826     -7.773662565    HAL2    792     0       0       0       0.09    
+794     H11     SLES    1       -20.52897831    5.793511936     -6.658228777    HAL2    792     0       0       0       0.09    
+795     C12     SLES    1       -18.52706436    5.100512172     -7.178694422    CTL3    792     796     797     798     -0.27   
+796     H12     SLES    1       -18.29425147    4.014928543     -7.246872775    HAL3    795     0       0       0       0.09    
+797     H12     SLES    1       -18.31911076    5.443113345     -6.141040613    HAL3    795     0       0       0       0.09    
+798     H12     SLES    1       -17.85700974    5.650939681     -7.874527419    HAL3    795     0       0       0       0.09    
+799     NA      SLES    1       -7.21406805     38.94479867     -19.57911949    NA      0       0       0       0       1       
+800     S       SLES    1       -7.754465662    36.08521828     -21.78846603    SL      801     802     803     804     1.33    
+801     OS1     SLES    1       -7.200341868    35.97156998     -20.21130998    OSL     800     805     0       0       -0.28   
+802     OS2     SLES    1       -9.032733141    36.7630174      -21.72432451    O2L     800     0       0       0       -0.65   
+803     OS3     SLES    1       -6.795300872    36.90910777     -22.49400814    O2L     800     0       0       0       -0.65   
+804     OS4     SLES    1       -7.90442023     34.80843343     -22.46800129    O2L     800     0       0       0       -0.65   
+805     C2      SLES    1       -7.167350179    34.54651312     -19.77722329    CC32A   801     806     807     808     -0.11   
+806     H2A     SLES    1       -8.178281436    34.06852205     -19.90647868    HCA2    805     0       0       0       0.09    
+807     H2B     SLES    1       -6.420155632    33.99641068     -20.41388705    HCA2    805     0       0       0       0.09    
+808     C1      SLES    1       -6.726852759    34.4711858      -18.23901096    CC32A   805     809     810     811     -0.01   
+809     H1B     SLES    1       -7.415215144    35.08836984     -17.61689774    HCA2    808     0       0       0       0.09    
+810     H1A     SLES    1       -5.689132325    34.86175731     -18.12179408    HCA2    808     0       0       0       0.09    
+811     O1      SLES    1       -6.711540934    33.17440361     -17.53471813    OC30A   808     812     0       0       -0.34   
+812     C2      SLES    1       -6.70507822     31.99121582     -18.36093044    CC32A   811     813     814     815     -0.01   
+813     H2A     SLES    1       -7.65611665     32.10022171     -18.9181575     HCA2    812     0       0       0       0.09    
+814     H2B     SLES    1       -5.857745097    32.18850256     -19.05552523    HCA2    812     0       0       0       0.09    
+815     C1      SLES    1       -6.595169047    30.53880725     -17.79905115    CC32A   812     816     817     818     -0.01   
+816     H1B     SLES    1       -7.612385438    30.13094399     -17.61206377    HCA2    815     0       0       0       0.09    
+817     H1A     SLES    1       -6.086217534    29.89558316     -18.54459674    HCA2    815     0       0       0       0.09    
+818     O1      SLES    1       -5.955431696    30.21775773     -16.52215024    OC30A   815     819     0       0       -0.34   
+819     C1      SLES    1       -5.336166994    28.88140495     -16.4537193     CTL2    818     820     821     822     -0.18   
+820     H11     SLES    1       -5.661929603    28.32487004     -17.35111642    HAL2    819     0       0       0       0.09    
+821     H12     SLES    1       -4.261285785    29.13443321     -16.56274221    HAL2    819     0       0       0       0.09    
+822     C2      SLES    1       -5.54797969     27.98646698     -15.1690252     CTL2    819     823     824     825     -0.18   
+823     H21     SLES    1       -6.217976134    28.52090389     -14.45889309    HAL2    822     0       0       0       0.09    
+824     H22     SLES    1       -4.566992536    27.83652542     -14.66726452    HAL2    822     0       0       0       0.09    
+825     C3      SLES    1       -6.186699217    26.55449605     -15.51534931    CTL2    822     826     827     828     -0.18   
+826     H31     SLES    1       -7.263025911    26.56113382     -15.23292195    HAL2    825     0       0       0       0.09    
+827     H32     SLES    1       -6.123270804    26.38548274     -16.60879829    HAL2    825     0       0       0       0.09    
+828     C4      SLES    1       -5.466326426    25.35718981     -14.76717876    CTL2    825     829     830     831     -0.18   
+829     H41     SLES    1       -6.091851298    25.04308939     -13.90567514    HAL2    828     0       0       0       0.09    
+830     H42     SLES    1       -4.489707276    25.70940899     -14.37071125    HAL2    828     0       0       0       0.09    
+831     C5      SLES    1       -5.216922439    24.10026346     -15.71728755    CTL2    828     832     833     834     -0.18   
+832     H51     SLES    1       -5.877860257    24.18181137     -16.60832936    HAL2    831     0       0       0       0.09    
+833     H52     SLES    1       -4.160998563    24.11745955     -16.07178866    HAL2    831     0       0       0       0.09    
+834     C6      SLES    1       -5.49441642     22.72493499     -15.0011445     CTL2    831     835     836     837     -0.18   
+835     H61     SLES    1       -6.592270097    22.60207351     -14.86441935    HAL2    834     0       0       0       0.09    
+836     H62     SLES    1       -5.135497626    21.8968204      -15.65602017    HAL2    834     0       0       0       0.09    
+837     C7      SLES    1       -4.792467483    22.6139307      -13.61073778    CTL2    834     838     839     840     -0.18   
+838     H71     SLES    1       -5.407688199    23.14416901     -12.85040419    HAL2    837     0       0       0       0.09    
+839     H72     SLES    1       -3.801247367    23.11708517     -13.66225245    HAL2    837     0       0       0       0.09    
+840     C8      SLES    1       -4.590507139    21.14582508     -13.15970512    CTL2    837     841     842     843     -0.18   
+841     H81     SLES    1       -5.536816346    20.58100632     -13.32365539    HAL2    840     0       0       0       0.09    
+842     H82     SLES    1       -3.797619785    20.6782812      -13.78688281    HAL2    840     0       0       0       0.09    
+843     C9      SLES    1       -4.187031705    21.03524308     -11.66796143    CTL2    840     844     845     846     -0.18   
+844     H91     SLES    1       -4.965882348    21.52908377     -11.04357856    HAL2    843     0       0       0       0.09    
+845     H92     SLES    1       -3.226838158    21.57635451     -11.51071601    HAL2    843     0       0       0       0.09    
+846     C10     SLES    1       -4.022280173    19.56920281     -11.2021481     CTL2    843     847     848     849     -0.18   
+847     H10     SLES    1       -4.989584319    19.03370853     -11.33759855    HAL2    846     0       0       0       0.09    
+848     H10     SLES    1       -3.259525959    19.06836765     -11.84042908    HAL2    846     0       0       0       0.09    
+849     C11     SLES    1       -3.588275141    19.46307668     -9.716101042    CTL2    846     850     851     852     -0.18   
+850     H11     SLES    1       -4.35765225     19.95934498     -9.081362774    HAL2    849     0       0       0       0.09    
+851     H11     SLES    1       -2.63003825     20.015098       -9.581987912    HAL2    849     0       0       0       0.09    
+852     C12     SLES    1       -3.398338792    18.00520139     -9.223069337    CTL3    849     853     854     855     -0.27   
+853     H12     SLES    1       -4.079327781    17.79414577     -8.369224231    HAL3    852     0       0       0       0.09    
+854     H12     SLES    1       -2.349841287    17.84385922     -8.88845407     HAL3    852     0       0       0       0.09    
+855     H12     SLES    1       -3.623463977    17.2872859      -10.041631      HAL3    852     0       0       0       0.09    
+856     NA      SLES    1       29.56524381     20.02990099     -26.01502385    NA      0       0       0       0       1       
+857     S       SLES    1       26.45723042     21.91201549     -25.62987522    SL      858     859     860     861     1.33    
+858     OS1     SLES    1       26.73295012     20.39522501     -24.97358597    OSL     857     862     0       0       -0.28   
+859     OS2     SLES    1       27.49342617     22.77793048     -25.10644125    O2L     857     0       0       0       -0.65   
+860     OS3     SLES    1       26.61462002     21.7659891      -27.06182684    O2L     857     0       0       0       -0.65   
+861     OS4     SLES    1       25.14797274     22.46930806     -25.33036995    O2L     857     0       0       0       -0.65   
+862     C2      SLES    1       25.62720561     20.02550835     -24.04571451    CC32A   858     863     864     865     -0.11   
+863     H2A     SLES    1       25.49484939     20.8127551      -23.25205915    HCA2    862     0       0       0       0.09    
+864     H2B     SLES    1       24.67499302     19.94323932     -24.63966409    HCA2    862     0       0       0       0.09    
+865     C1      SLES    1       25.96005017     18.61700552     -23.35931549    CC32A   862     866     867     868     -0.01   
+866     H1B     SLES    1       26.94656028     18.67023168     -22.84380743    HCA2    865     0       0       0       0.09    
+867     H1A     SLES    1       26.00277909     17.81736407     -24.13513595    HCA2    865     0       0       0       0.09    
+868     O1      SLES    1       25.06794693     18.07001195     -22.31871146    OC30A   865     869     0       0       -0.34   
+869     C2      SLES    1       23.7374797      18.62502096     -22.25219948    CC32A   868     870     871     872     -0.01   
+870     H2A     SLES    1       23.94842077     19.69107227     -22.03796395    HCA2    869     0       0       0       0.09    
+871     H2B     SLES    1       23.38658968     18.53329227     -23.3047295     HCA2    869     0       0       0       0.09    
+872     C1      SLES    1       22.62766793     18.10953608     -21.28272944    CC32A   869     873     874     875     -0.01   
+873     H1B     SLES    1       22.67054281     18.67716461     -20.32773964    HCA2    872     0       0       0       0.09    
+874     H1A     SLES    1       21.63365802     18.26929529     -21.74644098    HCA2    872     0       0       0       0.09    
+875     O1      SLES    1       22.58750694     16.74191722     -20.76232731    OC30A   872     876     0       0       -0.34   
+876     C1      SLES    1       21.23772094     16.22543009     -20.47021584    CTL2    875     877     878     879     -0.18   
+877     H11     SLES    1       20.54013164     17.07981903     -20.53776337    HAL2    876     0       0       0       0.09    
+878     H12     SLES    1       21.06782641     15.55780313     -21.34009457    HAL2    876     0       0       0       0.09    
+879     C2      SLES    1       20.97728108     15.43322495     -19.12827709    CTL2    876     880     881     882     -0.18   
+880     H21     SLES    1       21.9163764      15.40862147     -18.53136813    HAL2    879     0       0       0       0.09    
+881     H22     SLES    1       20.70104844     14.38477514     -19.37532075    HAL2    879     0       0       0       0.09    
+882     C3      SLES    1       19.81034221     16.09052845     -18.24247262    CTL2    879     883     884     885     -0.18   
+883     H31     SLES    1       20.26943619     16.6420249      -17.39195936    HAL2    882     0       0       0       0.09    
+884     H32     SLES    1       19.2551143      16.82260506     -18.86215411    HAL2    882     0       0       0       0.09    
+885     C4      SLES    1       18.78932112     15.02150158     -17.67068957    CTL2    882     886     887     888     -0.18   
+886     H41     SLES    1       19.02401487     14.83586274     -16.60177143    HAL2    885     0       0       0       0.09    
+887     H42     SLES    1       18.91718984     14.06421512     -18.22049136    HAL2    885     0       0       0       0.09    
+888     C5      SLES    1       17.2706986      15.49312229     -17.79770318    CTL2    885     889     890     891     -0.18   
+889     H51     SLES    1       17.24436542     16.59387987     -17.95608137    HAL2    888     0       0       0       0.09    
+890     H52     SLES    1       16.8137169      15.00797867     -18.69030912    HAL2    888     0       0       0       0.09    
+891     C6      SLES    1       16.41014331     15.14049292     -16.52629085    CTL2    888     892     893     894     -0.18   
+892     H61     SLES    1       16.71139075     15.80775928     -15.68779399    HAL2    891     0       0       0       0.09    
+893     H62     SLES    1       15.33548817     15.33571309     -16.75093291    HAL2    891     0       0       0       0.09    
+894     C7      SLES    1       16.57364581     13.65370414     -16.07794816    CTL2    891     895     896     897     -0.18   
+895     H71     SLES    1       17.50881149     13.55482409     -15.48343639    HAL2    894     0       0       0       0.09    
+896     H72     SLES    1       16.67064607     13.00997739     -16.98046815    HAL2    894     0       0       0       0.09    
+897     C8      SLES    1       15.38068702     13.15256865     -15.22632319    CTL2    894     898     899     900     -0.18   
+898     H81     SLES    1       15.13879163     13.91714627     -14.45281901    HAL2    897     0       0       0       0.09    
+899     H82     SLES    1       14.48913718     13.03368342     -15.88330467    HAL2    897     0       0       0       0.09    
+900     C9      SLES    1       15.67839014     11.8022412      -14.52753231    CTL2    897     901     902     903     -0.18   
+901     H91     SLES    1       16.58737734     11.91397865     -13.89381476    HAL2    900     0       0       0       0.09    
+902     H92     SLES    1       15.89259004     11.03212782     -15.3024795     HAL2    900     0       0       0       0.09    
+903     C10     SLES    1       14.50468316     11.31663571     -13.64435711    CTL2    900     904     905     906     -0.18   
+904     H10     SLES    1       14.30543973     12.07630504     -12.85443129    HAL2    903     0       0       0       0.09    
+905     H10     SLES    1       13.58994492     11.22590359     -14.27289041    HAL2    903     0       0       0       0.09    
+906     C11     SLES    1       14.79425003     9.949132186     -12.97052915    CTL2    903     907     908     909     -0.18   
+907     H11     SLES    1       15.70591127     10.04690993     -12.33773429    HAL2    906     0       0       0       0.09    
+908     H11     SLES    1       15.01047578     9.197186495     -13.76347046    HAL2    906     0       0       0       0.09    
+909     C12     SLES    1       13.62904104     9.426681628     -12.09081907    CTL3    906     910     911     912     -0.27   
+910     H12     SLES    1       13.96950701     9.287965599     -11.04097016    HAL3    909     0       0       0       0.09    
+911     H12     SLES    1       13.26159256     8.450061844     -12.47622937    HAL3    909     0       0       0       0.09    
+912     H12     SLES    1       12.78489306     10.15021812     -12.09684586    HAL3    909     0       0       0       0.09    
+913     NA      SLES    1       25.63203238     -15.87807389    -32.29501087    NA      0       0       0       0       1       
+914     S       SLES    1       27.48885849     -14.95650763    -29.28613165    SL      915     916     917     918     1.33    
+915     OS1     SLES    1       25.84136549     -14.72837227    -29.48889115    OSL     914     919     0       0       -0.28   
+916     OS2     SLES    1       27.72958231     -16.37372637    -29.46230374    O2L     914     0       0       0       -0.65   
+917     OS3     SLES    1       28.13231708     -14.21213876    -30.34842006    O2L     914     0       0       0       -0.65   
+918     OS4     SLES    1       28.00304969     -14.5233058     -27.99679939    O2L     914     0       0       0       -0.65   
+919     C2      SLES    1       25.21734285     -14.30235653    -28.20459636    CC32A   915     920     921     922     -0.11   
+920     H2A     SLES    1       25.44508488     -15.04258376    -27.38767431    HCA2    919     0       0       0       0.09    
+921     H2B     SLES    1       25.6408934      -13.30034967    -27.91677642    HCA2    919     0       0       0       0.09    
+922     C1      SLES    1       23.63186396     -14.18371412    -28.39950667    CC32A   919     923     924     925     -0.01   
+923     H1B     SLES    1       23.22198124     -15.15149746    -28.76987855    HCA2    922     0       0       0       0.09    
+924     H1A     SLES    1       23.39952731     -13.38677219    -29.14385393    HCA2    922     0       0       0       0.09    
+925     O1      SLES    1       22.76433107     -13.8722011     -27.24700798    OC30A   922     926     0       0       -0.34   
+926     C2      SLES    1       23.40877672     -13.29737277    -26.0907796     CC32A   925     927     928     929     -0.01   
+927     H2A     SLES    1       24.12482831     -14.09511348    -25.81196378    HCA2    926     0       0       0       0.09    
+928     H2B     SLES    1       23.97443809     -12.4452934     -26.53049013    HCA2    926     0       0       0       0.09    
+929     C1      SLES    1       22.64350408     -12.81730289    -24.81752797    CC32A   926     930     931     932     -0.01   
+930     H1B     SLES    1       22.57294872     -13.65115657    -24.08557449    HCA2    929     0       0       0       0.09    
+931     H1A     SLES    1       23.19999353     -11.98048578    -24.34991304    HCA2    929     0       0       0       0.09    
+932     O1      SLES    1       21.24686534     -12.37932191    -24.83716167    OC30A   929     933     0       0       -0.34   
+933     C1      SLES    1       20.89542852     -11.37080705    -23.82059871    CTL2    932     934     935     936     -0.18   
+934     H11     SLES    1       21.74976187     -11.29940965    -23.12332482    HAL2    933     0       0       0       0.09    
+935     H12     SLES    1       20.85917679     -10.44722712    -24.43457333    HAL2    933     0       0       0       0.09    
+936     C2      SLES    1       19.55328037     -11.52186113    -23.00081914    CTL2    933     937     938     939     -0.18   
+937     H21     SLES    1       19.0430934      -12.46251902    -23.30688715    HAL2    936     0       0       0       0.09    
+938     H22     SLES    1       18.88088013     -10.67148291    -23.24844155    HAL2    936     0       0       0       0.09    
+939     C3      SLES    1       19.80141812     -11.55245501    -21.41464909    CTL2    936     940     941     942     -0.18   
+940     H31     SLES    1       19.7039773      -12.60060961    -21.05386431    HAL2    939     0       0       0       0.09    
+941     H32     SLES    1       20.83597095     -11.21535929    -21.20420609    HAL2    939     0       0       0       0.09    
+942     C4      SLES    1       18.78831306     -10.63593048    -20.61100781    CTL2    939     943     944     945     -0.18   
+943     H41     SLES    1       18.00708007     -11.27842262    -20.15383413    HAL2    942     0       0       0       0.09    
+944     H42     SLES    1       18.288044       -9.93866005     -21.31710597    HAL2    942     0       0       0       0.09    
+945     C5      SLES    1       19.50364342     -9.787820143    -19.46480354    CTL2    942     946     947     948     -0.18   
+946     H51     SLES    1       20.49416974     -10.24214778    -19.24144646    HAL2    945     0       0       0       0.09    
+947     H52     SLES    1       19.67810575     -8.751897807    -19.83543783    HAL2    945     0       0       0       0.09    
+948     C6      SLES    1       18.66210696     -9.721017586    -18.13486144    CTL2    945     949     950     951     -0.18   
+949     H61     SLES    1       18.69285953     -10.71548627    -17.63570443    HAL2    948     0       0       0       0.09    
+950     H62     SLES    1       19.12953291     -8.977635368    -17.44758094    HAL2    948     0       0       0       0.09    
+951     C7      SLES    1       17.17301082     -9.320164517    -18.38020735    CTL2    948     952     953     954     -0.18   
+952     H71     SLES    1       16.60417863     -10.21924936    -18.7055268     HAL2    951     0       0       0       0.09    
+953     H72     SLES    1       17.12853317     -8.569969555    -19.20091726    HAL2    951     0       0       0       0.09    
+954     C8      SLES    1       16.49868797     -8.727759204    -17.11771093    CTL2    951     955     956     957     -0.18   
+955     H81     SLES    1       16.73780694     -9.372130981    -16.24077982    HAL2    954     0       0       0       0.09    
+956     H82     SLES    1       16.91670747     -7.713719463    -16.92379707    HAL2    954     0       0       0       0.09    
+957     C9      SLES    1       14.95989318     -8.621748039    -17.26328666    CTL2    954     958     959     960     -0.18   
+958     H91     SLES    1       14.54587873     -9.63125233     -17.48652205    HAL2    957     0       0       0       0.09    
+959     H92     SLES    1       14.72179673     -7.955218556    -18.12267475    HAL2    957     0       0       0       0.09    
+960     C10     SLES    1       14.27755169     -8.067216867    -15.99037485    CTL2    957     961     962     963     -0.18   
+961     H10     SLES    1       14.49629837     -8.74659883     -15.13517412    HAL2    960     0       0       0       0.09    
+962     H10     SLES    1       14.70684195     -7.067309771    -15.75388357    HAL2    960     0       0       0       0.09    
+963     C11     SLES    1       12.7398942      -7.933520066    -16.15066707    CTL2    960     964     965     966     -0.18   
+964     H11     SLES    1       12.31453338     -8.937243413    -16.38028336    HAL2    963     0       0       0       0.09    
+965     H11     SLES    1       12.52620582     -7.267805189    -17.0178999     HAL2    963     0       0       0       0.09    
+966     C12     SLES    1       12.02792633     -7.364138437    -14.89628964    CTL3    963     967     968     969     -0.27   
+967     H12     SLES    1       11.27739113     -8.090998971    -14.51456641    HAL3    966     0       0       0       0.09    
+968     H12     SLES    1       11.50610337     -6.414022731    -15.14594267    HAL3    966     0       0       0       0.09    
+969     H12     SLES    1       12.76662022     -7.161495766    -14.09043948    HAL3    966     0       0       0       0.09    
+970     NA      SLES    1       -4.147587121    -25.21716066    -36.04128703    NA      0       0       0       0       1       
+971     S       SLES    1       -6.7405938      -25.82095764    -33.53885076    SL      972     973     974     975     1.33    
+972     OS1     SLES    1       -5.455206689    -24.76576092    -33.33457105    OSL     971     976     0       0       -0.28   
+973     OS2     SLES    1       -7.449347024    -25.37707818    -34.72127768    O2L     971     0       0       0       -0.65   
+974     OS3     SLES    1       -6.157505553    -27.12510878    -33.77502556    O2L     971     0       0       0       -0.65   
+975     OS4     SLES    1       -7.653543232    -25.88451579    -32.40884289    O2L     971     0       0       0       -0.65   
+976     C2      SLES    1       -5.639407437    -23.96203279    -32.09344336    CC32A   972     977     978     979     -0.11   
+977     H2A     SLES    1       -6.629002018    -23.42578221    -32.1108305     HCA2    976     0       0       0       0.09    
+978     H2B     SLES    1       -5.618123116    -24.65891936    -31.2101828     HCA2    976     0       0       0       0.09    
+979     C1      SLES    1       -4.449667763    -22.8965501     -31.97066108    CC32A   976     980     981     982     -0.01   
+980     H1B     SLES    1       -4.413399465    -22.2616846     -32.88576445    HCA2    979     0       0       0       0.09    
+981     H1A     SLES    1       -3.474879761    -23.42685836    -31.86244323    HCA2    979     0       0       0       0.09    
+982     O1      SLES    1       -4.45104076     -21.90633287    -30.87641483    OC30A   979     983     0       0       -0.34   
+983     C2      SLES    1       -5.300130803    -22.19497438    -29.74578047    CC32A   982     984     985     986     -0.01   
+984     H2A     SLES    1       -6.301337699    -22.22788998    -30.21838992    HCA2    983     0       0       0       0.09    
+985     H2B     SLES    1       -4.996412255    -23.23156833    -29.47636365    HCA2    983     0       0       0       0.09    
+986     C1      SLES    1       -5.361880475    -21.31517581    -28.45759552    CC32A   983     987     988     989     -0.01   
+987     H1B     SLES    1       -6.152349761    -20.54140515    -28.56932367    HCA2    986     0       0       0       0.09    
+988     H1A     SLES    1       -5.612500641    -21.95591332    -27.58854312    HCA2    986     0       0       0       0.09    
+989     O1      SLES    1       -4.250781393    -20.47764438    -28.00282906    OC30A   986     990     0       0       -0.34   
+990     C1      SLES    1       -4.174297025    -20.2819356     -26.54342558    CTL2    989     991     992     993     -0.18   
+991     H11     SLES    1       -5.113197494    -20.67410212    -26.11232781    HAL2    990     0       0       0       0.09    
+992     H12     SLES    1       -3.345424624    -20.9692572     -26.27539859    HAL2    990     0       0       0       0.09    
+993     C2      SLES    1       -3.884914575    -18.84169592    -25.96188883    CTL2    990     994     995     996     -0.18   
+994     H21     SLES    1       -3.810928996    -18.11692046    -26.8033354     HAL2    993     0       0       0       0.09    
+995     H22     SLES    1       -2.90609541     -18.854914      -25.43432806    HAL2    993     0       0       0       0.09    
+996     C3      SLES    1       -5.025031178    -18.34868916    -24.9442827     CTL2    993     997     998     999     -0.18   
+997     H31     SLES    1       -5.672120489    -17.60445475    -25.45972327    HAL2    996     0       0       0       0.09    
+998     H32     SLES    1       -5.658499616    -19.21398518    -24.66464029    HAL2    996     0       0       0       0.09    
+999     C4      SLES    1       -4.437918322    -17.69362636    -23.6257875     CTL2    996     1000    1001    1002    -0.18   
+1000    H41     SLES    1       -4.516312214    -16.58938032    -23.70717538    HAL2    999     0       0       0       0.09    
+1001    H42     SLES    1       -3.361388208    -17.9547374     -23.53671595    HAL2    999     0       0       0       0.09    
+1002    C5      SLES    1       -5.198654808    -18.17558507    -22.30906099    CTL2    999     1003    1004    1005    -0.18   
+1003    H51     SLES    1       -6.181456157    -18.61047674    -22.5961413     HAL2    1002    0       0       0       0.09    
+1004    H52     SLES    1       -4.600607782    -18.97649913    -21.81731065    HAL2    1002    0       0       0       0.09    
+1005    C6      SLES    1       -5.439144119    -17.00951935    -21.27763101    CTL2    1002    1006    1007    1008    -0.18   
+1006    H61     SLES    1       -6.227615016    -16.33120407    -21.67420816    HAL2    1005    0       0       0       0.09    
+1007    H62     SLES    1       -5.810263328    -17.44396622    -20.32003763    HAL2    1005    0       0       0       0.09    
+1008    C7      SLES    1       -4.148578236    -16.17815116    -20.99205833    CTL2    1005    1009    1010    1011    -0.18   
+1009    H71     SLES    1       -4.005876674    -15.4374193     -21.80980458    HAL2    1008    0       0       0       0.09    
+1010    H72     SLES    1       -3.269401117    -16.86033509    -20.98919645    HAL2    1008    0       0       0       0.09    
+1011    C8      SLES    1       -4.209555869    -15.42762691    -19.6383421     CTL2    1008    1012    1013    1014    -0.18   
+1012    H81     SLES    1       -5.198245177    -14.92222618    -19.54633884    HAL2    1011    0       0       0       0.09    
+1013    H82     SLES    1       -4.121865539    -16.16572487    -18.80879929    HAL2    1011    0       0       0       0.09    
+1014    C9      SLES    1       -3.085690763    -14.37067475    -19.49656969    CTL2    1011    1015    1016    1017    -0.18   
+1015    H91     SLES    1       -3.155954203    -13.65019017    -20.34291828    HAL2    1014    0       0       0       0.09    
+1016    H92     SLES    1       -2.098000727    -14.88044088    -19.56064962    HAL2    1014    0       0       0       0.09    
+1017    C10     SLES    1       -3.165571731    -13.59093845    -18.16276703    CTL2    1014    1018    1019    1020    -0.18   
+1018    H10     SLES    1       -4.144318747    -13.06185503    -18.10888507    HAL2    1017    0       0       0       0.09    
+1019    H10     SLES    1       -3.117655727    -14.31272493    -17.31614977    HAL2    1017    0       0       0       0.09    
+1020    C11     SLES    1       -2.020532762    -12.55473145    -18.01071507    CTL2    1017    1021    1022    1023    -0.18   
+1021    H11     SLES    1       -2.076938935    -11.83115695    -18.85592175    HAL2    1020    0       0       0       0.09    
+1022    H11     SLES    1       -1.044074783    -13.08595902    -18.08323328    HAL2    1020    0       0       0       0.09    
+1023    C12     SLES    1       -2.063203286    -11.76759364    -16.67536878    CTL3    1020    1024    1025    1026    -0.27   
+1024    H12     SLES    1       -2.154673503    -10.67667622    -16.87253449    HAL3    1023    0       0       0       0.09    
+1025    H12     SLES    1       -1.133006522    -11.94554671    -16.09192008    HAL3    1023    0       0       0       0.09    
+1026    H12     SLES    1       -2.932919011    -12.09108174    -16.06293331    HAL3    1023    0       0       0       0.09    
+1027    NA      SLES    1       -22.25810035    1.441604695     -38.13896677    NA      0       0       0       0       1       
+1028    S       SLES    1       -19.37283607    3.681820517     -38.05455805    SL      1029    1030    1031    1032    1.33    
+1029    OS1     SLES    1       -19.88329593    2.746517875     -36.76148805    OSL     1028    1033    0       0       -0.28   
+1030    OS2     SLES    1       -19.10990297    2.764114379     -39.14367474    O2L     1028    0       0       0       -0.65   
+1031    OS3     SLES    1       -20.48689284    4.542216626     -38.39393497    O2L     1028    0       0       0       -0.65   
+1032    OS4     SLES    1       -18.19064915    4.485303325     -37.78756828    O2L     1028    0       0       0       -0.65   
+1033    C2      SLES    1       -18.88004314    2.795904734     -35.66087388    CC32A   1029    1034    1035    1036    -0.11   
+1034    H2A     SLES    1       -17.86498661    2.484132359     -36.03453503    HCA2    1033    0       0       0       0.09    
+1035    H2B     SLES    1       -18.81923548    3.853084565     -35.28018193    HCA2    1033    0       0       0       0.09    
+1036    C1      SLES    1       -19.34311967    1.820612487     -34.47758419    CC32A   1033    1037    1038    1039    -0.01   
+1037    H1B     SLES    1       -19.48957934    0.7888010654    -34.8721707     HCA2    1036    0       0       0       0.09    
+1038    H1A     SLES    1       -20.30578216    2.179667026     -34.04455952    HCA2    1036    0       0       0       0.09    
+1039    O1      SLES    1       -18.470802      1.610004421     -33.30599849    OC30A   1036    1040    0       0       -0.34   
+1040    C2      SLES    1       -17.43392581    2.589965312     -33.08882048    CC32A   1039    1041    1042    1043    -0.01   
+1041    H2A     SLES    1       -16.83764157    2.496802252     -34.01759609    HCA2    1040    0       0       0       0.09    
+1042    H2B     SLES    1       -17.99948695    3.548353385     -33.12028946    HCA2    1040    0       0       0       0.09    
+1043    C1      SLES    1       -16.47798434    2.585577783     -31.85454512    CC32A   1040    1044    1045    1046    -0.01   
+1044    H1B     SLES    1       -15.56372091    1.998537101     -32.09023884    HCA2    1043    0       0       0       0.09    
+1045    H1A     SLES    1       -16.1803279     3.62688186      -31.61855028    HCA2    1043    0       0       0       0.09    
+1046    O1      SLES    1       -16.83411862    1.991846097     -30.56479178    OC30A   1043    1047    0       0       -0.34   
+1047    C1      SLES    1       -16.20399095    2.625031333     -29.39175049    CTL2    1046    1048    1049    1050    -0.18   
+1048    H11     SLES    1       -15.43034335    3.316930266     -29.77111735    HAL2    1047    0       0       0       0.09    
+1049    H12     SLES    1       -17.04777059    3.221795537     -28.98778598    HAL2    1047    0       0       0       0.09    
+1050    C2      SLES    1       -15.59245122    1.720836543     -28.24952964    CTL2    1047    1051    1052    1053    -0.18   
+1051    H21     SLES    1       -15.70097217    0.6504227413    -28.53456147    HAL2    1050    0       0       0       0.09    
+1052    H22     SLES    1       -16.16698659    1.885380458     -27.31175757    HAL2    1050    0       0       0       0.09    
+1053    C3      SLES    1       -14.04142256    2.036520262     -27.97916385    CTL2    1050    1054    1055    1056    -0.18   
+1054    H31     SLES    1       -13.42390811    1.231017107     -28.43537541    HAL2    1053    0       0       0       0.09    
+1055    H32     SLES    1       -13.77517182    2.991118489     -28.4752204     HAL2    1053    0       0       0       0.09    
+1056    C4      SLES    1       -13.69011285    2.1426546       -26.4372315     CTL2    1053    1057    1058    1059    -0.18   
+1057    H41     SLES    1       -13.19943422    1.200731955     -26.11451624    HAL2    1056    0       0       0       0.09    
+1058    H42     SLES    1       -14.63034792    2.255518442     -25.85563923    HAL2    1056    0       0       0       0.09    
+1059    C5      SLES    1       -12.72750459    3.371819118     -26.10964514    CTL2    1056    1060    1061    1062    -0.18   
+1060    H51     SLES    1       -12.23650095    3.708940868     -27.04917093    HAL2    1059    0       0       0       0.09    
+1061    H52     SLES    1       -13.33904967    4.217743266     -25.72058613    HAL2    1059    0       0       0       0.09    
+1062    C6      SLES    1       -11.61508154    3.015500286     -25.05278941    CTL2    1059    1063    1064    1065    -0.18   
+1063    H61     SLES    1       -10.86138855    2.349582212     -25.52983385    HAL2    1062    0       0       0       0.09    
+1064    H62     SLES    1       -11.09700904    3.952897697     -24.74239352    HAL2    1062    0       0       0       0.09    
+1065    C7      SLES    1       -12.18927608    2.308359872     -23.78450783    CTL2    1062    1066    1067    1068    -0.18   
+1066    H71     SLES    1       -12.33664961    1.228258714     -24.00681144    HAL2    1065    0       0       0       0.09    
+1067    H72     SLES    1       -13.1823251     2.747609025     -23.54109598    HAL2    1065    0       0       0       0.09    
+1068    C8      SLES    1       -11.26058892    2.446307332     -22.55241075    CTL2    1065    1069    1070    1071    -0.18   
+1069    H81     SLES    1       -10.21342929    2.220103701     -22.85849844    HAL2    1068    0       0       0       0.09    
+1070    H82     SLES    1       -11.29302198    3.498438203     -22.18828411    HAL2    1068    0       0       0       0.09    
+1071    C9      SLES    1       -11.6661568     1.497740896     -21.39653167    CTL2    1068    1072    1073    1074    -0.18   
+1072    H91     SLES    1       -11.6621661     0.4483815456    -21.76958655    HAL2    1071    0       0       0       0.09    
+1073    H92     SLES    1       -12.70266268    1.743073778     -21.07254602    HAL2    1071    0       0       0       0.09    
+1074    C10     SLES    1       -10.71833806    1.603335905     -20.17838203    CTL2    1071    1075    1076    1077    -0.18   
+1075    H10     SLES    1       -9.685235864    1.335239996     -20.49713379    HAL2    1074    0       0       0       0.09    
+1076    H10     SLES    1       -10.70473469    2.657047989     -19.81846781    HAL2    1074    0       0       0       0.09    
+1077    C11     SLES    1       -11.14535771    0.6745280425    -19.01093646    CTL2    1074    1078    1079    1080    -0.18   
+1078    H11     SLES    1       -11.15077592    -0.3786857608   -19.37401684    HAL2    1077    0       0       0       0.09    
+1079    H11     SLES    1       -12.18529958    0.9344304428    -18.70778061    HAL2    1077    0       0       0       0.09    
+1080    C12     SLES    1       -10.22381525    0.7696696415    -17.76744782    CTL3    1077    1081    1082    1083    -0.27   
+1081    H12     SLES    1       -9.776554506    -0.2233091021   -17.54096828    HAL3    1080    0       0       0       0.09    
+1082    H12     SLES    1       -10.80461245    1.107317049     -16.88087322    HAL3    1080    0       0       0       0.09    
+1083    H12     SLES    1       -9.401472933    1.4953969       -17.94965718    HAL3    1080    0       0       0       0.09    
+1084    NA      SLES    1       8.808258117     9.527990918     -42.23403864    NA      0       0       0       0       1       
+1085    S       SLES    1       5.245216888     9.637615753     -41.43206525    SL      1086    1087    1088    1089    1.33    
+1086    OS1     SLES    1       6.444958969     9.186077652     -40.35312011    OSL     1085    1090    0       0       -0.28   
+1087    OS2     SLES    1       5.576682256     10.97620233     -41.87456972    O2L     1085    0       0       0       -0.65   
+1088    OS3     SLES    1       5.335696295     8.714957658     -42.54431349    O2L     1085    0       0       0       -0.65   
+1089    OS4     SLES    1       3.899916998     9.617196291     -40.88053525    O2L     1085    0       0       0       -0.65   
+1090    C2      SLES    1       5.879908642     9.047180523     -38.98135756    CC32A   1086    1091    1092    1093    -0.11   
+1091    H2A     SLES    1       5.362793321     9.99632828      -38.66691407    HCA2    1090    0       0       0       0.09    
+1092    H2B     SLES    1       5.129819267     8.20838144      -38.98728703    HCA2    1090    0       0       0       0.09    
+1093    C1      SLES    1       7.061044383     8.709431632     -37.95342109    CC32A   1090    1094    1095    1096    -0.01   
+1094    H1B     SLES    1       7.849154174     9.495215942     -38.01007567    HCA2    1093    0       0       0       0.09    
+1095    H1A     SLES    1       7.516712052     7.724485266     -38.20914992    HCA2    1093    0       0       0       0.09    
+1096    O1      SLES    1       6.782093486     8.619130806     -36.50706738    OC30A   1093    1097    0       0       -0.34   
+1097    C2      SLES    1       5.401545678     8.442152396     -36.12579546    CC32A   1096    1098    1099    1100    -0.01   
+1098    H2A     SLES    1       4.934723632     9.358235818     -36.53777448    HCA2    1097    0       0       0       0.09    
+1099    H2B     SLES    1       5.091274487     7.571373385     -36.74614463    HCA2    1097    0       0       0       0.09    
+1100    C1      SLES    1       4.925898125     8.233139285     -34.65360256    CC32A   1097    1101    1102    1103    -0.01   
+1101    H1B     SLES    1       4.694674892     9.217205584     -34.19079023    HCA2    1100    0       0       0       0.09    
+1102    H1A     SLES    1       4.006217925     7.614442184     -34.65054823    HCA2    1100    0       0       0       0.09    
+1103    O1      SLES    1       5.77425339      7.655892147     -33.60962378    OC30A   1100    1104    0       0       -0.34   
+1104    C1      SLES    1       5.052338552     6.917913152     -32.55689576    CTL2    1103    1105    1106    1107    -0.18   
+1105    H11     SLES    1       3.975576925     7.12581907      -32.69303353    HAL2    1104    0       0       0       0.09    
+1106    H12     SLES    1       5.251955343     5.867194183     -32.85256736    HAL2    1104    0       0       0       0.09    
+1107    C2      SLES    1       5.446159607     7.13189951      -31.04186034    CTL2    1104    1108    1109    1110    -0.18   
+1108    H21     SLES    1       6.251460758     7.897647564     -30.97920555    HAL2    1107    0       0       0       0.09    
+1109    H22     SLES    1       5.848029552     6.17830879      -30.63473955    HAL2    1107    0       0       0       0.09    
+1110    C3      SLES    1       4.201986213     7.605125089     -30.14378802    CTL2    1107    1111    1112    1113    -0.18   
+1111    H31     SLES    1       4.299279551     8.694161118     -29.93685094    HAL2    1110    0       0       0       0.09    
+1112    H32     SLES    1       3.264718868     7.450011467     -30.71447973    HAL2    1110    0       0       0       0.09    
+1113    C4      SLES    1       4.100307429     6.827269117     -28.76652991    CTL2    1110    1114    1115    1116    -0.18   
+1114    H41     SLES    1       4.489953156     7.478218554     -27.95623987    HAL2    1113    0       0       0       0.09    
+1115    H42     SLES    1       4.73863792      5.918727975     -28.81254056    HAL2    1113    0       0       0       0.09    
+1116    C5      SLES    1       2.606030137     6.393392889     -28.4148771     CTL2    1113    1117    1118    1119    -0.18   
+1117    H51     SLES    1       1.899345449     6.995592464     -29.02757343    HAL2    1116    0       0       0       0.09    
+1118    H52     SLES    1       2.466263825     5.321888935     -28.68559213    HAL2    1116    0       0       0       0.09    
+1119    C6      SLES    1       2.252945062     6.587155889     -26.89199201    CTL2    1116    1120    1121    1122    -0.18   
+1120    H61     SLES    1       2.154249975     7.67506012      -26.67799418    HAL2    1119    0       0       0       0.09    
+1121    H62     SLES    1       1.268596367     6.106055535     -26.68448605    HAL2    1119    0       0       0       0.09    
+1122    C7      SLES    1       3.328229819     5.976107933     -25.93875112    CTL2    1119    1123    1124    1125    -0.18   
+1123    H71     SLES    1       4.17560452      6.690550412     -25.84239541    HAL2    1122    0       0       0       0.09    
+1124    H72     SLES    1       3.72052627      5.036381112     -26.3874743     HAL2    1122    0       0       0       0.09    
+1125    C8      SLES    1       2.768281824     5.666486919     -24.52802591    CTL2    1122    1126    1127    1128    -0.18   
+1126    H81     SLES    1       2.177069932     6.540751059     -24.17091003    HAL2    1125    0       0       0       0.09    
+1127    H82     SLES    1       2.082910554     4.790870428     -24.5926902     HAL2    1125    0       0       0       0.09    
+1128    C9      SLES    1       3.887282177     5.358900316     -23.50160068    CTL2    1125    1129    1130    1131    -0.18   
+1129    H91     SLES    1       4.588752821     6.222899408     -23.45934639    HAL2    1128    0       0       0       0.09    
+1130    H92     SLES    1       4.459952813     4.468115984     -23.84518613    HAL2    1128    0       0       0       0.09    
+1131    C10     SLES    1       3.335702154     5.087451619     -22.08192667    CTL2    1128    1132    1133    1134    -0.18   
+1132    H10     SLES    1       2.782466017     5.987348091     -21.7285227     HAL2    1131    0       0       0       0.09    
+1133    H10     SLES    1       2.617317618     4.237801593     -22.12721404    HAL2    1131    0       0       0       0.09    
+1134    C11     SLES    1       4.456653137     4.749579877     -21.06346186    CTL2    1131    1135    1136    1137    -0.18   
+1135    H11     SLES    1       5.168676812     5.605123459     -21.01673395    HAL2    1134    0       0       0       0.09    
+1136    H11     SLES    1       5.018279949     3.860174843     -21.43015768    HAL2    1134    0       0       0       0.09    
+1137    C12     SLES    1       3.933972032     4.455794799     -19.63340899    CTL3    1134    1138    1139    1140    -0.27   
+1138    H12     SLES    1       4.376575963     5.171142733     -18.90558962    HAL3    1137    0       0       0       0.09    
+1139    H12     SLES    1       4.208321465     3.422464595     -19.32631492    HAL3    1137    0       0       0       0.09    
+1140    H12     SLES    1       2.827052104     4.553811224     -19.59807842    HAL3    1137    0       0       0       0.09    

tests/regression/Filling/RegularGrid/post/solved_single_sles.data

@@ -58 +58 @@
 56      H12     SLES    1       8.7336  6.8825  28.784  HAL3    54      0       0       0       0.09    
 57      H12     SLES    1       7.0942  6.2524  28.3633 HAL3    54      0       0       0       0.09    
-58      OW      TIP3    0       1.4199  1.66216 2.04563 OW      59      60      0       0       -0.834  
-59      HW      TIP3    0       2.1789  1.66216 2.54963 HW      58      0       0       0       0.417   
-60      HW      TIP3    0       2.1789  1.66216 1.54163 HW      58      0       0       0       0.417   
-61      OW      TIP3    0       1.4199  1.66216 5.1289  OW      62      63      0       0       -0.834  
-62      HW      TIP3    0       2.1789  1.66216 5.6329  HW      61      0       0       0       0.417   
-63      HW      TIP3    0       2.1789  1.66216 4.6249  HW      61      0       0       0       0.417   
-64      OW      TIP3    0       1.4199  1.66216 8.21216 OW      65      66      0       0       -0.834  
-65      HW      TIP3    0       2.1789  1.66216 8.71616 HW      64      0       0       0       0.417   
-66      HW      TIP3    0       2.1789  1.66216 7.70816 HW      64      0       0       0       0.417   
-67      OW      TIP3    0       1.4199  1.66216 11.2954 OW      68      69      0       0       -0.834  
-68      HW      TIP3    0       2.1789  1.66216 11.7994 HW      67      0       0       0       0.417   
-69      HW      TIP3    0       2.1789  1.66216 10.7914 HW      67      0       0       0       0.417   
-70      OW      TIP3    0       1.4199  1.66216 14.3787 OW      71      72      0       0       -0.834  
-71      HW      TIP3    0       2.1789  1.66216 14.8827 HW      70      0       0       0       0.417   
-72      HW      TIP3    0       2.1789  1.66216 13.8747 HW      70      0       0       0       0.417   
-73      OW      TIP3    0       1.4199  1.66216 17.4619 OW      74      75      0       0       -0.834  
-74      HW      TIP3    0       2.1789  1.66216 17.966  HW      73      0       0       0       0.417   
-75      HW      TIP3    0       2.1789  1.66216 16.958  HW      73      0       0       0       0.417   
-76      OW      TIP3    0       1.4199  1.66216 20.5452 OW      77      78      0       0       -0.834  
-77      HW      TIP3    0       2.1789  1.66216 21.0492 HW      76      0       0       0       0.417   
-78      HW      TIP3    0       2.1789  1.66216 20.0412 HW      76      0       0       0       0.417   
-79      OW      TIP3    0       1.4199  1.66216 23.6285 OW      80      81      0       0       -0.834  
-80      HW      TIP3    0       2.1789  1.66216 24.1325 HW      79      0       0       0       0.417   
-81      HW      TIP3    0       2.1789  1.66216 23.1245 HW      79      0       0       0       0.417   
-82      OW      TIP3    0       1.4199  1.66216 26.7117 OW      83      84      0       0       -0.834  
-83      HW      TIP3    0       2.1789  1.66216 27.2157 HW      82      0       0       0       0.417   
-84      HW      TIP3    0       2.1789  1.66216 26.2077 HW      82      0       0       0       0.417   
-85      OW      TIP3    0       1.4199  1.66216 29.795  OW      86      87      0       0       -0.834  
-86      HW      TIP3    0       2.1789  1.66216 30.299  HW      85      0       0       0       0.417   
-87      HW      TIP3    0       2.1789  1.66216 29.291  HW      85      0       0       0       0.417   
-88      OW      TIP3    0       1.4199  1.66216 32.8783 OW      89      90      0       0       -0.834  
-89      HW      TIP3    0       2.1789  1.66216 33.3823 HW      88      0       0       0       0.417   
-90      HW      TIP3    0       2.1789  1.66216 32.3743 HW      88      0       0       0       0.417   
-91      OW      TIP3    0       1.4199  4.98648 2.04563 OW      92      93      0       0       -0.834  
-92      HW      TIP3    0       2.1789  4.98648 2.54963 HW      91      0       0       0       0.417   
-93      HW      TIP3    0       2.1789  4.98648 1.54163 HW      91      0       0       0       0.417   
-94      OW      TIP3    0       1.4199  4.98648 5.1289  OW      95      96      0       0       -0.834  
-95      HW      TIP3    0       2.1789  4.98648 5.6329  HW      94      0       0       0       0.417   
-96      HW      TIP3    0       2.1789  4.98648 4.6249  HW      94      0       0       0       0.417   
-97      OW      TIP3    0       1.4199  4.98648 8.21216 OW      98      99      0       0       -0.834  
-98      HW      TIP3    0       2.1789  4.98648 8.71616 HW      97      0       0       0       0.417   
-99      HW      TIP3    0       2.1789  4.98648 7.70816 HW      97      0       0       0       0.417   
-100     OW      TIP3    0       1.4199  4.98648 11.2954 OW      101     102     0       0       -0.834  
-101     HW      TIP3    0       2.1789  4.98648 11.7994 HW      100     0       0       0       0.417   
-102     HW      TIP3    0       2.1789  4.98648 10.7914 HW      100     0       0       0       0.417   
-103     OW      TIP3    0       1.4199  4.98648 14.3787 OW      104     105     0       0       -0.834  
-104     HW      TIP3    0       2.1789  4.98648 14.8827 HW      103     0       0       0       0.417   
-105     HW      TIP3    0       2.1789  4.98648 13.8747 HW      103     0       0       0       0.417   
-106     OW      TIP3    0       1.4199  4.98648 17.4619 OW      107     108     0       0       -0.834  
-107     HW      TIP3    0       2.1789  4.98648 17.966  HW      106     0       0       0       0.417   
-108     HW      TIP3    0       2.1789  4.98648 16.958  HW      106     0       0       0       0.417   
-109     OW      TIP3    0       1.4199  4.98648 20.5452 OW      110     111     0       0       -0.834  
-110     HW      TIP3    0       2.1789  4.98648 21.0492 HW      109     0       0       0       0.417   
-111     HW      TIP3    0       2.1789  4.98648 20.0412 HW      109     0       0       0       0.417   
-112     OW      TIP3    0       1.4199  4.98648 23.6285 OW      113     114     0       0       -0.834  
-113     HW      TIP3    0       2.1789  4.98648 24.1325 HW      112     0       0       0       0.417   
-114     HW      TIP3    0       2.1789  4.98648 23.1245 HW      112     0       0       0       0.417   
-115     OW      TIP3    0       1.4199  4.98648 26.7117 OW      116     117     0       0       -0.834  
-116     HW      TIP3    0       2.1789  4.98648 27.2157 HW      115     0       0       0       0.417   
-117     HW      TIP3    0       2.1789  4.98648 26.2077 HW      115     0       0       0       0.417   
-118     OW      TIP3    0       1.4199  4.98648 29.795  OW      119     120     0       0       -0.834  
-119     HW      TIP3    0       2.1789  4.98648 30.299  HW      118     0       0       0       0.417   
-120     HW      TIP3    0       2.1789  4.98648 29.291  HW      118     0       0       0       0.417   
-121     OW      TIP3    0       1.4199  4.98648 32.8783 OW      122     123     0       0       -0.834  
-122     HW      TIP3    0       2.1789  4.98648 33.3823 HW      121     0       0       0       0.417   
-123     HW      TIP3    0       2.1789  4.98648 32.3743 HW      121     0       0       0       0.417   
-124     OW      TIP3    0       1.4199  8.3108  2.04563 OW      125     126     0       0       -0.834  
-125     HW      TIP3    0       2.1789  8.3108  2.54963 HW      124     0       0       0       0.417   
-126     HW      TIP3    0       2.1789  8.3108  1.54163 HW      124     0       0       0       0.417   
-127     OW      TIP3    0       1.4199  8.3108  5.1289  OW      128     129     0       0       -0.834  
-128     HW      TIP3    0       2.1789  8.3108  5.6329  HW      127     0       0       0       0.417   
-129     HW      TIP3    0       2.1789  8.3108  4.6249  HW      127     0       0       0       0.417   
-130     OW      TIP3    0       1.4199  8.3108  8.21216 OW      131     132     0       0       -0.834  
-131     HW      TIP3    0       2.1789  8.3108  8.71616 HW      130     0       0       0       0.417   
-132     HW      TIP3    0       2.1789  8.3108  7.70816 HW      130     0       0       0       0.417   
-133     OW      TIP3    0       1.4199  8.3108  11.2954 OW      134     135     0       0       -0.834  
-134     HW      TIP3    0       2.1789  8.3108  11.7994 HW      133     0       0       0       0.417   
-135     HW      TIP3    0       2.1789  8.3108  10.7914 HW      133     0       0       0       0.417   
-136     OW      TIP3    0       1.4199  8.3108  14.3787 OW      137     138     0       0       -0.834  
-137     HW      TIP3    0       2.1789  8.3108  14.8827 HW      136     0       0       0       0.417   
-138     HW      TIP3    0       2.1789  8.3108  13.8747 HW      136     0       0       0       0.417   
-139     OW      TIP3    0       1.4199  8.3108  17.4619 OW      140     141     0       0       -0.834  
-140     HW      TIP3    0       2.1789  8.3108  17.966  HW      139     0       0       0       0.417   
-141     HW      TIP3    0       2.1789  8.3108  16.958  HW      139     0       0       0       0.417   
-142     OW      TIP3    0       1.4199  8.3108  20.5452 OW      143     144     0       0       -0.834  
-143     HW      TIP3    0       2.1789  8.3108  21.0492 HW      142     0       0       0       0.417   
-144     HW      TIP3    0       2.1789  8.3108  20.0412 HW      142     0       0       0       0.417   
-145     OW      TIP3    0       1.4199  8.3108  23.6285 OW      146     147     0       0       -0.834  
-146     HW      TIP3    0       2.1789  8.3108  24.1325 HW      145     0       0       0       0.417   
-147     HW      TIP3    0       2.1789  8.3108  23.1245 HW      145     0       0       0       0.417   
-148     OW      TIP3    0       1.4199  8.3108  26.7117 OW      149     150     0       0       -0.834  
-149     HW      TIP3    0       2.1789  8.3108  27.2157 HW      148     0       0       0       0.417   
-150     HW      TIP3    0       2.1789  8.3108  26.2077 HW      148     0       0       0       0.417   
-151     OW      TIP3    0       1.4199  8.3108  29.795  OW      152     153     0       0       -0.834  
-152     HW      TIP3    0       2.1789  8.3108  30.299  HW      151     0       0       0       0.417   
-153     HW      TIP3    0       2.1789  8.3108  29.291  HW      151     0       0       0       0.417   
-154     OW      TIP3    0       1.4199  8.3108  32.8783 OW      155     156     0       0       -0.834  
-155     HW      TIP3    0       2.1789  8.3108  33.3823 HW      154     0       0       0       0.417   
-156     HW      TIP3    0       2.1789  8.3108  32.3743 HW      154     0       0       0       0.417   
-157     OW      TIP3    0       1.4199  11.6351 2.04563 OW      158     159     0       0       -0.834  
-158     HW      TIP3    0       2.1789  11.6351 2.54963 HW      157     0       0       0       0.417   
-159     HW      TIP3    0       2.1789  11.6351 1.54163 HW      157     0       0       0       0.417   
-160     OW      TIP3    0       1.4199  11.6351 5.1289  OW      161     162     0       0       -0.834  
-161     HW      TIP3    0       2.1789  11.6351 5.6329  HW      160     0       0       0       0.417   
-162     HW      TIP3    0       2.1789  11.6351 4.6249  HW      160     0       0       0       0.417   
-163     OW      TIP3    0       1.4199  11.6351 8.21216 OW      164     165     0       0       -0.834  
-164     HW      TIP3    0       2.1789  11.6351 8.71616 HW      163     0       0       0       0.417   
-165     HW      TIP3    0       2.1789  11.6351 7.70816 HW      163     0       0       0       0.417   
-166     OW      TIP3    0       1.4199  11.6351 11.2954 OW      167     168     0       0       -0.834  
-167     HW      TIP3    0       2.1789  11.6351 11.7994 HW      166     0       0       0       0.417   
-168     HW      TIP3    0       2.1789  11.6351 10.7914 HW      166     0       0       0       0.417   
-169     OW      TIP3    0       1.4199  11.6351 14.3787 OW      170     171     0       0       -0.834  
-170     HW      TIP3    0       2.1789  11.6351 14.8827 HW      169     0       0       0       0.417   
-171     HW      TIP3    0       2.1789  11.6351 13.8747 HW      169     0       0       0       0.417   
-172     OW      TIP3    0       1.4199  11.6351 17.4619 OW      173     174     0       0       -0.834  
-173     HW      TIP3    0       2.1789  11.6351 17.966  HW      172     0       0       0       0.417   
-174     HW      TIP3    0       2.1789  11.6351 16.958  HW      172     0       0       0       0.417   
-175     OW      TIP3    0       1.4199  11.6351 20.5452 OW      176     177     0       0       -0.834  
-176     HW      TIP3    0       2.1789  11.6351 21.0492 HW      175     0       0       0       0.417   
-177     HW      TIP3    0       2.1789  11.6351 20.0412 HW      175     0       0       0       0.417   
-178     OW      TIP3    0       1.4199  11.6351 23.6285 OW      179     180     0       0       -0.834  
-179     HW      TIP3    0       2.1789  11.6351 24.1325 HW      178     0       0       0       0.417   
-180     HW      TIP3    0       2.1789  11.6351 23.1245 HW      178     0       0       0       0.417   
-181     OW      TIP3    0       1.4199  11.6351 26.7117 OW      182     183     0       0       -0.834  
-182     HW      TIP3    0       2.1789  11.6351 27.2157 HW      181     0       0       0       0.417   
-183     HW      TIP3    0       2.1789  11.6351 26.2077 HW      181     0       0       0       0.417   
-184     OW      TIP3    0       1.4199  11.6351 29.795  OW      185     186     0       0       -0.834  
-185     HW      TIP3    0       2.1789  11.6351 30.299  HW      184     0       0       0       0.417   
-186     HW      TIP3    0       2.1789  11.6351 29.291  HW      184     0       0       0       0.417   
-187     OW      TIP3    0       1.4199  11.6351 32.8783 OW      188     189     0       0       -0.834  
-188     HW      TIP3    0       2.1789  11.6351 33.3823 HW      187     0       0       0       0.417   
-189     HW      TIP3    0       2.1789  11.6351 32.3743 HW      187     0       0       0       0.417   
-190     OW      TIP3    0       1.4199  14.9594 2.04563 OW      191     192     0       0       -0.834  
-191     HW      TIP3    0       2.1789  14.9594 2.54963 HW      190     0       0       0       0.417   
-192     HW      TIP3    0       2.1789  14.9594 1.54163 HW      190     0       0       0       0.417   
-193     OW      TIP3    0       1.4199  14.9594 5.1289  OW      194     195     0       0       -0.834  
-194     HW      TIP3    0       2.1789  14.9594 5.6329  HW      193     0       0       0       0.417   
-195     HW      TIP3    0       2.1789  14.9594 4.6249  HW      193     0       0       0       0.417   
-196     OW      TIP3    0       1.4199  14.9594 8.21216 OW      197     198     0       0       -0.834  
-197     HW      TIP3    0       2.1789  14.9594 8.71616 HW      196     0       0       0       0.417   
-198     HW      TIP3    0       2.1789  14.9594 7.70816 HW      196     0       0       0       0.417   
-199     OW      TIP3    0       1.4199  14.9594 11.2954 OW      200     201     0       0       -0.834  
-200     HW      TIP3    0       2.1789  14.9594 11.7994 HW      199     0       0       0       0.417   
-201     HW      TIP3    0       2.1789  14.9594 10.7914 HW      199     0       0       0       0.417   
-202     OW      TIP3    0       1.4199  14.9594 14.3787 OW      203     204     0       0       -0.834  
-203     HW      TIP3    0       2.1789  14.9594 14.8827 HW      202     0       0       0       0.417   
-204     HW      TIP3    0       2.1789  14.9594 13.8747 HW      202     0       0       0       0.417   
-205     OW      TIP3    0       1.4199  14.9594 17.4619 OW      206     207     0       0       -0.834  
-206     HW      TIP3    0       2.1789  14.9594 17.966  HW      205     0       0       0       0.417   
-207     HW      TIP3    0       2.1789  14.9594 16.958  HW      205     0       0       0       0.417   
-208     OW      TIP3    0       1.4199  14.9594 20.5452 OW      209     210     0       0       -0.834  
-209     HW      TIP3    0       2.1789  14.9594 21.0492 HW      208     0       0       0       0.417   
-210     HW      TIP3    0       2.1789  14.9594 20.0412 HW      208     0       0       0       0.417   
-211     OW      TIP3    0       1.4199  14.9594 23.6285 OW      212     213     0       0       -0.834  
-212     HW      TIP3    0       2.1789  14.9594 24.1325 HW      211     0       0       0       0.417   
-213     HW      TIP3    0       2.1789  14.9594 23.1245 HW      211     0       0       0       0.417   
-214     OW      TIP3    0       1.4199  14.9594 26.7117 OW      215     216     0       0       -0.834  
-215     HW      TIP3    0       2.1789  14.9594 27.2157 HW      214     0       0       0       0.417   
-216     HW      TIP3    0       2.1789  14.9594 26.2077 HW      214     0       0       0       0.417   
-217     OW      TIP3    0       1.4199  14.9594 29.795  OW      218     219     0       0       -0.834  
-218     HW      TIP3    0       2.1789  14.9594 30.299  HW      217     0       0       0       0.417   
-219     HW      TIP3    0       2.1789  14.9594 29.291  HW      217     0       0       0       0.417   
-220     OW      TIP3    0       1.4199  14.9594 32.8783 OW      221     222     0       0       -0.834  
-221     HW      TIP3    0       2.1789  14.9594 33.3823 HW      220     0       0       0       0.417   
-222     HW      TIP3    0       2.1789  14.9594 32.3743 HW      220     0       0       0       0.417   
-223     OW      TIP3    0       4.2597  1.66216 2.04563 OW      224     225     0       0       -0.834  
-224     HW      TIP3    0       5.0187  1.66216 2.54963 HW      223     0       0       0       0.417   
-225     HW      TIP3    0       5.0187  1.66216 1.54163 HW      223     0       0       0       0.417   
-226     OW      TIP3    0       4.2597  1.66216 5.1289  OW      227     228     0       0       -0.834  
-227     HW      TIP3    0       5.0187  1.66216 5.6329  HW      226     0       0       0       0.417   
-228     HW      TIP3    0       5.0187  1.66216 4.6249  HW      226     0       0       0       0.417   
-229     OW      TIP3    0       4.2597  1.66216 8.21216 OW      230     231     0       0       -0.834  
-230     HW      TIP3    0       5.0187  1.66216 8.71616 HW      229     0       0       0       0.417   
-231     HW      TIP3    0       5.0187  1.66216 7.70816 HW      229     0       0       0       0.417   
-232     OW      TIP3    0       4.2597  1.66216 11.2954 OW      233     234     0       0       -0.834  
-233     HW      TIP3    0       5.0187  1.66216 11.7994 HW      232     0       0       0       0.417   
-234     HW      TIP3    0       5.0187  1.66216 10.7914 HW      232     0       0       0       0.417   
-235     OW      TIP3    0       4.2597  1.66216 14.3787 OW      236     237     0       0       -0.834  
-236     HW      TIP3    0       5.0187  1.66216 14.8827 HW      235     0       0       0       0.417   
-237     HW      TIP3    0       5.0187  1.66216 13.8747 HW      235     0       0       0       0.417   
-238     OW      TIP3    0       4.2597  1.66216 17.4619 OW      239     240     0       0       -0.834  
-239     HW      TIP3    0       5.0187  1.66216 17.966  HW      238     0       0       0       0.417   
-240     HW      TIP3    0       5.0187  1.66216 16.958  HW      238     0       0       0       0.417   
-241     OW      TIP3    0       4.2597  1.66216 20.5452 OW      242     243     0       0       -0.834  
-242     HW      TIP3    0       5.0187  1.66216 21.0492 HW      241     0       0       0       0.417   
-243     HW      TIP3    0       5.0187  1.66216 20.0412 HW      241     0       0       0       0.417   
-244     OW      TIP3    0       4.2597  1.66216 23.6285 OW      245     246     0       0       -0.834  
-245     HW      TIP3    0       5.0187  1.66216 24.1325 HW      244     0       0       0       0.417   
-246     HW      TIP3    0       5.0187  1.66216 23.1245 HW      244     0       0       0       0.417   
-247     OW      TIP3    0       4.2597  1.66216 26.7117 OW      248     249     0       0       -0.834  
-248     HW      TIP3    0       5.0187  1.66216 27.2157 HW      247     0       0       0       0.417   
-249     HW      TIP3    0       5.0187  1.66216 26.2077 HW      247     0       0       0       0.417   
-250     OW      TIP3    0       4.2597  1.66216 29.795  OW      251     252     0       0       -0.834  
-251     HW      TIP3    0       5.0187  1.66216 30.299  HW      250     0       0       0       0.417   
-252     HW      TIP3    0       5.0187  1.66216 29.291  HW      250     0       0       0       0.417   
-253     OW      TIP3    0       4.2597  1.66216 32.8783 OW      254     255     0       0       -0.834  
-254     HW      TIP3    0       5.0187  1.66216 33.3823 HW      253     0       0       0       0.417   
-255     HW      TIP3    0       5.0187  1.66216 32.3743 HW      253     0       0       0       0.417   
-256     OW      TIP3    0       4.2597  4.98648 2.04563 OW      257     258     0       0       -0.834  
-257     HW      TIP3    0       5.0187  4.98648 2.54963 HW      256     0       0       0       0.417   
-258     HW      TIP3    0       5.0187  4.98648 1.54163 HW      256     0       0       0       0.417   
-259     OW      TIP3    0       4.2597  4.98648 5.1289  OW      260     261     0       0       -0.834  
-260     HW      TIP3    0       5.0187  4.98648 5.6329  HW      259     0       0       0       0.417   
-261     HW      TIP3    0       5.0187  4.98648 4.6249  HW      259     0       0       0       0.417   
-262     OW      TIP3    0       4.2597  4.98648 8.21216 OW      263     264     0       0       -0.834  
-263     HW      TIP3    0       5.0187  4.98648 8.71616 HW      262     0       0       0       0.417   
-264     HW      TIP3    0       5.0187  4.98648 7.70816 HW      262     0       0       0       0.417   
-265     OW      TIP3    0       4.2597  4.98648 11.2954 OW      266     267     0       0       -0.834  
-266     HW      TIP3    0       5.0187  4.98648 11.7994 HW      265     0       0       0       0.417   
-267     HW      TIP3    0       5.0187  4.98648 10.7914 HW      265     0       0       0       0.417   
-268     OW      TIP3    0       4.2597  4.98648 14.3787 OW      269     270     0       0       -0.834  
-269     HW      TIP3    0       5.0187  4.98648 14.8827 HW      268     0       0       0       0.417   
-270     HW      TIP3    0       5.0187  4.98648 13.8747 HW      268     0       0       0       0.417   
-271     OW      TIP3    0       4.2597  4.98648 29.795  OW      272     273     0       0       -0.834  
-272     HW      TIP3    0       5.0187  4.98648 30.299  HW      271     0       0       0       0.417   
-273     HW      TIP3    0       5.0187  4.98648 29.291  HW      271     0       0       0       0.417   
-274     OW      TIP3    0       4.2597  4.98648 32.8783 OW      275     276     0       0       -0.834  
-275     HW      TIP3    0       5.0187  4.98648 33.3823 HW      274     0       0       0       0.417   
-276     HW      TIP3    0       5.0187  4.98648 32.3743 HW      274     0       0       0       0.417   
-277     OW      TIP3    0       4.2597  8.3108  2.04563 OW      278     279     0       0       -0.834  
-278     HW      TIP3    0       5.0187  8.3108  2.54963 HW      277     0       0       0       0.417   
-279     HW      TIP3    0       5.0187  8.3108  1.54163 HW      277     0       0       0       0.417   
-280     OW      TIP3    0       4.2597  8.3108  32.8783 OW      281     282     0       0       -0.834  
-281     HW      TIP3    0       5.0187  8.3108  33.3823 HW      280     0       0       0       0.417   
-282     HW      TIP3    0       5.0187  8.3108  32.3743 HW      280     0       0       0       0.417   
-283     OW      TIP3    0       4.2597  11.6351 2.04563 OW      284     285     0       0       -0.834  
-284     HW      TIP3    0       5.0187  11.6351 2.54963 HW      283     0       0       0       0.417   
-285     HW      TIP3    0       5.0187  11.6351 1.54163 HW      283     0       0       0       0.417   
-286     OW      TIP3    0       4.2597  11.6351 8.21216 OW      287     288     0       0       -0.834  
-287     HW      TIP3    0       5.0187  11.6351 8.71616 HW      286     0       0       0       0.417   
-288     HW      TIP3    0       5.0187  11.6351 7.70816 HW      286     0       0       0       0.417   
-289     OW      TIP3    0       4.2597  11.6351 11.2954 OW      290     291     0       0       -0.834  
-290     HW      TIP3    0       5.0187  11.6351 11.7994 HW      289     0       0       0       0.417   
-291     HW      TIP3    0       5.0187  11.6351 10.7914 HW      289     0       0       0       0.417   
-292     OW      TIP3    0       4.2597  11.6351 14.3787 OW      293     294     0       0       -0.834  
-293     HW      TIP3    0       5.0187  11.6351 14.8827 HW      292     0       0       0       0.417   
-294     HW      TIP3    0       5.0187  11.6351 13.8747 HW      292     0       0       0       0.417   
-295     OW      TIP3    0       4.2597  11.6351 17.4619 OW      296     297     0       0       -0.834  
-296     HW      TIP3    0       5.0187  11.6351 17.966  HW      295     0       0       0       0.417   
-297     HW      TIP3    0       5.0187  11.6351 16.958  HW      295     0       0       0       0.417   
-298     OW      TIP3    0       4.2597  11.6351 20.5452 OW      299     300     0       0       -0.834  
-299     HW      TIP3    0       5.0187  11.6351 21.0492 HW      298     0       0       0       0.417   
-300     HW      TIP3    0       5.0187  11.6351 20.0412 HW      298     0       0       0       0.417   
-301     OW      TIP3    0       4.2597  11.6351 23.6285 OW      302     303     0       0       -0.834  
-302     HW      TIP3    0       5.0187  11.6351 24.1325 HW      301     0       0       0       0.417   
-303     HW      TIP3    0       5.0187  11.6351 23.1245 HW      301     0       0       0       0.417   
-304     OW      TIP3    0       4.2597  11.6351 26.7117 OW      305     306     0       0       -0.834  
-305     HW      TIP3    0       5.0187  11.6351 27.2157 HW      304     0       0       0       0.417   
-306     HW      TIP3    0       5.0187  11.6351 26.2077 HW      304     0       0       0       0.417   
-307     OW      TIP3    0       4.2597  11.6351 29.795  OW      308     309     0       0       -0.834  
-308     HW      TIP3    0       5.0187  11.6351 30.299  HW      307     0       0       0       0.417   
-309     HW      TIP3    0       5.0187  11.6351 29.291  HW      307     0       0       0       0.417   
-310     OW      TIP3    0       4.2597  11.6351 32.8783 OW      311     312     0       0       -0.834  
-311     HW      TIP3    0       5.0187  11.6351 33.3823 HW      310     0       0       0       0.417   
-312     HW      TIP3    0       5.0187  11.6351 32.3743 HW      310     0       0       0       0.417   
-313     OW      TIP3    0       4.2597  14.9594 2.04563 OW      314     315     0       0       -0.834  
-314     HW      TIP3    0       5.0187  14.9594 2.54963 HW      313     0       0       0       0.417   
-315     HW      TIP3    0       5.0187  14.9594 1.54163 HW      313     0       0       0       0.417   
-316     OW      TIP3    0       4.2597  14.9594 5.1289  OW      317     318     0       0       -0.834  
-317     HW      TIP3    0       5.0187  14.9594 5.6329  HW      316     0       0       0       0.417   
-318     HW      TIP3    0       5.0187  14.9594 4.6249  HW      316     0       0       0       0.417   
-319     OW      TIP3    0       4.2597  14.9594 8.21216 OW      320     321     0       0       -0.834  
-320     HW      TIP3    0       5.0187  14.9594 8.71616 HW      319     0       0       0       0.417   
-321     HW      TIP3    0       5.0187  14.9594 7.70816 HW      319     0       0       0       0.417   
-322     OW      TIP3    0       4.2597  14.9594 11.2954 OW      323     324     0       0       -0.834  
-323     HW      TIP3    0       5.0187  14.9594 11.7994 HW      322     0       0       0       0.417   
-324     HW      TIP3    0       5.0187  14.9594 10.7914 HW      322     0       0       0       0.417   
-325     OW      TIP3    0       4.2597  14.9594 14.3787 OW      326     327     0       0       -0.834  
-326     HW      TIP3    0       5.0187  14.9594 14.8827 HW      325     0       0       0       0.417   
-327     HW      TIP3    0       5.0187  14.9594 13.8747 HW      325     0       0       0       0.417   
-328     OW      TIP3    0       4.2597  14.9594 17.4619 OW      329     330     0       0       -0.834  
-329     HW      TIP3    0       5.0187  14.9594 17.966  HW      328     0       0       0       0.417   
-330     HW      TIP3    0       5.0187  14.9594 16.958  HW      328     0       0       0       0.417   
-331     OW      TIP3    0       4.2597  14.9594 20.5452 OW      332     333     0       0       -0.834  
-332     HW      TIP3    0       5.0187  14.9594 21.0492 HW      331     0       0       0       0.417   
-333     HW      TIP3    0       5.0187  14.9594 20.0412 HW      331     0       0       0       0.417   
-334     OW      TIP3    0       4.2597  14.9594 23.6285 OW      335     336     0       0       -0.834  
-335     HW      TIP3    0       5.0187  14.9594 24.1325 HW      334     0       0       0       0.417   
-336     HW      TIP3    0       5.0187  14.9594 23.1245 HW      334     0       0       0       0.417   
-337     OW      TIP3    0       4.2597  14.9594 26.7117 OW      338     339     0       0       -0.834  
-338     HW      TIP3    0       5.0187  14.9594 27.2157 HW      337     0       0       0       0.417   
-339     HW      TIP3    0       5.0187  14.9594 26.2077 HW      337     0       0       0       0.417   
-340     OW      TIP3    0       4.2597  14.9594 29.795  OW      341     342     0       0       -0.834  
-341     HW      TIP3    0       5.0187  14.9594 30.299  HW      340     0       0       0       0.417   
-342     HW      TIP3    0       5.0187  14.9594 29.291  HW      340     0       0       0       0.417   
-343     OW      TIP3    0       4.2597  14.9594 32.8783 OW      344     345     0       0       -0.834  
-344     HW      TIP3    0       5.0187  14.9594 33.3823 HW      343     0       0       0       0.417   
-345     HW      TIP3    0       5.0187  14.9594 32.3743 HW      343     0       0       0       0.417   
-346     OW      TIP3    0       7.0995  1.66216 2.04563 OW      347     348     0       0       -0.834  
-347     HW      TIP3    0       7.8585  1.66216 2.54963 HW      346     0       0       0       0.417   
-348     HW      TIP3    0       7.8585  1.66216 1.54163 HW      346     0       0       0       0.417   
-349     OW      TIP3    0       7.0995  1.66216 5.1289  OW      350     351     0       0       -0.834  
-350     HW      TIP3    0       7.8585  1.66216 5.6329  HW      349     0       0       0       0.417   
-351     HW      TIP3    0       7.8585  1.66216 4.6249  HW      349     0       0       0       0.417   
-352     OW      TIP3    0       7.0995  1.66216 8.21216 OW      353     354     0       0       -0.834  
-353     HW      TIP3    0       7.8585  1.66216 8.71616 HW      352     0       0       0       0.417   
-354     HW      TIP3    0       7.8585  1.66216 7.70816 HW      352     0       0       0       0.417   
-355     OW      TIP3    0       7.0995  1.66216 11.2954 OW      356     357     0       0       -0.834  
-356     HW      TIP3    0       7.8585  1.66216 11.7994 HW      355     0       0       0       0.417   
-357     HW      TIP3    0       7.8585  1.66216 10.7914 HW      355     0       0       0       0.417   
-358     OW      TIP3    0       7.0995  1.66216 14.3787 OW      359     360     0       0       -0.834  
-359     HW      TIP3    0       7.8585  1.66216 14.8827 HW      358     0       0       0       0.417   
-360     HW      TIP3    0       7.8585  1.66216 13.8747 HW      358     0       0       0       0.417   
-361     OW      TIP3    0       7.0995  1.66216 17.4619 OW      362     363     0       0       -0.834  
-362     HW      TIP3    0       7.8585  1.66216 17.966  HW      361     0       0       0       0.417   
-363     HW      TIP3    0       7.8585  1.66216 16.958  HW      361     0       0       0       0.417   
-364     OW      TIP3    0       7.0995  1.66216 20.5452 OW      365     366     0       0       -0.834  
-365     HW      TIP3    0       7.8585  1.66216 21.0492 HW      364     0       0       0       0.417   
-366     HW      TIP3    0       7.8585  1.66216 20.0412 HW      364     0       0       0       0.417   
-367     OW      TIP3    0       7.0995  1.66216 23.6285 OW      368     369     0       0       -0.834  
-368     HW      TIP3    0       7.8585  1.66216 24.1325 HW      367     0       0       0       0.417   
-369     HW      TIP3    0       7.8585  1.66216 23.1245 HW      367     0       0       0       0.417   
-370     OW      TIP3    0       7.0995  1.66216 26.7117 OW      371     372     0       0       -0.834  
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-372     HW      TIP3    0       7.8585  1.66216 26.2077 HW      370     0       0       0       0.417   
-373     OW      TIP3    0       7.0995  1.66216 29.795  OW      374     375     0       0       -0.834  
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-375     HW      TIP3    0       7.8585  1.66216 29.291  HW      373     0       0       0       0.417   
-376     OW      TIP3    0       7.0995  1.66216 32.8783 OW      377     378     0       0       -0.834  
-377     HW      TIP3    0       7.8585  1.66216 33.3823 HW      376     0       0       0       0.417   
-378     HW      TIP3    0       7.8585  1.66216 32.3743 HW      376     0       0       0       0.417   
-379     OW      TIP3    0       7.0995  4.98648 2.04563 OW      380     381     0       0       -0.834  
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-381     HW      TIP3    0       7.8585  4.98648 1.54163 HW      379     0       0       0       0.417   
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-384     HW      TIP3    0       7.8585  4.98648 4.6249  HW      382     0       0       0       0.417   
-385     OW      TIP3    0       7.0995  4.98648 11.2954 OW      386     387     0       0       -0.834  
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-389     HW      TIP3    0       7.8585  4.98648 33.3823 HW      388     0       0       0       0.417   
-390     HW      TIP3    0       7.8585  4.98648 32.3743 HW      388     0       0       0       0.417   
-391     OW      TIP3    0       7.0995  8.3108  2.04563 OW      392     393     0       0       -0.834  
-392     HW      TIP3    0       7.8585  8.3108  2.54963 HW      391     0       0       0       0.417   
-393     HW      TIP3    0       7.8585  8.3108  1.54163 HW      391     0       0       0       0.417   
-394     OW      TIP3    0       7.0995  8.3108  32.8783 OW      395     396     0       0       -0.834  
-395     HW      TIP3    0       7.8585  8.3108  33.3823 HW      394     0       0       0       0.417   
-396     HW      TIP3    0       7.8585  8.3108  32.3743 HW      394     0       0       0       0.417   
-397     OW      TIP3    0       7.0995  11.6351 2.04563 OW      398     399     0       0       -0.834  
-398     HW      TIP3    0       7.8585  11.6351 2.54963 HW      397     0       0       0       0.417   
-399     HW      TIP3    0       7.8585  11.6351 1.54163 HW      397     0       0       0       0.417   
-400     OW      TIP3    0       7.0995  11.6351 20.5452 OW      401     402     0       0       -0.834  
-401     HW      TIP3    0       7.8585  11.6351 21.0492 HW      400     0       0       0       0.417   
-402     HW      TIP3    0       7.8585  11.6351 20.0412 HW      400     0       0       0       0.417   
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-405     HW      TIP3    0       7.8585  11.6351 23.1245 HW      403     0       0       0       0.417   
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-408     HW      TIP3    0       7.8585  11.6351 29.291  HW      406     0       0       0       0.417   
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-411     HW      TIP3    0       7.8585  11.6351 32.3743 HW      409     0       0       0       0.417   
-412     OW      TIP3    0       7.0995  14.9594 2.04563 OW      413     414     0       0       -0.834  
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-414     HW      TIP3    0       7.8585  14.9594 1.54163 HW      412     0       0       0       0.417   
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-419     HW      TIP3    0       7.8585  14.9594 8.71616 HW      418     0       0       0       0.417   
-420     HW      TIP3    0       7.8585  14.9594 7.70816 HW      418     0       0       0       0.417   
-421     OW      TIP3    0       7.0995  14.9594 11.2954 OW      422     423     0       0       -0.834  
-422     HW      TIP3    0       7.8585  14.9594 11.7994 HW      421     0       0       0       0.417   
-423     HW      TIP3    0       7.8585  14.9594 10.7914 HW      421     0       0       0       0.417   
-424     OW      TIP3    0       7.0995  14.9594 14.3787 OW      425     426     0       0       -0.834  
-425     HW      TIP3    0       7.8585  14.9594 14.8827 HW      424     0       0       0       0.417   
-426     HW      TIP3    0       7.8585  14.9594 13.8747 HW      424     0       0       0       0.417   
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-429     HW      TIP3    0       7.8585  14.9594 16.958  HW      427     0       0       0       0.417   
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-431     HW      TIP3    0       7.8585  14.9594 21.0492 HW      430     0       0       0       0.417   
-432     HW      TIP3    0       7.8585  14.9594 20.0412 HW      430     0       0       0       0.417   
-433     OW      TIP3    0       7.0995  14.9594 23.6285 OW      434     435     0       0       -0.834  
-434     HW      TIP3    0       7.8585  14.9594 24.1325 HW      433     0       0       0       0.417   
-435     HW      TIP3    0       7.8585  14.9594 23.1245 HW      433     0       0       0       0.417   
-436     OW      TIP3    0       7.0995  14.9594 26.7117 OW      437     438     0       0       -0.834  
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-438     HW      TIP3    0       7.8585  14.9594 26.2077 HW      436     0       0       0       0.417   
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-440     HW      TIP3    0       7.8585  14.9594 30.299  HW      439     0       0       0       0.417   
-441     HW      TIP3    0       7.8585  14.9594 29.291  HW      439     0       0       0       0.417   
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-444     HW      TIP3    0       7.8585  14.9594 32.3743 HW      442     0       0       0       0.417   
-445     OW      TIP3    0       9.9393  1.66216 2.04563 OW      446     447     0       0       -0.834  
-446     HW      TIP3    0       10.6983 1.66216 2.54963 HW      445     0       0       0       0.417   
-447     HW      TIP3    0       10.6983 1.66216 1.54163 HW      445     0       0       0       0.417   
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-450     HW      TIP3    0       10.6983 1.66216 4.6249  HW      448     0       0       0       0.417   
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-453     HW      TIP3    0       10.6983 1.66216 7.70816 HW      451     0       0       0       0.417   
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-456     HW      TIP3    0       10.6983 1.66216 10.7914 HW      454     0       0       0       0.417   
-457     OW      TIP3    0       9.9393  1.66216 14.3787 OW      458     459     0       0       -0.834  
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-459     HW      TIP3    0       10.6983 1.66216 13.8747 HW      457     0       0       0       0.417   
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-471     HW      TIP3    0       10.6983 1.66216 26.2077 HW      469     0       0       0       0.417   
-472     OW      TIP3    0       9.9393  1.66216 29.795  OW      473     474     0       0       -0.834  
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-474     HW      TIP3    0       10.6983 1.66216 29.291  HW      472     0       0       0       0.417   
-475     OW      TIP3    0       9.9393  1.66216 32.8783 OW      476     477     0       0       -0.834  
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-477     HW      TIP3    0       10.6983 1.66216 32.3743 HW      475     0       0       0       0.417   
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-479     HW      TIP3    0       10.6983 4.98648 2.54963 HW      478     0       0       0       0.417   
-480     HW      TIP3    0       10.6983 4.98648 1.54163 HW      478     0       0       0       0.417   
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-482     HW      TIP3    0       10.6983 4.98648 5.6329  HW      481     0       0       0       0.417   
-483     HW      TIP3    0       10.6983 4.98648 4.6249  HW      481     0       0       0       0.417   
-484     OW      TIP3    0       9.9393  4.98648 8.21216 OW      485     486     0       0       -0.834  
-485     HW      TIP3    0       10.6983 4.98648 8.71616 HW      484     0       0       0       0.417   
-486     HW      TIP3    0       10.6983 4.98648 7.70816 HW      484     0       0       0       0.417   
-487     OW      TIP3    0       9.9393  4.98648 11.2954 OW      488     489     0       0       -0.834  
-488     HW      TIP3    0       10.6983 4.98648 11.7994 HW      487     0       0       0       0.417   
-489     HW      TIP3    0       10.6983 4.98648 10.7914 HW      487     0       0       0       0.417   
-490     OW      TIP3    0       9.9393  4.98648 17.4619 OW      491     492     0       0       -0.834  
-491     HW      TIP3    0       10.6983 4.98648 17.966  HW      490     0       0       0       0.417   
-492     HW      TIP3    0       10.6983 4.98648 16.958  HW      490     0       0       0       0.417   
-493     OW      TIP3    0       9.9393  4.98648 32.8783 OW      494     495     0       0       -0.834  
-494     HW      TIP3    0       10.6983 4.98648 33.3823 HW      493     0       0       0       0.417   
-495     HW      TIP3    0       10.6983 4.98648 32.3743 HW      493     0       0       0       0.417   
-496     OW      TIP3    0       9.9393  8.3108  2.04563 OW      497     498     0       0       -0.834  
-497     HW      TIP3    0       10.6983 8.3108  2.54963 HW      496     0       0       0       0.417   
-498     HW      TIP3    0       10.6983 8.3108  1.54163 HW      496     0       0       0       0.417   
-499     OW      TIP3    0       9.9393  8.3108  32.8783 OW      500     501     0       0       -0.834  
-500     HW      TIP3    0       10.6983 8.3108  33.3823 HW      499     0       0       0       0.417   
-501     HW      TIP3    0       10.6983 8.3108  32.3743 HW      499     0       0       0       0.417   
-502     OW      TIP3    0       9.9393  11.6351 2.04563 OW      503     504     0       0       -0.834  
-503     HW      TIP3    0       10.6983 11.6351 2.54963 HW      502     0       0       0       0.417   
-504     HW      TIP3    0       10.6983 11.6351 1.54163 HW      502     0       0       0       0.417   
-505     OW      TIP3    0       9.9393  11.6351 14.3787 OW      506     507     0       0       -0.834  
-506     HW      TIP3    0       10.6983 11.6351 14.8827 HW      505     0       0       0       0.417   
-507     HW      TIP3    0       10.6983 11.6351 13.8747 HW      505     0       0       0       0.417   
-508     OW      TIP3    0       9.9393  11.6351 17.4619 OW      509     510     0       0       -0.834  
-509     HW      TIP3    0       10.6983 11.6351 17.966  HW      508     0       0       0       0.417   
-510     HW      TIP3    0       10.6983 11.6351 16.958  HW      508     0       0       0       0.417   
-511     OW      TIP3    0       9.9393  11.6351 20.5452 OW      512     513     0       0       -0.834  
-512     HW      TIP3    0       10.6983 11.6351 21.0492 HW      511     0       0       0       0.417   
-513     HW      TIP3    0       10.6983 11.6351 20.0412 HW      511     0       0       0       0.417   
-514     OW      TIP3    0       9.9393  11.6351 23.6285 OW      515     516     0       0       -0.834  
-515     HW      TIP3    0       10.6983 11.6351 24.1325 HW      514     0       0       0       0.417   
-516     HW      TIP3    0       10.6983 11.6351 23.1245 HW      514     0       0       0       0.417   
-517     OW      TIP3    0       9.9393  11.6351 26.7117 OW      518     519     0       0       -0.834  
-518     HW      TIP3    0       10.6983 11.6351 27.2157 HW      517     0       0       0       0.417   
-519     HW      TIP3    0       10.6983 11.6351 26.2077 HW      517     0       0       0       0.417   
-520     OW      TIP3    0       9.9393  11.6351 29.795  OW      521     522     0       0       -0.834  
-521     HW      TIP3    0       10.6983 11.6351 30.299  HW      520     0       0       0       0.417   
-522     HW      TIP3    0       10.6983 11.6351 29.291  HW      520     0       0       0       0.417   
-523     OW      TIP3    0       9.9393  11.6351 32.8783 OW      524     525     0       0       -0.834  
-524     HW      TIP3    0       10.6983 11.6351 33.3823 HW      523     0       0       0       0.417   
-525     HW      TIP3    0       10.6983 11.6351 32.3743 HW      523     0       0       0       0.417   
-526     OW      TIP3    0       9.9393  14.9594 2.04563 OW      527     528     0       0       -0.834  
-527     HW      TIP3    0       10.6983 14.9594 2.54963 HW      526     0       0       0       0.417   
-528     HW      TIP3    0       10.6983 14.9594 1.54163 HW      526     0       0       0       0.417   
-529     OW      TIP3    0       9.9393  14.9594 5.1289  OW      530     531     0       0       -0.834  
-530     HW      TIP3    0       10.6983 14.9594 5.6329  HW      529     0       0       0       0.417   
-531     HW      TIP3    0       10.6983 14.9594 4.6249  HW      529     0       0       0       0.417   
-532     OW      TIP3    0       9.9393  14.9594 8.21216 OW      533     534     0       0       -0.834  
-533     HW      TIP3    0       10.6983 14.9594 8.71616 HW      532     0       0       0       0.417   
-534     HW      TIP3    0       10.6983 14.9594 7.70816 HW      532     0       0       0       0.417   
-535     OW      TIP3    0       9.9393  14.9594 11.2954 OW      536     537     0       0       -0.834  
-536     HW      TIP3    0       10.6983 14.9594 11.7994 HW      535     0       0       0       0.417   
-537     HW      TIP3    0       10.6983 14.9594 10.7914 HW      535     0       0       0       0.417   
-538     OW      TIP3    0       9.9393  14.9594 14.3787 OW      539     540     0       0       -0.834  
-539     HW      TIP3    0       10.6983 14.9594 14.8827 HW      538     0       0       0       0.417   
-540     HW      TIP3    0       10.6983 14.9594 13.8747 HW      538     0       0       0       0.417   
-541     OW      TIP3    0       9.9393  14.9594 17.4619 OW      542     543     0       0       -0.834  
-542     HW      TIP3    0       10.6983 14.9594 17.966  HW      541     0       0       0       0.417   
-543     HW      TIP3    0       10.6983 14.9594 16.958  HW      541     0       0       0       0.417   
-544     OW      TIP3    0       9.9393  14.9594 20.5452 OW      545     546     0       0       -0.834  
-545     HW      TIP3    0       10.6983 14.9594 21.0492 HW      544     0       0       0       0.417   
-546     HW      TIP3    0       10.6983 14.9594 20.0412 HW      544     0       0       0       0.417   
-547     OW      TIP3    0       9.9393  14.9594 23.6285 OW      548     549     0       0       -0.834  
-548     HW      TIP3    0       10.6983 14.9594 24.1325 HW      547     0       0       0       0.417   
-549     HW      TIP3    0       10.6983 14.9594 23.1245 HW      547     0       0       0       0.417   
-550     OW      TIP3    0       9.9393  14.9594 26.7117 OW      551     552     0       0       -0.834  
-551     HW      TIP3    0       10.6983 14.9594 27.2157 HW      550     0       0       0       0.417   
-552     HW      TIP3    0       10.6983 14.9594 26.2077 HW      550     0       0       0       0.417   
-553     OW      TIP3    0       9.9393  14.9594 29.795  OW      554     555     0       0       -0.834  
-554     HW      TIP3    0       10.6983 14.9594 30.299  HW      553     0       0       0       0.417   
-555     HW      TIP3    0       10.6983 14.9594 29.291  HW      553     0       0       0       0.417   
-556     OW      TIP3    0       9.9393  14.9594 32.8783 OW      557     558     0       0       -0.834  
-557     HW      TIP3    0       10.6983 14.9594 33.3823 HW      556     0       0       0       0.417   
-558     HW      TIP3    0       10.6983 14.9594 32.3743 HW      556     0       0       0       0.417   
-559     OW      TIP3    0       12.7791 1.66216 2.04563 OW      560     561     0       0       -0.834  
-560     HW      TIP3    0       13.5381 1.66216 2.54963 HW      559     0       0       0       0.417   
-561     HW      TIP3    0       13.5381 1.66216 1.54163 HW      559     0       0       0       0.417   
-562     OW      TIP3    0       12.7791 1.66216 5.1289  OW      563     564     0       0       -0.834  
-563     HW      TIP3    0       13.5381 1.66216 5.6329  HW      562     0       0       0       0.417   
-564     HW      TIP3    0       13.5381 1.66216 4.6249  HW      562     0       0       0       0.417   
-565     OW      TIP3    0       12.7791 1.66216 8.21216 OW      566     567     0       0       -0.834  
-566     HW      TIP3    0       13.5381 1.66216 8.71616 HW      565     0       0       0       0.417   
-567     HW      TIP3    0       13.5381 1.66216 7.70816 HW      565     0       0       0       0.417   
-568     OW      TIP3    0       12.7791 1.66216 11.2954 OW      569     570     0       0       -0.834  
-569     HW      TIP3    0       13.5381 1.66216 11.7994 HW      568     0       0       0       0.417   
-570     HW      TIP3    0       13.5381 1.66216 10.7914 HW      568     0       0       0       0.417   
-571     OW      TIP3    0       12.7791 1.66216 14.3787 OW      572     573     0       0       -0.834  
-572     HW      TIP3    0       13.5381 1.66216 14.8827 HW      571     0       0       0       0.417   
-573     HW      TIP3    0       13.5381 1.66216 13.8747 HW      571     0       0       0       0.417   
-574     OW      TIP3    0       12.7791 1.66216 17.4619 OW      575     576     0       0       -0.834  
-575     HW      TIP3    0       13.5381 1.66216 17.966  HW      574     0       0       0       0.417   
-576     HW      TIP3    0       13.5381 1.66216 16.958  HW      574     0       0       0       0.417   
-577     OW      TIP3    0       12.7791 1.66216 20.5452 OW      578     579     0       0       -0.834  
-578     HW      TIP3    0       13.5381 1.66216 21.0492 HW      577     0       0       0       0.417   
-579     HW      TIP3    0       13.5381 1.66216 20.0412 HW      577     0       0       0       0.417   
-580     OW      TIP3    0       12.7791 1.66216 23.6285 OW      581     582     0       0       -0.834  
-581     HW      TIP3    0       13.5381 1.66216 24.1325 HW      580     0       0       0       0.417   
-582     HW      TIP3    0       13.5381 1.66216 23.1245 HW      580     0       0       0       0.417   
-583     OW      TIP3    0       12.7791 1.66216 26.7117 OW      584     585     0       0       -0.834  
-584     HW      TIP3    0       13.5381 1.66216 27.2157 HW      583     0       0       0       0.417   
-585     HW      TIP3    0       13.5381 1.66216 26.2077 HW      583     0       0       0       0.417   
-586     OW      TIP3    0       12.7791 1.66216 29.795  OW      587     588     0       0       -0.834  
-587     HW      TIP3    0       13.5381 1.66216 30.299  HW      586     0       0       0       0.417   
-588     HW      TIP3    0       13.5381 1.66216 29.291  HW      586     0       0       0       0.417   
-589     OW      TIP3    0       12.7791 1.66216 32.8783 OW      590     591     0       0       -0.834  
-590     HW      TIP3    0       13.5381 1.66216 33.3823 HW      589     0       0       0       0.417   
-591     HW      TIP3    0       13.5381 1.66216 32.3743 HW      589     0       0       0       0.417   
-592     OW      TIP3    0       12.7791 4.98648 2.04563 OW      593     594     0       0       -0.834  
-593     HW      TIP3    0       13.5381 4.98648 2.54963 HW      592     0       0       0       0.417   
-594     HW      TIP3    0       13.5381 4.98648 1.54163 HW      592     0       0       0       0.417   
-595     OW      TIP3    0       12.7791 4.98648 5.1289  OW      596     597     0       0       -0.834  
-596     HW      TIP3    0       13.5381 4.98648 5.6329  HW      595     0       0       0       0.417   
-597     HW      TIP3    0       13.5381 4.98648 4.6249  HW      595     0       0       0       0.417   
-598     OW      TIP3    0       12.7791 4.98648 8.21216 OW      599     600     0       0       -0.834  
-599     HW      TIP3    0       13.5381 4.98648 8.71616 HW      598     0       0       0       0.417   
-600     HW      TIP3    0       13.5381 4.98648 7.70816 HW      598     0       0       0       0.417   
-601     OW      TIP3    0       12.7791 4.98648 11.2954 OW      602     603     0       0       -0.834  
-602     HW      TIP3    0       13.5381 4.98648 11.7994 HW      601     0       0       0       0.417   
-603     HW      TIP3    0       13.5381 4.98648 10.7914 HW      601     0       0       0       0.417   
-604     OW      TIP3    0       12.7791 4.98648 14.3787 OW      605     606     0       0       -0.834  
-605     HW      TIP3    0       13.5381 4.98648 14.8827 HW      604     0       0       0       0.417   
-606     HW      TIP3    0       13.5381 4.98648 13.8747 HW      604     0       0       0       0.417   
-607     OW      TIP3    0       12.7791 4.98648 17.4619 OW      608     609     0       0       -0.834  
-608     HW      TIP3    0       13.5381 4.98648 17.966  HW      607     0       0       0       0.417   
-609     HW      TIP3    0       13.5381 4.98648 16.958  HW      607     0       0       0       0.417   
-610     OW      TIP3    0       12.7791 4.98648 20.5452 OW      611     612     0       0       -0.834  
-611     HW      TIP3    0       13.5381 4.98648 21.0492 HW      610     0       0       0       0.417   
-612     HW      TIP3    0       13.5381 4.98648 20.0412 HW      610     0       0       0       0.417   
-613     OW      TIP3    0       12.7791 4.98648 23.6285 OW      614     615     0       0       -0.834  
-614     HW      TIP3    0       13.5381 4.98648 24.1325 HW      613     0       0       0       0.417   
-615     HW      TIP3    0       13.5381 4.98648 23.1245 HW      613     0       0       0       0.417   
-616     OW      TIP3    0       12.7791 4.98648 26.7117 OW      617     618     0       0       -0.834  
-617     HW      TIP3    0       13.5381 4.98648 27.2157 HW      616     0       0       0       0.417   
-618     HW      TIP3    0       13.5381 4.98648 26.2077 HW      616     0       0       0       0.417   
-619     OW      TIP3    0       12.7791 4.98648 29.795  OW      620     621     0       0       -0.834  
-620     HW      TIP3    0       13.5381 4.98648 30.299  HW      619     0       0       0       0.417   
-621     HW      TIP3    0       13.5381 4.98648 29.291  HW      619     0       0       0       0.417   
-622     OW      TIP3    0       12.7791 4.98648 32.8783 OW      623     624     0       0       -0.834  
-623     HW      TIP3    0       13.5381 4.98648 33.3823 HW      622     0       0       0       0.417   
-624     HW      TIP3    0       13.5381 4.98648 32.3743 HW      622     0       0       0       0.417   
-625     OW      TIP3    0       12.7791 8.3108  2.04563 OW      626     627     0       0       -0.834  
-626     HW      TIP3    0       13.5381 8.3108  2.54963 HW      625     0       0       0       0.417   
-627     HW      TIP3    0       13.5381 8.3108  1.54163 HW      625     0       0       0       0.417   
-628     OW      TIP3    0       12.7791 8.3108  5.1289  OW      629     630     0       0       -0.834  
-629     HW      TIP3    0       13.5381 8.3108  5.6329  HW      628     0       0       0       0.417   
-630     HW      TIP3    0       13.5381 8.3108  4.6249  HW      628     0       0       0       0.417   
-631     OW      TIP3    0       12.7791 8.3108  8.21216 OW      632     633     0       0       -0.834  
-632     HW      TIP3    0       13.5381 8.3108  8.71616 HW      631     0       0       0       0.417   
-633     HW      TIP3    0       13.5381 8.3108  7.70816 HW      631     0       0       0       0.417   
-634     OW      TIP3    0       12.7791 8.3108  11.2954 OW      635     636     0       0       -0.834  
-635     HW      TIP3    0       13.5381 8.3108  11.7994 HW      634     0       0       0       0.417   
-636     HW      TIP3    0       13.5381 8.3108  10.7914 HW      634     0       0       0       0.417   
-637     OW      TIP3    0       12.7791 8.3108  14.3787 OW      638     639     0       0       -0.834  
-638     HW      TIP3    0       13.5381 8.3108  14.8827 HW      637     0       0       0       0.417   
-639     HW      TIP3    0       13.5381 8.3108  13.8747 HW      637     0       0       0       0.417   
-640     OW      TIP3    0       12.7791 8.3108  17.4619 OW      641     642     0       0       -0.834  
-641     HW      TIP3    0       13.5381 8.3108  17.966  HW      640     0       0       0       0.417   
-642     HW      TIP3    0       13.5381 8.3108  16.958  HW      640     0       0       0       0.417   
-643     OW      TIP3    0       12.7791 8.3108  20.5452 OW      644     645     0       0       -0.834  
-644     HW      TIP3    0       13.5381 8.3108  21.0492 HW      643     0       0       0       0.417   
-645     HW      TIP3    0       13.5381 8.3108  20.0412 HW      643     0       0       0       0.417   
-646     OW      TIP3    0       12.7791 8.3108  23.6285 OW      647     648     0       0       -0.834  
-647     HW      TIP3    0       13.5381 8.3108  24.1325 HW      646     0       0       0       0.417   
-648     HW      TIP3    0       13.5381 8.3108  23.1245 HW      646     0       0       0       0.417   
-649     OW      TIP3    0       12.7791 8.3108  26.7117 OW      650     651     0       0       -0.834  
-650     HW      TIP3    0       13.5381 8.3108  27.2157 HW      649     0       0       0       0.417   
-651     HW      TIP3    0       13.5381 8.3108  26.2077 HW      649     0       0       0       0.417   
-652     OW      TIP3    0       12.7791 8.3108  29.795  OW      653     654     0       0       -0.834  
-653     HW      TIP3    0       13.5381 8.3108  30.299  HW      652     0       0       0       0.417   
-654     HW      TIP3    0       13.5381 8.3108  29.291  HW      652     0       0       0       0.417   
-655     OW      TIP3    0       12.7791 8.3108  32.8783 OW      656     657     0       0       -0.834  
-656     HW      TIP3    0       13.5381 8.3108  33.3823 HW      655     0       0       0       0.417   
-657     HW      TIP3    0       13.5381 8.3108  32.3743 HW      655     0       0       0       0.417   
-658     OW      TIP3    0       12.7791 11.6351 2.04563 OW      659     660     0       0       -0.834  
-659     HW      TIP3    0       13.5381 11.6351 2.54963 HW      658     0       0       0       0.417   
-660     HW      TIP3    0       13.5381 11.6351 1.54163 HW      658     0       0       0       0.417   
-661     OW      TIP3    0       12.7791 11.6351 5.1289  OW      662     663     0       0       -0.834  
-662     HW      TIP3    0       13.5381 11.6351 5.6329  HW      661     0       0       0       0.417   
-663     HW      TIP3    0       13.5381 11.6351 4.6249  HW      661     0       0       0       0.417   
-664     OW      TIP3    0       12.7791 11.6351 8.21216 OW      665     666     0       0       -0.834  
-665     HW      TIP3    0       13.5381 11.6351 8.71616 HW      664     0       0       0       0.417   
-666     HW      TIP3    0       13.5381 11.6351 7.70816 HW      664     0       0       0       0.417   
-667     OW      TIP3    0       12.7791 11.6351 11.2954 OW      668     669     0       0       -0.834  
-668     HW      TIP3    0       13.5381 11.6351 11.7994 HW      667     0       0       0       0.417   
-669     HW      TIP3    0       13.5381 11.6351 10.7914 HW      667     0       0       0       0.417   
-670     OW      TIP3    0       12.7791 11.6351 14.3787 OW      671     672     0       0       -0.834  
-671     HW      TIP3    0       13.5381 11.6351 14.8827 HW      670     0       0       0       0.417   
-672     HW      TIP3    0       13.5381 11.6351 13.8747 HW      670     0       0       0       0.417   
-673     OW      TIP3    0       12.7791 11.6351 17.4619 OW      674     675     0       0       -0.834  
-674     HW      TIP3    0       13.5381 11.6351 17.966  HW      673     0       0       0       0.417   
-675     HW      TIP3    0       13.5381 11.6351 16.958  HW      673     0       0       0       0.417   
-676     OW      TIP3    0       12.7791 11.6351 20.5452 OW      677     678     0       0       -0.834  
-677     HW      TIP3    0       13.5381 11.6351 21.0492 HW      676     0       0       0       0.417   
-678     HW      TIP3    0       13.5381 11.6351 20.0412 HW      676     0       0       0       0.417   
-679     OW      TIP3    0       12.7791 11.6351 23.6285 OW      680     681     0       0       -0.834  
-680     HW      TIP3    0       13.5381 11.6351 24.1325 HW      679     0       0       0       0.417   
-681     HW      TIP3    0       13.5381 11.6351 23.1245 HW      679     0       0       0       0.417   
-682     OW      TIP3    0       12.7791 11.6351 26.7117 OW      683     684     0       0       -0.834  
-683     HW      TIP3    0       13.5381 11.6351 27.2157 HW      682     0       0       0       0.417   
-684     HW      TIP3    0       13.5381 11.6351 26.2077 HW      682     0       0       0       0.417   
-685     OW      TIP3    0       12.7791 11.6351 29.795  OW      686     687     0       0       -0.834  
-686     HW      TIP3    0       13.5381 11.6351 30.299  HW      685     0       0       0       0.417   
-687     HW      TIP3    0       13.5381 11.6351 29.291  HW      685     0       0       0       0.417   
-688     OW      TIP3    0       12.7791 11.6351 32.8783 OW      689     690     0       0       -0.834  
-689     HW      TIP3    0       13.5381 11.6351 33.3823 HW      688     0       0       0       0.417   
-690     HW      TIP3    0       13.5381 11.6351 32.3743 HW      688     0       0       0       0.417   
-691     OW      TIP3    0       12.7791 14.9594 2.04563 OW      692     693     0       0       -0.834  
-692     HW      TIP3    0       13.5381 14.9594 2.54963 HW      691     0       0       0       0.417   
-693     HW      TIP3    0       13.5381 14.9594 1.54163 HW      691     0       0       0       0.417   
-694     OW      TIP3    0       12.7791 14.9594 5.1289  OW      695     696     0       0       -0.834  
-695     HW      TIP3    0       13.5381 14.9594 5.6329  HW      694     0       0       0       0.417   
-696     HW      TIP3    0       13.5381 14.9594 4.6249  HW      694     0       0       0       0.417   
-697     OW      TIP3    0       12.7791 14.9594 8.21216 OW      698     699     0       0       -0.834  
-698     HW      TIP3    0       13.5381 14.9594 8.71616 HW      697     0       0       0       0.417   
-699     HW      TIP3    0       13.5381 14.9594 7.70816 HW      697     0       0       0       0.417   
-700     OW      TIP3    0       12.7791 14.9594 11.2954 OW      701     702     0       0       -0.834  
-701     HW      TIP3    0       13.5381 14.9594 11.7994 HW      700     0       0       0       0.417   
-702     HW      TIP3    0       13.5381 14.9594 10.7914 HW      700     0       0       0       0.417   
-703     OW      TIP3    0       12.7791 14.9594 14.3787 OW      704     705     0       0       -0.834  
-704     HW      TIP3    0       13.5381 14.9594 14.8827 HW      703     0       0       0       0.417   
-705     HW      TIP3    0       13.5381 14.9594 13.8747 HW      703     0       0       0       0.417   
-706     OW      TIP3    0       12.7791 14.9594 17.4619 OW      707     708     0       0       -0.834  
-707     HW      TIP3    0       13.5381 14.9594 17.966  HW      706     0       0       0       0.417   
-708     HW      TIP3    0       13.5381 14.9594 16.958  HW      706     0       0       0       0.417   
-709     OW      TIP3    0       12.7791 14.9594 20.5452 OW      710     711     0       0       -0.834  
-710     HW      TIP3    0       13.5381 14.9594 21.0492 HW      709     0       0       0       0.417   
-711     HW      TIP3    0       13.5381 14.9594 20.0412 HW      709     0       0       0       0.417   
-712     OW      TIP3    0       12.7791 14.9594 23.6285 OW      713     714     0       0       -0.834  
-713     HW      TIP3    0       13.5381 14.9594 24.1325 HW      712     0       0       0       0.417   
-714     HW      TIP3    0       13.5381 14.9594 23.1245 HW      712     0       0       0       0.417   
-715     OW      TIP3    0       12.7791 14.9594 26.7117 OW      716     717     0       0       -0.834  
-716     HW      TIP3    0       13.5381 14.9594 27.2157 HW      715     0       0       0       0.417   
-717     HW      TIP3    0       13.5381 14.9594 26.2077 HW      715     0       0       0       0.417   
-718     OW      TIP3    0       12.7791 14.9594 29.795  OW      719     720     0       0       -0.834  
-719     HW      TIP3    0       13.5381 14.9594 30.299  HW      718     0       0       0       0.417   
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-721     OW      TIP3    0       12.7791 14.9594 32.8783 OW      722     723     0       0       -0.834  
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+610     OW      TIP3    0       12.7791 4.98648 20.54521364     OW      611     612     0       0       -0.834  
+611     HW      TIP3    0       13.5381 4.98648 21.04921364     HW      610     0       0       0       0.417   
+612     HW      TIP3    0       13.5381 4.98648 20.04121364     HW      610     0       0       0       0.417   
+613     OW      TIP3    0       12.7791 4.98648 23.62847727     OW      614     615     0       0       -0.834  
+614     HW      TIP3    0       13.5381 4.98648 24.13247727     HW      613     0       0       0       0.417   
+615     HW      TIP3    0       13.5381 4.98648 23.12447727     HW      613     0       0       0       0.417   
+616     OW      TIP3    0       12.7791 4.98648 26.71174091     OW      617     618     0       0       -0.834  
+617     HW      TIP3    0       13.5381 4.98648 27.21574091     HW      616     0       0       0       0.417   
+618     HW      TIP3    0       13.5381 4.98648 26.20774091     HW      616     0       0       0       0.417   
+619     OW      TIP3    0       12.7791 4.98648 29.79500455     OW      620     621     0       0       -0.834  
+620     HW      TIP3    0       13.5381 4.98648 30.29900455     HW      619     0       0       0       0.417   
+621     HW      TIP3    0       13.5381 4.98648 29.29100455     HW      619     0       0       0       0.417   
+622     OW      TIP3    0       12.7791 4.98648 32.87826818     OW      623     624     0       0       -0.834  
+623     HW      TIP3    0       13.5381 4.98648 33.38226818     HW      622     0       0       0       0.417   
+624     HW      TIP3    0       13.5381 4.98648 32.37426818     HW      622     0       0       0       0.417   
+625     OW      TIP3    0       12.7791 8.3108  2.045631818     OW      626     627     0       0       -0.834  
+626     HW      TIP3    0       13.5381 8.3108  2.549631818     HW      625     0       0       0       0.417   
+627     HW      TIP3    0       13.5381 8.3108  1.541631818     HW      625     0       0       0       0.417   
+628     OW      TIP3    0       12.7791 8.3108  5.128895455     OW      629     630     0       0       -0.834  
+629     HW      TIP3    0       13.5381 8.3108  5.632895455     HW      628     0       0       0       0.417   
+630     HW      TIP3    0       13.5381 8.3108  4.624895455     HW      628     0       0       0       0.417   
+631     OW      TIP3    0       12.7791 8.3108  8.212159091     OW      632     633     0       0       -0.834  
+632     HW      TIP3    0       13.5381 8.3108  8.716159091     HW      631     0       0       0       0.417   
+633     HW      TIP3    0       13.5381 8.3108  7.708159091     HW      631     0       0       0       0.417   
+634     OW      TIP3    0       12.7791 8.3108  11.29542273     OW      635     636     0       0       -0.834  
+635     HW      TIP3    0       13.5381 8.3108  11.79942273     HW      634     0       0       0       0.417   
+636     HW      TIP3    0       13.5381 8.3108  10.79142273     HW      634     0       0       0       0.417   
+637     OW      TIP3    0       12.7791 8.3108  14.37868636     OW      638     639     0       0       -0.834  
+638     HW      TIP3    0       13.5381 8.3108  14.88268636     HW      637     0       0       0       0.417   
+639     HW      TIP3    0       13.5381 8.3108  13.87468636     HW      637     0       0       0       0.417   
+640     OW      TIP3    0       12.7791 8.3108  17.46195        OW      641     642     0       0       -0.834  
+641     HW      TIP3    0       13.5381 8.3108  17.96595        HW      640     0       0       0       0.417   
+642     HW      TIP3    0       13.5381 8.3108  16.95795        HW      640     0       0       0       0.417   
+643     OW      TIP3    0       12.7791 8.3108  20.54521364     OW      644     645     0       0       -0.834  
+644     HW      TIP3    0       13.5381 8.3108  21.04921364     HW      643     0       0       0       0.417   
+645     HW      TIP3    0       13.5381 8.3108  20.04121364     HW      643     0       0       0       0.417   
+646     OW      TIP3    0       12.7791 8.3108  23.62847727     OW      647     648     0       0       -0.834  
+647     HW      TIP3    0       13.5381 8.3108  24.13247727     HW      646     0       0       0       0.417   
+648     HW      TIP3    0       13.5381 8.3108  23.12447727     HW      646     0       0       0       0.417   
+649     OW      TIP3    0       12.7791 8.3108  26.71174091     OW      650     651     0       0       -0.834  
+650     HW      TIP3    0       13.5381 8.3108  27.21574091     HW      649     0       0       0       0.417   
+651     HW      TIP3    0       13.5381 8.3108  26.20774091     HW      649     0       0       0       0.417   
+652     OW      TIP3    0       12.7791 8.3108  29.79500455     OW      653     654     0       0       -0.834  
+653     HW      TIP3    0       13.5381 8.3108  30.29900455     HW      652     0       0       0       0.417   
+654     HW      TIP3    0       13.5381 8.3108  29.29100455     HW      652     0       0       0       0.417   
+655     OW      TIP3    0       12.7791 8.3108  32.87826818     OW      656     657     0       0       -0.834  
+656     HW      TIP3    0       13.5381 8.3108  33.38226818     HW      655     0       0       0       0.417   
+657     HW      TIP3    0       13.5381 8.3108  32.37426818     HW      655     0       0       0       0.417   
+658     OW      TIP3    0       12.7791 11.63512        2.045631818     OW      659     660     0       0       -0.834  
+659     HW      TIP3    0       13.5381 11.63512        2.549631818     HW      658     0       0       0       0.417   
+660     HW      TIP3    0       13.5381 11.63512        1.541631818     HW      658     0       0       0       0.417   
+661     OW      TIP3    0       12.7791 11.63512        5.128895455     OW      662     663     0       0       -0.834  
+662     HW      TIP3    0       13.5381 11.63512        5.632895455     HW      661     0       0       0       0.417   
+663     HW      TIP3    0       13.5381 11.63512        4.624895455     HW      661     0       0       0       0.417   
+664     OW      TIP3    0       12.7791 11.63512        8.212159091     OW      665     666     0       0       -0.834  
+665     HW      TIP3    0       13.5381 11.63512        8.716159091     HW      664     0       0       0       0.417   
+666     HW      TIP3    0       13.5381 11.63512        7.708159091     HW      664     0       0       0       0.417   
+667     OW      TIP3    0       12.7791 11.63512        11.29542273     OW      668     669     0       0       -0.834  
+668     HW      TIP3    0       13.5381 11.63512        11.79942273     HW      667     0       0       0       0.417   
+669     HW      TIP3    0       13.5381 11.63512        10.79142273     HW      667     0       0       0       0.417   
+670     OW      TIP3    0       12.7791 11.63512        14.37868636     OW      671     672     0       0       -0.834  
+671     HW      TIP3    0       13.5381 11.63512        14.88268636     HW      670     0       0       0       0.417   
+672     HW      TIP3    0       13.5381 11.63512        13.87468636     HW      670     0       0       0       0.417   
+673     OW      TIP3    0       12.7791 11.63512        17.46195        OW      674     675     0       0       -0.834  
+674     HW      TIP3    0       13.5381 11.63512        17.96595        HW      673     0       0       0       0.417   
+675     HW      TIP3    0       13.5381 11.63512        16.95795        HW      673     0       0       0       0.417   
+676     OW      TIP3    0       12.7791 11.63512        20.54521364     OW      677     678     0       0       -0.834  
+677     HW      TIP3    0       13.5381 11.63512        21.04921364     HW      676     0       0       0       0.417   
+678     HW      TIP3    0       13.5381 11.63512        20.04121364     HW      676     0       0       0       0.417   
+679     OW      TIP3    0       12.7791 11.63512        23.62847727     OW      680     681     0       0       -0.834  
+680     HW      TIP3    0       13.5381 11.63512        24.13247727     HW      679     0       0       0       0.417   
+681     HW      TIP3    0       13.5381 11.63512        23.12447727     HW      679     0       0       0       0.417   
+682     OW      TIP3    0       12.7791 11.63512        26.71174091     OW      683     684     0       0       -0.834  
+683     HW      TIP3    0       13.5381 11.63512        27.21574091     HW      682     0       0       0       0.417   
+684     HW      TIP3    0       13.5381 11.63512        26.20774091     HW      682     0       0       0       0.417   
+685     OW      TIP3    0       12.7791 11.63512        29.79500455     OW      686     687     0       0       -0.834  
+686     HW      TIP3    0       13.5381 11.63512        30.29900455     HW      685     0       0       0       0.417   
+687     HW      TIP3    0       13.5381 11.63512        29.29100455     HW      685     0       0       0       0.417   
+688     OW      TIP3    0       12.7791 11.63512        32.87826818     OW      689     690     0       0       -0.834  
+689     HW      TIP3    0       13.5381 11.63512        33.38226818     HW      688     0       0       0       0.417   
+690     HW      TIP3    0       13.5381 11.63512        32.37426818     HW      688     0       0       0       0.417   
+691     OW      TIP3    0       12.7791 14.95944        2.045631818     OW      692     693     0       0       -0.834  
+692     HW      TIP3    0       13.5381 14.95944        2.549631818     HW      691     0       0       0       0.417   
+693     HW      TIP3    0       13.5381 14.95944        1.541631818     HW      691     0       0       0       0.417   
+694     OW      TIP3    0       12.7791 14.95944        5.128895455     OW      695     696     0       0       -0.834  
+695     HW      TIP3    0       13.5381 14.95944        5.632895455     HW      694     0       0       0       0.417   
+696     HW      TIP3    0       13.5381 14.95944        4.624895455     HW      694     0       0       0       0.417   
+697     OW      TIP3    0       12.7791 14.95944        8.212159091     OW      698     699     0       0       -0.834  
+698     HW      TIP3    0       13.5381 14.95944        8.716159091     HW      697     0       0       0       0.417   
+699     HW      TIP3    0       13.5381 14.95944        7.708159091     HW      697     0       0       0       0.417   
+700     OW      TIP3    0       12.7791 14.95944        11.29542273     OW      701     702     0       0       -0.834  
+701     HW      TIP3    0       13.5381 14.95944        11.79942273     HW      700     0       0       0       0.417   
+702     HW      TIP3    0       13.5381 14.95944        10.79142273     HW      700     0       0       0       0.417   
+703     OW      TIP3    0       12.7791 14.95944        14.37868636     OW      704     705     0       0       -0.834  
+704     HW      TIP3    0       13.5381 14.95944        14.88268636     HW      703     0       0       0       0.417   
+705     HW      TIP3    0       13.5381 14.95944        13.87468636     HW      703     0       0       0       0.417   
+706     OW      TIP3    0       12.7791 14.95944        17.46195        OW      707     708     0       0       -0.834  
+707     HW      TIP3    0       13.5381 14.95944        17.96595        HW      706     0       0       0       0.417   
+708     HW      TIP3    0       13.5381 14.95944        16.95795        HW      706     0       0       0       0.417   
+709     OW      TIP3    0       12.7791 14.95944        20.54521364     OW      710     711     0       0       -0.834  
+710     HW      TIP3    0       13.5381 14.95944        21.04921364     HW      709     0       0       0       0.417   
+711     HW      TIP3    0       13.5381 14.95944        20.04121364     HW      709     0       0       0       0.417   
+712     OW      TIP3    0       12.7791 14.95944        23.62847727     OW      713     714     0       0       -0.834  
+713     HW      TIP3    0       13.5381 14.95944        24.13247727     HW      712     0       0       0       0.417   
+714     HW      TIP3    0       13.5381 14.95944        23.12447727     HW      712     0       0       0       0.417   
+715     OW      TIP3    0       12.7791 14.95944        26.71174091     OW      716     717     0       0       -0.834  
+716     HW      TIP3    0       13.5381 14.95944        27.21574091     HW      715     0       0       0       0.417   
+717     HW      TIP3    0       13.5381 14.95944        26.20774091     HW      715     0       0       0       0.417   
+718     OW      TIP3    0       12.7791 14.95944        29.79500455     OW      719     720     0       0       -0.834  
+719     HW      TIP3    0       13.5381 14.95944        30.29900455     HW      718     0       0       0       0.417   
+720     HW      TIP3    0       13.5381 14.95944        29.29100455     HW      718     0       0       0       0.417   
+721     OW      TIP3    0       12.7791 14.95944        32.87826818     OW      722     723     0       0       -0.834  
+722     HW      TIP3    0       13.5381 14.95944        33.38226818     HW      721     0       0       0       0.417   
+723     HW      TIP3    0       13.5381 14.95944        32.37426818     HW      721     0       0       0       0.417   

tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data

@@ -1 +1 @@
 # ATOMDATA      Id      type    x=3     u=3     F=3
 # Box   20      0       0       0       20      0       0       0       20
-1       C       5.89    6.513   5.89    0       0       0       6.79302e-17     4.11253e-16     4.40629e-17     
-2       C       7.139   5.63    5.89    0       0       0       2.3133e-16      5.5813e-16      7.0776e-16      
-3       H       5.89    7.142   5       0       0       0       -1.19566e-16    2.93752e-16     -7.34381e-18    
-4       H       5.89    7.142   6.78    0       0       0       -1.11626e-15    9.69383e-16     4.70004e-16     
-5       H       7.139   5       5       0       0       0       5.14067e-16     1.29251e-15     -3.0844e-16     
-6       H       7.139   5       6.78    0       0       0       7.01334e-16     5.28754e-16     1.20438e-15     
-7       C       8.388   6.513   5.89    0       0       0       -1.17501e-15    6.46255e-16     4.84691e-16     
-8       C       9.638   5.63    5.89    0       0       0       7.96803e-16     4.99379e-16     4.70004e-16     
-9       H       8.388   7.142   5       0       0       0       -1.37329e-15    -3.52503e-16    1.58626e-15     
-10      H       8.388   7.142   6.78    0       0       0       4.05745e-16     5.5813e-16      1.08688e-15     
-11      H       9.638   5       5       0       0       0       7.27037e-16     -0      2.35002e-16     
-12      H       9.638   5       6.78    0       0       0       -4.70004e-16    -2.35002e-16    5.80161e-16     
-13      C       10.887  6.513   5.89    0       0       0       1.29251e-15     -2.23252e-15    1.17501e-16     
-14      C       12.136  5.63    5.89    0       0       0       -7.34381e-16    1.17501e-16     2.20314e-17     
-15      H       10.887  7.142   5       0       0       0       1.21907e-15     1.17501e-16     2.35002e-16     
-16      H       10.887  7.142   6.78    0       0       0       5.43442e-16     -5.5813e-16     1.17501e-16     
-17      H       12.136  5       5       0       0       0       -4.84691e-16    2.35002e-16     7.05006e-16     
-18      H       12.136  5       6.78    0       0       0       6.60943e-17     9.98758e-16     -2.93752e-16    
-19      H       5       5.884   5.89    0       0       0       -2.05627e-16    1.70376e-15     5.5813e-16      
-20      H       13.026  6.259   5.89    0       0       0       -2.93752e-16    -4.77348e-16    5.14067e-17     
+1       C       5.89    6.513   5.89    0       0       0       6.793023856e-17 4.112533362e-16 4.406285745e-17 
+2       C       7.139   5.63    5.89    0       0       0       2.313300016e-16 5.581295277e-16 7.077596477e-16 
+3       H       5.89    7.142   5       0       0       0       -1.195663996e-16        2.93752383e-16  -7.343809574e-18        
+4       H       5.89    7.142   6.78    0       0       0       -1.116259055e-15        9.693828638e-16 4.700038128e-16 
+5       H       7.139   5       5       0       0       0       5.140666702e-16 1.292510485e-15 -3.084400021e-16        
+6       H       7.139   5       6.78    0       0       0       7.013338143e-16 5.287542894e-16 1.20438477e-15  
+7       C       8.388   6.513   5.89    0       0       0       -1.175009532e-15        6.462552425e-16 4.846914319e-16 
+8       C       9.638   5.63    5.89    0       0       0       7.968033388e-16 4.993790511e-16 4.700038128e-16 
+9       H       8.388   7.142   5       0       0       0       -1.37329239e-15 -3.525028596e-16        1.586262868e-15 
+10      H       8.388   7.142   6.78    0       0       0       4.05745479e-16  5.581295277e-16 1.086883817e-15 
+11      H       9.638   5       5       0       0       0       7.270371479e-16 -0      2.350019064e-16 
+12      H       9.638   5       6.78    0       0       0       -4.700038128e-16        -2.350019064e-16        5.801609564e-16 
+13      C       10.887  6.513   5.89    0       0       0       1.292510485e-15 -2.232518111e-15        1.175009532e-16 
+14      C       12.136  5.63    5.89    0       0       0       -7.343809574e-16        1.175009532e-16 2.203142872e-17 
+15      H       10.887  7.142   5       0       0       0       1.219072389e-15 1.175009532e-16 2.350019064e-16 
+16      H       10.887  7.142   6.78    0       0       0       5.434419085e-16 -5.581295277e-16        1.175009532e-16 
+17      H       12.136  5       5       0       0       0       -4.846914319e-16        2.350019064e-16 7.050057191e-16 
+18      H       12.136  5       6.78    0       0       0       6.609428617e-17 9.987581021e-16 -2.93752383e-16 
+19      H       5       5.884   5.89    0       0       0       -2.056266681e-16        1.703763821e-15 5.581295277e-16 
+20      H       13.026  6.259   5.89    0       0       0       -2.93752383e-16 -4.773476223e-16        5.140666702e-17 

tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data

@@ -1 +1 @@
 # ATOMDATA      Id      type    x=3     u=3     F=3
 # Box   20      0       0       0       20      0       0       0       20
-1       C       5.89    6.513   5.89    0       0       0       6.46255e-16     1.76251e-16     -1.76251e-16    
-2       C       7.139   5.63    5.89    0       0       0       -2.93752e-16    -1.46876e-16    -1.76251e-16    
-3       H       5.89    7.142   5       0       0       0       8.81257e-16     -5.87505e-17    1.17501e-16     
-4       H       5.89    7.142   6.78    0       0       0       -6.31568e-16    3.37815e-16     2.05627e-16     
-5       H       7.139   5       5       0       0       0       1.17501e-16     1.76251e-16     -4.11253e-16    
-6       H       7.139   5       6.78    0       0       0       -3.23128e-16    -0      3.23128e-16     
-7       C       8.388   6.513   5.89    0       0       0       -2.24721e-15    -1.17501e-16    -5.28754e-16    
-8       C       9.638   5.63    5.89    0       0       0       1.90939e-16     1.46876e-17     8.81257e-17     
-9       H       8.388   7.142   5       0       0       0       -1.99752e-15    -5.87505e-16    -1.76251e-16    
-10      H       8.388   7.142   6.78    0       0       0       -1.32189e-16    7.78444e-16     1.11626e-15     
-11      H       9.638   5       5       0       0       0       2.35002e-16     -2.35002e-16    -1.76251e-16    
-12      H       9.638   5       6.78    0       0       0       -4.40629e-17    -2.93752e-17    -8.81257e-17    
-13      C       10.887  6.513   5.89    0       0       0       1.17501e-15     -2.93752e-17    -0      
-14      C       12.136  5.63    5.89    0       0       0       1.76251e-16     -3.52503e-16    5.87505e-17     
-15      H       10.887  7.142   5       0       0       0       1.27782e-15     3.52503e-16     -2.93752e-16    
-16      H       10.887  7.142   6.78    0       0       0       8.6657e-16      2.93752e-16     2.35002e-16     
-17      H       12.136  5       5       0       0       0       2.93752e-17     -1.17501e-16    -0      
-18      H       12.136  5       6.78    0       0       0       -0      -1.46876e-16    -0      
-19      H       5       5.884   5.89    0       0       0       1.11626e-15     2.05627e-16     -8.81257e-17    
-20      H       13.026  6.259   5.89    0       0       0       8.81257e-17     -1.46876e-16    1.90939e-16     
+1       C       5.89    6.513   5.89    0       0       0       6.462552425e-16 1.762514298e-16 -1.762514298e-16        
+2       C       7.139   5.63    5.89    0       0       0       -2.93752383e-16 -1.468761915e-16        -1.762514298e-16        
+3       H       5.89    7.142   5       0       0       0       8.812571489e-16 -5.875047659e-17        1.175009532e-16 
+4       H       5.89    7.142   6.78    0       0       0       -6.315676234e-16        3.378152404e-16 2.056266681e-16 
+5       H       7.139   5       5       0       0       0       1.175009532e-16 1.762514298e-16 -4.112533362e-16        
+6       H       7.139   5       6.78    0       0       0       -3.231276213e-16        -0      3.231276213e-16 
+7       C       8.388   6.513   5.89    0       0       0       -2.24720573e-15 -1.175009532e-16        -5.287542894e-16        
+8       C       9.638   5.63    5.89    0       0       0       1.909390489e-16 1.468761915e-17 8.812571489e-17 
+9       H       8.388   7.142   5       0       0       0       -1.997516204e-15        -5.875047659e-16        -1.762514298e-16        
+10      H       8.388   7.142   6.78    0       0       0       -1.321885723e-16        7.784438149e-16 1.116259055e-15 
+11      H       9.638   5       5       0       0       0       2.350019064e-16 -2.350019064e-16        -1.762514298e-16        
+12      H       9.638   5       6.78    0       0       0       -4.406285745e-17        -2.93752383e-17 -8.812571489e-17        
+13      C       10.887  6.513   5.89    0       0       0       1.175009532e-15 -2.93752383e-17 -0      
+14      C       12.136  5.63    5.89    0       0       0       1.762514298e-16 -3.525028596e-16        5.875047659e-17 
+15      H       10.887  7.142   5       0       0       0       1.277822866e-15 3.525028596e-16 -2.93752383e-16 
+16      H       10.887  7.142   6.78    0       0       0       8.665695298e-16 2.93752383e-16  2.350019064e-16 
+17      H       12.136  5       5       0       0       0       2.93752383e-17  -1.175009532e-16        -0      
+18      H       12.136  5       6.78    0       0       0       -0      -1.468761915e-16        -0      
+19      H       5       5.884   5.89    0       0       0       1.116259055e-15 2.056266681e-16 -8.812571489e-17        
+20      H       13.026  6.259   5.89    0       0       0       8.812571489e-17 -1.468761915e-16        1.909390489e-16 

tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data

@@ -1 +1 @@
 # ATOMDATA      Id      type    x=3     u=3     F=3
 # Box   20      0       0       0       20      0       0       0       20
-1       C       5.89    6.513   5.89    0       0       0       -0.00161434     -0.00490854     -1.10408e-13    
-2       C       7.139   5.63    5.89    0       0       0       -0.00299896     0.00787442      -1.511e-13      
-3       H       5.89    7.142   5       0       0       0       -0.00213528     -0.000289904    0.00251064      
-4       H       5.89    7.142   6.78    0       0       0       -0.00213528     -0.000289904    -0.00251064     
-5       H       7.139   5       5       0       0       0       0.000254991     -0.000726836    0.00279816      
-6       H       7.139   5       6.78    0       0       0       0.000254991     -0.000726836    -0.00279816     
-7       C       8.388   6.513   5.89    0       0       0       -0.000234367    -0.0118817      -1.6438e-13     
-8       C       9.638   5.63    5.89    0       0       0       0.000234232     0.0115391       -1.55545e-13    
-9       H       8.388   7.142   5       0       0       0       -5.97387e-05    0.000821868     0.00242643      
-10      H       8.388   7.142   6.78    0       0       0       -5.97387e-05    0.000821868     -0.00242643     
-11      H       9.638   5       5       0       0       0       5.95858e-05     -0.000650729    0.00254668      
-12      H       9.638   5       6.78    0       0       0       5.95858e-05     -0.000650729    -0.00254668     
-13      C       10.887  6.513   5.89    0       0       0       0.00299486      -0.00822198     -1.35631e-13    
-14      C       12.136  5.63    5.89    0       0       0       0.0016146       0.00459057      -1.39543e-13    
-15      H       10.887  7.142   5       0       0       0       -0.00025431     0.000898036     0.00267787      
-16      H       10.887  7.142   6.78    0       0       0       -0.00025431     0.000898036     -0.00267787     
-17      H       12.136  5       5       0       0       0       0.00213567      0.000462277     0.00263267      
-18      H       12.136  5       6.78    0       0       0       0.00213567      0.000462277     -0.00263267     
-19      H       5       5.884   5.89    0       0       0       -0.000456201    0.00402573      -1.54302e-15    
-20      H       13.026  6.259   5.89    0       0       0       0.00045834      -0.00404705     -6.30882e-16    
+1       C       5.89    6.513   5.89    0       0       0       -0.001614335517 -0.004908537834 -1.104075518e-13        
+2       C       7.139   5.63    5.89    0       0       0       -0.00299895819  0.007874422988  -1.511004279e-13        
+3       H       5.89    7.142   5       0       0       0       -0.002135283847 -0.0002899040313        0.002510643782  
+4       H       5.89    7.142   6.78    0       0       0       -0.002135283847 -0.0002899040313        -0.002510643782 
+5       H       7.139   5       5       0       0       0       0.000254990946  -0.0007268359553        0.002798158798  
+6       H       7.139   5       6.78    0       0       0       0.000254990946  -0.0007268359553        -0.002798158798 
+7       C       8.388   6.513   5.89    0       0       0       -0.000234366827 -0.01188168642  -1.643804331e-13        
+8       C       9.638   5.63    5.89    0       0       0       0.0002342315656 0.01153910899   -1.555454491e-13        
+9       H       8.388   7.142   5       0       0       0       -5.973867585e-05        0.0008218675571 0.002426428688  
+10      H       8.388   7.142   6.78    0       0       0       -5.973867584e-05        0.0008218675571 -0.002426428688 
+11      H       9.638   5       5       0       0       0       5.958576398e-05 -0.0006507293915        0.002546675089  
+12      H       9.638   5       6.78    0       0       0       5.958576397e-05 -0.0006507293915        -0.002546675089 
+13      C       10.887  6.513   5.89    0       0       0       0.002994864134  -0.008221979292 -1.356306109e-13        
+14      C       12.136  5.63    5.89    0       0       0       0.00161459652   0.004590569471  -1.395427146e-13        
+15      H       10.887  7.142   5       0       0       0       -0.000254310253 0.0008980356479 0.002677868119  
+16      H       10.887  7.142   6.78    0       0       0       -0.000254310253 0.0008980356479 -0.002677868119 
+17      H       12.136  5       5       0       0       0       0.002135670548  0.0004622770443 0.002632670144  
+18      H       12.136  5       6.78    0       0       0       0.002135670548  0.0004622770444 -0.002632670145 
+19      H       5       5.884   5.89    0       0       0       -0.0004562011253        0.004025729252  -1.543019769e-15        
+20      H       13.026  6.259   5.89    0       0       0       0.0004583404742 -0.004047048894 -6.30881986e-16 

tests/regression/Molecules/Copy/post/tensid.data

@@ -58 +58 @@
 56      H12     SLES    1       19.755  15.669  22.942  HAL3    54      0       0       0       0.09    
 57      H12     SLES    1       19.381  16.794  24.275  HAL3    54      0       0       0       0.09    
-58      NA      SLES    1       7.15637 10.1281 11.2412 NA      0       0       0       0       1       
-59      S       SLES    1       6.04137 8.77709 13.7122 SL      60      61      62      63      1.33    
-60      OS1     SLES    1       5.54737 7.96909 12.5842 OSL     59      64      0       0       -0.28   
-61      OS2     SLES    1       5.43337 9.96809 13.1622 O2L     59      0       0       0       -0.65   
-62      OS3     SLES    1       7.41137 8.54909 13.3142 O2L     59      0       0       0       -0.65   
-63      OS4     SLES    1       5.52037 8.18109 14.9102 O2L     59      0       0       0       -0.65   
-64      C2      SLES    1       4.77737 6.83509 12.6322 CC32A   60      65      66      67      -0.11   
-65      H2A     SLES    1       3.79237 7.04409 13.1272 HCA2    64      0       0       0       0.09    
-66      H2B     SLES    1       5.30937 6.01209 13.1792 HCA2    64      0       0       0       0.09    
-67      C1      SLES    1       4.59937 6.50209 11.1352 CC32A   64      68      69      70      -0.01   
-68      H1B     SLES    1       4.09637 7.34509 10.5942 HCA2    67      0       0       0       0.09    
-69      H1A     SLES    1       5.58737 6.30509 10.6512 HCA2    67      0       0       0       0.09    
-70      O1      SLES    1       3.84637 5.38709 10.7832 OC30A   67      71      0       0       -0.34   
-71      C2      SLES    1       3.26237 4.62409 11.8232 CC32A   70      72      73      74      -0.01   
-72      H2A     SLES    1       2.56337 5.26309 12.4352 HCA2    71      0       0       0       0.09    
-73      H2B     SLES    1       4.04037 4.20309 12.5022 HCA2    71      0       0       0       0.09    
-74      C1      SLES    1       2.54537 3.79409 10.6972 CC32A   71      75      76      77      -0.01   
-75      H1B     SLES    1       1.56537 4.09409 11.0912 HCA2    74      0       0       0       0.09    
-76      H1A     SLES    1       3.22037 2.97309 11.1362 HCA2    74      0       0       0       0.09    
-77      O1      SLES    1       2.06837 2.69009 9.97225 OC30A   74      78      0       0       -0.34   
-78      C1      SLES    1       1.23837 1.75409 10.6452 CTL2    77      79      80      81      -0.18   
-79      H11     SLES    1       0.398368        2.18809 11.2562 HAL2    78      0       0       0       0.09    
-80      H12     SLES    1       1.84837 1.11609 11.3332 HAL2    78      0       0       0       0.09    
-81      C2      SLES    1       0.718368        0.976088        9.43725 CTL2    78      82      83      84      -0.18   
-82      H21     SLES    1       0.0583684       1.58009 8.76925 HAL2    81      0       0       0       0.09    
-83      H22     SLES    1       1.53437 0.520088        8.82525 HAL2    81      0       0       0       0.09    
-84      C3      SLES    1       -0.0746316      -0.102912       10.0562 CTL2    81      85      86      87      -0.18   
-85      H31     SLES    1       -0.866632       0.427088        10.6522 HAL2    84      0       0       0       0.09    
-86      H32     SLES    1       0.652368        -0.656912       10.7122 HAL2    84      0       0       0       0.09    
-87      C4      SLES    1       -0.770632       -1.12991        9.22325 CTL2    84      88      89      90      -0.18   
-88      H41     SLES    1       -1.51963        -0.659912       8.53925 HAL2    87      0       0       0       0.09    
-89      H42     SLES    1       -0.0476316      -1.70591        8.59925 HAL2    87      0       0       0       0.09    
-90      C5      SLES    1       -1.39563        -1.94391        10.3642 CTL2    87      91      92      93      -0.18   
-91      H51     SLES    1       -2.05363        -1.29191        10.9982 HAL2    90      0       0       0       0.09    
-92      H52     SLES    1       -0.599632       -2.32591        11.0562 HAL2    90      0       0       0       0.09    
-93      C6      SLES    1       -2.20763        -3.10691        9.98825 CTL2    90      94      95      96      -0.18   
-94      H61     SLES    1       -3.21563        -2.95191        10.4602 HAL2    93      0       0       0       0.09    
-95      H62     SLES    1       -1.75763        -3.98891        10.5182 HAL2    93      0       0       0       0.09    
-96      C7      SLES    1       -2.35263        -3.39591        8.48925 CTL2    93      97      98      99      -0.18   
-97      H71     SLES    1       -2.86763        -2.58691        7.91925 HAL2    96      0       0       0       0.09    
-98      H72     SLES    1       -1.39163        -3.63691        7.97825 HAL2    96      0       0       0       0.09    
-99      C8      SLES    1       -3.21563        -4.60291        8.56625 CTL2    96      100     101     102     -0.18   
-100     H81     SLES    1       -4.15063        -4.28991        9.11025 HAL2    99      0       0       0       0.09    
-101     H82     SLES    1       -2.64263        -5.36191        9.17125 HAL2    99      0       0       0       0.09    
-102     C9      SLES    1       -3.65763        -5.29491        7.32425 CTL2    99      103     104     105     -0.18   
-103     H91     SLES    1       -4.25363        -4.60191        6.68925 HAL2    102     0       0       0       0.09    
-104     H92     SLES    1       -2.77463        -5.65391        6.74925 HAL2    102     0       0       0       0.09    
-105     C10     SLES    1       -4.48763        -6.42791        7.92425 CTL2    102     106     107     108     -0.18   
-106     H10     SLES    1       -5.31663        -6.00291        8.55225 HAL2    105     0       0       0       0.09    
-107     H10     SLES    1       -3.84863        -7.04691        8.61125 HAL2    105     0       0       0       0.09    
-108     C11     SLES    1       -5.10663        -7.35491        6.92925 CTL2    105     109     110     111     -0.18   
-109     H11     SLES    1       -5.75663        -6.74091        6.26325 HAL2    108     0       0       0       0.09    
-110     H11     SLES    1       -4.27963        -7.79091        6.32225 HAL2    108     0       0       0       0.09    
-111     C12     SLES    1       -5.90363        -8.43291        7.66925 CTL3    108     112     113     114     -0.27   
-112     H12     SLES    1       -6.97263        -8.37591        7.38625 HAL3    111     0       0       0       0.09    
-113     H12     SLES    1       -5.48563        -9.43391        7.44625 HAL3    111     0       0       0       0.09    
-114     H12     SLES    1       -5.85963        -8.30891        8.77925 HAL3    111     0       0       0       0.09    
+58      NA      SLES    1       7.156368421     10.12808772     11.24124561     NA      0       0       0       0       1       
+59      S       SLES    1       6.041368421     8.777087719     13.71224561     SL      60      61      62      63      1.33    
+60      OS1     SLES    1       5.547368421     7.969087719     12.58424561     OSL     59      64      0       0       -0.28   
+61      OS2     SLES    1       5.433368421     9.968087719     13.16224561     O2L     59      0       0       0       -0.65   
+62      OS3     SLES    1       7.411368421     8.549087719     13.31424561     O2L     59      0       0       0       -0.65   
+63      OS4     SLES    1       5.520368421     8.181087719     14.91024561     O2L     59      0       0       0       -0.65   
+64      C2      SLES    1       4.777368421     6.835087719     12.63224561     CC32A   60      65      66      67      -0.11   
+65      H2A     SLES    1       3.792368421     7.044087719     13.12724561     HCA2    64      0       0       0       0.09    
+66      H2B     SLES    1       5.309368421     6.012087719     13.17924561     HCA2    64      0       0       0       0.09    
+67      C1      SLES    1       4.599368421     6.502087719     11.13524561     CC32A   64      68      69      70      -0.01   
+68      H1B     SLES    1       4.096368421     7.345087719     10.59424561     HCA2    67      0       0       0       0.09    
+69      H1A     SLES    1       5.587368421     6.305087719     10.65124561     HCA2    67      0       0       0       0.09    
+70      O1      SLES    1       3.846368421     5.387087719     10.78324561     OC30A   67      71      0       0       -0.34   
+71      C2      SLES    1       3.262368421     4.624087719     11.82324561     CC32A   70      72      73      74      -0.01   
+72      H2A     SLES    1       2.563368421     5.263087719     12.43524561     HCA2    71      0       0       0       0.09    
+73      H2B     SLES    1       4.040368421     4.203087719     12.50224561     HCA2    71      0       0       0       0.09    
+74      C1      SLES    1       2.545368421     3.794087719     10.69724561     CC32A   71      75      76      77      -0.01   
+75      H1B     SLES    1       1.565368421     4.094087719     11.09124561     HCA2    74      0       0       0       0.09    
+76      H1A     SLES    1       3.220368421     2.973087719     11.13624561     HCA2    74      0       0       0       0.09    
+77      O1      SLES    1       2.068368421     2.690087719     9.972245614     OC30A   74      78      0       0       -0.34   
+78      C1      SLES    1       1.238368421     1.754087719     10.64524561     CTL2    77      79      80      81      -0.18   
+79      H11     SLES    1       0.3983684211    2.188087719     11.25624561     HAL2    78      0       0       0       0.09    
+80      H12     SLES    1       1.848368421     1.116087719     11.33324561     HAL2    78      0       0       0       0.09    
+81      C2      SLES    1       0.7183684211    0.9760877193    9.437245614     CTL2    78      82      83      84      -0.18   
+82      H21     SLES    1       0.05836842105   1.580087719     8.769245614     HAL2    81      0       0       0       0.09    
+83      H22     SLES    1       1.534368421     0.5200877193    8.825245614     HAL2    81      0       0       0       0.09    
+84      C3      SLES    1       -0.07463157895  -0.1029122807   10.05624561     CTL2    81      85      86      87      -0.18   
+85      H31     SLES    1       -0.8666315789   0.4270877193    10.65224561     HAL2    84      0       0       0       0.09    
+86      H32     SLES    1       0.6523684211    -0.6569122807   10.71224561     HAL2    84      0       0       0       0.09    
+87      C4      SLES    1       -0.7706315789   -1.129912281    9.223245614     CTL2    84      88      89      90      -0.18   
+88      H41     SLES    1       -1.519631579    -0.6599122807   8.539245614     HAL2    87      0       0       0       0.09    
+89      H42     SLES    1       -0.04763157895  -1.705912281    8.599245614     HAL2    87      0       0       0       0.09    
+90      C5      SLES    1       -1.395631579    -1.943912281    10.36424561     CTL2    87      91      92      93      -0.18   
+91      H51     SLES    1       -2.053631579    -1.291912281    10.99824561     HAL2    90      0       0       0       0.09    
+92      H52     SLES    1       -0.5996315789   -2.325912281    11.05624561     HAL2    90      0       0       0       0.09    
+93      C6      SLES    1       -2.207631579    -3.106912281    9.988245614     CTL2    90      94      95      96      -0.18   
+94      H61     SLES    1       -3.215631579    -2.951912281    10.46024561     HAL2    93      0       0       0       0.09    
+95      H62     SLES    1       -1.757631579    -3.988912281    10.51824561     HAL2    93      0       0       0       0.09    
+96      C7      SLES    1       -2.352631579    -3.395912281    8.489245614     CTL2    93      97      98      99      -0.18   
+97      H71     SLES    1       -2.867631579    -2.586912281    7.919245614     HAL2    96      0       0       0       0.09    
+98      H72     SLES    1       -1.391631579    -3.636912281    7.978245614     HAL2    96      0       0       0       0.09    
+99      C8      SLES    1       -3.215631579    -4.602912281    8.566245614     CTL2    96      100     101     102     -0.18   
+100     H81     SLES    1       -4.150631579    -4.289912281    9.110245614     HAL2    99      0       0       0       0.09    
+101     H82     SLES    1       -2.642631579    -5.361912281    9.171245614     HAL2    99      0       0       0       0.09    
+102     C9      SLES    1       -3.657631579    -5.294912281    7.324245614     CTL2    99      103     104     105     -0.18   
+103     H91     SLES    1       -4.253631579    -4.601912281    6.689245614     HAL2    102     0       0       0       0.09    
+104     H92     SLES    1       -2.774631579    -5.653912281    6.749245614     HAL2    102     0       0       0       0.09    
+105     C10     SLES    1       -4.487631579    -6.427912281    7.924245614     CTL2    102     106     107     108     -0.18   
+106     H10     SLES    1       -5.316631579    -6.002912281    8.552245614     HAL2    105     0       0       0       0.09    
+107     H10     SLES    1       -3.848631579    -7.046912281    8.611245614     HAL2    105     0       0       0       0.09    
+108     C11     SLES    1       -5.106631579    -7.354912281    6.929245614     CTL2    105     109     110     111     -0.18   
+109     H11     SLES    1       -5.756631579    -6.740912281    6.263245614     HAL2    108     0       0       0       0.09    
+110     H11     SLES    1       -4.279631579    -7.790912281    6.322245614     HAL2    108     0       0       0       0.09    
+111     C12     SLES    1       -5.903631579    -8.432912281    7.669245614     CTL3    108     112     113     114     -0.27   
+112     H12     SLES    1       -6.972631579    -8.375912281    7.386245614     HAL3    111     0       0       0       0.09    
+113     H12     SLES    1       -5.485631579    -9.433912281    7.446245614     HAL3    111     0       0       0       0.09    
+114     H12     SLES    1       -5.859631579    -8.308912281    8.779245614     HAL3    111     0       0       0       0.09    

tests/regression/Options/DryRun/post/session.py

@@ -2 +2 @@
 # ========================== Stored Session BEGIN ==========================
 pyMoleCuilder.CommandDryRun()
-pyMoleCuilder.WorldInput("hydrogen.xyz")
-pyMoleCuilder.AtomAdd("1", "0,0,0")
+pyMoleCuilder.WorldInput(input="hydrogen.xyz")
+pyMoleCuilder.AtomAdd(add_atom="1", domain_position="0,0,0")
 pyMoleCuilder.SelectionAllAtoms()
-pyMoleCuilder.AtomTranslate("5,5,5", "0")
+pyMoleCuilder.AtomTranslate(position="5,5,5", periodic="0")
 pyMoleCuilder.CommandNoDryRun()
 # =========================== Stored Session END ===========================

tests/regression/Options/Session/post/complextest.py

@@ -1 +1 @@
 import pyMoleCuilder
 # ========================== Stored Session BEGIN ==========================
-pyMoleCuilder.CommandVerbose("2")
-pyMoleCuilder.ParserSetOutputFormats("mpqc tremolo")
-pyMoleCuilder.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
-pyMoleCuilder.WorldChangeBox("20,0,0,20,0,20")
-pyMoleCuilder.AtomAdd("1", "1,1,1")
-pyMoleCuilder.SelectionAtomById("0 0")
+pyMoleCuilder.CommandVerbose(verbose="2")
+pyMoleCuilder.ParserSetOutputFormats(set_output="mpqc tremolo")
+pyMoleCuilder.CommandSetRandomNumbersDistribution(set_random_number_distribution="uniform_int", random_number_distribution_parameters="p=1;")
+pyMoleCuilder.WorldChangeBox(change_box="20,0,0,20,0,20")
+pyMoleCuilder.AtomAdd(add_atom="1", domain_position="1,1,1")
+pyMoleCuilder.SelectionAtomById(select_atom_by_id="0 0")
 pyMoleCuilder.GraphSubgraphDissection()
 pyMoleCuilder.SelectionMoleculeOfAtom()
-pyMoleCuilder.FillRegularGrid("3 3 3", ".5,.5,.5", "1", "0", "0", "0", "0")
+pyMoleCuilder.FillRegularGrid(mesh_size="3 3 3", mesh_offset=".5,.5,.5", min_distance="1", tesselation_radius="0", random_atom_displacement="0", random_molecule_displacement="0", DoRotate="0")
 pyMoleCuilder.CommandVersion()
 # =========================== Stored Session END ===========================

tests/regression/Options/Session/post/test.py

@@ -1 +1 @@
 import pyMoleCuilder
 # ========================== Stored Session BEGIN ==========================
-pyMoleCuilder.CommandVerbose("2")
+pyMoleCuilder.CommandVerbose(verbose="2")
 pyMoleCuilder.CommandVersion()
 # =========================== Stored Session END ===========================

tests/regression/Parser/Tremolo-Potentials/post/argon.data

@@ -1 +1 @@
 # ATOMDATA      Id      name    type    x=3
-1       Ar1     Argon   4.72977 8       8       
+1       Ar1     Argon   4.72977074      8       8       
 2       Ar2     Argon   7.3     8       8       

tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data

@@ -1 +1 @@
 # ATOMDATA      type    x=3
 # Box   20      0       0       0       20      0       0       0       20
-Ar      4.72977 8       8       
+Ar      4.72977074      8       8       
 Ar      7.3     8       8       

tests/regression/Parser/Tremolo-SetAtomdata/post/output.data

@@ -1 +1 @@
 # ATOMDATA      Id      type    x=3
 # Box   20      0       0       0       20      0       0       0       20
-1       Ar      4.72977 8       8       
+1       Ar      4.72977074      8       8       
 2       Ar      7.3     8       8       

tests/regression/Parser/Tremolo-SetAtomdata/post/undo.data

@@ -1 +1 @@
 # ATOMDATA      Id      name    type    x=3
 # Box   20      0       0       0       20      0       0       0       20
-1       Ar1     Ar      4.72977 8       8       
+1       Ar1     Ar      4.72977074      8       8       
 2       Ar2     Ar      7.3     8       8       

tests/regression/Parser/Tremolo/post/argon.data

@@ -1 +1 @@
 # ATOMDATA      Id      name    type    x=3
-1       Ar1     Ar      4.72977 8       8       
+1       Ar1     Ar      4.72977074      8       8       
 2       Ar2     Ar      7.3     8       8