diff --git a/package/CHANGELOG b/package/CHANGELOG index 92f9042ed32..6959b229630 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -15,7 +15,7 @@ The rules for this file: ------------------------------------------------------------------------------ 10/??/15 - * 0.12.1 kain88-de + * 0.12.1 kain88-de, orbeckst API Changes @@ -25,6 +25,10 @@ Changes Fixes * Fixed OpenMP detection on Linux/OSX #459 + * Fixed reading of LAMMPS trajectory times: default unit ought + to be fs and not ps + * Fixed setting of dt for DCDReader (and LAMMPS DCDReader) with + keyword argument Universe(..., dt=
) 10/04/15 kain88-de, richardjgowers, dotsdl, sseyler, orbeckst, jbarnoud diff --git a/package/MDAnalysis/coordinates/DCD.py b/package/MDAnalysis/coordinates/DCD.py index 556e5445822..dbabb08ab91 100644 --- a/package/MDAnalysis/coordinates/DCD.py +++ b/package/MDAnalysis/coordinates/DCD.py @@ -192,6 +192,7 @@ class DCDWriter(base.Writer): .. _Issue 187: https://github.com/MDAnalysis/mdanalysis/issues/187 """ format = 'DCD' + flavor = 'CHARMM' units = {'time': 'AKMA', 'length': 'Angstrom'} def __init__(self, filename, n_atoms, start=0, step=1, @@ -399,6 +400,7 @@ class DCDReader(base.Reader): Removed skip keyword and functionality """ format = 'DCD' + flavor = 'CHARMM' units = {'time': 'AKMA', 'length': 'Angstrom'} _Timestep = Timestep @@ -426,7 +428,7 @@ def __init__(self, dcdfilename, **kwargs): # Convert delta to ps delta = mdaunits.convert(self.delta, self.units['time'], 'ps') - self._ts_kwargs.update({'dt':self.skip_timestep * delta}) + self._ts_kwargs.setdefault('dt', self.skip_timestep * delta) self.ts = self._Timestep(self.n_atoms, **self._ts_kwargs) # Read in the first timestep self._read_next_timestep() @@ -480,7 +482,6 @@ def _read_next_timestep(self, ts=None): if ts is None: ts = self.ts ts._frame = self._read_next_frame(ts._x, ts._y, ts._z, ts._unitcell, 1) - ts.frame += 1 return ts @@ -493,7 +494,6 @@ def _read_frame(self, frame): self._jump_to_frame(frame) ts = self.ts ts._frame = self._read_next_frame(ts._x, ts._y, ts._z, ts._unitcell, 1) - ts.frame = frame return ts @@ -592,7 +592,8 @@ def Writer(self, filename, **kwargs): @property def dt(self): - return self.skip_timestep * self.convert_time_from_native(self.delta) + """Time between two trajectory frames in picoseconds.""" + return self.ts.dt DCDReader._read_dcd_header = types.MethodType(_dcdmodule.__read_dcd_header, None, DCDReader) diff --git a/package/MDAnalysis/coordinates/LAMMPS.py b/package/MDAnalysis/coordinates/LAMMPS.py index 5b1a17a1754..8ad759e31ee 100644 --- a/package/MDAnalysis/coordinates/LAMMPS.py +++ b/package/MDAnalysis/coordinates/LAMMPS.py @@ -22,32 +22,52 @@ trajectories. Trajectories can be read regardless of system-endianness as this is auto-detected. -LAMMPS can write DCD_ trajectories but unlike a `CHARMM trajectory`_ +LAMMPS can `write DCD`_ trajectories but unlike a `CHARMM trajectory`_ (which is often called a DCD even though CHARMM itself calls them "trj") the time unit is not fixed to be the AKMA_ time unit (20 AKMA is 0.978 picoseconds or 1 AKMA = 4.888821e-14 s) but can depend on -settings in LAMMPS. The most common case appears to be that the time -step is actually recorded in picoseconds. Other cases are unit-less -Lennard-Jones time units. +settings in LAMMPS. The most common case for biomolecular simulations +appears to be that the time step is recorded in femtoseconds (command +`units real`_ in the input file) and lengths in ångströms. Other cases +are unit-less Lennard-Jones time units. This presents a problem for MDAnalysis because it cannot autodetect the unit from the file. By default we are assuming that the unit for -length is the ångström and for the time is the picosecond. If this is -not true then the user *should supply the appropriate units* in the as +length is the ångström and for the time is the femtosecond. If this is +not true then the user *should supply the appropriate units* in the keywords *timeunit* and/or *lengthunit* to :class:`DCDWriter` and -:class:`DCDReader`. +:class:`~MDAnalysis.core.AtomGroup.Universe` (which then calls +:class:`DCDReader`). + +.. Rubric:: Example: Loading a LAMMPS simulation + +To load a LAMMPS simulation from a LAMMPS data file (using the +:class:`~MDAnalysis.topology.LAMMPSParser.DATAParser`) together with a +LAMMPS DCD with "*real*" provide the keyword *format="LAMMPS*":: + + u = MDAnalysis.Universe("lammps.data", "lammps_real.dcd", format="LAMMPS") + +If the trajectory uses *units nano* then use :: + + u = MDAnalysis.Universe("lammps.data", "lammps_nano.dcd", format="LAMMPS", + lengthunit="nm", timeunit="ns") .. Note:: - Lennard-Jones units are not implemented. See - :mod:`MDAnalysis.units` for other recognized values. + Lennard-Jones units are not implemented. See :mod:`MDAnalysis.units` for + other recognized values and the documentation for the LAMMPS `units + command`_. -.. SeeAlso:: For further discussion follow the reports for `Issue 84`_ and `Issue 64`_. +.. SeeAlso:: + + For further discussion follow the reports for `Issue 84`_ and `Issue 64`_. .. _LAMMPS: http://lammps.sandia.gov/ -.. _DCD: http://lammps.sandia.gov/doc/dump.html +.. _write DCD: http://lammps.sandia.gov/doc/dump.html .. _CHARMM trajectory: http://www.charmm.org/documentation/c36b1/dynamc.html#%20Trajectory .. _AKMA: http://www.charmm.org/documentation/c36b1/usage.html#%20AKMA +.. _units real: http://lammps.sandia.gov/doc/units.html +.. _units command: http://lammps.sandia.gov/doc/units.html .. _`Issue 64`: https://github.com/MDAnalysis/mdanalysis/issues/64 .. _`Issue 84`: https://github.com/MDAnalysis/mdanalysis/issues/84 @@ -79,10 +99,11 @@ class DCDWriter(DCD.DCDWriter): "Angstrom". See :mod:`MDAnalysis.units` for other recognized values. """ - format = "DCD" + format = 'DCD' + flavor = 'LAMMPS' def __init__(self, *args, **kwargs): - self.units = {'time': 'ps', 'length': 'Angstrom'} # must be instance level + self.units = {'time': 'fs', 'length': 'Angstrom'} # must be instance level self.units['time'] = kwargs.pop('timeunit', self.units['time']) self.units['length'] = kwargs.pop('lengthunit', self.units['length']) for unit_type, unit in self.units.items(): @@ -98,14 +119,17 @@ class DCDReader(DCD.DCDReader): """Read a LAMMPS_ DCD trajectory. The units can be set from the constructor with the keyword - arguments *timeunit* and *lengthunit*. The defaults are "ps" and - "Angstrom". See :mod:`MDAnalysis.units` for other recognized - values. + arguments *timeunit* and *lengthunit*. The defaults are "fs" and + "Angstrom", corresponding to LAMMPS `units style`_ "**real**". See + :mod:`MDAnalysis.units` for other recognized values. + + .. _units style: http://lammps.sandia.gov/doc/units.html """ - format = "DCD" + format = 'DCD' + flavor = 'LAMMPS' def __init__(self, dcdfilename, **kwargs): - self.units = {'time': 'ps', 'length': 'Angstrom'} # must be instance level + self.units = {'time': 'fs', 'length': 'Angstrom'} # must be instance level self.units['time'] = kwargs.pop('timeunit', self.units['time']) self.units['length'] = kwargs.pop('lengthunit', self.units['length']) for unit_type, unit in self.units.items(): diff --git a/testsuite/MDAnalysisTests/coordinates/reference.py b/testsuite/MDAnalysisTests/coordinates/reference.py index a785155c55c..a314f665836 100644 --- a/testsuite/MDAnalysisTests/coordinates/reference.py +++ b/testsuite/MDAnalysisTests/coordinates/reference.py @@ -1,6 +1,7 @@ import numpy as np from MDAnalysisTests.datafiles import (PDB_small, PDB, PDB_full, LAMMPSdata, + LAMMPSdata2, LAMMPSdcd2, LAMMPSdata_mini, PSF_TRICLINIC, DCD_TRICLINIC, PSF_NAMD_TRICLINIC, DCD_NAMD_TRICLINIC) @@ -192,6 +193,17 @@ class RefLAMMPSData(object): ], dtype=np.float32) +class RefLAMMPSDataDCD(object): + format = "LAMMPS" + topology = LAMMPSdata2 + trajectory = LAMMPSdcd2 + n_atoms = 12421 + n_frames = 5 + dt = 0.5 # ps per frame + mean_dimensions = np.array( + [ 50.66186142, 47.18824387, 52.33762741, + 90. , 90. , 90. ], dtype=np.float32) + class RefLAMMPSDataMini(object): filename = LAMMPSdata_mini @@ -231,3 +243,4 @@ class RefNAMDtriclinicDCD(object): ref_dimensions = np.array([ [1., 38.426594, 38.393101, 44.759800, 90.000000, 90.000000, 60.028915], ]) + diff --git a/testsuite/MDAnalysisTests/coordinates/test_dcd.py b/testsuite/MDAnalysisTests/coordinates/test_dcd.py index 00b186dd0bb..2a79cfd957e 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_dcd.py +++ b/testsuite/MDAnalysisTests/coordinates/test_dcd.py @@ -134,6 +134,14 @@ def test_volume(self): err_msg="wrong volume for unitcell (no unitcell " "in DCD so this should be 0)") +def test_DCDReader_set_dt(dt=100., frame=3): + u = mda.Universe(PSF, DCD, dt=dt) + assert_almost_equal(u.trajectory[frame].time, frame*dt, + err_msg="setting time step dt={0} failed: " + "actually used dt={1}".format( + dt, u.trajectory._ts_kwargs['dt'])) + assert_almost_equal(u.trajectory.dt, dt, + err_msg="trajectory.dt does not match set dt") class TestDCDWriter(TestCase): def setUp(self): diff --git a/testsuite/MDAnalysisTests/coordinates/test_lammps.py b/testsuite/MDAnalysisTests/coordinates/test_lammps.py index 3ebe0a17eac..c683075e293 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_lammps.py +++ b/testsuite/MDAnalysisTests/coordinates/test_lammps.py @@ -1,14 +1,19 @@ -import MDAnalysis as mda +import os +import numpy as np +import MDAnalysis as mda -from numpy.testing import (assert_equal, assert_raises) +from numpy.testing import (assert_equal, assert_almost_equal, assert_raises, + assert_) +import tempdir from unittest import TestCase from MDAnalysisTests.coordinates.reference import (RefLAMMPSData, - RefLAMMPSDataMini) + RefLAMMPSDataMini, + RefLAMMPSDataDCD) -def test_datareader_VE(): +def test_datareader_ValueError(): from MDAnalysis.coordinates.LAMMPS import DATAReader assert_raises(ValueError, DATAReader, 'filename') @@ -58,3 +63,176 @@ class TestLammpsData_Coords(_TestLammpsData_Coords, RefLAMMPSData): class TestLammpsDataMini_Coords(_TestLammpsData_Coords, RefLAMMPSDataMini): pass + +# need more tests of the LAMMPS DCDReader + +class TestLAMMPSDCDReader(TestCase, RefLAMMPSDataDCD): + flavor = 'LAMMPS' + + def setUp(self): + self.u = mda.Universe(self.topology, self.trajectory, + format=self.format) + + def tearDown(self): + del self.u + + def test_Reader_is_LAMMPS(self): + assert_(self.u.trajectory.flavor, self.flavor) + + def get_frame_from_end(self, offset): + iframe = self.u.trajectory.n_frames - 1 - offset + iframe = iframe if iframe > 0 else 0 + return iframe + + def test_n_atoms(self): + assert_equal(self.u.atoms.n_atoms, self.n_atoms) + + def test_n_frames(self): + assert_equal(self.u.trajectory.n_frames, self.n_frames) + + def test_dimensions(self): + mean_dimensions = np.mean([ts.dimensions for ts in self.u.trajectory], + axis=0) + assert_almost_equal(mean_dimensions, self.mean_dimensions) + + def test_dt(self): + assert_almost_equal(self.u.trajectory.dt, self.dt, + err_msg="Time between frames dt is wrong.") + + def test_Timestep_time(self): + iframe = self.get_frame_from_end(1) + assert_almost_equal(self.u.trajectory[iframe].time, + iframe * self.dt, + err_msg="Time for frame {0} (dt={1}) is wrong.".format( + iframe, self.dt)) + + def test_LAMMPSDCDReader_set_dt(self, dt=1500.): + u = mda.Universe(self.topology, self.trajectory, format=self.format, + dt=dt) + iframe = self.get_frame_from_end(1) + assert_almost_equal(u.trajectory[iframe].time, iframe*dt, + err_msg="setting time step dt={0} failed: " + "actually used dt={1}".format( + dt, u.trajectory._ts_kwargs['dt'])) + + def test_wrong_time_unit(self): + def wrong_load(unit="nm"): + return mda.Universe(self.topology, self.trajectory, format=self.format, + timeunit=unit) + assert_raises(TypeError, wrong_load) + + def test_wrong_unit(self): + def wrong_load(unit="GARBAGE"): + return mda.Universe(self.topology, self.trajectory, format=self.format, + timeunit=unit) + assert_raises(ValueError, wrong_load) + + +class TestLAMMPSDCDWriter(TestCase, RefLAMMPSDataDCD): + flavor = 'LAMMPS' + + def setUp(self): + self.u = mda.Universe(self.topology, self.trajectory, + format=self.format) + # dummy output file + ext = os.path.splitext(self.trajectory)[1] + self.tmpdir = tempdir.TempDir() + self.outfile = os.path.join(self.tmpdir.name, 'lammps-writer-test' + ext) + + def tearDown(self): + try: + os.unlink(self.outfile) + except: + pass + del self.u + del self.tmpdir + + def test_Writer_is_LAMMPS(self): + with mda.Writer(self.outfile, n_atoms=self.u.atoms.n_atoms, + format=self.format) as W: + assert_(W.flavor, self.flavor) + + def test_Writer(self, n_frames=3): + W = mda.Writer(self.outfile, n_atoms=self.u.atoms.n_atoms, + format=self.format) + with self.u.trajectory.OtherWriter(self.outfile) as w: + for ts in self.u.trajectory[:n_frames]: + w.write(ts) + short = mda.Universe(self.topology, self.outfile) + assert_equal(short.trajectory.n_frames, n_frames, + err_msg="number of frames mismatch") + assert_almost_equal(short.trajectory[n_frames - 1].positions, + self.u.trajectory[n_frames - 1].positions, + 6, err_msg="coordinate mismatch between corresponding frames") + + def test_OtherWriter_is_LAMMPS(self): + with self.u.trajectory.OtherWriter(self.outfile) as W: + assert_(W.flavor, self.flavor) + + def test_OtherWriter(self): + times = [] + with self.u.trajectory.OtherWriter(self.outfile) as w: + for ts in self.u.trajectory[::-1]: + times.append(ts.time) + w.write(ts) + # note: the reversed trajectory records times in increasing + # steps, and NOT reversed, i.e. the time markers are not + # attached to their frames. This could be considered a bug + # but DCD has no way to store timestamps. Right now, we'll simply + # test that this is the case and pass. + reversed = mda.Universe(self.topology, self.outfile) + assert_equal(reversed.trajectory.n_frames, self.u.trajectory.n_frames, + err_msg="number of frames mismatch") + rev_times = [ts.time for ts in reversed.trajectory] + assert_almost_equal(rev_times, times[::-1], 6, + err_msg="time steps of written DCD mismatch") + assert_almost_equal(reversed.trajectory[-1].positions, + self.u.trajectory[0].positions, + 6, err_msg="coordinate mismatch between corresponding frames") + +class TestLAMMPSDCDWriterClass(TestCase): + flavor = 'LAMMPS' + + def setUp(self): + # dummy output file + ext = ".dcd" + self.tmpdir = tempdir.TempDir() + self.outfile = os.path.join(self.tmpdir.name, 'lammps-writer-test' + ext) + + def tearDown(self): + try: + os.unlink(self.outfile) + except: + pass + del self.tmpdir + + def test_Writer_is_LAMMPS(self): + with mda.coordinates.LAMMPS.DCDWriter(self.outfile, n_atoms=10) as W: + assert_(W.flavor, self.flavor) + + def test_open(self): + def open_dcd(): + try: + with mda.coordinates.LAMMPS.DCDWriter(self.outfile, n_atoms=10): + pass + except Exception: + return False + else: + return True + assert_(open_dcd(), True) + + def test_wrong_time_unit(self): + def wrong_load(unit="nm"): + with mda.coordinates.LAMMPS.DCDWriter(self.outfile, n_atoms=10, + timeunit=unit): + pass + assert_raises(TypeError, wrong_load) + + def test_wrong_unit(self): + def wrong_load(unit="GARBAGE"): + with mda.coordinates.LAMMPS.DCDWriter(self.outfile, n_atoms=10, + timeunit=unit): + pass + assert_raises(ValueError, wrong_load) + + diff --git a/testsuite/MDAnalysisTests/data/datatest.data b/testsuite/MDAnalysisTests/data/lammps/datatest.data similarity index 100% rename from testsuite/MDAnalysisTests/data/datatest.data rename to testsuite/MDAnalysisTests/data/lammps/datatest.data diff --git a/testsuite/MDAnalysisTests/data/datatest.trz b/testsuite/MDAnalysisTests/data/lammps/datatest.trz similarity index 100% rename from testsuite/MDAnalysisTests/data/datatest.trz rename to testsuite/MDAnalysisTests/data/lammps/datatest.trz diff --git a/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.data.bz2 b/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.data.bz2 new file mode 100644 index 00000000000..c56908fc87d Binary files /dev/null and b/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.data.bz2 differ diff --git a/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.dcd b/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.dcd new file mode 100644 index 00000000000..450b26e3126 Binary files /dev/null and b/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.dcd differ diff --git a/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.in b/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.in new file mode 100644 index 00000000000..9f96bcf7a0a --- /dev/null +++ b/testsuite/MDAnalysisTests/data/lammps/ifabp_apo_100mM.in @@ -0,0 +1,44 @@ +# LAMMPS test run (I-FABP in water with 100 mM NaCL) +# CHARMM 27 force field +# NPT with Verlet and optimized long range forces +# +# Tested with LAMMPS (11 Nov 2013) +# +# Based on psf=../Equilibration/Small/NPT/ifabp_water.psf +# and pdb=../Equilibration/Small/NPT/ifabp_water_1.pdb + +variable prefix index ifabp_apo_100mM + +units real +neigh_modify delay 4 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic + +pair_style lj/charmm/coul/long/opt 8 10 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data ${prefix}.data + +special_bonds charmm + +fix 1 all shake 1e-6 500 0 m 1.0 a 120 +fix 2 all npt temp 300.0 300.0 100 iso 1.0 1.0 1000 + +velocity all create 300.0 3141527 dist gaussian & + mom yes rot yes + +thermo 500 +thermo_style multi +timestep 2.0 + +dump 1 all dcd 250 ${prefix}.dcd +run_style verlet +run 1000 # 2 ps total, 4 frames +undump 1 + + diff --git a/testsuite/MDAnalysisTests/data/mini.data b/testsuite/MDAnalysisTests/data/lammps/mini.data similarity index 100% rename from testsuite/MDAnalysisTests/data/mini.data rename to testsuite/MDAnalysisTests/data/lammps/mini.data diff --git a/testsuite/MDAnalysisTests/data/lammps2.data b/testsuite/MDAnalysisTests/data/lammps2.data deleted file mode 100644 index 700084995c9..00000000000 --- a/testsuite/MDAnalysisTests/data/lammps2.data +++ /dev/null @@ -1,18130 +0,0 @@ -LAMMPS Description - - 2175 atoms - 2168 bonds - 4321 angles - 6426 dihedrals - 2880 impropers - - 5 atom types - 5 bond types - 8 angle types - 7 dihedral types - 6 improper types - - 0.000000 27.233182 xlo xhi - 0.000000 27.233182 ylo yhi - 0.000000 27.233182 zlo zhi - -Masses - - 1 12.01115 # c2 - 2 12.01115 # c3 - 3 1.00797 # hc - 4 1.00797 # hw - 5 15.99940 # o* - -Bond Coeffs - - 1 1.53 299.67 -501.77 679.81 # c c - 2 1.101 345 -691.89 844.6 # c h - 3 1.101 345 -691.89 844.6 # c h - 4 1.53 299.67 -501.77 679.81 # c c - 5 0.97 563.28 -1428.2 1902.1 # h* o* - -Angle Coeffs - - 1 110.77 41.453 -10.604 5.129 # c c h - 2 107.66 39.641 -12.921 -2.4318 # h c h - 3 110.77 41.453 -10.604 5.129 # c c h - 4 112.67 39.516 -7.443 -9.5583 # c c c - 5 107.66 39.641 -12.921 -2.4318 # h c h - 6 110.77 41.453 -10.604 5.129 # c c h - 7 112.67 39.516 -7.443 -9.5583 # c c c - 8 103.7 49.84 -11.6 -8 # h* o* h* - -Dihedral Coeffs - - 1 -0.1432 0 0.0617 0 -0.1083 0 # h c c h - 2 0 0 0.0316 0 -0.1681 0 # c c c h - 3 0 0 0.0514 0 -0.143 0 # c c c c - 4 0 0 0.0316 0 -0.1681 0 # c c c h - 5 0 0 0.0316 0 -0.1681 0 # c c c h - 6 -0.1432 0 0.0617 0 -0.1083 0 # h c c h - 7 0 0 0.0514 0 -0.143 0 # c c c c - -Improper Coeffs - - 1 0.0000 0.0000 # c2 c3 hc hc - 2 0.0000 0.0000 # hc c3 hc hc - 3 0.0000 0.0000 # c3 c2 hc hc - 4 0.0000 0.0000 # c2 c2 c3 hc - 5 0.0000 0.0000 # c2 c2 hc hc - 6 0.0000 0.0000 # c2 c2 c2 hc - -BondBond Coeffs - - 1 3.3872 1.53 1.101 # c c h - 2 5.3316 1.101 1.101 # h c h - 3 3.3872 1.53 1.101 # c c h - 4 0 1.53 1.53 # c c c - 5 5.3316 1.101 1.101 # h c h - 6 3.3872 1.53 1.101 # c c h - 7 0 1.53 1.53 # c c c - 8 -9.5 0.97 0.97 # h* o* h* - -BondAngle Coeffs - - 1 20.754 11.421 1.53 1.101 # c c h - 2 18.103 18.103 1.101 1.101 # h c h - 3 20.754 11.421 1.53 1.101 # c c h - 4 8.016 8.016 1.53 1.53 # c c c - 5 18.103 18.103 1.101 1.101 # h c h - 6 20.754 11.421 1.53 1.101 # c c h - 7 8.016 8.016 1.53 1.53 # c c c - 8 22.35 22.35 0.97 0.97 # h* o* h* - -MiddleBondTorsion Coeffs - - 1 -14.261 -0.5322 -0.4864 1.53 # h c c h - 2 -14.879 -3.6581 -0.3138 1.53 # c c c h - 3 -17.787 -7.1877 0 1.53 # c c c c - 4 -14.879 -3.6581 -0.3138 1.53 # c c c h - 5 -14.879 -3.6581 -0.3138 1.53 # c c c h - 6 -14.261 -0.5322 -0.4864 1.53 # h c c h - 7 -17.787 -7.1877 0 1.53 # c c c c - -EndBondTorsion Coeffs - - 1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 # h c c h - 2 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 # c c c h - 3 -0.0732 0 0 -0.0732 0 0 1.53 1.53 # c c c c - 4 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 # c c c h - 5 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 # c c c h - 6 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 # h c c h - 7 -0.0732 0 0 -0.0732 0 0 1.53 1.53 # c c c c - -AngleTorsion Coeffs - - 1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 # h c c h - 2 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 # c c c h - 3 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 # c c c c - 4 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 # c c c h - 5 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 # c c c h - 6 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 # h c c h - 7 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 # c c c c - -AngleAngleTorsion Coeffs - - 1 0.0 110.77 110.77 # h c c h - 2 0.0 112.67 110.77 # c c c h - 3 0.0 112.67 112.67 # c c c c - 4 0.0 112.67 110.77 # c c c h - 5 0.0 112.67 110.77 # c c c h - 6 0.0 110.77 110.77 # h c c h - 7 0.0 112.67 112.67 # c c c c - -BondBond13 Coeffs - - 1 0.0 1.101 1.101 # h c c h - 2 0.0 1.53 1.101 # c c c h - 3 0.0 1.53 1.53 # c c c c - 4 0.0 1.53 1.101 # c c c h - 5 0.0 1.53 1.101 # c c c h - 6 0.0 1.101 1.101 # h c c h - 7 0.0 1.53 1.53 # c c c c - -AngleAngle Coeffs - - 1 0.2738 -0.4825 0.2738 110.77 110.77 107.66 # c c h h - 2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 # h c h h - 3 0.2738 -0.4825 0.2738 110.77 110.77 107.66 # c c h h - 4 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 # c c c h - 5 0.2738 -0.4825 0.2738 110.77 110.77 107.66 # c c h h - 6 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 # c c c h - -Atoms - -1 1 2 -0.15900 12.760282 17.298727 3.221599 # ethylene_1::C2 c3 -2 1 1 -0.10600 11.530335 16.785106 4.050041 # ethylene_1::C3 c2 -3 1 3 0.05300 12.378752 17.688891 2.268664 # ethylene_1::H4 hc -4 1 3 0.05300 13.299159 18.079753 3.737074 # ethylene_1::H5 hc -5 1 3 0.05300 11.201313 15.820678 3.685196 # ethylene_1::H6 hc -6 1 3 0.05300 11.813417 16.703302 5.089103 # ethylene_1::H7 hc -7 1 1 -0.10600 10.374409 17.730711 3.887305 # ethylene_2::C2 c2 -8 1 1 -0.10600 9.432084 17.724355 5.153659 # ethylene_2::C3 c2 -9 1 3 0.05300 9.826693 17.535607 2.982842 # ethylene_2::H4 hc -10 1 3 0.05300 10.807974 18.743378 3.824830 # ethylene_2::H5 hc -11 1 3 0.05300 9.319400 18.739511 5.518413 # ethylene_2::H6 hc -12 1 3 0.05300 8.461881 17.357432 4.840166 # ethylene_2::H7 hc -13 1 1 -0.10600 9.924384 16.829531 6.344687 # ethylene_3::C2 c2 -14 1 1 -0.10600 8.878832 15.721956 6.770462 # ethylene_3::C3 c2 -15 1 3 0.05300 10.154186 17.447992 7.200944 # ethylene_3::H4 hc -16 1 3 0.05300 10.832811 16.314337 6.033774 # ethylene_3::H5 hc -17 1 3 0.05300 8.227033 15.476902 5.946923 # ethylene_3::H6 hc -18 1 3 0.05300 9.415371 14.826007 7.097540 # ethylene_3::H7 hc -19 1 1 -0.10600 8.048297 16.262490 7.972908 # ethylene_4::C2 c2 -20 1 1 -0.10600 8.606586 15.696766 9.269637 # ethylene_4::C3 c2 -21 1 3 0.05300 7.006297 15.946771 7.859023 # ethylene_4::H4 hc -22 1 3 0.05300 8.099407 17.344466 7.981986 # ethylene_4::H5 hc -23 1 3 0.05300 7.837961 15.133222 9.796099 # ethylene_4::H6 hc -24 1 3 0.05300 9.463916 15.064230 9.062300 # ethylene_4::H7 hc -25 1 1 -0.10600 9.038700 16.924426 10.107918 # ethylene_5::C2 c2 -26 1 1 -0.10600 8.288925 18.169464 9.582537 # ethylene_5::C3 c2 -27 1 3 0.05300 10.109093 17.086042 9.990591 # ethylene_5::H4 hc -28 1 3 0.05300 8.803691 16.759884 11.148047 # ethylene_5::H5 hc -29 1 3 0.05300 8.859234 18.643808 8.788688 # ethylene_5::H6 hc -30 1 3 0.05300 7.315302 17.854359 9.185799 # ethylene_5::H7 hc -31 1 1 -0.10600 8.036482 19.198926 10.711807 # ethylene_6::C2 c2 -32 1 1 -0.10600 8.686305 18.798887 12.079775 # ethylene_6::C3 c2 -33 1 3 0.05300 6.953030 19.281118 10.866671 # ethylene_6::H4 hc -34 1 3 0.05300 8.414810 20.166277 10.403393 # ethylene_6::H5 hc -35 1 3 0.05300 8.148867 19.260385 12.882111 # ethylene_6::H6 hc -36 1 3 0.05300 8.673615 17.716129 12.202246 # ethylene_6::H7 hc -37 1 1 -0.10600 10.156992 19.319237 12.060885 # ethylene_7::C2 c2 -38 1 1 -0.10600 11.083151 18.291313 12.767293 # ethylene_7::C3 c2 -39 1 3 0.05300 10.229111 20.267003 12.502234 # ethylene_7::H4 hc -40 1 3 0.05300 10.475768 19.397071 11.024625 # ethylene_7::H5 hc -41 1 3 0.05300 10.466500 17.668500 13.425751 # ethylene_7::H6 hc -42 1 3 0.05300 11.554991 17.658500 12.029883 # ethylene_7::H7 hc -43 1 1 -0.10600 12.200423 18.971527 13.653642 # ethylene_8::C2 c2 -44 1 1 -0.10600 12.166162 20.531840 13.682839 # ethylene_8::C3 c2 -45 1 3 0.05300 13.175183 18.655993 13.288992 # ethylene_8::H4 hc -46 1 3 0.05300 12.088120 18.617875 14.684308 # ethylene_8::H5 hc -47 1 3 0.05300 12.641464 20.876533 14.599973 # ethylene_8::H6 hc -48 1 3 0.05300 12.752560 20.895121 12.835502 # ethylene_8::H7 hc -49 1 1 -0.10600 10.758558 21.158763 13.596753 # ethylene_9::C2 c2 -50 1 1 -0.10600 10.555996 21.982292 12.321847 # ethylene_9::C3 c2 -51 1 3 0.05300 10.669213 21.858741 14.425321 # ethylene_9::H4 hc -52 1 3 0.05300 9.986222 20.395325 13.709334 # ethylene_9::H5 hc -53 1 3 0.05300 10.615997 23.041503 12.526711 # ethylene_9::H6 hc -54 1 3 0.05300 11.372258 21.710227 11.631582 # ethylene_9::H7 hc -55 1 1 -0.10600 9.235878 21.633951 11.593961 # ethylene_10::C2 c2 -56 1 1 -0.10600 8.064516 22.493281 12.164733 # ethylene_10::C3 c2 -57 1 3 0.05300 9.011475 20.586336 11.680793 # ethylene_10::H4 hc -58 1 3 0.05300 9.340632 21.897078 10.531475 # ethylene_10::H5 hc -59 1 3 0.05300 8.370783 22.787229 13.198556 # ethylene_10::H6 hc -60 1 3 0.05300 7.883554 23.356994 11.602861 # ethylene_10::H7 hc -61 1 1 -0.10600 6.770812 21.624016 12.312609 # ethylene_11::C2 c2 -62 1 1 -0.10600 6.005364 21.624446 10.925188 # ethylene_11::C3 c2 -63 1 3 0.05300 6.131336 22.040559 13.071874 # ethylene_11::H4 hc -64 1 3 0.05300 7.026246 20.606381 12.580353 # ethylene_11::H5 hc -65 1 3 0.05300 6.644796 22.139444 10.203326 # ethylene_11::H6 hc -66 1 3 0.05300 5.880156 20.600681 10.601496 # ethylene_11::H7 hc -67 1 1 -0.10600 4.601429 22.330563 10.917765 # ethylene_12::C2 c2 -68 1 1 -0.10600 4.547051 23.257145 9.634652 # ethylene_12::C3 c2 -69 1 3 0.05300 4.506450 22.954416 11.814820 # ethylene_12::H4 hc -70 1 3 0.05300 3.808518 21.597074 10.894791 # ethylene_12::H5 hc -71 1 3 0.05300 3.571708 23.747733 9.602302 # ethylene_12::H6 hc -72 1 3 0.05300 5.299383 24.003695 9.656687 # ethylene_12::H7 hc -73 1 1 -0.10600 4.740252 22.401653 8.313762 # ethylene_13::C2 c2 -74 1 1 -0.10600 4.089302 23.175786 7.105519 # ethylene_13::C3 c2 -75 1 3 0.05300 4.199948 21.451756 8.447317 # ethylene_13::H4 hc -76 1 3 0.05300 5.787613 22.198830 8.136867 # ethylene_13::H5 hc -77 1 3 0.05300 3.486147 23.989868 7.491702 # ethylene_13::H6 hc -78 1 3 0.05300 4.911790 23.602606 6.527394 # ethylene_13::H7 hc -79 1 1 -0.10600 3.211449 22.305722 6.115093 # ethylene_14::C2 c2 -80 1 1 -0.10600 3.718387 22.703237 4.640775 # ethylene_14::C3 c2 -81 1 3 0.05300 2.160683 22.550463 6.233141 # ethylene_14::H4 hc -82 1 3 0.05300 3.375749 21.242636 6.301970 # ethylene_14::H5 hc -83 1 3 0.05300 2.872238 23.105157 4.091241 # ethylene_14::H6 hc -84 1 3 0.05300 4.472701 23.478241 4.730558 # ethylene_14::H7 hc -85 1 1 -0.10600 4.312654 21.540817 3.808158 # ethylene_15::C2 c2 -86 1 1 -0.10600 3.478915 20.292569 3.834803 # ethylene_15::C3 c2 -87 1 3 0.05300 5.289285 21.285295 4.233729 # ethylene_15::H4 hc -88 1 3 0.05300 4.455598 21.860285 2.781511 # ethylene_15::H5 hc -89 1 3 0.05300 3.956595 19.578307 4.360617 # ethylene_15::H6 hc -90 1 3 0.05300 2.527429 20.510857 4.317036 # ethylene_15::H7 hc -91 1 1 -0.10600 3.187166 19.757509 2.410364 # ethylene_16::C2 c2 -92 1 1 -0.10600 1.749714 19.334249 2.350414 # ethylene_16::C3 c2 -93 1 3 0.05300 3.839359 18.922598 2.164619 # ethylene_16::H4 hc -94 1 3 0.05300 3.343694 20.569435 1.681722 # ethylene_16::H5 hc -95 1 3 0.05300 1.119784 19.997497 2.932401 # ethylene_16::H6 hc -96 1 3 0.05300 1.411586 19.300601 1.301819 # ethylene_16::H7 hc -97 1 1 -0.10600 1.761709 17.896642 2.936213 # ethylene_17::C2 c2 -98 1 1 -0.10600 1.337576 16.910039 1.915606 # ethylene_17::C3 c2 -99 1 3 0.05300 1.099644 17.871602 3.732681 # ethylene_17::H4 hc -100 1 3 0.05300 2.755060 17.658960 3.290805 # ethylene_17::H5 hc -101 1 3 0.05300 0.527028 16.305879 2.351773 # ethylene_17::H6 hc -102 1 3 0.05300 0.981310 17.401086 1.030625 # ethylene_17::H7 hc -103 1 1 -0.10600 2.501212 15.958483 1.587774 # ethylene_18::C2 c2 -104 1 1 -0.10600 3.411846 16.650125 0.572415 # ethylene_18::C3 c2 -105 1 3 0.05300 2.108742 15.044732 1.142336 # ethylene_18::H4 hc -106 1 3 0.05300 3.056208 15.713258 2.479861 # ethylene_18::H5 hc -107 1 3 0.05300 3.211577 16.303605 26.805432 # ethylene_18::H6 hc -108 1 3 0.05300 3.208821 17.732984 0.627104 # ethylene_18::H7 hc -109 1 1 -0.10600 4.916854 16.435139 0.950579 # ethylene_19::C2 c2 -110 1 1 -0.10600 5.089918 15.656247 2.295295 # ethylene_19::C3 c2 -111 1 3 0.05300 5.449639 17.393190 0.981358 # ethylene_19::H4 hc -112 1 3 0.05300 5.340746 15.805722 0.174394 # ethylene_19::H5 hc -113 1 3 0.05300 4.740070 14.641949 2.194843 # ethylene_19::H6 hc -114 1 3 0.05300 6.174717 15.636836 2.510528 # ethylene_19::H7 hc -115 1 1 -0.10600 4.400117 16.380231 3.500054 # ethylene_20::C2 c2 -116 1 1 -0.10600 5.438907 16.358693 4.651382 # ethylene_20::C3 c2 -117 1 3 0.05300 3.507263 15.828341 3.792745 # ethylene_20::H4 hc -118 1 3 0.05300 4.146999 17.398928 3.228180 # ethylene_20::H5 hc -119 1 3 0.05300 4.903579 16.075116 5.566627 # ethylene_20::H6 hc -120 1 3 0.05300 6.198521 15.623387 4.450788 # ethylene_20::H7 hc -121 1 1 -0.10600 6.080398 17.714570 4.898834 # ethylene_21::C2 c2 -122 1 1 -0.10600 5.167329 18.871749 4.728556 # ethylene_21::C3 c2 -123 1 3 0.05300 6.890830 17.835806 4.185602 # ethylene_21::H4 hc -124 1 3 0.05300 6.493324 17.737270 5.903322 # ethylene_21::H5 hc -125 1 3 0.05300 5.247058 19.334797 3.757330 # ethylene_21::H6 hc -126 1 3 0.05300 4.137264 18.500746 4.914960 # ethylene_21::H7 hc -127 1 1 -0.10600 5.546740 19.824268 5.850673 # ethylene_22::C2 c2 -128 1 1 -0.10600 6.848393 20.563882 5.396896 # ethylene_22::C3 c2 -129 1 3 0.05300 5.733709 19.274397 6.775478 # ethylene_22::H4 hc -130 1 3 0.05300 4.752206 20.557833 6.013415 # ethylene_22::H5 hc -131 1 3 0.05300 6.691732 21.641600 5.460882 # ethylene_22::H6 hc -132 1 3 0.05300 7.657872 20.287800 6.078340 # ethylene_22::H7 hc -133 1 1 -0.10600 7.298721 20.175522 3.890167 # ethylene_23::C2 c2 -134 1 1 -0.10600 7.607316 21.494841 3.163881 # ethylene_23::C3 c2 -135 1 3 0.05300 6.492972 19.667569 3.385960 # ethylene_23::H4 hc -136 1 3 0.05300 8.179092 19.542448 3.909353 # ethylene_23::H5 hc -137 1 3 0.05300 7.315487 22.240693 3.799313 # ethylene_23::H6 hc -138 1 3 0.05300 8.680873 21.555611 3.010198 # ethylene_23::H7 hc -139 1 1 -0.10600 6.902627 21.762649 1.813419 # ethylene_24::C2 c2 -140 1 1 -0.10600 6.139847 20.582434 1.270318 # ethylene_24::C3 c2 -141 1 3 0.05300 7.638038 22.071916 1.099826 # ethylene_24::H4 hc -142 1 3 0.05300 6.198814 22.584860 1.951782 # ethylene_24::H5 hc -143 1 3 0.05300 6.337065 19.714535 1.889300 # ethylene_24::H6 hc -144 1 3 0.05300 5.074175 20.802861 1.284351 # ethylene_24::H7 hc -145 1 1 -0.10600 6.588428 20.268210 27.025204 # ethylene_25::C2 c2 -146 1 1 -0.10600 7.843730 21.090924 26.522347 # ethylene_25::C3 c2 -147 1 3 0.05300 5.754265 20.500744 26.361353 # ethylene_25::H4 hc -148 1 3 0.05300 6.810587 19.207762 26.941498 # ethylene_25::H5 hc -149 1 3 0.05300 8.340345 21.582374 0.116478 # ethylene_25::H6 hc -150 1 3 0.05300 8.551226 20.418497 26.030419 # ethylene_25::H7 hc -151 1 1 -0.10600 7.318223 22.140109 25.509695 # ethylene_26::C2 c2 -152 1 1 -0.10600 6.912690 21.477645 24.161868 # ethylene_26::C3 c2 -153 1 3 0.05300 8.171281 22.814613 25.283614 # ethylene_26::H4 hc -154 1 3 0.05300 6.518511 22.723202 25.930242 # ethylene_26::H5 hc -155 1 3 0.05300 7.318733 20.477660 24.078398 # ethylene_26::H6 hc -156 1 3 0.05300 5.812524 21.438753 24.122725 # ethylene_26::H7 hc -157 1 1 -0.10600 7.432482 22.396107 23.049509 # ethylene_27::C2 c2 -158 1 1 -0.10600 8.933027 22.206428 22.782889 # ethylene_27::C3 c2 -159 1 3 0.05300 7.213859 23.430983 23.283681 # ethylene_27::H4 hc -160 1 3 0.05300 6.901829 22.131060 22.139313 # ethylene_27::H5 hc -161 1 3 0.05300 9.110672 22.273906 21.710879 # ethylene_27::H6 hc -162 1 3 0.05300 9.467031 23.010764 23.271909 # ethylene_27::H7 hc -163 1 1 -0.10600 9.487195 20.861769 23.277417 # ethylene_28::C2 c2 -164 1 1 -0.10600 10.537178 20.506493 22.201614 # ethylene_28::C3 c2 -165 1 3 0.05300 8.697136 20.108376 23.302882 # ethylene_28::H4 hc -166 1 3 0.05300 9.945320 20.975582 24.254329 # ethylene_28::H5 hc -167 1 3 0.05300 10.751361 21.388439 21.606844 # ethylene_28::H6 hc -168 1 3 0.05300 11.453699 20.208391 22.721599 # ethylene_28::H7 hc -169 1 1 -0.10600 10.127709 19.360761 21.283949 # ethylene_29::C2 c2 -170 1 1 -0.10600 9.085663 19.949582 20.333001 # ethylene_29::C3 c2 -171 1 3 0.05300 9.711570 18.542265 21.840874 # ethylene_29::H4 hc -172 1 3 0.05300 10.998710 19.023029 20.709134 # ethylene_29::H5 hc -173 1 3 0.05300 8.771699 20.890912 20.712121 # ethylene_29::H6 hc -174 1 3 0.05300 9.518292 20.076699 19.338590 # ethylene_29::H7 hc -175 1 1 -0.10600 7.880230 19.024357 20.259420 # ethylene_30::C2 c2 -176 1 1 -0.10600 7.629773 18.806098 18.794300 # ethylene_30::C3 c2 -177 1 3 0.05300 7.011536 19.510420 20.711767 # ethylene_30::H4 hc -178 1 3 0.05300 8.085089 18.092199 20.754476 # ethylene_30::H5 hc -179 1 3 0.05300 6.622719 18.407582 18.651851 # ethylene_30::H6 hc -180 1 3 0.05300 7.703484 19.750865 18.283207 # ethylene_30::H7 hc -181 1 1 -0.10600 8.645393 17.829245 18.202236 # ethylene_31::C2 c2 -182 1 1 -0.10600 9.624150 17.233181 19.243806 # ethylene_31::C3 c2 -183 1 3 0.05300 9.215299 18.325766 17.428125 # ethylene_31::H4 hc -184 1 3 0.05300 8.112078 17.072261 17.792624 # ethylene_31::H5 hc -185 1 3 0.05300 10.549108 17.798655 19.249628 # ethylene_31::H6 hc -186 1 3 0.05300 9.161506 17.295201 20.224829 # ethylene_31::H7 hc -187 1 1 -0.10600 9.928369 15.707479 18.932096 # ethylene_32::C2 c2 -188 1 1 -0.10600 9.116501 15.196780 17.694307 # ethylene_32::C3 c2 -189 1 3 0.05300 9.689517 15.104988 19.802191 # ethylene_32::H4 hc -190 1 3 0.05300 10.986996 15.612847 18.713890 # ethylene_32::H5 hc -191 1 3 0.05300 8.606923 14.278062 17.987278 # ethylene_32::H6 hc -192 1 3 0.05300 8.381788 15.889603 17.394914 # ethylene_32::H7 hc -193 1 1 -0.10600 10.061529 14.850376 16.485589 # ethylene_33::C2 c2 -194 1 1 -0.10600 9.811889 15.892960 15.362569 # ethylene_33::C3 c2 -195 1 3 0.05300 9.825613 13.844449 16.111598 # ethylene_33::H4 hc -196 1 3 0.05300 11.085523 14.898756 16.799544 # ethylene_33::H5 hc -197 1 3 0.05300 10.759873 16.290931 15.009316 # ethylene_33::H6 hc -198 1 3 0.05300 9.261424 15.437038 14.537821 # ethylene_33::H7 hc -199 1 1 -0.10600 8.982239 16.993354 15.997442 # ethylene_34::C2 c2 -200 1 1 -0.10600 7.537033 16.842295 15.476510 # ethylene_34::C3 c2 -201 1 3 0.05300 9.382187 17.957858 15.695557 # ethylene_34::H4 hc -202 1 3 0.05300 9.059367 16.905351 17.033433 # ethylene_34::H5 hc -203 1 3 0.05300 7.180080 17.820094 15.150138 # ethylene_34::H6 hc -204 1 3 0.05300 7.509106 16.144509 14.649391 # ethylene_34::H7 hc -205 1 1 -0.10600 6.638287 16.334611 16.649101 # ethylene_35::C2 c2 -206 1 1 -0.10600 6.605422 14.830638 16.463777 # ethylene_35::C3 c2 -207 1 3 0.05300 5.631127 16.746220 16.546771 # ethylene_35::H4 hc -208 1 3 0.05300 7.019429 16.573513 17.604666 # ethylene_35::H5 hc -209 1 3 0.05300 6.353399 14.635729 15.418628 # ethylene_35::H6 hc -210 1 3 0.05300 7.584689 14.417804 16.665817 # ethylene_35::H7 hc -211 1 1 -0.10600 5.579954 14.133413 17.303754 # ethylene_36::C2 c2 -212 1 1 -0.10600 6.345495 13.385869 18.455778 # ethylene_36::C3 c2 -213 1 3 0.05300 5.033021 13.412701 16.709942 # ethylene_36::H4 hc -214 1 3 0.05300 4.912559 14.853677 17.698614 # ethylene_36::H5 hc -215 1 3 0.05300 6.533551 12.355049 18.182766 # ethylene_36::H6 hc -216 1 3 0.05300 7.301662 13.892799 18.628197 # ethylene_36::H7 hc -217 1 1 -0.10600 5.538414 13.446305 19.752089 # ethylene_37::C2 c2 -218 1 1 -0.10600 4.235963 14.210578 19.504786 # ethylene_37::C3 c2 -219 1 3 0.05300 6.111778 13.960628 20.481469 # ethylene_37::H4 hc -220 1 3 0.05300 5.322560 12.444348 20.115841 # ethylene_37::H5 hc -221 1 3 0.05300 3.883584 14.646819 20.445645 # ethylene_37::H6 hc -222 1 3 0.05300 4.377807 14.957447 18.820530 # ethylene_37::H7 hc -223 1 1 -0.10600 3.215561 13.201489 19.005140 # ethylene_38::C2 c2 -224 1 1 -0.10600 3.940271 11.851890 18.837709 # ethylene_38::C3 c2 -225 1 3 0.05300 2.868551 13.530016 18.017935 # ethylene_38::H4 hc -226 1 3 0.05300 2.365398 13.111956 19.664314 # ethylene_38::H5 hc -227 1 3 0.05300 3.702184 11.453648 17.850629 # ethylene_38::H6 hc -228 1 3 0.05300 5.014599 12.000723 18.894436 # ethylene_38::H7 hc -229 1 1 -0.10600 3.493563 10.820635 19.894807 # ethylene_39::C2 c2 -230 1 1 -0.10600 2.597129 11.432993 21.018940 # ethylene_39::C3 c2 -231 1 3 0.05300 4.396944 10.425266 20.371956 # ethylene_39::H4 hc -232 1 3 0.05300 2.970538 10.006528 19.411149 # ethylene_39::H5 hc -233 1 3 0.05300 1.557592 11.190607 20.794954 # ethylene_39::H6 hc -234 1 3 0.05300 2.862917 10.992914 21.974995 # ethylene_39::H7 hc -235 1 1 -0.10600 2.720943 12.966825 21.117897 # ethylene_40::C2 c2 -236 1 1 -0.10600 3.221042 13.280758 22.536824 # ethylene_40::C3 c2 -237 1 3 0.05300 1.748116 13.443649 20.950123 # ethylene_40::H4 hc -238 1 3 0.05300 3.438958 13.320207 20.417869 # ethylene_40::H5 hc -239 1 3 0.05300 2.547523 12.893226 23.267639 # ethylene_40::H6 hc -240 1 3 0.05300 4.178888 12.798024 22.659588 # ethylene_40::H7 hc -241 1 1 -0.10600 3.451388 14.772800 22.740674 # ethylene_41::C2 c2 -242 1 1 -0.10600 2.428302 15.365319 23.726685 # ethylene_41::C3 c2 -243 1 3 0.05300 3.372955 15.291403 21.790660 # ethylene_41::H4 hc -244 1 3 0.05300 4.454134 14.925036 23.148534 # ethylene_41::H5 hc -245 1 3 0.05300 2.951501 15.673444 24.631922 # ethylene_41::H6 hc -246 1 3 0.05300 1.973777 16.240652 23.274273 # ethylene_41::H7 hc -247 1 1 -0.10600 1.294821 14.388955 24.136065 # ethylene_42::C2 c2 -248 1 1 -0.10600 1.382756 14.185254 25.642922 # ethylene_42::C3 c2 -249 1 3 0.05300 1.424128 13.435324 23.634715 # ethylene_42::H4 hc -250 1 3 0.05300 0.325580 14.800469 23.867645 # ethylene_42::H5 hc -251 1 3 0.05300 0.856563 13.250315 25.893592 # ethylene_42::H6 hc -252 1 3 0.05300 2.415183 14.111684 25.963396 # ethylene_42::H7 hc -253 1 1 -0.10600 0.643459 15.369636 26.349330 # ethylene_43::C2 c2 -254 1 1 -0.10600 0.041073 16.348547 25.304240 # ethylene_43::C3 c2 -255 1 3 0.05300 1.412935 15.921418 26.900286 # ethylene_43::H4 hc -256 1 3 0.05300 27.136175 15.059647 27.045082 # ethylene_43::H5 hc -257 1 3 0.05300 0.775341 16.551362 24.522805 # ethylene_43::H6 hc -258 1 3 0.05300 26.376335 15.921926 24.869769 # ethylene_43::H7 hc -259 1 1 -0.10600 26.951920 17.648199 26.042841 # ethylene_44::C2 c2 -260 1 1 -0.10600 25.465284 18.082767 25.813693 # ethylene_44::C3 c2 -261 1 3 0.05300 0.388155 18.436371 25.729330 # ethylene_44::H4 hc -262 1 3 0.05300 27.085028 17.469131 27.114993 # ethylene_44::H5 hc -263 1 3 0.05300 25.017552 17.445033 25.044486 # ethylene_44::H6 hc -264 1 3 0.05300 24.900851 17.973025 26.741729 # ethylene_44::H7 hc -265 1 1 -0.10600 25.415040 19.586662 25.340141 # ethylene_45::C2 c2 -266 1 1 -0.10600 24.506130 19.851918 24.075473 # ethylene_45::C3 c2 -267 1 3 0.05300 26.439024 19.878656 25.079431 # ethylene_45::H4 hc -268 1 3 0.05300 25.078332 20.208024 26.156389 # ethylene_45::H5 hc -269 1 3 0.05300 23.467151 19.788419 24.381361 # ethylene_45::H6 hc -270 1 3 0.05300 24.701927 20.864430 23.719835 # ethylene_45::H7 hc -271 1 1 -0.10600 24.739646 18.875514 22.918154 # ethylene_46::C2 c2 -272 1 1 -0.10600 25.018552 19.749888 21.640000 # ethylene_46::C3 c2 -273 1 3 0.05300 23.838313 18.273814 22.761618 # ethylene_46::H4 hc -274 1 3 0.05300 25.585866 18.229976 23.126990 # ethylene_46::H5 hc -275 1 3 0.05300 25.032058 19.130038 20.768917 # ethylene_46::H6 hc -276 1 3 0.05300 24.223648 20.494027 21.528590 # ethylene_46::H7 hc -277 1 1 -0.10600 26.382965 20.464223 21.774440 # ethylene_47::C2 c2 -278 1 1 -0.10600 0.136576 20.061918 20.635006 # ethylene_47::C3 c2 -279 1 3 0.05300 26.818345 20.238487 22.739570 # ethylene_47::H4 hc -280 1 3 0.05300 26.204714 21.546563 21.708583 # ethylene_47::H5 hc -281 1 3 0.05300 0.434009 20.956445 20.084475 # ethylene_47::H6 hc -282 1 3 0.05300 1.018402 19.604128 21.076590 # ethylene_47::H7 hc -283 1 1 -0.10600 26.710128 19.067253 19.661057 # ethylene_48::C2 c2 -284 1 1 -0.10600 26.091516 17.859812 20.389032 # ethylene_48::C3 c2 -285 1 3 0.05300 0.218539 18.720286 18.943588 # ethylene_48::H4 hc -286 1 3 0.05300 25.912343 19.581437 19.124630 # ethylene_48::H5 hc -287 1 3 0.05300 26.450689 17.866875 21.427811 # ethylene_48::H6 hc -288 1 3 0.05300 25.017481 17.891857 20.377938 # ethylene_48::H7 hc -289 1 1 -0.10600 26.552355 16.567101 19.767047 # ethylene_49::C2 c2 -290 1 1 -0.10600 25.384925 16.057977 18.899574 # ethylene_49::C3 c2 -291 1 3 0.05300 26.809148 15.829615 20.530096 # ethylene_49::H4 hc -292 1 3 0.05300 0.191179 16.751987 19.122603 # ethylene_49::H5 hc -293 1 3 0.05300 24.711964 16.889941 18.694630 # ethylene_49::H6 hc -294 1 3 0.05300 25.783643 15.691039 17.951092 # ethylene_49::H7 hc -295 1 1 -0.10600 24.599344 14.935681 19.536390 # ethylene_50::C2 c2 -296 1 1 -0.10600 23.083856 15.171840 19.258967 # ethylene_50::C3 c2 -297 1 3 0.05300 24.758694 14.968754 20.623929 # ethylene_50::H4 hc -298 1 3 0.05300 24.907766 13.974550 19.152658 # ethylene_50::H5 hc -299 1 3 0.05300 22.827790 16.222223 19.452378 # ethylene_50::H6 hc -300 1 3 0.05300 22.850146 14.927227 18.224092 # ethylene_50::H7 hc -301 1 1 -0.10600 22.292841 14.306363 20.177469 # ethylene_51::C2 c2 -302 1 1 -0.10600 21.929955 13.134659 19.292615 # ethylene_51::C3 c2 -303 1 3 0.05300 21.372272 14.821718 20.486494 # ethylene_51::H4 hc -304 1 3 0.05300 22.853668 14.015481 21.024311 # ethylene_51::H5 hc -305 1 3 0.05300 20.847824 12.994508 19.296987 # ethylene_51::H6 hc -306 1 3 0.05300 22.258238 13.336234 18.270711 # ethylene_51::H7 hc -307 1 1 -0.10600 22.595645 11.830043 19.791071 # ethylene_52::C2 c2 -308 1 1 -0.10600 23.409192 11.959822 21.119418 # ethylene_52::C3 c2 -309 1 3 0.05300 23.309388 11.514128 19.016543 # ethylene_52::H4 hc -310 1 3 0.05300 21.894396 11.124316 19.883759 # ethylene_52::H5 hc -311 1 3 0.05300 24.390835 11.500050 21.002792 # ethylene_52::H6 hc -312 1 3 0.05300 23.549913 13.000596 21.364239 # ethylene_52::H7 hc -313 1 1 -0.10600 22.640239 11.267946 22.311968 # ethylene_53::C2 c2 -314 1 1 -0.10600 21.132764 10.921858 21.938122 # ethylene_53::C3 c2 -315 1 3 0.05300 22.661099 11.918719 23.186036 # ethylene_53::H4 hc -316 1 3 0.05300 23.154896 10.337626 22.553351 # ethylene_53::H5 hc -317 1 3 0.05300 20.720050 10.256427 22.679441 # ethylene_53::H6 hc -318 1 3 0.05300 20.575927 11.868869 21.974802 # ethylene_53::H7 hc -319 1 1 -0.10600 20.913043 10.327769 20.508198 # ethylene_54::C2 c2 -320 1 1 -0.10600 19.922909 9.118607 20.503488 # ethylene_54::C3 c2 -321 1 3 0.05300 21.881054 9.924400 20.152079 # ethylene_54::H4 hc -322 1 3 0.05300 20.549102 11.099706 19.823693 # ethylene_54::H5 hc -323 1 3 0.05300 19.789593 8.784287 21.538366 # ethylene_54::H6 hc -324 1 3 0.05300 18.963158 9.416473 20.089420 # ethylene_54::H7 hc -325 1 1 -0.10600 20.528996 7.948588 19.696961 # ethylene_55::C2 c2 -326 1 1 -0.10600 20.310868 6.584337 20.406072 # ethylene_55::C3 c2 -327 1 3 0.05300 21.570195 8.123574 19.536564 # ethylene_55::H4 hc -328 1 3 0.05300 20.030164 7.916592 18.729600 # ethylene_55::H5 hc -329 1 3 0.05300 19.579533 6.707712 21.195817 # ethylene_55::H6 hc -330 1 3 0.05300 19.908377 5.882901 19.670898 # ethylene_55::H7 hc -331 1 1 -0.10600 21.607541 5.977063 20.998850 # ethylene_56::C2 c2 -332 1 1 -0.10600 22.799947 6.943946 20.892450 # ethylene_56::C3 c2 -333 1 3 0.05300 21.845509 5.064061 20.453198 # ethylene_56::H4 hc -334 1 3 0.05300 21.436184 5.730053 22.044353 # ethylene_56::H5 hc -335 1 3 0.05300 23.639618 6.455624 20.407623 # ethylene_56::H6 hc -336 1 3 0.05300 22.525621 7.824142 20.348528 # ethylene_56::H7 hc -337 1 1 -0.10600 23.166912 7.339623 22.316086 # ethylene_57::C2 c2 -338 1 1 -0.10600 24.599373 6.982437 22.734972 # ethylene_57::C3 c2 -339 1 3 0.05300 22.489659 6.813203 22.990194 # ethylene_57::H4 hc -340 1 3 0.05300 23.016207 8.407653 22.441615 # ethylene_57::H5 hc -341 1 3 0.05300 24.722568 7.219982 23.790039 # ethylene_57::H6 hc -342 1 3 0.05300 24.751123 5.911646 22.597246 # ethylene_57::H7 hc -343 1 1 -0.10600 25.679313 7.752433 21.935833 # ethylene_58::C2 c2 -344 1 1 -0.10600 26.814404 6.771032 21.627978 # ethylene_58::C3 c2 -345 1 3 0.05300 26.052356 8.592182 22.504157 # ethylene_58::H4 hc -346 1 3 0.05300 25.245078 8.104976 20.990624 # ethylene_58::H5 hc -347 1 3 0.05300 26.515144 5.747941 21.859780 # ethylene_58::H6 hc -348 1 3 0.05300 27.086651 6.843531 20.582082 # ethylene_58::H7 hc -349 1 1 -0.10600 0.780908 7.233238 22.559822 # ethylene_59::C2 c2 -350 1 1 -0.10600 2.129977 7.434243 21.823711 # ethylene_59::C3 c2 -351 1 3 0.05300 0.925701 6.460276 23.316229 # ethylene_59::H4 hc -352 1 3 0.05300 0.499732 8.155475 23.057886 # ethylene_59::H5 hc -353 1 3 0.05300 2.396060 8.498874 21.866378 # ethylene_59::H6 hc -354 1 3 0.05300 2.913243 6.846632 22.301752 # ethylene_59::H7 hc -355 1 1 -0.10600 1.959689 7.024918 20.391424 # ethylene_60::C2 c2 -356 1 2 -0.15900 2.365234 5.546854 20.309210 # ethylene_60::C3 c3 -357 1 3 0.05300 2.667953 7.604852 19.784986 # ethylene_60::H4 hc -358 1 3 0.05300 0.969079 7.196417 20.039723 # ethylene_60::H5 hc -359 1 3 0.05300 2.875479 5.282197 21.239717 # ethylene_60::H6 hc -360 1 3 0.05300 1.464602 4.925853 20.211439 # ethylene_60::H7 hc -361 1 3 0.05300 13.395324 16.465273 2.949729 # H_head hc -362 1 3 0.05300 3.054419 5.382147 19.496789 # H_tail hc -363 2 2 -0.15900 2.166247 2.892835 4.355058 # ethylene_1::C2 c3 -364 2 1 -0.10600 2.367927 4.269420 4.945249 # ethylene_1::C3 c2 -365 2 3 0.05300 1.101186 2.778109 4.111173 # ethylene_1::H4 hc -366 2 3 0.05300 2.737247 2.828391 3.456320 # ethylene_1::H5 hc -367 2 3 0.05300 2.513238 4.172358 6.026932 # ethylene_1::H6 hc -368 2 3 0.05300 3.200935 4.765406 4.501886 # ethylene_1::H7 hc -369 2 1 -0.10600 1.084941 4.970193 4.679133 # ethylene_2::C2 c2 -370 2 1 -0.10600 1.240495 5.942909 3.481039 # ethylene_2::C3 c2 -371 2 3 0.05300 0.832565 5.569376 5.565308 # ethylene_2::H4 hc -372 2 3 0.05300 0.286789 4.257999 4.493802 # ethylene_2::H5 hc -373 2 3 0.05300 0.868594 5.416915 2.703382 # ethylene_2::H6 hc -374 2 3 0.05300 0.641820 6.827113 3.620895 # ethylene_2::H7 hc -375 2 1 -0.10600 2.720711 6.320536 3.077255 # ethylene_3::C2 c2 -376 2 1 -0.10600 3.133260 6.068447 1.529791 # ethylene_3::C3 c2 -377 2 3 0.05300 3.407768 5.776156 3.696949 # ethylene_3::H4 hc -378 2 3 0.05300 2.850876 7.363621 3.279916 # ethylene_3::H5 hc -379 2 3 0.05300 3.298161 7.042061 1.062925 # ethylene_3::H6 hc -380 2 3 0.05300 4.075479 5.516698 1.507967 # ethylene_3::H7 hc -381 2 1 -0.10600 2.113008 5.342564 0.623155 # ethylene_4::C2 c2 -382 2 1 -0.10600 0.902232 4.818872 1.350894 # ethylene_4::C3 c2 -383 2 3 0.05300 2.620980 4.501172 0.145254 # ethylene_4::H4 hc -384 2 3 0.05300 1.785379 6.027409 27.079172 # ethylene_4::H5 hc -385 2 3 0.05300 1.204246 4.168823 2.167749 # ethylene_4::H6 hc -386 2 3 0.05300 0.291763 5.660696 1.690601 # ethylene_4::H7 hc -387 2 1 -0.10600 0.112450 4.079379 0.340727 # ethylene_5::C2 c2 -388 2 1 -0.10600 0.137754 2.521514 0.554351 # ethylene_5::C3 c2 -389 2 3 0.05300 0.457498 4.343364 26.589132 # ethylene_5::H4 hc -390 2 3 0.05300 26.316596 4.427624 0.463627 # ethylene_5::H5 hc -391 2 3 0.05300 26.356999 2.136058 0.454435 # ethylene_5::H6 hc -392 2 3 0.05300 0.763144 2.073208 27.016029 # ethylene_5::H7 hc -393 2 1 -0.10600 0.695963 2.126163 1.948031 # ethylene_6::C2 c2 -394 2 1 -0.10600 2.118331 1.489449 1.881052 # ethylene_6::C3 c2 -395 2 3 0.05300 0.018573 1.396032 2.388778 # ethylene_6::H4 hc -396 2 3 0.05300 0.722630 2.992749 2.584849 # ethylene_6::H5 hc -397 2 3 0.05300 2.451417 1.535361 0.861233 # ethylene_6::H6 hc -398 2 3 0.05300 2.798723 2.036356 2.478892 # ethylene_6::H7 hc -399 2 1 -0.10600 2.100737 0.007142 2.357094 # ethylene_7::C2 c2 -400 2 1 -0.10600 3.078083 26.435554 1.506445 # ethylene_7::C3 c2 -401 2 3 0.05300 1.098673 26.831458 2.227557 # ethylene_7::H4 hc -402 2 3 0.05300 2.388747 27.181154 3.399785 # ethylene_7::H5 hc -403 2 3 0.05300 2.537690 25.703118 0.903220 # ethylene_7::H6 hc -404 2 3 0.05300 3.634303 27.091629 0.863407 # ethylene_7::H7 hc -405 2 1 -0.10600 4.079498 25.704490 2.435608 # ethylene_8::C2 c2 -406 2 1 -0.10600 5.460992 26.320868 2.276665 # ethylene_8::C3 c2 -407 2 3 0.05300 4.135250 24.655247 2.148229 # ethylene_8::H4 hc -408 2 3 0.05300 3.753112 25.784246 3.466648 # ethylene_8::H5 hc -409 2 3 0.05300 5.881974 26.148014 1.290911 # ethylene_8::H6 hc -410 2 3 0.05300 5.315444 0.143601 2.443374 # ethylene_8::H7 hc -411 2 1 -0.10600 6.402076 25.880142 3.370626 # ethylene_9::C2 c2 -412 2 1 -0.10600 7.090908 24.617389 2.863983 # ethylene_9::C3 c2 -413 2 3 0.05300 5.852387 25.673966 4.286983 # ethylene_9::H4 hc -414 2 3 0.05300 7.155673 26.655796 3.553836 # ethylene_9::H5 hc -415 2 3 0.05300 6.614082 24.279724 1.942925 # ethylene_9::H6 hc -416 2 3 0.05300 8.151125 24.794937 2.699589 # ethylene_9::H7 hc -417 2 1 -0.10600 6.889035 23.598007 3.962640 # ethylene_10::C2 c2 -418 2 1 -0.10600 8.287540 22.985227 4.338503 # ethylene_10::C3 c2 -419 2 3 0.05300 6.187016 22.822180 3.614423 # ethylene_10::H4 hc -420 2 3 0.05300 6.464052 24.092052 4.839547 # ethylene_10::H5 hc -421 2 3 0.05300 8.156558 22.017185 4.847561 # ethylene_10::H6 hc -422 2 3 0.05300 8.893361 22.862818 3.446195 # ethylene_10::H7 hc -423 2 1 -0.10600 8.916973 23.936613 5.251861 # ethylene_11::C2 c2 -424 2 1 -0.10600 9.097312 23.412780 6.652602 # ethylene_11::C3 c2 -425 2 3 0.05300 8.318564 24.835339 5.279601 # ethylene_11::H4 hc -426 2 3 0.05300 9.898896 24.180440 4.845850 # ethylene_11::H5 hc -427 2 3 0.05300 8.452676 23.947042 7.325236 # ethylene_11::H6 hc -428 2 3 0.05300 8.843902 22.346794 6.670945 # ethylene_11::H7 hc -429 2 1 -0.10600 10.570184 23.577275 7.045131 # ethylene_12::C2 c2 -430 2 1 -0.10600 11.029587 22.355427 7.908371 # ethylene_12::C3 c2 -431 2 3 0.05300 10.631600 24.498269 7.614967 # ethylene_12::H4 hc -432 2 3 0.05300 11.184693 23.649211 6.140189 # ethylene_12::H5 hc -433 2 3 0.05300 11.525020 22.757607 8.775644 # ethylene_12::H6 hc -434 2 3 0.05300 10.165242 21.795013 8.235336 # ethylene_12::H7 hc -435 2 1 -0.10600 12.042929 21.407148 7.228810 # ethylene_13::C2 c2 -436 2 1 -0.10600 12.638125 21.968383 5.938724 # ethylene_13::C3 c2 -437 2 3 0.05300 11.535606 20.473087 7.000691 # ethylene_13::H4 hc -438 2 3 0.05300 12.855502 21.198179 7.931436 # ethylene_13::H5 hc -439 2 3 0.05300 12.523667 23.040721 5.908869 # ethylene_13::H6 hc -440 2 3 0.05300 13.699126 21.706260 5.892499 # ethylene_13::H7 hc -441 2 1 -0.10600 11.919107 21.314239 4.784348 # ethylene_14::C2 c2 -442 2 1 -0.10600 12.263074 21.978993 3.441981 # ethylene_14::C3 c2 -443 2 3 0.05300 10.845283 21.451157 4.950991 # ethylene_14::H4 hc -444 2 3 0.05300 12.140111 20.259073 4.752160 # ethylene_14::H5 hc -445 2 3 0.05300 12.615968 21.205669 2.765342 # ethylene_14::H6 hc -446 2 3 0.05300 11.375942 22.436921 3.022971 # ethylene_14::H7 hc -447 2 1 -0.10600 13.354783 23.036323 3.552404 # ethylene_15::C2 c2 -448 2 1 -0.10600 12.706268 24.405692 3.363877 # ethylene_15::C3 c2 -449 2 3 0.05300 14.112654 22.875485 2.784787 # ethylene_15::H4 hc -450 2 3 0.05300 13.824801 22.981295 4.541706 # ethylene_15::H5 hc -451 2 3 0.05300 11.641673 24.326240 3.533277 # ethylene_15::H6 hc -452 2 3 0.05300 13.132493 25.088973 4.108963 # ethylene_15::H7 hc -453 2 1 -0.10600 12.974026 25.012848 1.973927 # ethylene_16::C2 c2 -454 2 1 -0.10600 13.663181 24.037340 0.966608 # ethylene_16::C3 c2 -455 2 3 0.05300 13.578527 25.907859 2.077179 # ethylene_16::H4 hc -456 2 3 0.05300 12.003954 25.295692 1.550904 # ethylene_16::H5 hc -457 2 3 0.05300 13.181448 23.058398 1.015357 # ethylene_16::H6 hc -458 2 3 0.05300 13.564488 24.437916 27.188615 # ethylene_16::H7 hc -459 2 1 -0.10600 15.138076 23.909489 1.309544 # ethylene_17::C2 c2 -460 2 1 -0.10600 15.646554 22.455945 1.053468 # ethylene_17::C3 c2 -461 2 3 0.05300 15.265784 24.135377 2.368747 # ethylene_17::H4 hc -462 2 3 0.05300 15.715963 24.610788 0.722570 # ethylene_17::H5 hc -463 2 3 0.05300 14.936637 21.929189 0.527806 # ethylene_17::H6 hc -464 2 3 0.05300 16.554568 22.513491 0.449962 # ethylene_17::H7 hc -465 2 1 -0.10600 15.985018 21.755310 2.366047 # ethylene_18::C2 c2 -466 2 1 -0.10600 17.467509 21.673298 2.373313 # ethylene_18::C3 c2 -467 2 3 0.05300 15.566068 20.731143 2.345635 # ethylene_18::H4 hc -468 2 3 0.05300 15.607657 22.295337 3.217493 # ethylene_18::H5 hc -469 2 3 0.05300 17.792908 20.964973 3.146715 # ethylene_18::H6 hc -470 2 3 0.05300 17.852557 21.373184 1.401821 # ethylene_18::H7 hc -471 2 1 -0.10600 17.924912 23.091501 2.743392 # ethylene_19::C2 c2 -472 2 1 -0.10600 19.392360 23.115599 3.018102 # ethylene_19::C3 c2 -473 2 3 0.05300 17.379754 23.446231 3.605697 # ethylene_19::H4 hc -474 2 3 0.05300 17.713114 23.748455 1.896439 # ethylene_19::H5 hc -475 2 3 0.05300 19.566451 23.438582 4.032181 # ethylene_19::H6 hc -476 2 3 0.05300 19.816800 22.138199 2.847184 # ethylene_19::H7 hc -477 2 1 -0.10600 19.979232 24.106551 2.024133 # ethylene_20::C2 c2 -478 2 1 -0.10600 20.864108 25.178250 2.671813 # ethylene_20::C3 c2 -479 2 3 0.05300 19.158983 24.604401 1.500071 # ethylene_20::H4 hc -480 2 3 0.05300 20.573027 23.561948 1.299257 # ethylene_20::H5 hc -481 2 3 0.05300 21.814236 25.203369 2.161453 # ethylene_20::H6 hc -482 2 3 0.05300 20.371889 26.145654 2.530812 # ethylene_20::H7 hc -483 2 1 -0.10600 21.112054 25.002026 4.192545 # ethylene_21::C2 c2 -484 2 1 -0.10600 22.604622 24.645204 4.366842 # ethylene_21::C3 c2 -485 2 3 0.05300 20.498131 24.216151 4.593712 # ethylene_21::H4 hc -486 2 3 0.05300 20.900774 25.938551 4.715140 # ethylene_21::H5 hc -487 2 3 0.05300 22.975020 24.253355 3.426829 # ethylene_21::H6 hc -488 2 3 0.05300 23.164278 25.544303 4.614138 # ethylene_21::H7 hc -489 2 1 -0.10600 22.836049 23.572986 5.480725 # ethylene_22::C2 c2 -490 2 1 -0.10600 23.495344 22.228860 5.016280 # ethylene_22::C3 c2 -491 2 3 0.05300 21.883888 23.346603 5.947170 # ethylene_22::H4 hc -492 2 3 0.05300 23.488231 24.013458 6.230775 # ethylene_22::H5 hc -493 2 3 0.05300 24.546422 22.244837 5.297587 # ethylene_22::H6 hc -494 2 3 0.05300 23.020626 21.419270 5.570060 # ethylene_22::H7 hc -495 2 1 -0.10600 23.401234 21.871516 3.508570 # ethylene_23::C2 c2 -496 2 1 -0.10600 22.089367 22.365353 2.787574 # ethylene_23::C3 c2 -497 2 3 0.05300 23.497540 20.857727 3.393749 # ethylene_23::H4 hc -498 2 3 0.05300 24.249753 22.330424 3.017285 # ethylene_23::H5 hc -499 2 3 0.05300 21.251512 21.749397 3.110741 # ethylene_23::H6 hc -500 2 3 0.05300 21.893839 23.403592 3.006948 # ethylene_23::H7 hc -501 2 1 -0.10600 22.328211 22.163468 1.274299 # ethylene_24::C2 c2 -502 2 1 -0.10600 21.310675 21.227265 0.613160 # ethylene_24::C3 c2 -503 2 3 0.05300 23.251187 21.748308 1.119256 # ethylene_24::H4 hc -504 2 3 0.05300 22.282208 23.129585 0.778233 # ethylene_24::H5 hc -505 2 3 0.05300 20.429562 21.129003 1.251038 # ethylene_24::H6 hc -506 2 3 0.05300 21.019504 21.618752 26.875432 # ethylene_24::H7 hc -507 2 1 -0.10600 21.988973 19.827286 0.430780 # ethylene_25::C2 c2 -508 2 1 -0.10600 22.631852 19.632498 26.289250 # ethylene_25::C3 c2 -509 2 3 0.05300 21.297617 19.036395 0.591225 # ethylene_25::H4 hc -510 2 3 0.05300 22.770429 19.739895 1.187700 # ethylene_25::H5 hc -511 2 3 0.05300 22.859487 20.598680 25.863981 # ethylene_25::H6 hc -512 2 3 0.05300 23.569298 19.088488 26.445588 # ethylene_25::H7 hc -513 2 1 -0.10600 21.774343 18.806291 25.287514 # ethylene_26::C2 c2 -514 2 1 -0.10600 20.234002 18.883278 25.544675 # ethylene_26::C3 c2 -515 2 3 0.05300 22.081038 17.774190 25.341697 # ethylene_26::H4 hc -516 2 3 0.05300 21.975461 19.172694 24.286607 # ethylene_26::H5 hc -517 2 3 0.05300 19.836754 17.936296 25.878034 # ethylene_26::H6 hc -518 2 3 0.05300 20.019066 19.673796 26.276055 # ethylene_26::H7 hc -519 2 1 -0.10600 19.600837 19.257397 24.186753 # ethylene_27::C2 c2 -520 2 1 -0.10600 18.070876 19.468392 24.270023 # ethylene_27::C3 c2 -521 2 3 0.05300 19.796420 18.445264 23.484274 # ethylene_27::H4 hc -522 2 3 0.05300 20.069058 20.168304 23.807638 # ethylene_27::H5 hc -523 2 3 0.05300 17.847307 20.485112 23.934275 # ethylene_27::H6 hc -524 2 3 0.05300 17.576449 18.764499 23.602593 # ethylene_27::H7 hc -525 2 1 -0.10600 17.503568 19.295742 25.700723 # ethylene_28::C2 c2 -526 2 1 -0.10600 16.004877 19.695663 25.597116 # ethylene_28::C3 c2 -527 2 3 0.05300 18.024821 19.956680 26.395435 # ethylene_28::H4 hc -528 2 3 0.05300 17.604381 18.257572 26.019122 # ethylene_28::H5 hc -529 2 3 0.05300 15.715817 19.810952 24.562643 # ethylene_28::H6 hc -530 2 3 0.05300 15.411936 18.884551 26.051066 # ethylene_28::H7 hc -531 2 1 -0.10600 15.734929 20.990988 26.385432 # ethylene_29::C2 c2 -532 2 1 -0.10600 14.209929 21.154804 26.689141 # ethylene_29::C3 c2 -533 2 3 0.05300 16.097468 21.840167 25.817762 # ethylene_29::H4 hc -534 2 3 0.05300 16.271581 20.935941 0.103382 # ethylene_29::H5 hc -535 2 3 0.05300 14.006373 21.132237 0.527370 # ethylene_29::H6 hc -536 2 3 0.05300 13.872431 22.112199 26.268559 # ethylene_29::H7 hc -537 2 1 -0.10600 13.432129 20.063977 26.075052 # ethylene_30::C2 c2 -538 2 1 -0.10600 12.917990 19.238464 0.009321 # ethylene_30::C3 c2 -539 2 3 0.05300 14.055594 19.466440 25.412101 # ethylene_30::H4 hc -540 2 3 0.05300 12.584477 20.486852 25.512507 # ethylene_30::H5 hc -541 2 3 0.05300 13.261554 18.213171 27.116006 # ethylene_30::H6 hc -542 2 3 0.05300 13.303593 19.639338 0.938220 # ethylene_30::H7 hc -543 2 1 -0.10600 11.423586 19.250602 0.013364 # ethylene_31::C2 c2 -544 2 1 -0.10600 11.020787 17.816079 27.102399 # ethylene_31::C3 c2 -545 2 3 0.05300 11.030408 19.852807 26.431577 # ethylene_31::H4 hc -546 2 3 0.05300 11.070010 19.643454 0.977560 # ethylene_31::H5 hc -547 2 3 0.05300 11.649157 17.175626 0.483012 # ethylene_31::H6 hc -548 2 3 0.05300 9.981514 17.735157 0.174623 # ethylene_31::H7 hc -549 2 1 -0.10600 11.168716 17.486975 25.592550 # ethylene_32::C2 c2 -550 2 1 -0.10600 12.323139 16.383304 25.369045 # ethylene_32::C3 c2 -551 2 3 0.05300 11.388326 18.391258 25.035736 # ethylene_32::H4 hc -552 2 3 0.05300 10.236718 17.073508 25.256735 # ethylene_32::H5 hc -553 2 3 0.05300 12.282410 15.952940 24.381403 # ethylene_32::H6 hc -554 2 3 0.05300 13.291696 16.876615 25.502758 # ethylene_32::H7 hc -555 2 1 -0.10600 12.173595 15.313634 26.447362 # ethylene_33::C2 c2 -556 2 1 -0.10600 11.906026 13.835351 25.837470 # ethylene_33::C3 c2 -557 2 3 0.05300 11.378693 15.589259 27.125251 # ethylene_33::H4 hc -558 2 3 0.05300 13.114828 15.273523 27.008307 # ethylene_33::H5 hc -559 2 3 0.05300 12.191455 13.089030 26.571578 # ethylene_33::H6 hc -560 2 3 0.05300 10.834804 13.741645 25.647815 # ethylene_33::H7 hc -561 2 1 -0.10600 12.660645 13.526148 24.486244 # ethylene_34::C2 c2 -562 2 1 -0.10600 11.759113 13.114162 23.288388 # ethylene_34::C3 c2 -563 2 3 0.05300 13.394645 12.757850 24.654671 # ethylene_34::H4 hc -564 2 3 0.05300 13.176218 14.440801 24.183071 # ethylene_34::H5 hc -565 2 3 0.05300 12.298366 13.129346 22.356891 # ethylene_34::H6 hc -566 2 3 0.05300 11.403536 12.081464 23.484541 # ethylene_34::H7 hc -567 2 1 -0.10600 10.574616 13.956851 23.238605 # ethylene_35::C2 c2 -568 2 1 -0.10600 10.893423 15.171950 22.393087 # ethylene_35::C3 c2 -569 2 3 0.05300 10.227045 14.241902 24.217002 # ethylene_35::H4 hc -570 2 3 0.05300 9.805354 13.398658 22.718763 # ethylene_35::H5 hc -571 2 3 0.05300 11.921302 15.068736 22.008805 # ethylene_35::H6 hc -572 2 3 0.05300 10.256938 15.257525 21.604486 # ethylene_35::H7 hc -573 2 1 -0.10600 10.856643 16.385119 23.396190 # ethylene_36::C2 c2 -574 2 1 -0.10600 9.527582 17.245479 23.452385 # ethylene_36::C3 c2 -575 2 3 0.05300 11.699492 17.049304 23.172019 # ethylene_36::H4 hc -576 2 3 0.05300 10.998154 15.971352 24.388130 # ethylene_36::H5 hc -577 2 3 0.05300 9.170537 17.247481 24.478703 # ethylene_36::H6 hc -578 2 3 0.05300 9.758807 18.261155 23.173959 # ethylene_36::H7 hc -579 2 1 -0.10600 8.387832 16.712976 22.570002 # ethylene_37::C2 c2 -580 2 1 -0.10600 8.876423 15.770179 21.583983 # ethylene_37::C3 c2 -581 2 3 0.05300 7.882709 17.532484 22.100100 # ethylene_37::H4 hc -582 2 3 0.05300 7.705051 16.171821 23.194609 # ethylene_37::H5 hc -583 2 3 0.05300 9.774635 16.250974 21.156622 # ethylene_37::H6 hc -584 2 3 0.05300 9.148413 14.823580 22.079747 # ethylene_37::H7 hc -585 2 1 -0.10600 7.859068 15.614788 20.337870 # ethylene_38::C2 c2 -586 2 1 -0.10600 6.721410 16.693581 20.385230 # ethylene_38::C3 c2 -587 2 3 0.05300 7.383482 14.630618 20.408757 # ethylene_38::H4 hc -588 2 3 0.05300 8.391396 15.673455 19.406150 # ethylene_38::H5 hc -589 2 3 0.05300 6.793344 17.262487 21.293642 # ethylene_38::H6 hc -590 2 3 0.05300 6.861567 17.352545 19.543520 # ethylene_38::H7 hc -591 2 1 -0.10600 5.296894 16.068593 20.282364 # ethylene_39::C2 c2 -592 2 1 -0.10600 4.492365 16.797723 19.144555 # ethylene_39::C3 c2 -593 2 3 0.05300 4.772915 16.171542 21.225504 # ethylene_39::H4 hc -594 2 3 0.05300 5.387525 15.033764 20.035779 # ethylene_39::H5 hc -595 2 3 0.05300 5.110960 17.585817 18.719165 # ethylene_39::H6 hc -596 2 3 0.05300 4.210507 16.115130 18.352300 # ethylene_39::H7 hc -597 2 1 -0.10600 3.216673 17.433643 19.744416 # ethylene_40::C2 c2 -598 2 1 -0.10600 3.618137 18.451431 20.842342 # ethylene_40::C3 c2 -599 2 3 0.05300 2.585475 16.655716 20.172889 # ethylene_40::H4 hc -600 2 3 0.05300 2.665516 17.952385 18.953305 # ethylene_40::H5 hc -601 2 3 0.05300 4.693874 18.420856 20.970597 # ethylene_40::H6 hc -602 2 3 0.05300 3.335410 19.449057 20.507924 # ethylene_40::H7 hc -603 2 1 -0.10600 2.920701 18.172706 22.234404 # ethylene_41::C2 c2 -604 2 1 -0.10600 3.969070 17.971517 23.404322 # ethylene_41::C3 c2 -605 2 3 0.05300 2.314105 17.270214 22.146025 # ethylene_41::H4 hc -606 2 3 0.05300 2.272431 19.009505 22.481338 # ethylene_41::H5 hc -607 2 3 0.05300 4.005721 18.873647 24.008351 # ethylene_41::H6 hc -608 2 3 0.05300 3.651785 17.137948 24.023704 # ethylene_41::H7 hc -609 2 1 -0.10600 5.363580 17.693264 22.855362 # ethylene_42::C2 c2 -610 2 1 -0.10600 6.030794 16.531456 23.651445 # ethylene_42::C3 c2 -611 2 3 0.05300 5.977096 18.580368 22.917884 # ethylene_42::H4 hc -612 2 3 0.05300 5.277060 17.386643 21.816662 # ethylene_42::H5 hc -613 2 3 0.05300 6.132204 15.648960 23.013346 # ethylene_42::H6 hc -614 2 3 0.05300 7.006326 16.866865 23.968297 # ethylene_42::H7 hc -615 2 1 -0.10600 5.259893 16.143034 24.920993 # ethylene_43::C2 c2 -616 2 1 -0.10600 6.288591 16.117980 26.095883 # ethylene_43::C3 c2 -617 2 3 0.05300 4.760757 15.212551 24.813456 # ethylene_43::H4 hc -618 2 3 0.05300 4.527096 16.919410 25.138520 # ethylene_43::H5 hc -619 2 3 0.05300 7.241002 16.501704 25.722281 # ethylene_43::H6 hc -620 2 3 0.05300 5.963201 16.765046 26.903022 # ethylene_43::H7 hc -621 2 1 -0.10600 6.533552 14.627033 26.607087 # ethylene_44::C2 c2 -622 2 1 -0.10600 5.876370 13.572394 25.653764 # ethylene_44::C3 c2 -623 2 3 0.05300 6.129024 14.507349 0.376358 # ethylene_44::H4 hc -624 2 3 0.05300 7.609246 14.437136 26.634477 # ethylene_44::H5 hc -625 2 3 0.05300 5.309618 14.084816 24.919140 # ethylene_44::H6 hc -626 2 3 0.05300 6.658759 13.027030 25.156314 # ethylene_44::H7 hc -627 2 1 -0.10600 4.936637 12.550162 26.349590 # ethylene_45::C2 c2 -628 2 1 -0.10600 4.245085 11.773111 25.199378 # ethylene_45::C3 c2 -629 2 3 0.05300 4.185771 13.074802 26.944793 # ethylene_45::H4 hc -630 2 3 0.05300 5.508494 11.873189 26.975414 # ethylene_45::H5 hc -631 2 3 0.05300 3.439335 11.150986 25.595668 # ethylene_45::H6 hc -632 2 3 0.05300 3.850265 12.463574 24.454468 # ethylene_45::H7 hc -633 2 1 -0.10600 5.346266 10.874638 24.567560 # ethylene_46::C2 c2 -634 2 1 -0.10600 5.570144 11.420250 23.162500 # ethylene_46::C3 c2 -635 2 3 0.05300 4.989330 9.841800 24.502252 # ethylene_46::H4 hc -636 2 3 0.05300 6.261325 10.919319 25.149044 # ethylene_46::H5 hc -637 2 3 0.05300 6.200695 10.721321 22.601225 # ethylene_46::H6 hc -638 2 3 0.05300 4.630546 11.544292 22.649183 # ethylene_46::H7 hc -639 2 1 -0.10600 6.321561 12.786690 23.290337 # ethylene_47::C2 c2 -640 2 1 -0.10600 6.782835 13.222607 21.927589 # ethylene_47::C3 c2 -641 2 3 0.05300 7.197777 12.655359 23.932950 # ethylene_47::H4 hc -642 2 3 0.05300 5.665653 13.528850 23.713816 # ethylene_47::H5 hc -643 2 3 0.05300 6.531926 12.483393 21.185794 # ethylene_47::H6 hc -644 2 3 0.05300 6.257201 14.158107 21.718861 # ethylene_47::H7 hc -645 2 1 -0.10600 8.259172 13.518711 21.900247 # ethylene_48::C2 c2 -646 2 1 -0.10600 9.042198 12.332629 21.284017 # ethylene_48::C3 c2 -647 2 3 0.05300 8.596569 13.746041 22.919930 # ethylene_48::H4 hc -648 2 3 0.05300 8.394964 14.368292 21.258163 # ethylene_48::H5 hc -649 2 3 0.05300 9.777800 11.989742 22.009137 # ethylene_48::H6 hc -650 2 3 0.05300 8.340336 11.529105 21.095601 # ethylene_48::H7 hc -651 2 1 -0.10600 9.785183 12.670636 19.933016 # ethylene_49::C2 c2 -652 2 1 -0.10600 11.345146 12.481971 20.093329 # ethylene_49::C3 c2 -653 2 3 0.05300 9.580463 13.703583 19.666038 # ethylene_49::H4 hc -654 2 3 0.05300 9.419623 12.022256 19.145902 # ethylene_49::H5 hc -655 2 3 0.05300 11.595155 12.469269 21.151270 # ethylene_49::H6 hc -656 2 3 0.05300 11.647628 11.545221 19.639687 # ethylene_49::H7 hc -657 2 1 -0.10600 12.094109 13.659159 19.416428 # ethylene_50::C2 c2 -658 2 1 -0.10600 13.146360 13.111566 18.385386 # ethylene_50::C3 c2 -659 2 3 0.05300 12.614443 14.250446 20.173140 # ethylene_50::H4 hc -660 2 3 0.05300 11.386295 14.285213 18.895689 # ethylene_50::H5 hc -661 2 3 0.05300 14.127313 13.541791 18.584874 # ethylene_50::H6 hc -662 2 3 0.05300 13.204360 12.022594 18.483258 # ethylene_50::H7 hc -663 2 1 -0.10600 12.709040 13.455158 16.946649 # ethylene_51::C2 c2 -664 2 1 -0.10600 13.574352 14.590995 16.334149 # ethylene_51::C3 c2 -665 2 3 0.05300 11.675825 13.730881 16.944328 # ethylene_51::H4 hc -666 2 3 0.05300 12.832908 12.561730 16.325716 # ethylene_51::H5 hc -667 2 3 0.05300 12.937776 15.404224 16.037944 # ethylene_51::H6 hc -668 2 3 0.05300 14.284172 14.947165 17.083065 # ethylene_51::H7 hc -669 2 1 -0.10600 14.345092 14.037185 15.119362 # ethylene_52::C2 c2 -670 2 1 -0.10600 13.898597 14.649406 13.747018 # ethylene_52::C3 c2 -671 2 3 0.05300 14.240053 12.960891 15.083290 # ethylene_52::H4 hc -672 2 3 0.05300 15.403187 14.281999 15.259647 # ethylene_52::H5 hc -673 2 3 0.05300 14.771453 15.072927 13.249627 # ethylene_52::H6 hc -674 2 3 0.05300 13.503929 13.847160 13.128712 # ethylene_52::H7 hc -675 2 1 -0.10600 12.825262 15.745729 13.843399 # ethylene_53::C2 c2 -676 2 1 -0.10600 11.556281 15.336352 13.041540 # ethylene_53::C3 c2 -677 2 3 0.05300 13.217316 16.687980 13.464639 # ethylene_53::H4 hc -678 2 3 0.05300 12.539020 15.877336 14.875555 # ethylene_53::H5 hc -679 2 3 0.05300 11.288715 14.309504 13.248959 # ethylene_53::H6 hc -680 2 3 0.05300 10.732106 15.992556 13.344537 # ethylene_53::H7 hc -681 2 1 -0.10600 11.784631 15.546358 11.522441 # ethylene_54::C2 c2 -682 2 1 -0.10600 11.354081 14.281070 10.667477 # ethylene_54::C3 c2 -683 2 3 0.05300 12.860209 15.705852 11.363354 # ethylene_54::H4 hc -684 2 3 0.05300 11.247367 16.416146 11.174507 # ethylene_54::H5 hc -685 2 3 0.05300 11.165864 13.447823 11.362511 # ethylene_54::H6 hc -686 2 3 0.05300 10.453642 14.489624 10.111684 # ethylene_54::H7 hc -687 2 1 -0.10600 12.507305 13.863284 9.718806 # ethylene_55::C2 c2 -688 2 1 -0.10600 12.584855 12.362170 9.491490 # ethylene_55::C3 c2 -689 2 3 0.05300 13.454216 14.240836 10.071316 # ethylene_55::H4 hc -690 2 3 0.05300 12.291045 14.296101 8.758536 # ethylene_55::H5 hc -691 2 3 0.05300 13.157707 12.137414 8.593071 # ethylene_55::H6 hc -692 2 3 0.05300 13.054742 11.888543 10.361052 # ethylene_55::H7 hc -693 2 1 -0.10600 11.136038 11.864874 9.363070 # ethylene_56::C2 c2 -694 2 1 -0.10600 10.858513 11.718084 7.847347 # ethylene_56::C3 c2 -695 2 3 0.05300 10.451420 12.582586 9.786203 # ethylene_56::H4 hc -696 2 3 0.05300 11.025040 10.911627 9.853563 # ethylene_56::H5 hc -697 2 3 0.05300 10.065785 12.398944 7.560094 # ethylene_56::H6 hc -698 2 3 0.05300 11.772750 12.003191 7.301561 # ethylene_56::H7 hc -699 2 1 -0.10600 10.476051 10.333920 7.407971 # ethylene_57::C2 c2 -700 2 1 -0.10600 10.476128 9.295015 8.456060 # ethylene_57::C3 c2 -701 2 3 0.05300 11.272648 10.080621 6.840864 # ethylene_57::H4 hc -702 2 3 0.05300 9.567139 10.325548 6.804845 # ethylene_57::H5 hc -703 2 3 0.05300 10.923832 8.360588 7.968349 # ethylene_57::H6 hc -704 2 3 0.05300 11.058406 9.648123 9.317936 # ethylene_57::H7 hc -705 2 1 -0.10600 9.240146 8.890676 8.933078 # ethylene_58::C2 c2 -706 2 1 -0.10600 9.368413 9.092198 10.404880 # ethylene_58::C3 c2 -707 2 3 0.05300 9.127725 7.815937 8.672833 # ethylene_58::H4 hc -708 2 3 0.05300 8.426194 9.500902 8.557360 # ethylene_58::H5 hc -709 2 3 0.05300 10.237174 8.520065 10.757542 # ethylene_58::H6 hc -710 2 3 0.05300 9.516273 10.142239 10.626646 # ethylene_58::H7 hc -711 2 1 -0.10600 8.179624 8.573707 11.079082 # ethylene_59::C2 c2 -712 2 1 -0.10600 8.662601 7.520285 12.034416 # ethylene_59::C3 c2 -713 2 3 0.05300 7.503795 8.142498 10.385173 # ethylene_59::H4 hc -714 2 3 0.05300 7.710974 9.365223 11.569598 # ethylene_59::H5 hc -715 2 3 0.05300 9.742028 7.526090 12.112278 # ethylene_59::H6 hc -716 2 3 0.05300 8.216612 7.721706 13.019413 # ethylene_59::H7 hc -717 2 1 -0.10600 8.140819 6.179352 11.521421 # ethylene_60::C2 c2 -718 2 2 -0.15900 8.243297 5.123731 12.611604 # ethylene_60::C3 c3 -719 2 3 0.05300 8.749385 5.877587 10.667705 # ethylene_60::H4 hc -720 2 3 0.05300 7.102029 6.282487 11.203879 # ethylene_60::H5 hc -721 2 3 0.05300 8.949203 5.480676 13.361081 # ethylene_60::H6 hc -722 2 3 0.05300 7.281126 4.939615 13.072137 # ethylene_60::H7 hc -723 2 3 0.05300 2.432192 2.120412 5.056052 # H_head hc -724 2 3 0.05300 8.673525 4.212939 12.182919 # H_tail hc -725 3 2 -0.15900 19.803677 18.935392 1.808654 # ethylene_1::C2 c3 -726 3 1 -0.10600 20.731736 19.169286 2.992363 # ethylene_1::C3 c2 -727 3 3 0.05300 19.792519 17.879631 1.603687 # ethylene_1::H4 hc -728 3 3 0.05300 18.803469 19.275772 2.034651 # ethylene_1::H5 hc -729 3 3 0.05300 21.751040 19.254301 2.607024 # ethylene_1::H6 hc -730 3 3 0.05300 20.491940 20.081062 3.488503 # ethylene_1::H7 hc -731 3 1 -0.10600 20.730588 17.978344 3.990950 # ethylene_2::C2 c2 -732 3 1 -0.10600 20.117512 18.561248 5.249283 # ethylene_2::C3 c2 -733 3 3 0.05300 21.735468 17.630243 4.193227 # ethylene_2::H4 hc -734 3 3 0.05300 20.101357 17.164418 3.612149 # ethylene_2::H5 hc -735 3 3 0.05300 19.281018 19.187241 5.024633 # ethylene_2::H6 hc -736 3 3 0.05300 19.778454 17.759756 5.904182 # ethylene_2::H7 hc -737 3 1 -0.10600 21.190783 19.328828 5.955170 # ethylene_3::C2 c2 -738 3 1 -0.10600 20.828193 20.812716 5.782643 # ethylene_3::C3 c2 -739 3 3 0.05300 22.159348 19.123337 5.505771 # ethylene_3::H4 hc -740 3 3 0.05300 21.205157 19.071254 7.016184 # ethylene_3::H5 hc -741 3 3 0.05300 20.648859 21.273503 6.717656 # ethylene_3::H6 hc -742 3 3 0.05300 21.669698 21.310164 5.321880 # ethylene_3::H7 hc -743 3 1 -0.10600 19.577007 20.973045 4.794135 # ethylene_4::C2 c2 -744 3 1 -0.10600 18.291625 21.267204 5.563116 # ethylene_4::C3 c2 -745 3 3 0.05300 19.440448 20.096382 4.195324 # ethylene_4::H4 hc -746 3 3 0.05300 19.778482 21.802164 4.144152 # ethylene_4::H5 hc -747 3 3 0.05300 17.982979 22.285132 5.369640 # ethylene_4::H6 hc -748 3 3 0.05300 17.510152 20.573059 5.256412 # ethylene_4::H7 hc -749 3 1 -0.10600 18.608024 21.089355 7.017710 # ethylene_5::C2 c2 -750 3 1 -0.10600 17.701788 20.057570 7.722703 # ethylene_5::C3 c2 -751 3 3 0.05300 18.538055 22.046350 7.512299 # ethylene_5::H4 hc -752 3 3 0.05300 19.595410 20.716571 7.097732 # ethylene_5::H5 hc -753 3 3 0.05300 17.944294 19.072344 7.333179 # ethylene_5::H6 hc -754 3 3 0.05300 17.920448 20.075550 8.785497 # ethylene_5::H7 hc -755 3 1 -0.10600 16.194840 20.302813 7.525641 # ethylene_6::C2 c2 -756 3 1 -0.10600 15.870166 21.633489 8.202174 # ethylene_6::C3 c2 -757 3 3 0.05300 15.622675 19.499939 7.987944 # ethylene_6::H4 hc -758 3 3 0.05300 15.959286 20.359115 6.457717 # ethylene_6::H5 hc -759 3 3 0.05300 16.742875 22.205675 8.355564 # ethylene_6::H6 hc -760 3 3 0.05300 15.229621 22.145957 7.524668 # ethylene_6::H7 hc -761 3 1 -0.10600 15.117372 21.418419 9.553456 # ethylene_7::C2 c2 -762 3 1 -0.10600 13.834217 22.278851 9.638598 # ethylene_7::C3 c2 -763 3 3 0.05300 15.787697 21.692201 10.370981 # ethylene_7::H4 hc -764 3 3 0.05300 14.852430 20.367622 9.649954 # ethylene_7::H5 hc -765 3 3 0.05300 12.960648 21.635507 9.686689 # ethylene_7::H6 hc -766 3 3 0.05300 13.891355 22.894772 10.545784 # ethylene_7::H7 hc -767 3 1 -0.10600 13.764354 23.197805 8.396276 # ethylene_8::C2 c2 -768 3 1 -0.10600 13.538856 24.678557 8.742667 # ethylene_8::C3 c2 -769 3 3 0.05300 12.982072 22.850937 7.727743 # ethylene_8::H4 hc -770 3 3 0.05300 14.687123 23.162438 7.907878 # ethylene_8::H5 hc -771 3 3 0.05300 13.281368 24.736023 9.769199 # ethylene_8::H6 hc -772 3 3 0.05300 14.402757 25.244815 8.597569 # ethylene_8::H7 hc -773 3 1 -0.10600 12.333635 25.206485 7.908681 # ethylene_9::C2 c2 -774 3 1 -0.10600 12.827175 26.006274 6.687590 # ethylene_9::C3 c2 -775 3 3 0.05300 11.675853 25.804353 8.512702 # ethylene_9::H4 hc -776 3 3 0.05300 11.831116 24.348688 7.539399 # ethylene_9::H5 hc -777 3 3 0.05300 12.293081 25.716567 5.784145 # ethylene_9::H6 hc -778 3 3 0.05300 12.717685 27.066311 6.871594 # ethylene_9::H7 hc -779 3 1 -0.10600 14.254379 25.665191 6.594620 # ethylene_10::C2 c2 -780 3 1 -0.10600 14.283694 24.265911 5.914566 # ethylene_10::C3 c2 -781 3 3 0.05300 14.720480 25.665738 7.520990 # ethylene_10::H4 hc -782 3 3 0.05300 14.749964 26.388944 5.945595 # ethylene_10::H5 hc -783 3 3 0.05300 14.398937 23.503855 6.657595 # ethylene_10::H6 hc -784 3 3 0.05300 13.348087 24.112975 5.386382 # ethylene_10::H7 hc -785 3 1 -0.10600 15.393205 24.197381 4.972731 # ethylene_11::C2 c2 -786 3 1 -0.10600 16.298262 23.006405 5.423689 # ethylene_11::C3 c2 -787 3 3 0.05300 15.952574 25.124724 4.972908 # ethylene_11::H4 hc -788 3 3 0.05300 15.004252 23.998832 3.971713 # ethylene_11::H5 hc -789 3 3 0.05300 15.695229 22.209360 5.851519 # ethylene_11::H6 hc -790 3 3 0.05300 16.840210 22.623270 4.563101 # ethylene_11::H7 hc -791 3 1 -0.10600 17.311228 23.544040 6.459853 # ethylene_12::C2 c2 -792 3 1 -0.10600 16.800791 24.915370 6.964034 # ethylene_12::C3 c2 -793 3 3 0.05300 18.288259 23.654034 6.017858 # ethylene_12::H4 hc -794 3 3 0.05300 17.362628 22.852078 7.291377 # ethylene_12::H5 hc -795 3 3 0.05300 17.109160 25.692319 6.327223 # ethylene_12::H6 hc -796 3 3 0.05300 15.704966 24.854400 6.957113 # ethylene_12::H7 hc -797 3 1 -0.10600 17.199074 25.183365 8.444306 # ethylene_13::C2 c2 -798 3 1 -0.10600 18.738987 25.280535 8.550093 # ethylene_13::C3 c2 -799 3 3 0.05300 16.836842 24.421006 9.068654 # ethylene_13::H4 hc -800 3 3 0.05300 16.772405 26.141793 8.758872 # ethylene_13::H5 hc -801 3 3 0.05300 19.008469 26.271328 8.911975 # ethylene_13::H6 hc -802 3 3 0.05300 19.139937 24.539518 9.235936 # ethylene_13::H7 hc -803 3 1 -0.10600 19.365458 25.101009 7.194009 # ethylene_14::C2 c2 -804 3 1 -0.10600 20.248293 23.858466 7.148421 # ethylene_14::C3 c2 -805 3 3 0.05300 19.969408 25.971849 6.940519 # ethylene_14::H4 hc -806 3 3 0.05300 18.572982 24.996088 6.452849 # ethylene_14::H5 hc -807 3 3 0.05300 20.144625 23.409991 6.156230 # ethylene_14::H6 hc -808 3 3 0.05300 21.281239 24.179811 7.263484 # ethylene_14::H7 hc -809 3 1 -0.10600 19.963440 22.712462 8.235299 # ethylene_15::C2 c2 -810 3 1 -0.10600 18.623580 22.752497 9.114671 # ethylene_15::C3 c2 -811 3 3 0.05300 20.797249 22.727265 8.931702 # ethylene_15::H4 hc -812 3 3 0.05300 19.985905 21.788133 7.743216 # ethylene_15::H5 hc -813 3 3 0.05300 18.145700 23.722189 9.032740 # ethylene_15::H6 hc -814 3 3 0.05300 17.952030 21.992034 8.776306 # ethylene_15::H7 hc -815 3 1 -0.10600 19.016868 22.462755 10.596888 # ethylene_16::C2 c2 -816 3 1 -0.10600 18.277601 23.311744 11.681203 # ethylene_16::C3 c2 -817 3 3 0.05300 20.085230 22.607178 10.706015 # ethylene_16::H4 hc -818 3 3 0.05300 18.790933 21.411380 10.788322 # ethylene_16::H5 hc -819 3 3 0.05300 17.950690 22.637465 12.473495 # ethylene_16::H6 hc -820 3 3 0.05300 18.958837 24.005292 12.093094 # ethylene_16::H7 hc -821 3 1 -0.10600 17.030443 24.041784 11.121814 # ethylene_17::C2 c2 -822 3 1 -0.10600 17.118380 25.610680 11.197591 # ethylene_17::C3 c2 -823 3 3 0.05300 16.168499 23.728716 11.714586 # ethylene_17::H4 hc -824 3 3 0.05300 16.872670 23.725215 10.120848 # ethylene_17::H5 hc -825 3 3 0.05300 17.002306 26.016709 10.200974 # ethylene_17::H6 hc -826 3 3 0.05300 16.312124 25.983945 11.827073 # ethylene_17::H7 hc -827 3 1 -0.10600 18.455479 26.082190 11.764171 # ethylene_18::C2 c2 -828 3 1 -0.10600 19.111794 26.999858 10.713460 # ethylene_18::C3 c2 -829 3 3 0.05300 19.097068 25.252308 11.978934 # ethylene_18::H4 hc -830 3 3 0.05300 18.236812 26.658108 12.681189 # ethylene_18::H5 hc -831 3 3 0.05300 19.958054 26.458399 10.281164 # ethylene_18::H6 hc -832 3 3 0.05300 18.393833 27.207366 9.930418 # ethylene_18::H7 hc -833 3 1 -0.10600 19.655162 1.134802 11.289578 # ethylene_19::C2 c2 -834 3 1 -0.10600 20.056123 1.077505 12.796362 # ethylene_19::C3 c2 -835 3 3 0.05300 18.856109 1.869851 11.193582 # ethylene_19::H4 hc -836 3 3 0.05300 20.496629 1.468020 10.705246 # ethylene_19::H5 hc -837 3 3 0.05300 21.099462 1.263735 12.874147 # ethylene_19::H6 hc -838 3 3 0.05300 19.550026 1.803360 13.328127 # ethylene_19::H7 hc -839 3 1 -0.10600 19.787159 26.992941 13.389864 # ethylene_20::C2 c2 -840 3 1 -0.10600 18.840590 27.152022 14.608142 # ethylene_20::C3 c2 -841 3 3 0.05300 20.734002 26.600627 13.759950 # ethylene_20::H4 hc -842 3 3 0.05300 19.429719 26.331881 12.693450 # ethylene_20::H5 hc -843 3 3 0.05300 17.855186 26.765141 14.330706 # ethylene_20::H6 hc -844 3 3 0.05300 19.222259 26.574170 15.442064 # ethylene_20::H7 hc -845 3 1 -0.10600 18.668596 1.432657 15.060551 # ethylene_21::C2 c2 -846 3 1 -0.10600 18.574109 2.552949 13.958466 # ethylene_21::C3 c2 -847 3 3 0.05300 19.527012 1.680727 15.678699 # ethylene_21::H4 hc -848 3 3 0.05300 17.779787 1.499641 15.681646 # ethylene_21::H5 hc -849 3 3 0.05300 19.522493 3.069761 13.816735 # ethylene_21::H6 hc -850 3 3 0.05300 18.212562 2.123872 13.006464 # ethylene_21::H7 hc -851 3 1 -0.10600 17.529050 3.508504 14.507903 # ethylene_22::C2 c2 -852 3 1 -0.10600 18.289621 4.816206 14.961903 # ethylene_22::C3 c2 -853 3 3 0.05300 17.020784 3.056024 15.360348 # ethylene_22::H4 hc -854 3 3 0.05300 16.795004 3.752998 13.733220 # ethylene_22::H5 hc -855 3 3 0.05300 18.346085 4.835240 16.047546 # ethylene_22::H6 hc -856 3 3 0.05300 19.298021 4.792915 14.551415 # ethylene_22::H7 hc -857 3 1 -0.10600 17.583622 6.063279 14.469191 # ethylene_23::C2 c2 -858 3 1 -0.10600 17.078250 6.742492 15.745377 # ethylene_23::C3 c2 -859 3 3 0.05300 16.762770 5.814750 13.823714 # ethylene_23::H4 hc -860 3 3 0.05300 18.295835 6.716144 13.951051 # ethylene_23::H5 hc -861 3 3 0.05300 16.247956 6.202690 16.156615 # ethylene_23::H6 hc -862 3 3 0.05300 17.909371 6.701363 16.474076 # ethylene_23::H7 hc -863 3 1 -0.10600 16.734873 8.207514 15.592845 # ethylene_24::C2 c2 -864 3 1 -0.10600 15.188313 8.281304 15.608946 # ethylene_24::C3 c2 -865 3 3 0.05300 17.112112 8.590205 14.643249 # ethylene_24::H4 hc -866 3 3 0.05300 17.141725 8.792164 16.420764 # ethylene_24::H5 hc -867 3 3 0.05300 14.848072 8.501928 16.621663 # ethylene_24::H6 hc -868 3 3 0.05300 14.847717 9.065696 14.935754 # ethylene_24::H7 hc -869 3 1 -0.10600 14.564648 6.899261 15.155663 # ethylene_25::C2 c2 -870 3 1 -0.10600 15.109576 6.634012 13.722529 # ethylene_25::C3 c2 -871 3 3 0.05300 13.477976 6.959412 15.132485 # ethylene_25::H4 hc -872 3 3 0.05300 14.877565 6.098796 15.827424 # ethylene_25::H5 hc -873 3 3 0.05300 15.989626 7.248468 13.528747 # ethylene_25::H6 hc -874 3 3 0.05300 15.364645 5.573687 13.615158 # ethylene_25::H7 hc -875 3 1 -0.10600 13.990083 6.986185 12.742347 # ethylene_26::C2 c2 -876 3 1 -0.10600 13.667024 5.922172 11.693819 # ethylene_26::C3 c2 -877 3 3 0.05300 14.300061 7.883900 12.205563 # ethylene_26::H4 hc -878 3 3 0.05300 13.091808 7.215581 13.303736 # ethylene_26::H5 hc -879 3 3 0.05300 12.630264 5.601864 11.867081 # ethylene_26::H6 hc -880 3 3 0.05300 13.721374 6.362839 10.701291 # ethylene_26::H7 hc -881 3 1 -0.10600 14.545703 4.660858 11.741332 # ethylene_27::C2 c2 -882 3 1 -0.10600 15.758417 4.877660 10.816090 # ethylene_27::C3 c2 -883 3 3 0.05300 13.964870 3.823792 11.320050 # ethylene_27::H4 hc -884 3 3 0.05300 14.845224 4.420307 12.746253 # ethylene_27::H5 hc -885 3 3 0.05300 15.537308 4.620554 9.794385 # ethylene_27::H6 hc -886 3 3 0.05300 15.975561 5.943755 10.865907 # ethylene_27::H7 hc -887 3 1 -0.10600 17.051501 4.148661 11.311787 # ethylene_28::C2 c2 -888 3 1 -0.10600 18.266869 4.816920 10.629042 # ethylene_28::C3 c2 -889 3 3 0.05300 17.001068 3.097187 11.048336 # ethylene_28::H4 hc -890 3 3 0.05300 17.142303 4.253192 12.393958 # ethylene_28::H5 hc -891 3 3 0.05300 18.028472 5.807685 10.272815 # ethylene_28::H6 hc -892 3 3 0.05300 19.124527 4.842960 11.314347 # ethylene_28::H7 hc -893 3 1 -0.10600 18.547692 3.860893 9.459277 # ethylene_29::C2 c2 -894 3 1 -0.10600 19.953621 3.392137 9.237663 # ethylene_29::C3 c2 -895 3 3 0.05300 18.216022 4.342495 8.549689 # ethylene_29::H4 hc -896 3 3 0.05300 17.940825 2.971531 9.611187 # ethylene_29::H5 hc -897 3 3 0.05300 20.650731 3.956353 9.877772 # ethylene_29::H6 hc -898 3 3 0.05300 20.057007 2.327930 9.414648 # ethylene_29::H7 hc -899 3 1 -0.10600 20.219052 3.735015 7.757680 # ethylene_30::C2 c2 -900 3 1 -0.10600 20.017974 2.446504 6.883450 # ethylene_30::C3 c2 -901 3 3 0.05300 21.236683 4.075725 7.647521 # ethylene_30::H4 hc -902 3 3 0.05300 19.543451 4.520784 7.435237 # ethylene_30::H5 hc -903 3 3 0.05300 19.239927 2.681754 6.141860 # ethylene_30::H6 hc -904 3 3 0.05300 20.916290 2.158534 6.362237 # ethylene_30::H7 hc -905 3 1 -0.10600 19.480908 1.277023 7.753218 # ethylene_31::C2 c2 -906 3 1 -0.10600 18.814549 0.274313 6.839029 # ethylene_31::C3 c2 -907 3 3 0.05300 18.789973 1.632317 8.522202 # ethylene_31::H4 hc -908 3 3 0.05300 20.314132 0.804301 8.184906 # ethylene_31::H5 hc -909 3 3 0.05300 19.432393 0.128908 5.961229 # ethylene_31::H6 hc -910 3 3 0.05300 18.762735 26.568815 7.380569 # ethylene_31::H7 hc -911 3 1 -0.10600 17.411580 0.596039 6.401541 # ethylene_32::C2 c2 -912 3 1 -0.10600 17.741736 0.987076 4.981266 # ethylene_32::C3 c2 -913 3 3 0.05300 16.997900 1.432241 6.966492 # ethylene_32::H4 hc -914 3 3 0.05300 16.760420 26.968061 6.437754 # ethylene_32::H5 hc -915 3 3 0.05300 17.142742 1.848333 4.717814 # ethylene_32::H6 hc -916 3 3 0.05300 18.785556 1.275360 4.940456 # ethylene_32::H7 hc -917 3 1 -0.10600 17.489739 27.141462 3.935903 # ethylene_33::C2 c2 -918 3 1 -0.10600 16.724421 0.529603 2.824287 # ethylene_33::C3 c2 -919 3 3 0.05300 16.899257 26.343108 4.375663 # ethylene_33::H4 hc -920 3 3 0.05300 18.410625 26.740096 3.584213 # ethylene_33::H5 hc -921 3 3 0.05300 16.103628 27.011439 2.335452 # ethylene_33::H6 hc -922 3 3 0.05300 16.101119 1.328374 3.217628 # ethylene_33::H7 hc -923 3 1 -0.10600 17.762204 1.117773 1.797154 # ethylene_34::C2 c2 -924 3 1 -0.10600 19.274193 0.905134 2.294223 # ethylene_34::C3 c2 -925 3 3 0.05300 17.575937 2.184479 1.671918 # ethylene_34::H4 hc -926 3 3 0.05300 17.630970 0.620056 0.834225 # ethylene_34::H5 hc -927 3 3 0.05300 19.351805 0.104461 2.986054 # ethylene_34::H6 hc -928 3 3 0.05300 19.911975 0.704817 1.430768 # ethylene_34::H7 hc -929 3 1 -0.10600 19.710374 2.236244 2.956862 # ethylene_35::C2 c2 -930 3 1 -0.10600 20.850947 2.953226 2.247208 # ethylene_35::C3 c2 -931 3 3 0.05300 20.033972 2.013081 3.977966 # ethylene_35::H4 hc -932 3 3 0.05300 18.858553 2.902540 3.003338 # ethylene_35::H5 hc -933 3 3 0.05300 21.661539 2.232250 2.064323 # ethylene_35::H6 hc -934 3 3 0.05300 20.530132 3.367455 1.324629 # ethylene_35::H7 hc -935 3 1 -0.10600 21.378906 4.059163 3.215628 # ethylene_36::C2 c2 -936 3 1 -0.10600 22.870661 4.262695 3.042742 # ethylene_36::C3 c2 -937 3 3 0.05300 21.181839 3.761146 4.238810 # ethylene_36::H4 hc -938 3 3 0.05300 20.873474 4.925866 3.026335 # ethylene_36::H5 hc -939 3 3 0.05300 23.374440 3.343224 3.317130 # ethylene_36::H6 hc -940 3 3 0.05300 23.095327 4.471861 2.001957 # ethylene_36::H7 hc -941 3 1 -0.10600 23.467674 5.427433 3.927315 # ethylene_37::C2 c2 -942 3 1 -0.10600 22.529608 6.155054 5.014393 # ethylene_37::C3 c2 -943 3 3 0.05300 23.757733 6.219386 3.222226 # ethylene_37::H4 hc -944 3 3 0.05300 24.366684 5.077997 4.410982 # ethylene_37::H5 hc -945 3 3 0.05300 22.537043 5.482226 5.874063 # ethylene_37::H6 hc -946 3 3 0.05300 22.986407 7.085157 5.318600 # ethylene_37::H7 hc -947 3 1 -0.10600 21.008183 6.387928 4.721229 # ethylene_38::C2 c2 -948 3 1 -0.10600 20.237374 5.719368 5.886169 # ethylene_38::C3 c2 -949 3 3 0.05300 20.735437 5.964758 3.785457 # ethylene_38::H4 hc -950 3 3 0.05300 20.809468 7.459891 4.714472 # ethylene_38::H5 hc -951 3 3 0.05300 19.507581 5.036228 5.447213 # ethylene_38::H6 hc -952 3 3 0.05300 20.927272 5.147370 6.492178 # ethylene_38::H7 hc -953 3 1 -0.10600 19.425129 6.765242 6.813939 # ethylene_39::C2 c2 -954 3 1 -0.10600 19.167783 8.179482 6.149679 # ethylene_39::C3 c2 -955 3 3 0.05300 20.055121 6.944618 7.698676 # ethylene_39::H4 hc -956 3 3 0.05300 18.493497 6.327924 7.143543 # ethylene_39::H5 hc -957 3 3 0.05300 19.584721 8.198549 5.151980 # ethylene_39::H6 hc -958 3 3 0.05300 18.092579 8.352564 6.097652 # ethylene_39::H7 hc -959 3 1 -0.10600 19.829105 9.285866 7.007239 # ethylene_40::C2 c2 -960 3 1 -0.10600 20.895309 9.924546 6.120291 # ethylene_40::C3 c2 -961 3 3 0.05300 20.262648 8.875768 7.911579 # ethylene_40::H4 hc -962 3 3 0.05300 19.064876 10.040823 7.266610 # ethylene_40::H5 hc -963 3 3 0.05300 20.605094 9.888291 5.077735 # ethylene_40::H6 hc -964 3 3 0.05300 21.039360 10.966825 6.435430 # ethylene_40::H7 hc -965 3 1 -0.10600 22.186840 9.117633 6.392874 # ethylene_41::C2 c2 -966 3 1 -0.10600 23.439887 9.963901 6.695942 # ethylene_41::C3 c2 -967 3 3 0.05300 22.383721 8.518598 5.510835 # ethylene_41::H4 hc -968 3 3 0.05300 22.000494 8.450556 7.231370 # ethylene_41::H5 hc -969 3 3 0.05300 23.318761 10.439163 7.671063 # ethylene_41::H6 hc -970 3 3 0.05300 24.313613 9.323927 6.710509 # ethylene_41::H7 hc -971 3 1 -0.10600 23.599126 11.053301 5.629881 # ethylene_42::C2 c2 -972 3 1 -0.10600 23.603392 12.399961 6.335589 # ethylene_42::C3 c2 -973 3 3 0.05300 22.766426 11.001978 4.922289 # ethylene_42::H4 hc -974 3 3 0.05300 24.541642 10.900498 5.095522 # ethylene_42::H5 hc -975 3 3 0.05300 23.653934 12.267669 7.405602 # ethylene_42::H6 hc -976 3 3 0.05300 24.455972 12.982504 5.991102 # ethylene_42::H7 hc -977 3 1 -0.10600 22.321701 13.071589 5.933357 # ethylene_43::C2 c2 -978 3 1 -0.10600 21.390118 13.083701 7.170009 # ethylene_43::C3 c2 -979 3 3 0.05300 21.851166 12.513338 5.119545 # ethylene_43::H4 hc -980 3 3 0.05300 22.523420 14.086226 5.608560 # ethylene_43::H5 hc -981 3 3 0.05300 20.626658 12.324561 7.048794 # ethylene_43::H6 hc -982 3 3 0.05300 22.001456 12.827326 8.042636 # ethylene_43::H7 hc -983 3 1 -0.10600 20.719708 14.453595 7.443204 # ethylene_44::C2 c2 -984 3 1 -0.10600 21.361707 15.622747 6.656866 # ethylene_44::C3 c2 -985 3 3 0.05300 20.779491 14.663472 8.511495 # ethylene_44::H4 hc -986 3 3 0.05300 19.670817 14.375665 7.160483 # ethylene_44::H5 hc -987 3 3 0.05300 21.199139 16.546830 7.217479 # ethylene_44::H6 hc -988 3 3 0.05300 22.423925 15.451963 6.544659 # ethylene_44::H7 hc -989 3 1 -0.10600 20.687066 15.743727 5.281521 # ethylene_45::C2 c2 -990 3 1 -0.10600 21.830967 15.720641 4.227803 # ethylene_45::C3 c2 -991 3 3 0.05300 20.124402 16.654354 5.212841 # ethylene_45::H4 hc -992 3 3 0.05300 20.028658 14.887124 5.121813 # ethylene_45::H5 hc -993 3 3 0.05300 21.885690 14.743290 3.768625 # ethylene_45::H6 hc -994 3 3 0.05300 21.645477 16.471915 3.462939 # ethylene_45::H7 hc -995 3 1 -0.10600 23.173701 16.012663 4.964381 # ethylene_46::C2 c2 -996 3 1 -0.10600 24.265978 16.528081 4.011192 # ethylene_46::C3 c2 -997 3 3 0.05300 23.524120 15.146954 5.491119 # ethylene_46::H4 hc -998 3 3 0.05300 22.982656 16.822656 5.695554 # ethylene_46::H5 hc -999 3 3 0.05300 24.708029 17.435015 4.369543 # ethylene_46::H6 hc -1000 3 3 0.05300 25.007840 15.759540 4.000754 # ethylene_46::H7 hc -1001 3 1 -0.10600 23.803604 16.671378 2.572800 # ethylene_47::C2 c2 -1002 3 1 -0.10600 23.775031 18.113178 2.135965 # ethylene_47::C3 c2 -1003 3 3 0.05300 22.812554 16.238402 2.460635 # ethylene_47::H4 hc -1004 3 3 0.05300 24.498007 16.155574 1.932241 # ethylene_47::H5 hc -1005 3 3 0.05300 24.517615 18.261394 1.353654 # ethylene_47::H6 hc -1006 3 3 0.05300 22.789789 18.328408 1.725640 # ethylene_47::H7 hc -1007 3 1 -0.10600 24.054540 19.100923 3.287042 # ethylene_48::C2 c2 -1008 3 1 -0.10600 25.293235 20.006079 2.957956 # ethylene_48::C3 c2 -1009 3 3 0.05300 24.245443 18.580385 4.186980 # ethylene_48::H4 hc -1010 3 3 0.05300 23.172190 19.689298 3.430613 # ethylene_48::H5 hc -1011 3 3 0.05300 24.942354 20.984613 2.636553 # ethylene_48::H6 hc -1012 3 3 0.05300 25.900707 20.130991 3.856714 # ethylene_48::H7 hc -1013 3 1 -0.10600 26.179015 19.415395 1.822609 # ethylene_49::C2 c2 -1014 3 1 -0.10600 25.623782 19.926287 0.520313 # ethylene_49::C3 c2 -1015 3 3 0.05300 26.125917 18.321945 1.852647 # ethylene_49::H4 hc -1016 3 3 0.05300 27.209926 19.735211 1.946757 # ethylene_49::H5 hc -1017 3 3 0.05300 26.069667 19.276953 26.974660 # ethylene_49::H6 hc -1018 3 3 0.05300 24.555382 19.807439 0.485490 # ethylene_49::H7 hc -1019 3 1 -0.10600 26.050457 21.364755 0.153903 # ethylene_50::C2 c2 -1020 3 1 -0.10600 24.901419 22.348672 0.576946 # ethylene_50::C3 c2 -1021 3 3 0.05300 26.185191 21.438214 26.306440 # ethylene_50::H4 hc -1022 3 3 0.05300 26.969232 21.631583 0.657079 # ethylene_50::H5 hc -1023 3 3 0.05300 24.189429 22.533143 27.002436 # ethylene_50::H6 hc -1024 3 3 0.05300 24.406588 21.867916 1.415323 # ethylene_50::H7 hc -1025 3 1 -0.10600 25.535655 23.663419 1.143784 # ethylene_51::C2 c2 -1026 3 1 -0.10600 24.960161 24.101123 2.531885 # ethylene_51::C3 c2 -1027 3 3 0.05300 25.330466 24.454906 0.431138 # ethylene_51::H4 hc -1028 3 3 0.05300 26.598552 23.528545 1.225984 # ethylene_51::H5 hc -1029 3 3 0.05300 24.030530 23.580458 2.716960 # ethylene_51::H6 hc -1030 3 3 0.05300 25.674650 23.864850 3.319212 # ethylene_51::H7 hc -1031 3 1 -0.10600 24.658328 25.663907 2.523347 # ethylene_52::C2 c2 -1032 3 1 -0.10600 23.541018 25.985449 1.530780 # ethylene_52::C3 c2 -1033 3 3 0.05300 25.558897 26.200884 2.247780 # ethylene_52::H4 hc -1034 3 3 0.05300 24.344972 25.972215 3.520550 # ethylene_52::H5 hc -1035 3 3 0.05300 23.232915 25.068706 1.028294 # ethylene_52::H6 hc -1036 3 3 0.05300 22.693319 26.395252 2.072783 # ethylene_52::H7 hc -1037 3 1 -0.10600 23.974235 27.022416 0.445686 # ethylene_53::C2 c2 -1038 3 1 -0.10600 24.021338 26.217761 26.405380 # ethylene_53::C3 c2 -1039 3 3 0.05300 24.980643 0.168686 0.680897 # ethylene_53::H4 hc -1040 3 3 0.05300 23.269989 0.611546 0.376147 # ethylene_53::H5 hc -1041 3 3 0.05300 24.791384 26.693111 25.773681 # ethylene_53::H6 hc -1042 3 3 0.05300 24.326626 25.205193 26.603137 # ethylene_53::H7 hc -1043 3 1 -0.10600 22.730760 26.246357 25.568500 # ethylene_54::C2 c2 -1044 3 1 -0.10600 21.742733 0.158293 25.803363 # ethylene_54::C3 c2 -1045 3 3 0.05300 22.187223 25.334847 25.853528 # ethylene_54::H4 hc -1046 3 3 0.05300 22.962779 26.177701 24.519111 # ethylene_54::H5 hc -1047 3 3 0.05300 20.738580 27.013488 26.029930 # ethylene_54::H6 hc -1048 3 3 0.05300 22.093717 0.825222 26.597627 # ethylene_54::H7 hc -1049 3 1 -0.10600 21.776602 0.876859 24.430240 # ethylene_55::C2 c2 -1050 3 1 -0.10600 20.558957 0.508548 23.571460 # ethylene_55::C3 c2 -1051 3 3 0.05300 22.681442 0.599643 23.911537 # ethylene_55::H4 hc -1052 3 3 0.05300 21.771799 1.953714 24.596083 # ethylene_55::H5 hc -1053 3 3 0.05300 20.620552 26.679500 23.304776 # ethylene_55::H6 hc -1054 3 3 0.05300 19.644515 0.677970 24.130028 # ethylene_55::H7 hc -1055 3 1 -0.10600 20.546383 1.370641 22.256076 # ethylene_56::C2 c2 -1056 3 1 -0.10600 21.758811 2.408637 22.199024 # ethylene_56::C3 c2 -1057 3 3 0.05300 19.601096 1.899154 22.174672 # ethylene_56::H4 hc -1058 3 3 0.05300 20.641970 0.686313 21.401660 # ethylene_56::H5 hc -1059 3 3 0.05300 21.715916 2.963089 21.263328 # ethylene_56::H6 hc -1060 3 3 0.05300 21.665164 3.103361 23.034646 # ethylene_56::H7 hc -1061 3 1 -0.10600 23.130369 1.648620 22.309301 # ethylene_57::C2 c2 -1062 3 1 -0.10600 24.011304 1.806039 21.000741 # ethylene_57::C3 c2 -1063 3 3 0.05300 22.927883 0.589517 22.452147 # ethylene_57::H4 hc -1064 3 3 0.05300 23.679202 2.026327 23.163946 # ethylene_57::H5 hc -1065 3 3 0.05300 24.022292 0.883398 20.440236 # ethylene_57::H6 hc -1066 3 3 0.05300 23.516030 2.571853 20.394576 # ethylene_57::H7 hc -1067 3 1 -0.10600 25.499234 2.347207 21.211988 # ethylene_58::C2 c2 -1068 3 1 -0.10600 25.688006 3.157649 22.476051 # ethylene_58::C3 c2 -1069 3 3 0.05300 25.853310 2.883113 20.350592 # ethylene_58::H4 hc -1070 3 3 0.05300 26.121420 1.446941 21.342505 # ethylene_58::H5 hc -1071 3 3 0.05300 25.258305 4.146644 22.317952 # ethylene_58::H6 hc -1072 3 3 0.05300 25.175365 2.677299 23.311226 # ethylene_58::H7 hc -1073 3 1 -0.10600 27.217488 3.317374 22.830882 # ethylene_59::C2 c2 -1074 3 1 -0.10600 0.208476 2.618583 24.129089 # ethylene_59::C3 c2 -1075 3 3 0.05300 0.219102 4.385946 22.946482 # ethylene_59::H4 hc -1076 3 3 0.05300 0.605691 2.889492 22.046060 # ethylene_59::H5 hc -1077 3 3 0.05300 26.630703 1.953498 24.364464 # ethylene_59::H6 hc -1078 3 3 0.05300 1.155722 2.062075 24.076179 # ethylene_59::H7 hc -1079 3 1 -0.10600 0.333445 3.673688 25.140134 # ethylene_60::C2 c2 -1080 3 2 -0.15900 26.121021 3.851214 25.638622 # ethylene_60::C3 c3 -1081 3 3 0.05300 0.735428 4.595410 24.719891 # ethylene_60::H4 hc -1082 3 3 0.05300 0.971355 3.310340 25.957412 # ethylene_60::H5 hc -1083 3 3 0.05300 25.743495 4.833665 25.322122 # ethylene_60::H6 hc -1084 3 3 0.05300 25.508286 3.076736 25.177078 # ethylene_60::H7 hc -1085 3 3 0.05300 20.192457 19.412624 0.934603 # H_head hc -1086 3 3 0.05300 26.057317 3.737310 26.676553 # H_tail hc -1087 4 2 -0.15900 5.214566 17.284700 14.177104 # ethylene_1::C2 c3 -1088 4 1 -0.10600 5.729067 18.630389 13.657069 # ethylene_1::C3 c2 -1089 4 3 0.05300 5.973732 16.785660 14.771851 # ethylene_1::H4 hc -1090 4 3 0.05300 4.345903 17.489724 14.808770 # ethylene_1::H5 hc -1091 4 3 0.05300 6.782266 18.604393 13.510242 # ethylene_1::H6 hc -1092 4 3 0.05300 5.230888 18.853116 12.703490 # ethylene_1::H7 hc -1093 4 1 -0.10600 5.330064 19.687249 14.682769 # ethylene_2::C2 c2 -1094 4 1 -0.10600 6.626990 20.391440 15.274346 # ethylene_2::C3 c2 -1095 4 3 0.05300 4.747881 19.237222 15.480540 # ethylene_2::H4 hc -1096 4 3 0.05300 4.724652 20.444595 14.173175 # ethylene_2::H5 hc -1097 4 3 0.05300 6.521285 21.452672 15.355842 # ethylene_2::H6 hc -1098 4 3 0.05300 6.757333 19.999259 16.266579 # ethylene_2::H7 hc -1099 4 1 -0.10600 7.905680 20.039289 14.452994 # ethylene_3::C2 c2 -1100 4 1 -0.10600 9.175428 20.182976 15.287810 # ethylene_3::C3 c2 -1101 4 3 0.05300 7.973386 20.664625 13.574791 # ethylene_3::H4 hc -1102 4 3 0.05300 7.842093 18.999030 14.157359 # ethylene_3::H5 hc -1103 4 3 0.05300 9.842450 19.341077 15.102067 # ethylene_3::H6 hc -1104 4 3 0.05300 9.671309 21.096521 14.981995 # ethylene_3::H7 hc -1105 4 1 -0.10600 8.879071 20.293882 16.764966 # ethylene_4::C2 c2 -1106 4 1 -0.10600 9.079876 21.723252 17.224636 # ethylene_4::C3 c2 -1107 4 3 0.05300 9.572085 19.654242 17.307606 # ethylene_4::H4 hc -1108 4 3 0.05300 7.882131 19.984345 16.956273 # ethylene_4::H5 hc -1109 4 3 0.05300 9.976703 21.766168 17.855630 # ethylene_4::H6 hc -1110 4 3 0.05300 9.217729 22.373262 16.364023 # ethylene_4::H7 hc -1111 4 1 -0.10600 7.824885 22.199465 18.070145 # ethylene_5::C2 c2 -1112 4 1 -0.10600 7.016302 23.317683 17.473526 # ethylene_5::C3 c2 -1113 4 3 0.05300 8.144423 22.567251 18.988016 # ethylene_5::H4 hc -1114 4 3 0.05300 7.178071 21.341139 18.245647 # ethylene_5::H5 hc -1115 4 3 0.05300 7.368157 24.271508 17.829112 # ethylene_5::H6 hc -1116 4 3 0.05300 7.128503 23.269144 16.383357 # ethylene_5::H7 hc -1117 4 1 -0.10600 5.487075 23.113895 17.842189 # ethylene_6::C2 c2 -1118 4 1 -0.10600 4.608529 23.677722 16.763159 # ethylene_6::C3 c2 -1119 4 3 0.05300 5.259333 23.573823 18.787599 # ethylene_6::H4 hc -1120 4 3 0.05300 5.290504 22.028154 17.907920 # ethylene_6::H5 hc -1121 4 3 0.05300 4.128289 24.568035 17.170723 # ethylene_6::H6 hc -1122 4 3 0.05300 5.193478 23.972082 15.921064 # ethylene_6::H7 hc -1123 4 1 -0.10600 3.525938 22.703028 16.336432 # ethylene_7::C2 c2 -1124 4 1 -0.10600 3.930580 22.120264 15.037545 # ethylene_7::C3 c2 -1125 4 3 0.05300 2.602870 23.268160 16.184458 # ethylene_7::H4 hc -1126 4 3 0.05300 3.368918 21.938170 17.087257 # ethylene_7::H5 hc -1127 4 3 0.05300 3.928527 21.033358 15.140434 # ethylene_7::H6 hc -1128 4 3 0.05300 3.265655 22.420106 14.242277 # ethylene_7::H7 hc -1129 4 1 -0.10600 5.341662 22.590622 14.769694 # ethylene_8::C2 c2 -1130 4 1 -0.10600 5.381851 23.674637 13.711920 # ethylene_8::C3 c2 -1131 4 3 0.05300 5.874997 21.749098 14.360760 # ethylene_8::H4 hc -1132 4 3 0.05300 5.833039 22.904166 15.687309 # ethylene_8::H5 hc -1133 4 3 0.05300 6.001173 23.355253 12.906559 # ethylene_8::H6 hc -1134 4 3 0.05300 4.382982 23.840524 13.347421 # ethylene_8::H7 hc -1135 4 1 -0.10600 5.959743 25.014093 14.308586 # ethylene_9::C2 c2 -1136 4 1 -0.10600 5.072734 26.254919 13.923358 # ethylene_9::C3 c2 -1137 4 3 0.05300 6.967678 25.167577 13.937623 # ethylene_9::H4 hc -1138 4 3 0.05300 5.998741 24.938928 15.397438 # ethylene_9::H5 hc -1139 4 3 0.05300 4.784991 26.771247 14.847202 # ethylene_9::H6 hc -1140 4 3 0.05300 5.650105 26.935777 13.313297 # ethylene_9::H7 hc -1141 4 1 -0.10600 3.769948 25.843562 13.167057 # ethylene_10::C2 c2 -1142 4 1 -0.10600 2.668299 26.877061 13.516008 # ethylene_10::C3 c2 -1143 4 3 0.05300 3.446541 24.858909 13.508752 # ethylene_10::H4 hc -1144 4 3 0.05300 3.947083 25.822199 12.097721 # ethylene_10::H5 hc -1145 4 3 0.05300 1.889029 26.380450 14.095246 # ethylene_10::H6 hc -1146 4 3 0.05300 3.091066 0.453637 14.103971 # ethylene_10::H7 hc -1147 4 1 -0.10600 2.008471 0.218179 12.198680 # ethylene_11::C2 c2 -1148 4 1 -0.10600 1.682128 26.236638 11.299487 # ethylene_11::C3 c2 -1149 4 3 0.05300 2.768043 0.837829 11.677570 # ethylene_11::H4 hc -1150 4 3 0.05300 1.134861 0.819381 12.408700 # ethylene_11::H5 hc -1151 4 3 0.05300 1.685039 26.592628 10.251677 # ethylene_11::H6 hc -1152 4 3 0.05300 2.406094 25.448009 11.406542 # ethylene_11::H7 hc -1153 4 1 -0.10600 0.221409 25.739189 11.586312 # ethylene_12::C2 c2 -1154 4 1 -0.10600 26.635437 26.798474 12.342329 # ethylene_12::C3 c2 -1155 4 3 0.05300 0.332018 24.888097 12.285106 # ethylene_12::H4 hc -1156 4 3 0.05300 26.955495 25.397739 10.701723 # ethylene_12::H5 hc -1157 4 3 0.05300 27.184012 27.182191 13.185476 # ethylene_12::H6 hc -1158 4 3 0.05300 26.434707 0.383185 11.649010 # ethylene_12::H7 hc -1159 4 1 -0.10600 25.263879 26.215903 12.804570 # ethylene_13::C2 c2 -1160 4 1 -0.10600 25.215433 26.009281 14.319467 # ethylene_13::C3 c2 -1161 4 3 0.05300 25.117386 25.244499 12.320893 # ethylene_13::H4 hc -1162 4 3 0.05300 24.472467 26.873153 12.508174 # ethylene_13::H5 hc -1163 4 3 0.05300 24.656594 26.839225 14.761559 # ethylene_13::H6 hc -1164 4 3 0.05300 24.719516 25.091530 14.556000 # ethylene_13::H7 hc -1165 4 1 -0.10600 26.642726 26.034518 14.878567 # ethylene_14::C2 c2 -1166 4 1 -0.10600 0.121584 24.696188 14.409101 # ethylene_14::C3 c2 -1167 4 3 0.05300 26.610814 26.071959 15.968662 # ethylene_14::H4 hc -1168 4 3 0.05300 27.180649 26.900345 14.505165 # ethylene_14::H5 hc -1169 4 3 0.05300 26.677122 24.139627 13.766103 # ethylene_14::H6 hc -1170 4 3 0.05300 1.012533 24.960441 13.836077 # ethylene_14::H7 hc -1171 4 1 -0.10600 0.548692 23.799430 15.601789 # ethylene_15::C2 c2 -1172 4 1 -0.10600 26.583064 23.464969 16.543011 # ethylene_15::C3 c2 -1173 4 3 0.05300 1.310643 24.323560 16.179260 # ethylene_15::H4 hc -1174 4 3 0.05300 0.973457 22.871984 15.213117 # ethylene_15::H5 hc -1175 4 3 0.05300 26.544001 22.377181 16.668591 # ethylene_15::H6 hc -1176 4 3 0.05300 26.736742 23.927192 17.510372 # ethylene_15::H7 hc -1177 4 1 -0.10600 25.232592 23.932331 15.945900 # ethylene_16::C2 c2 -1178 4 1 -0.10600 24.106037 22.880550 16.301151 # ethylene_16::C3 c2 -1179 4 3 0.05300 25.337002 23.990166 14.866142 # ethylene_16::H4 hc -1180 4 3 0.05300 24.970275 24.908458 16.348918 # ethylene_16::H5 hc -1181 4 3 0.05300 24.369223 21.921236 15.846509 # ethylene_16::H6 hc -1182 4 3 0.05300 24.042050 22.761459 17.375119 # ethylene_16::H7 hc -1183 4 1 -0.10600 22.717335 23.328720 15.733295 # ethylene_17::C2 c2 -1184 4 1 -0.10600 21.873068 22.063790 15.317436 # ethylene_17::C3 c2 -1185 4 3 0.05300 22.851055 23.999336 14.880381 # ethylene_17::H4 hc -1186 4 3 0.05300 22.189754 23.850061 16.524948 # ethylene_17::H5 hc -1187 4 3 0.05300 21.900614 21.331801 16.114753 # ethylene_17::H6 hc -1188 4 3 0.05300 20.833079 22.398804 15.186808 # ethylene_17::H7 hc -1189 4 1 -0.10600 22.328476 21.425248 13.981126 # ethylene_18::C2 c2 -1190 4 1 -0.10600 23.395031 22.299305 13.354296 # ethylene_18::C3 c2 -1191 4 3 0.05300 21.476876 21.315304 13.310082 # ethylene_18::H4 hc -1192 4 3 0.05300 22.749949 20.441499 14.198790 # ethylene_18::H5 hc -1193 4 3 0.05300 23.074618 22.525836 12.331999 # ethylene_18::H6 hc -1194 4 3 0.05300 23.489398 23.218252 13.901366 # ethylene_18::H7 hc -1195 4 1 -0.10600 24.773242 21.579845 13.280750 # ethylene_19::C2 c2 -1196 4 1 -0.10600 25.322659 21.747927 11.861138 # ethylene_19::C3 c2 -1197 4 3 0.05300 24.649008 20.519583 13.508473 # ethylene_19::H4 hc -1198 4 3 0.05300 25.455924 22.031581 13.994276 # ethylene_19::H5 hc -1199 4 3 0.05300 24.558836 22.234062 11.271203 # ethylene_19::H6 hc -1200 4 3 0.05300 26.195690 22.394830 11.900123 # ethylene_19::H7 hc -1201 4 1 -0.10600 25.713395 20.447456 11.140042 # ethylene_20::C2 c2 -1202 4 1 -0.10600 24.835273 20.379988 9.889405 # ethylene_20::C3 c2 -1203 4 3 0.05300 25.500374 19.592978 11.790334 # ethylene_20::H4 hc -1204 4 3 0.05300 26.769098 20.461053 10.874039 # ethylene_20::H5 hc -1205 4 3 0.05300 24.886177 19.341805 9.507241 # ethylene_20::H6 hc -1206 4 3 0.05300 23.810253 20.620353 10.114890 # ethylene_20::H7 hc -1207 4 1 -0.10600 25.404715 21.306579 8.767002 # ethylene_21::C2 c2 -1208 4 1 -0.10600 25.148677 22.856125 9.105363 # ethylene_21::C3 c2 -1209 4 3 0.05300 24.906690 21.071238 7.824309 # ethylene_21::H4 hc -1210 4 3 0.05300 26.475269 21.138594 8.654303 # ethylene_21::H5 hc -1211 4 3 0.05300 24.780627 22.939025 10.121066 # ethylene_21::H6 hc -1212 4 3 0.05300 26.077245 23.415435 9.015385 # ethylene_21::H7 hc -1213 4 1 -0.10600 24.090560 23.434759 8.147819 # ethylene_22::C2 c2 -1214 4 1 -0.10600 23.097432 24.386084 8.908154 # ethylene_22::C3 c2 -1215 4 3 0.05300 23.526920 22.619609 7.703051 # ethylene_22::H4 hc -1216 4 3 0.05300 24.592315 23.996980 7.366119 # ethylene_22::H5 hc -1217 4 3 0.05300 22.832391 25.211685 8.264027 # ethylene_22::H6 hc -1218 4 3 0.05300 22.195189 23.831569 9.164322 # ethylene_22::H7 hc -1219 4 1 -0.10600 23.738985 24.923799 10.225776 # ethylene_23::C2 c2 -1220 4 1 -0.10600 23.744835 26.487687 10.169044 # ethylene_23::C3 c2 -1221 4 3 0.05300 24.762258 24.567567 10.313627 # ethylene_23::H4 hc -1222 4 3 0.05300 23.158577 24.597100 11.087034 # ethylene_23::H5 hc -1223 4 3 0.05300 24.774455 26.853976 10.173237 # ethylene_23::H6 hc -1224 4 3 0.05300 23.259858 26.830882 9.276123 # ethylene_23::H7 hc -1225 4 1 -0.10600 23.012689 27.041095 11.386945 # ethylene_24::C2 c2 -1226 4 1 -0.10600 21.769269 0.583038 11.000865 # ethylene_24::C3 c2 -1227 4 3 0.05300 23.675510 0.509009 11.894301 # ethylene_24::H4 hc -1228 4 3 0.05300 22.754271 26.235790 12.062530 # ethylene_24::H5 hc -1229 4 3 0.05300 20.920016 0.097093 11.490953 # ethylene_24::H6 hc -1230 4 3 0.05300 21.839914 1.607887 11.358451 # ethylene_24::H7 hc -1231 4 1 -0.10600 21.484990 0.578584 9.494554 # ethylene_25::C2 c2 -1232 4 1 -0.10600 21.960335 26.489149 8.738401 # ethylene_25::C3 c2 -1233 4 3 0.05300 21.973657 1.438652 9.045216 # ethylene_25::H4 hc -1234 4 3 0.05300 20.417875 0.686747 9.392167 # ethylene_25::H5 hc -1235 4 3 0.05300 22.216288 25.731537 9.470998 # ethylene_25::H6 hc -1236 4 3 0.05300 21.108937 26.129902 8.151181 # ethylene_25::H7 hc -1237 4 1 -0.10600 23.175690 26.726134 7.717268 # ethylene_26::C2 c2 -1238 4 1 -0.10600 23.734733 0.898681 7.906425 # ethylene_26::C3 c2 -1239 4 3 0.05300 22.855447 26.566146 6.691756 # ethylene_26::H4 hc -1240 4 3 0.05300 23.973617 26.006749 7.963751 # ethylene_26::H5 hc -1241 4 3 0.05300 23.286205 1.539770 7.236991 # ethylene_26::H6 hc -1242 4 3 0.05300 23.494247 1.224802 8.906667 # ethylene_26::H7 hc -1243 4 1 -0.10600 25.317676 0.893684 7.774477 # ethylene_27::C2 c2 -1244 4 1 -0.10600 25.943044 2.220073 7.072157 # ethylene_27::C3 c2 -1245 4 3 0.05300 25.582075 0.044471 7.121004 # ethylene_27::H4 hc -1246 4 3 0.05300 25.772247 0.730647 8.742452 # ethylene_27::H5 hc -1247 4 3 0.05300 26.392749 2.802483 7.886590 # ethylene_27::H6 hc -1248 4 3 0.05300 26.729001 1.943459 6.381228 # ethylene_27::H7 hc -1249 4 1 -0.10600 24.903402 3.180883 6.363614 # ethylene_28::C2 c2 -1250 4 1 -0.10600 23.589842 2.497090 6.235275 # ethylene_28::C3 c2 -1251 4 3 0.05300 25.278019 3.442537 5.370472 # ethylene_28::H4 hc -1252 4 3 0.05300 24.794476 4.055626 6.948701 # ethylene_28::H5 hc -1253 4 3 0.05300 23.122632 2.861239 5.310885 # ethylene_28::H6 hc -1254 4 3 0.05300 23.727294 1.404264 6.136811 # ethylene_28::H7 hc -1255 4 1 -0.10600 22.664319 2.960408 7.440448 # ethylene_29::C2 c2 -1256 4 1 -0.10600 23.029982 4.422515 7.956179 # ethylene_29::C3 c2 -1257 4 3 0.05300 22.828805 2.283214 8.266115 # ethylene_29::H4 hc -1258 4 3 0.05300 21.642249 2.905255 7.153708 # ethylene_29::H5 hc -1259 4 3 0.05300 22.112336 4.988179 8.136425 # ethylene_29::H6 hc -1260 4 3 0.05300 23.592787 4.350678 8.885239 # ethylene_29::H7 hc -1261 4 1 -0.10600 23.879786 5.144659 6.881891 # ethylene_30::C2 c2 -1262 4 1 -0.10600 25.329562 5.420242 7.349344 # ethylene_30::C3 c2 -1263 4 3 0.05300 23.405849 6.110593 6.681002 # ethylene_30::H4 hc -1264 4 3 0.05300 23.886253 4.556985 5.966867 # ethylene_30::H5 hc -1265 4 3 0.05300 25.389582 5.199662 8.422363 # ethylene_30::H6 hc -1266 4 3 0.05300 26.022028 4.786335 6.814439 # ethylene_30::H7 hc -1267 4 1 -0.10600 25.703641 6.906084 7.139784 # ethylene_31::C2 c2 -1268 4 1 -0.10600 26.231183 7.432975 8.450467 # ethylene_31::C3 c2 -1269 4 3 0.05300 24.823789 7.475308 6.833889 # ethylene_31::H4 hc -1270 4 3 0.05300 26.465827 6.973988 6.379595 # ethylene_31::H5 hc -1271 4 3 0.05300 25.550836 8.216336 8.797790 # ethylene_31::H6 hc -1272 4 3 0.05300 26.244299 6.631972 9.184458 # ethylene_31::H7 hc -1273 4 1 -0.10600 0.446238 8.066582 8.328127 # ethylene_32::C2 c2 -1274 4 1 -0.10600 0.979100 8.324722 6.843865 # ethylene_32::C3 c2 -1275 4 3 0.05300 1.143200 7.378281 8.813889 # ethylene_32::H4 hc -1276 4 3 0.05300 0.463895 9.006482 8.868541 # ethylene_32::H5 hc -1277 4 3 0.05300 0.310016 7.834138 6.139995 # ethylene_32::H6 hc -1278 4 3 0.05300 0.983717 9.387699 6.640043 # ethylene_32::H7 hc -1279 4 1 -0.10600 2.424420 7.746035 6.626426 # ethylene_33::C2 c2 -1280 4 1 -0.10600 2.597160 7.157423 5.197745 # ethylene_33::C3 c2 -1281 4 3 0.05300 2.610205 6.955655 7.358804 # ethylene_33::H4 hc -1282 4 3 0.05300 3.151313 8.541913 6.771984 # ethylene_33::H5 hc -1283 4 3 0.05300 2.879384 6.104701 5.267258 # ethylene_33::H6 hc -1284 4 3 0.05300 1.683278 7.262859 4.629682 # ethylene_33::H7 hc -1285 4 1 -0.10600 3.776480 7.973164 4.516162 # ethylene_34::C2 c2 -1286 4 1 -0.10600 3.340107 8.813145 3.251888 # ethylene_34::C3 c2 -1287 4 3 0.05300 4.568038 7.285221 4.224642 # ethylene_34::H4 hc -1288 4 3 0.05300 4.177779 8.670314 5.252925 # ethylene_34::H5 hc -1289 4 3 0.05300 2.265654 8.663923 3.073843 # ethylene_34::H6 hc -1290 4 3 0.05300 3.529045 9.868251 3.420521 # ethylene_34::H7 hc -1291 4 1 -0.10600 4.129134 8.332520 1.996701 # ethylene_35::C2 c2 -1292 4 1 -0.10600 3.425960 8.886822 0.701657 # ethylene_35::C3 c2 -1293 4 3 0.05300 4.168495 7.249540 1.985164 # ethylene_35::H4 hc -1294 4 3 0.05300 5.144131 8.720989 2.046540 # ethylene_35::H5 hc -1295 4 3 0.05300 2.456637 8.412810 0.573336 # ethylene_35::H6 hc -1296 4 3 0.05300 3.288575 9.962058 0.809259 # ethylene_35::H7 hc -1297 4 1 -0.10600 4.290162 8.631178 26.679262 # ethylene_36::C2 c2 -1298 4 1 -0.10600 5.382866 7.653571 26.998812 # ethylene_36::C3 c2 -1299 4 3 0.05300 4.731061 9.562408 26.333760 # ethylene_36::H4 hc -1300 4 3 0.05300 3.664407 8.210809 25.887173 # ethylene_36::H5 hc -1301 4 3 0.05300 5.247982 7.275712 0.778545 # ethylene_36::H6 hc -1302 4 3 0.05300 5.294624 6.818033 26.295681 # ethylene_36::H7 hc -1303 4 1 -0.10600 6.785910 8.223720 26.848865 # ethylene_37::C2 c2 -1304 4 1 -0.10600 7.649515 7.130035 0.147498 # ethylene_37::C3 c2 -1305 4 3 0.05300 6.889427 9.111272 0.261334 # ethylene_37::H4 hc -1306 4 3 0.05300 7.025274 8.464690 25.825286 # ethylene_37::H5 hc -1307 4 3 0.05300 8.500713 7.576490 0.681573 # ethylene_37::H6 hc -1308 4 3 0.05300 7.092544 6.513146 0.828214 # ethylene_37::H7 hc -1309 4 1 -0.10600 8.199280 6.280965 26.220489 # ethylene_38::C2 c2 -1310 4 1 -0.10600 7.477564 4.896210 26.331907 # ethylene_38::C3 c2 -1311 4 3 0.05300 9.276831 6.152842 26.311984 # ethylene_38::H4 hc -1312 4 3 0.05300 7.953866 6.750243 25.268003 # ethylene_38::H5 hc -1313 4 3 0.05300 7.192628 4.538464 25.344082 # ethylene_38::H6 hc -1314 4 3 0.05300 8.142635 4.174025 26.807252 # ethylene_38::H7 hc -1315 4 1 -0.10600 6.202339 5.074797 27.222819 # ethylene_39::C2 c2 -1316 4 1 -0.10600 4.952391 4.335021 26.622634 # ethylene_39::C3 c2 -1317 4 3 0.05300 5.968197 6.122490 0.055004 # ethylene_39::H4 hc -1318 4 3 0.05300 6.395722 4.710359 0.960938 # ethylene_39::H5 hc -1319 4 3 0.05300 4.141937 5.039718 26.424129 # ethylene_39::H6 hc -1320 4 3 0.05300 5.215490 3.812564 25.711715 # ethylene_39::H7 hc -1321 4 1 -0.10600 4.548950 3.357771 0.533440 # ethylene_40::C2 c2 -1322 4 1 -0.10600 4.687955 1.891249 0.176589 # ethylene_40::C3 c2 -1323 4 3 0.05300 3.500805 3.533929 0.771782 # ethylene_40::H4 hc -1324 4 3 0.05300 5.118160 3.558957 1.392607 # ethylene_40::H5 hc -1325 4 3 0.05300 3.878306 1.356402 0.635639 # ethylene_40::H6 hc -1326 4 3 0.05300 4.653929 1.748966 26.435177 # ethylene_40::H7 hc -1327 4 1 -0.10600 5.993815 1.349678 0.751590 # ethylene_41::C2 c2 -1328 4 1 -0.10600 6.834159 0.603035 26.907929 # ethylene_41::C3 c2 -1329 4 3 0.05300 5.779383 0.686120 1.487142 # ethylene_41::H4 hc -1330 4 3 0.05300 6.572187 2.164645 1.167324 # ethylene_41::H5 hc -1331 4 3 0.05300 7.814751 1.072642 26.842664 # ethylene_41::H6 hc -1332 4 3 0.05300 6.961988 26.796613 27.217396 # ethylene_41::H7 hc -1333 4 1 -0.10600 6.163193 0.629116 25.501910 # ethylene_42::C2 c2 -1334 4 1 -0.10600 5.249740 1.862284 25.274277 # ethylene_42::C3 c2 -1335 4 3 0.05300 5.572044 26.957220 25.374876 # ethylene_42::H4 hc -1336 4 3 0.05300 6.950709 0.640489 24.746394 # ethylene_42::H5 hc -1337 4 3 0.05300 5.548236 2.619780 25.988019 # ethylene_42::H6 hc -1338 4 3 0.05300 5.403385 2.244592 24.264486 # ethylene_42::H7 hc -1339 4 1 -0.10600 3.707094 1.511955 25.477694 # ethylene_43::C2 c2 -1340 4 1 -0.10600 3.588690 0.289232 26.493253 # ethylene_43::C3 c2 -1341 4 3 0.05300 3.288858 1.253947 24.522997 # ethylene_43::H4 hc -1342 4 3 0.05300 3.182868 2.384070 25.882172 # ethylene_43::H5 hc -1343 4 3 0.05300 4.567431 0.059480 26.906473 # ethylene_43::H6 hc -1344 4 3 0.05300 2.927597 0.600213 0.052830 # ethylene_43::H7 hc -1345 4 1 -0.10600 2.988069 26.283904 25.891933 # ethylene_44::C2 c2 -1346 4 1 -0.10600 2.452090 26.641996 24.581208 # ethylene_44::C3 c2 -1347 4 3 0.05300 2.163357 25.943023 26.535862 # ethylene_44::H4 hc -1348 4 3 0.05300 3.733448 25.504065 25.809013 # ethylene_44::H5 hc -1349 4 3 0.05300 2.277663 0.465699 24.536885 # ethylene_44::H6 hc -1350 4 3 0.05300 3.162144 26.349006 23.821876 # ethylene_44::H7 hc -1351 4 1 -0.10600 1.142262 25.941305 24.375311 # ethylene_45::C2 c2 -1352 4 1 -0.10600 27.179781 26.869036 24.583776 # ethylene_45::C3 c2 -1353 4 3 0.05300 1.069142 25.105449 25.076067 # ethylene_45::H4 hc -1354 4 3 0.05300 1.110912 25.549866 23.360143 # ethylene_45::H5 hc -1355 4 3 0.05300 26.427249 26.344033 25.178925 # ethylene_45::H6 hc -1356 4 3 0.05300 0.256001 0.535937 25.106235 # ethylene_45::H7 hc -1357 4 1 -0.10600 26.581438 27.212748 23.258047 # ethylene_46::C2 c2 -1358 4 1 -0.10600 0.392881 27.039408 22.126953 # ethylene_46::C3 c2 -1359 4 3 0.05300 26.266317 1.026533 23.281128 # ethylene_46::H4 hc -1360 4 3 0.05300 25.715057 26.587339 23.063330 # ethylene_46::H5 hc -1361 4 3 0.05300 0.227886 0.608881 21.397532 # ethylene_46::H6 hc -1362 4 3 0.05300 1.393961 27.137098 22.527075 # ethylene_46::H7 hc -1363 4 1 -0.10600 0.228801 25.720325 21.386834 # ethylene_47::C2 c2 -1364 4 1 -0.10600 1.625151 25.045868 21.006810 # ethylene_47::C3 c2 -1365 4 3 0.05300 26.846478 25.840051 20.514795 # ethylene_47::H4 hc -1366 4 3 0.05300 26.962201 25.032010 22.085163 # ethylene_47::H5 hc -1367 4 3 0.05300 1.561405 23.977139 21.114599 # ethylene_47::H6 hc -1368 4 3 0.05300 1.799647 25.279555 19.960065 # ethylene_47::H7 hc -1369 4 1 -0.10600 2.866775 25.558080 21.753183 # ethylene_48::C2 c2 -1370 4 1 -0.10600 3.641516 24.314172 22.338070 # ethylene_48::C3 c2 -1371 4 3 0.05300 2.542497 26.180282 22.592811 # ethylene_48::H4 hc -1372 4 3 0.05300 3.514153 26.141429 21.104833 # ethylene_48::H5 hc -1373 4 3 0.05300 3.851746 24.474697 23.400611 # ethylene_48::H6 hc -1374 4 3 0.05300 3.022274 23.423605 22.231085 # ethylene_48::H7 hc -1375 4 1 -0.10600 5.019226 24.085830 21.588431 # ethylene_49::C2 c2 -1376 4 1 -0.10600 5.301340 22.536192 21.319123 # ethylene_49::C3 c2 -1377 4 3 0.05300 5.834265 24.520748 22.145583 # ethylene_49::H4 hc -1378 4 3 0.05300 4.948199 24.584431 20.610183 # ethylene_49::H5 hc -1379 4 3 0.05300 5.619854 22.055133 22.228018 # ethylene_49::H6 hc -1380 4 3 0.05300 4.356798 22.071640 20.998517 # ethylene_49::H7 hc -1381 4 1 -0.10600 6.367273 22.322431 20.133756 # ethylene_50::C2 c2 -1382 4 1 -0.10600 7.787242 22.165767 20.812980 # ethylene_50::C3 c2 -1383 4 3 0.05300 6.375379 23.174014 19.475222 # ethylene_50::H4 hc -1384 4 3 0.05300 6.127578 21.414748 19.575378 # ethylene_50::H5 hc -1385 4 3 0.05300 7.967520 23.070945 21.407609 # ethylene_50::H6 hc -1386 4 3 0.05300 7.764637 21.303407 21.489108 # ethylene_50::H7 hc -1387 4 1 -0.10600 9.019970 22.001713 19.786484 # ethylene_51::C2 c2 -1388 4 1 -0.10600 9.344314 23.459879 19.311812 # ethylene_51::C3 c2 -1389 4 3 0.05300 8.736917 21.357981 18.946842 # ethylene_51::H4 hc -1390 4 3 0.05300 9.889970 21.579209 20.297567 # ethylene_51::H5 hc -1391 4 3 0.05300 9.973493 23.393454 18.412765 # ethylene_51::H6 hc -1392 4 3 0.05300 8.441079 24.009895 19.085236 # ethylene_51::H7 hc -1393 4 1 -0.10600 10.132342 24.132377 20.385839 # ethylene_52::C2 c2 -1394 4 1 -0.10600 11.211465 25.124232 19.883445 # ethylene_52::C3 c2 -1395 4 3 0.05300 10.600880 23.376261 21.011162 # ethylene_52::H4 hc -1396 4 3 0.05300 9.421336 24.694352 20.998425 # ethylene_52::H5 hc -1397 4 3 0.05300 11.129554 26.036238 20.472024 # ethylene_52::H6 hc -1398 4 3 0.05300 12.163915 24.690534 20.066492 # ethylene_52::H7 hc -1399 4 1 -0.10600 11.146705 25.513284 18.360858 # ethylene_53::C2 c2 -1400 4 1 -0.10600 12.559897 25.342807 17.695793 # ethylene_53::C3 c2 -1401 4 3 0.05300 10.803279 26.537162 18.257108 # ethylene_53::H4 hc -1402 4 3 0.05300 10.441106 24.844588 17.860908 # ethylene_53::H5 hc -1403 4 3 0.05300 13.097893 26.287096 17.795860 # ethylene_53::H6 hc -1404 4 3 0.05300 13.110423 24.566670 18.216884 # ethylene_53::H7 hc -1405 4 1 -0.10600 12.446693 24.981395 16.167945 # ethylene_54::C2 c2 -1406 4 1 -0.10600 10.953107 25.086248 15.770656 # ethylene_54::C3 c2 -1407 4 3 0.05300 12.801961 23.961018 16.010574 # ethylene_54::H4 hc -1408 4 3 0.05300 13.053716 25.676569 15.579968 # ethylene_54::H5 hc -1409 4 3 0.05300 10.853083 24.712267 14.736606 # ethylene_54::H6 hc -1410 4 3 0.05300 10.330105 24.516421 16.424238 # ethylene_54::H7 hc -1411 4 1 -0.10600 10.566537 26.603610 15.787729 # ethylene_55::C2 c2 -1412 4 1 -0.10600 9.335980 26.946301 14.892890 # ethylene_55::C3 c2 -1413 4 3 0.05300 11.427721 27.174283 15.393046 # ethylene_55::H4 hc -1414 4 3 0.05300 10.383898 26.919327 16.800313 # ethylene_55::H5 hc -1415 4 3 0.05300 8.472013 26.374459 15.220225 # ethylene_55::H6 hc -1416 4 3 0.05300 9.118700 0.785094 14.983587 # ethylene_55::H7 hc -1417 4 1 -0.10600 9.664078 26.642703 13.480233 # ethylene_56::C2 c2 -1418 4 1 -0.10600 9.747588 0.750586 12.799139 # ethylene_56::C3 c2 -1419 4 3 0.05300 8.835832 26.054310 13.043883 # ethylene_56::H4 hc -1420 4 3 0.05300 10.587843 26.100974 13.407738 # ethylene_56::H5 hc -1421 4 3 0.05300 9.327767 0.668127 11.786533 # ethylene_56::H6 hc -1422 4 3 0.05300 9.200696 1.503869 13.360798 # ethylene_56::H7 hc -1423 4 1 -0.10600 11.263874 1.103155 12.713133 # ethylene_57::C2 c2 -1424 4 1 -0.10600 11.658833 1.449434 11.301108 # ethylene_57::C3 c2 -1425 4 3 0.05300 11.838578 0.232423 13.043206 # ethylene_57::H4 hc -1426 4 3 0.05300 11.470569 1.937842 13.372575 # ethylene_57::H5 hc -1427 4 3 0.05300 10.797313 1.432473 10.646992 # ethylene_57::H6 hc -1428 4 3 0.05300 12.070184 2.459960 11.319872 # ethylene_57::H7 hc -1429 4 1 -0.10600 12.755826 0.524099 10.770546 # ethylene_58::C2 c2 -1430 4 1 -0.10600 12.123772 26.801980 9.832064 # ethylene_58::C3 c2 -1431 4 3 0.05300 13.174967 27.183036 11.606206 # ethylene_58::H4 hc -1432 4 3 0.05300 13.539518 1.082887 10.280737 # ethylene_58::H5 hc -1433 4 3 0.05300 11.969153 0.065917 8.870173 # ethylene_58::H6 hc -1434 4 3 0.05300 12.695959 25.929324 9.686509 # ethylene_58::H7 hc -1435 4 1 -0.10600 10.775409 26.514779 10.416949 # ethylene_59::C2 c2 -1436 4 1 -0.10600 10.863788 25.178734 11.194690 # ethylene_59::C3 c2 -1437 4 3 0.05300 10.062536 26.416039 9.615620 # ethylene_59::H4 hc -1438 4 3 0.05300 10.473091 0.071425 11.077832 # ethylene_59::H5 hc -1439 4 3 0.05300 10.564854 25.348734 12.217893 # ethylene_59::H6 hc -1440 4 3 0.05300 10.217588 24.439245 10.752179 # ethylene_59::H7 hc -1441 4 1 -0.10600 12.288645 24.646965 11.209500 # ethylene_60::C2 c2 -1442 4 2 -0.15900 12.241325 23.415212 10.351765 # ethylene_60::C3 c3 -1443 4 3 0.05300 12.579956 24.370760 12.226088 # ethylene_60::H4 hc -1444 4 3 0.05300 12.984889 25.391170 10.832138 # ethylene_60::H5 hc -1445 4 3 0.05300 12.404357 22.530890 10.947744 # ethylene_60::H6 hc -1446 4 3 0.05300 11.252956 23.377717 9.907257 # ethylene_60::H7 hc -1447 4 3 0.05300 4.853475 16.674782 13.356590 # H_head hc -1448 4 3 0.05300 12.956084 23.481728 9.570101 # H_tail hc -1449 5 2 -0.15900 9.160955 13.296907 0.218590 # ethylene_1::C2 c3 -1450 5 1 -0.10600 10.045868 14.476900 27.095083 # ethylene_1::C3 c2 -1451 5 3 0.05300 9.760567 12.523908 0.695721 # ethylene_1::H4 hc -1452 5 3 0.05300 8.401874 13.613825 0.885434 # ethylene_1::H5 hc -1453 5 3 0.05300 11.081289 14.183379 27.124090 # ethylene_1::H6 hc -1454 5 3 0.05300 9.789785 14.798554 26.075946 # ethylene_1::H7 hc -1455 5 1 -0.10600 9.826668 15.672174 0.782907 # ethylene_2::C2 c2 -1456 5 1 -0.10600 8.691984 15.504733 1.808914 # ethylene_2::C3 c2 -1457 5 3 0.05300 9.583322 16.516587 0.168372 # ethylene_2::H4 hc -1458 5 3 0.05300 10.754085 15.882853 1.317666 # ethylene_2::H5 hc -1459 5 3 0.05300 8.012800 16.352416 1.722161 # ethylene_2::H6 hc -1460 5 3 0.05300 8.151118 14.611974 1.625863 # ethylene_2::H7 hc -1461 5 1 -0.10600 9.247829 15.474117 3.236064 # ethylene_3::C2 c2 -1462 5 1 -0.10600 8.378227 14.579501 4.130476 # ethylene_3::C3 c2 -1463 5 3 0.05300 9.290549 16.469101 3.646823 # ethylene_3::H4 hc -1464 5 3 0.05300 10.244045 15.048399 3.200886 # ethylene_3::H5 hc -1465 5 3 0.05300 7.726790 15.211072 4.717348 # ethylene_3::H6 hc -1466 5 3 0.05300 7.753041 13.972378 3.473617 # ethylene_3::H7 hc -1467 5 1 -0.10600 9.147380 13.592399 5.086509 # ethylene_4::C2 c2 -1468 5 1 -0.10600 10.642756 13.211745 4.750019 # ethylene_4::C3 c2 -1469 5 3 0.05300 8.569309 12.675027 5.151554 # ethylene_4::H4 hc -1470 5 3 0.05300 9.147960 14.041542 6.058130 # ethylene_4::H5 hc -1471 5 3 0.05300 11.288966 13.995295 5.095377 # ethylene_4::H6 hc -1472 5 3 0.05300 10.886932 12.292992 5.272381 # ethylene_4::H7 hc -1473 5 1 -0.10600 10.869201 13.006243 3.258650 # ethylene_5::C2 c2 -1474 5 1 -0.10600 12.087428 13.801752 2.607033 # ethylene_5::C3 c2 -1475 5 3 0.05300 9.959853 13.335442 2.746996 # ethylene_5::H4 hc -1476 5 3 0.05300 10.982370 11.964491 3.081236 # ethylene_5::H5 hc -1477 5 3 0.05300 12.812098 13.043690 2.276541 # ethylene_5::H6 hc -1478 5 3 0.05300 11.738004 14.330202 1.733997 # ethylene_5::H7 hc -1479 5 1 -0.10600 12.869609 14.807504 3.550005 # ethylene_6::C2 c2 -1480 5 1 -0.10600 14.365998 14.982589 3.062440 # ethylene_6::C3 c2 -1481 5 3 0.05300 12.869017 14.406666 4.562235 # ethylene_6::H4 hc -1482 5 3 0.05300 12.415829 15.728097 3.541704 # ethylene_6::H5 hc -1483 5 3 0.05300 14.650700 14.062223 2.544883 # ethylene_6::H6 hc -1484 5 3 0.05300 14.406157 15.794156 2.341950 # ethylene_6::H7 hc -1485 5 1 -0.10600 15.455807 15.250023 4.208205 # ethylene_7::C2 c2 -1486 5 1 -0.10600 15.957781 16.701511 3.999632 # ethylene_7::C3 c2 -1487 5 3 0.05300 16.277859 14.544864 4.128346 # ethylene_7::H4 hc -1488 5 3 0.05300 15.002268 15.208823 5.217764 # ethylene_7::H5 hc -1489 5 3 0.05300 16.966725 16.697891 3.600821 # ethylene_7::H6 hc -1490 5 3 0.05300 15.287769 17.218769 3.302441 # ethylene_7::H7 hc -1491 5 1 -0.10600 15.915135 17.425557 5.372471 # ethylene_8::C2 c2 -1492 5 1 -0.10600 15.823988 16.338607 6.501803 # ethylene_8::C3 c2 -1493 5 3 0.05300 15.060440 18.099466 5.421605 # ethylene_8::H4 hc -1494 5 3 0.05300 16.840131 17.999237 5.496699 # ethylene_8::H5 hc -1495 5 3 0.05300 14.867243 16.190306 6.869902 # ethylene_8::H6 hc -1496 5 3 0.05300 16.163480 15.400889 6.076698 # ethylene_8::H7 hc -1497 5 1 -0.10600 16.795861 16.691918 7.617057 # ethylene_9::C2 c2 -1498 5 1 -0.10600 16.101227 16.855902 9.019295 # ethylene_9::C3 c2 -1499 5 3 0.05300 17.283072 17.636345 7.370879 # ethylene_9::H4 hc -1500 5 3 0.05300 17.555333 15.917892 7.692189 # ethylene_9::H5 hc -1501 5 3 0.05300 16.470613 16.053487 9.660100 # ethylene_9::H6 hc -1502 5 3 0.05300 16.427013 17.803014 9.455346 # ethylene_9::H7 hc -1503 5 1 -0.10600 14.507595 16.810470 9.098629 # ethylene_10::C2 c2 -1504 5 1 -0.10600 13.622549 16.829046 7.789084 # ethylene_10::C3 c2 -1505 5 3 0.05300 14.199082 17.679796 9.684139 # ethylene_10::H4 hc -1506 5 3 0.05300 14.231582 15.924688 9.664604 # ethylene_10::H5 hc -1507 5 3 0.05300 12.835519 17.560698 7.940054 # ethylene_10::H6 hc -1508 5 3 0.05300 14.172138 17.137107 6.907652 # ethylene_10::H7 hc -1509 5 1 -0.10600 12.906964 15.419815 7.642282 # ethylene_11::C2 c2 -1510 5 1 -0.10600 12.754872 14.930432 6.173505 # ethylene_11::C3 c2 -1511 5 3 0.05300 11.949343 15.445597 8.125188 # ethylene_11::H4 hc -1512 5 3 0.05300 13.552831 14.682797 8.156076 # ethylene_11::H5 hc -1513 5 3 0.05300 11.710288 15.021787 5.908120 # ethylene_11::H6 hc -1514 5 3 0.05300 13.343252 15.561434 5.513882 # ethylene_11::H7 hc -1515 5 1 -0.10600 13.179515 13.441157 5.982765 # ethylene_12::C2 c2 -1516 5 1 -0.10600 14.334011 13.356305 5.015584 # ethylene_12::C3 c2 -1517 5 3 0.05300 12.338728 12.908683 5.563318 # ethylene_12::H4 hc -1518 5 3 0.05300 13.439487 13.006788 6.919344 # ethylene_12::H5 hc -1519 5 3 0.05300 14.027111 12.706607 4.191599 # ethylene_12::H6 hc -1520 5 3 0.05300 14.544709 14.266594 4.623143 # ethylene_12::H7 hc -1521 5 1 -0.10600 15.569701 12.699871 5.660595 # ethylene_13::C2 c2 -1522 5 1 -0.10600 15.206533 11.975302 6.970218 # ethylene_13::C3 c2 -1523 5 3 0.05300 16.292552 13.491863 5.897799 # ethylene_13::H4 hc -1524 5 3 0.05300 16.025766 12.000999 4.973377 # ethylene_13::H5 hc -1525 5 3 0.05300 16.100990 11.816949 7.579987 # ethylene_13::H6 hc -1526 5 3 0.05300 14.459311 12.517508 7.541065 # ethylene_13::H7 hc -1527 5 1 -0.10600 14.670969 10.615760 6.425762 # ethylene_14::C2 c2 -1528 5 1 -0.10600 15.661178 9.442777 6.691566 # ethylene_14::C3 c2 -1529 5 3 0.05300 14.466745 10.711632 5.370673 # ethylene_14::H4 hc -1530 5 3 0.05300 13.726601 10.405822 6.952370 # ethylene_14::H5 hc -1531 5 3 0.05300 16.142853 9.191393 5.757277 # ethylene_14::H6 hc -1532 5 3 0.05300 16.403744 9.765964 7.406418 # ethylene_14::H7 hc -1533 5 1 -0.10600 14.912488 8.193088 7.236310 # ethylene_15::C2 c2 -1534 5 1 -0.10600 15.257871 8.006149 8.721692 # ethylene_15::C3 c2 -1535 5 3 0.05300 15.293845 7.330133 6.698510 # ethylene_15::H4 hc -1536 5 3 0.05300 13.823451 8.238816 7.056432 # ethylene_15::H5 hc -1537 5 3 0.05300 14.561480 8.445763 9.248764 # ethylene_15::H6 hc -1538 5 3 0.05300 15.303240 6.945148 8.965645 # ethylene_15::H7 hc -1539 5 1 -0.10600 16.527534 8.686664 9.095352 # ethylene_16::C2 c2 -1540 5 1 -0.10600 17.311612 7.787226 10.062187 # ethylene_16::C3 c2 -1541 5 3 0.05300 16.311727 9.644992 9.564760 # ethylene_16::H4 hc -1542 5 3 0.05300 17.129300 8.839470 8.205949 # ethylene_16::H5 hc -1543 5 3 0.05300 16.620731 7.042169 10.448279 # ethylene_16::H6 hc -1544 5 3 0.05300 18.134207 7.298739 9.575165 # ethylene_16::H7 hc -1545 5 1 -0.10600 17.784387 8.647074 11.254520 # ethylene_17::C2 c2 -1546 5 1 -0.10600 18.949093 9.493115 10.693687 # ethylene_17::C3 c2 -1547 5 3 0.05300 18.128244 8.007179 12.073156 # ethylene_17::H4 hc -1548 5 3 0.05300 16.976515 9.300206 11.601492 # ethylene_17::H5 hc -1549 5 3 0.05300 19.741822 8.802576 10.382843 # ethylene_17::H6 hc -1550 5 3 0.05300 18.600328 10.040404 9.826549 # ethylene_17::H7 hc -1551 5 1 -0.10600 19.529739 10.493223 11.741478 # ethylene_18::C2 c2 -1552 5 1 -0.10600 20.983927 10.891554 11.301980 # ethylene_18::C3 c2 -1553 5 3 0.05300 19.598653 9.975332 12.706567 # ethylene_18::H4 hc -1554 5 3 0.05300 18.892315 11.357511 11.836579 # ethylene_18::H5 hc -1555 5 3 0.05300 21.004544 11.978884 11.127193 # ethylene_18::H6 hc -1556 5 3 0.05300 21.715826 10.622132 12.044457 # ethylene_18::H7 hc -1557 5 1 -0.10600 21.233212 10.176195 9.984083 # ethylene_19::C2 c2 -1558 5 1 -0.10600 22.103676 8.934792 10.212907 # ethylene_19::C3 c2 -1559 5 3 0.05300 21.810699 10.866367 9.336995 # ethylene_19::H4 hc -1560 5 3 0.05300 20.304620 9.927777 9.485821 # ethylene_19::H5 hc -1561 5 3 0.05300 21.427081 8.118816 10.473051 # ethylene_19::H6 hc -1562 5 3 0.05300 22.624074 8.672637 9.297196 # ethylene_19::H7 hc -1563 5 1 -0.10600 23.126594 9.098596 11.386076 # ethylene_20::C2 c2 -1564 5 1 -0.10600 22.843341 8.139097 12.590434 # ethylene_20::C3 c2 -1565 5 3 0.05300 23.128651 10.128412 11.727767 # ethylene_20::H4 hc -1566 5 3 0.05300 24.118290 8.858823 10.993697 # ethylene_20::H5 hc -1567 5 3 0.05300 23.604003 7.377971 12.643655 # ethylene_20::H6 hc -1568 5 3 0.05300 22.882177 8.732910 13.509301 # ethylene_20::H7 hc -1569 5 1 -0.10600 21.447064 7.488800 12.498631 # ethylene_21::C2 c2 -1570 5 1 -0.10600 21.481526 6.029534 11.944409 # ethylene_21::C3 c2 -1571 5 3 0.05300 20.810333 8.101083 11.863628 # ethylene_21::H4 hc -1572 5 3 0.05300 21.013852 7.465045 13.503616 # ethylene_21::H5 hc -1573 5 3 0.05300 21.178517 5.342730 12.725560 # ethylene_21::H6 hc -1574 5 3 0.05300 20.770746 5.965657 11.120156 # ethylene_21::H7 hc -1575 5 1 -0.10600 22.884615 5.626313 11.407268 # ethylene_22::C2 c2 -1576 5 1 -0.10600 23.466150 4.273449 11.962713 # ethylene_22::C3 c2 -1577 5 3 0.05300 23.578508 6.391126 11.729853 # ethylene_22::H4 hc -1578 5 3 0.05300 22.877526 5.619176 10.322322 # ethylene_22::H5 hc -1579 5 3 0.05300 23.211609 3.537653 11.163297 # ethylene_22::H6 hc -1580 5 3 0.05300 24.533740 4.299295 12.049327 # ethylene_22::H7 hc -1581 5 1 -0.10600 22.783676 3.686884 13.236260 # ethylene_23::C2 c2 -1582 5 1 -0.10600 23.168168 2.172395 13.249904 # ethylene_23::C3 c2 -1583 5 3 0.05300 21.705187 3.818817 13.210566 # ethylene_23::H4 hc -1584 5 3 0.05300 23.206215 4.180576 14.112316 # ethylene_23::H5 hc -1585 5 3 0.05300 22.350799 1.616864 12.867440 # ethylene_23::H6 hc -1586 5 3 0.05300 24.023489 2.019446 12.595251 # ethylene_23::H7 hc -1587 5 1 -0.10600 23.509831 1.599042 14.698833 # ethylene_24::C2 c2 -1588 5 1 -0.10600 22.674958 2.356965 15.790561 # ethylene_24::C3 c2 -1589 5 3 0.05300 24.581636 1.795244 14.892219 # ethylene_24::H4 hc -1590 5 3 0.05300 23.333560 0.532590 14.739823 # ethylene_24::H5 hc -1591 5 3 0.05300 22.347074 3.306188 15.397994 # ethylene_24::H6 hc -1592 5 3 0.05300 21.799206 1.743179 16.000585 # ethylene_24::H7 hc -1593 5 1 -0.10600 23.426720 2.580597 17.140981 # ethylene_25::C2 c2 -1594 5 1 -0.10600 22.414130 2.058371 18.268356 # ethylene_25::C3 c2 -1595 5 3 0.05300 23.638500 3.638098 17.282068 # ethylene_25::H4 hc -1596 5 3 0.05300 24.354119 2.000501 17.165556 # ethylene_25::H5 hc -1597 5 3 0.05300 22.803718 2.316153 19.244160 # ethylene_25::H6 hc -1598 5 3 0.05300 21.437008 2.513432 18.135652 # ethylene_25::H7 hc -1599 5 1 -0.10600 22.308577 0.535196 18.160605 # ethylene_26::C2 c2 -1600 5 1 -0.10600 20.900059 0.154108 17.604770 # ethylene_26::C3 c2 -1601 5 3 0.05300 22.429190 0.091918 19.154763 # ethylene_26::H4 hc -1602 5 3 0.05300 23.077272 0.152096 17.498924 # ethylene_26::H5 hc -1603 5 3 0.05300 20.482917 26.529550 18.146048 # ethylene_26::H6 hc -1604 5 3 0.05300 20.216978 1.009782 17.645905 # ethylene_26::H7 hc -1605 5 1 -0.10600 21.244992 27.013923 16.158409 # ethylene_27::C2 c2 -1606 5 1 -0.10600 20.997665 25.557436 15.777008 # ethylene_27::C3 c2 -1607 5 3 0.05300 22.277149 0.032412 15.969429 # ethylene_27::H4 hc -1608 5 3 0.05300 20.615075 0.396645 15.511815 # ethylene_27::H5 hc -1609 5 3 0.05300 20.853732 25.486917 14.707917 # ethylene_27::H6 hc -1610 5 3 0.05300 21.880728 25.013582 16.038817 # ethylene_27::H7 hc -1611 5 1 -0.10600 19.804024 24.934435 16.487032 # ethylene_28::C2 c2 -1612 5 1 -0.10600 18.891863 24.454066 15.307672 # ethylene_28::C3 c2 -1613 5 3 0.05300 19.293288 25.653353 17.115140 # ethylene_28::H4 hc -1614 5 3 0.05300 20.136280 24.069553 17.079396 # ethylene_28::H5 hc -1615 5 3 0.05300 18.485556 25.318795 14.802611 # ethylene_28::H6 hc -1616 5 3 0.05300 19.507074 23.888665 14.600046 # ethylene_28::H7 hc -1617 5 1 -0.10600 17.749953 23.561417 15.765439 # ethylene_29::C2 c2 -1618 5 1 -0.10600 16.385897 24.045161 15.106809 # ethylene_29::C3 c2 -1619 5 3 0.05300 17.665210 23.626320 16.848371 # ethylene_29::H4 hc -1620 5 3 0.05300 17.949357 22.529610 15.484739 # ethylene_29::H5 hc -1621 5 3 0.05300 16.576629 24.919288 14.480378 # ethylene_29::H6 hc -1622 5 3 0.05300 15.984362 23.241661 14.489165 # ethylene_29::H7 hc -1623 5 1 -0.10600 15.368420 24.403821 16.201137 # ethylene_30::C2 c2 -1624 5 1 -0.10600 16.149034 24.432981 17.519385 # ethylene_30::C3 c2 -1625 5 3 0.05300 14.564708 23.677304 16.228985 # ethylene_30::H4 hc -1626 5 3 0.05300 14.953836 25.403521 15.989967 # ethylene_30::H5 hc -1627 5 3 0.05300 17.146429 24.808381 17.384263 # ethylene_30::H6 hc -1628 5 3 0.05300 15.596525 25.151787 18.159562 # ethylene_30::H7 hc -1629 5 1 -0.10600 16.106134 23.081577 18.304236 # ethylene_31::C2 c2 -1630 5 1 -0.10600 14.990627 22.181608 17.777720 # ethylene_31::C3 c2 -1631 5 3 0.05300 16.029362 23.237640 19.365727 # ethylene_31::H4 hc -1632 5 3 0.05300 17.063379 22.574425 18.083611 # ethylene_31::H5 hc -1633 5 3 0.05300 14.731945 22.413375 16.754500 # ethylene_31::H6 hc -1634 5 3 0.05300 15.308561 21.128925 17.858097 # ethylene_31::H7 hc -1635 5 1 -0.10600 13.809087 22.443744 18.751289 # ethylene_32::C2 c2 -1636 5 1 -0.10600 13.092122 21.178630 19.332648 # ethylene_32::C3 c2 -1637 5 3 0.05300 13.075918 23.034132 18.218761 # ethylene_32::H4 hc -1638 5 3 0.05300 14.183731 23.042404 19.569660 # ethylene_32::H5 hc -1639 5 3 0.05300 12.037404 21.233880 19.068728 # ethylene_32::H6 hc -1640 5 3 0.05300 13.523208 20.291310 18.882085 # ethylene_32::H7 hc -1641 5 1 -0.10600 13.228377 21.068666 20.906739 # ethylene_33::C2 c2 -1642 5 1 -0.10600 14.330347 22.005452 21.398664 # ethylene_33::C3 c2 -1643 5 3 0.05300 13.421166 20.047189 21.201889 # ethylene_33::H4 hc -1644 5 3 0.05300 12.281537 21.402194 21.350153 # ethylene_33::H5 hc -1645 5 3 0.05300 15.079474 21.372240 21.892927 # ethylene_33::H6 hc -1646 5 3 0.05300 14.800725 22.510149 20.586999 # ethylene_33::H7 hc -1647 5 1 -0.10600 13.820767 23.005170 22.448511 # ethylene_34::C2 c2 -1648 5 1 -0.10600 13.196492 24.250123 21.784329 # ethylene_34::C3 c2 -1649 5 3 0.05300 14.682974 23.340810 23.039262 # ethylene_34::H4 hc -1650 5 3 0.05300 13.104109 22.529607 23.110954 # ethylene_34::H5 hc -1651 5 3 0.05300 13.117267 24.068651 20.722246 # ethylene_34::H6 hc -1652 5 3 0.05300 12.203700 24.430705 22.207304 # ethylene_34::H7 hc -1653 5 1 -0.10600 14.102671 25.441772 22.048051 # ethylene_35::C2 c2 -1654 5 1 -0.10600 13.493064 26.432437 23.093591 # ethylene_35::C3 c2 -1655 5 3 0.05300 14.210270 25.983638 21.095576 # ethylene_35::H4 hc -1656 5 3 0.05300 15.077960 25.102026 22.367822 # ethylene_35::H5 hc -1657 5 3 0.05300 12.451087 26.173647 23.277587 # ethylene_35::H6 hc -1658 5 3 0.05300 14.056226 26.350021 24.021052 # ethylene_35::H7 hc -1659 5 1 -0.10600 13.582085 0.647657 22.560904 # ethylene_36::C2 c2 -1660 5 1 -0.10600 14.583661 1.364144 23.490875 # ethylene_36::C3 c2 -1661 5 3 0.05300 12.606614 1.129334 22.618317 # ethylene_36::H4 hc -1662 5 3 0.05300 13.949807 0.656910 21.536459 # ethylene_36::H5 hc -1663 5 3 0.05300 14.759000 0.712124 24.353964 # ethylene_36::H6 hc -1664 5 3 0.05300 15.524694 1.478468 22.959255 # ethylene_36::H7 hc -1665 5 1 -0.10600 14.164405 2.755341 24.048565 # ethylene_37::C2 c2 -1666 5 1 -0.10600 15.283877 3.641648 23.505231 # ethylene_37::C3 c2 -1667 5 3 0.05300 14.146702 2.764216 25.138174 # ethylene_37::H4 hc -1668 5 3 0.05300 13.198466 3.060897 23.637423 # ethylene_37::H5 hc -1669 5 3 0.05300 15.564855 3.341738 22.499329 # ethylene_37::H6 hc -1670 5 3 0.05300 14.941341 4.688173 23.496203 # ethylene_37::H7 hc -1671 5 1 -0.10600 16.476176 3.521759 24.467882 # ethylene_38::C2 c2 -1672 5 1 -0.10600 17.288315 2.289918 23.944508 # ethylene_38::C3 c2 -1673 5 3 0.05300 16.148427 3.376995 25.489348 # ethylene_38::H4 hc -1674 5 3 0.05300 17.103826 4.418457 24.390274 # ethylene_38::H5 hc -1675 5 3 0.05300 16.620325 1.419809 23.982111 # ethylene_38::H6 hc -1676 5 3 0.05300 17.596497 2.447161 22.915272 # ethylene_38::H7 hc -1677 5 1 -0.10600 18.504939 1.963164 24.817407 # ethylene_39::C2 c2 -1678 5 1 -0.10600 18.555563 2.851286 26.058547 # ethylene_39::C3 c2 -1679 5 3 0.05300 19.408178 2.122046 24.230018 # ethylene_39::H4 hc -1680 5 3 0.05300 18.457785 0.912858 25.127041 # ethylene_39::H5 hc -1681 5 3 0.05300 17.674721 3.480754 26.101663 # ethylene_39::H6 hc -1682 5 3 0.05300 18.602649 2.222036 26.948672 # ethylene_39::H7 hc -1683 5 1 -0.10600 19.806528 3.703845 25.986121 # ethylene_40::C2 c2 -1684 5 1 -0.10600 19.422534 5.271452 26.069599 # ethylene_40::C3 c2 -1685 5 3 0.05300 20.303829 3.518945 25.031561 # ethylene_40::H4 hc -1686 5 3 0.05300 20.483679 3.420163 26.802454 # ethylene_40::H5 hc -1687 5 3 0.05300 19.654218 5.767132 25.135284 # ethylene_40::H6 hc -1688 5 3 0.05300 18.301768 5.238354 26.210568 # ethylene_40::H7 hc -1689 5 1 -0.10600 20.250610 6.087021 0.204745 # ethylene_41::C2 c2 -1690 5 1 -0.10600 19.787676 7.178370 0.589885 # ethylene_41::C3 c2 -1691 5 3 0.05300 21.278943 6.110572 27.183698 # ethylene_41::H4 hc -1692 5 3 0.05300 20.025148 5.472663 1.228849 # ethylene_41::H5 hc -1693 5 3 0.05300 18.995865 6.801567 1.330076 # ethylene_41::H6 hc -1694 5 3 0.05300 20.536847 7.759545 1.158231 # ethylene_41::H7 hc -1695 5 1 -0.10600 19.270244 7.985123 26.490338 # ethylene_42::C2 c2 -1696 5 1 -0.10600 20.561186 7.965045 25.580246 # ethylene_42::C3 c2 -1697 5 3 0.05300 19.027691 9.035696 26.741141 # ethylene_42::H4 hc -1698 5 3 0.05300 18.459759 7.554978 26.050759 # ethylene_42::H5 hc -1699 5 3 0.05300 20.663637 8.977592 25.190399 # ethylene_42::H6 hc -1700 5 3 0.05300 21.437053 7.769650 26.165084 # ethylene_42::H7 hc -1701 5 1 -0.10600 20.587462 7.028264 24.341020 # ethylene_43::C2 c2 -1702 5 1 -0.10600 19.270800 6.713202 23.568188 # ethylene_43::C3 c2 -1703 5 3 0.05300 20.968529 6.060833 24.705510 # ethylene_43::H4 hc -1704 5 3 0.05300 21.313976 7.414094 23.644723 # ethylene_43::H5 hc -1705 5 3 0.05300 19.434103 7.065406 22.555239 # ethylene_43::H6 hc -1706 5 3 0.05300 19.129029 5.636154 23.527425 # ethylene_43::H7 hc -1707 5 1 -0.10600 17.974246 7.381100 24.043771 # ethylene_44::C2 c2 -1708 5 1 -0.10600 18.150511 8.900921 23.791679 # ethylene_44::C3 c2 -1709 5 3 0.05300 17.803751 7.174550 25.071106 # ethylene_44::H4 hc -1710 5 3 0.05300 17.135990 6.995666 23.464400 # ethylene_44::H5 hc -1711 5 3 0.05300 17.449124 9.423988 24.461431 # ethylene_44::H6 hc -1712 5 3 0.05300 19.152949 9.222295 23.994998 # ethylene_44::H7 hc -1713 5 1 -0.10600 17.720588 9.211368 22.342243 # ethylene_45::C2 c2 -1714 5 1 -0.10600 16.788439 10.413757 22.285704 # ethylene_45::C3 c2 -1715 5 3 0.05300 17.233592 8.335950 21.901159 # ethylene_45::H4 hc -1716 5 3 0.05300 18.611349 9.441427 21.772769 # ethylene_45::H5 hc -1717 5 3 0.05300 17.118397 11.178706 22.965398 # ethylene_45::H6 hc -1718 5 3 0.05300 16.780998 10.805440 21.257615 # ethylene_45::H7 hc -1719 5 1 -0.10600 15.433272 9.924597 22.631064 # ethylene_46::C2 c2 -1720 5 1 -0.10600 14.845151 10.713566 23.851560 # ethylene_46::C3 c2 -1721 5 3 0.05300 15.463957 8.858687 22.843570 # ethylene_46::H4 hc -1722 5 3 0.05300 14.778821 10.100954 21.776327 # ethylene_46::H5 hc -1723 5 3 0.05300 13.786052 10.825186 23.771579 # ethylene_46::H6 hc -1724 5 3 0.05300 15.064417 10.081911 24.736877 # ethylene_46::H7 hc -1725 5 1 -0.10600 15.550788 12.102929 24.146427 # ethylene_47::C2 c2 -1726 5 1 -0.10600 15.299694 12.426341 25.632915 # ethylene_47::C3 c2 -1727 5 3 0.05300 15.119147 12.873697 23.514071 # ethylene_47::H4 hc -1728 5 3 0.05300 16.626527 12.036175 23.968755 # ethylene_47::H5 hc -1729 5 3 0.05300 14.781239 13.389421 25.693382 # ethylene_47::H6 hc -1730 5 3 0.05300 14.660163 11.656167 26.063324 # ethylene_47::H7 hc -1731 5 1 -0.10600 16.586013 12.514267 26.423324 # ethylene_48::C2 c2 -1732 5 1 -0.10600 16.554777 11.274418 0.046417 # ethylene_48::C3 c2 -1733 5 3 0.05300 16.538431 13.409615 27.058914 # ethylene_48::H4 hc -1734 5 3 0.05300 17.449878 12.539623 25.774079 # ethylene_48::H5 hc -1735 5 3 0.05300 15.607256 10.757572 27.104728 # ethylene_48::H6 hc -1736 5 3 0.05300 17.362318 10.624954 26.949512 # ethylene_48::H7 hc -1737 5 1 -0.10600 16.713348 11.507124 1.561368 # ethylene_49::C2 c2 -1738 5 1 -0.10600 17.383414 12.816465 2.028152 # ethylene_49::C3 c2 -1739 5 3 0.05300 17.315033 10.743058 1.918560 # ethylene_49::H4 hc -1740 5 3 0.05300 15.728063 11.426214 2.029268 # ethylene_49::H5 hc -1741 5 3 0.05300 16.614486 13.438354 2.477154 # ethylene_49::H6 hc -1742 5 3 0.05300 18.116312 12.588772 2.795548 # ethylene_49::H7 hc -1743 5 1 -0.10600 18.076937 13.627056 0.932163 # ethylene_50::C2 c2 -1744 5 1 -0.10600 17.593281 15.046245 1.060851 # ethylene_50::C3 c2 -1745 5 3 0.05300 17.827563 13.231931 27.190865 # ethylene_50::H4 hc -1746 5 3 0.05300 19.151641 13.586153 1.071911 # ethylene_50::H5 hc -1747 5 3 0.05300 16.508229 15.054129 1.158635 # ethylene_50::H6 hc -1748 5 3 0.05300 18.030918 15.470538 1.969243 # ethylene_50::H7 hc -1749 5 1 -0.10600 18.010364 15.916402 27.100023 # ethylene_51::C2 c2 -1750 5 1 -0.10600 18.813518 17.068085 0.500175 # ethylene_51::C3 c2 -1751 5 3 0.05300 17.122479 16.308080 26.597111 # ethylene_51::H4 hc -1752 5 3 0.05300 18.620160 15.355695 26.408939 # ethylene_51::H5 hc -1753 5 3 0.05300 18.247516 17.988999 0.340871 # ethylene_51::H6 hc -1754 5 3 0.05300 18.857496 16.885333 1.576776 # ethylene_51::H7 hc -1755 5 1 -0.10600 20.312204 17.319559 27.194619 # ethylene_52::C2 c2 -1756 5 1 -0.10600 20.850153 16.428359 25.963752 # ethylene_52::C3 c2 -1757 5 3 0.05300 20.973208 17.095784 0.801764 # ethylene_52::H4 hc -1758 5 3 0.05300 20.426375 18.364527 26.967251 # ethylene_52::H5 hc -1759 5 3 0.05300 20.401454 16.832151 25.042980 # ethylene_52::H6 hc -1760 5 3 0.05300 21.922793 16.508812 25.894259 # ethylene_52::H7 hc -1761 5 1 -0.10600 20.441520 14.972561 26.071157 # ethylene_53::C2 c2 -1762 5 1 -0.10600 19.663119 14.546386 24.826916 # ethylene_53::C3 c2 -1763 5 3 0.05300 19.864135 14.805471 26.964492 # ethylene_53::H4 hc -1764 5 3 0.05300 21.383308 14.393828 26.109205 # ethylene_53::H5 hc -1765 5 3 0.05300 18.634520 14.842868 24.893962 # ethylene_53::H6 hc -1766 5 3 0.05300 20.127289 15.093706 23.981979 # ethylene_53::H7 hc -1767 5 1 -0.10600 19.807129 13.006561 24.442770 # ethylene_54::C2 c2 -1768 5 1 -0.10600 20.827874 12.136719 25.295647 # ethylene_54::C3 c2 -1769 5 3 0.05300 19.978974 12.881443 23.386074 # ethylene_54::H4 hc -1770 5 3 0.05300 18.817680 12.581173 24.673887 # ethylene_54::H5 hc -1771 5 3 0.05300 20.412597 11.139286 25.446240 # ethylene_54::H6 hc -1772 5 3 0.05300 21.752537 12.049265 24.726849 # ethylene_54::H7 hc -1773 5 1 -0.10600 21.140992 12.761446 26.653314 # ethylene_55::C2 c2 -1774 5 1 -0.10600 20.734533 11.706160 0.479206 # ethylene_55::C3 c2 -1775 5 3 0.05300 20.588662 13.647081 26.802449 # ethylene_55::H4 hc -1776 5 3 0.05300 22.219188 12.957378 26.720835 # ethylene_55::H5 hc -1777 5 3 0.05300 19.765323 11.983374 0.888527 # ethylene_55::H6 hc -1778 5 3 0.05300 20.651995 10.735011 27.226148 # ethylene_55::H7 hc -1779 5 1 -0.10600 21.763358 11.609788 1.634550 # ethylene_56::C2 c2 -1780 5 1 -0.10600 21.127927 10.745622 2.773460 # ethylene_56::C3 c2 -1781 5 3 0.05300 21.979779 12.607253 2.011439 # ethylene_56::H4 hc -1782 5 3 0.05300 22.676312 11.141532 1.278234 # ethylene_56::H5 hc -1783 5 3 0.05300 21.851204 10.023099 3.149257 # ethylene_56::H6 hc -1784 5 3 0.05300 20.790447 11.393299 3.582893 # ethylene_56::H7 hc -1785 5 1 -0.10600 19.919214 10.033963 2.154179 # ethylene_57::C2 c2 -1786 5 1 -0.10600 18.567195 10.380671 2.830237 # ethylene_57::C3 c2 -1787 5 3 0.05300 20.096010 8.954124 2.283478 # ethylene_57::H4 hc -1788 5 3 0.05300 19.863408 10.241004 1.101654 # ethylene_57::H5 hc -1789 5 3 0.05300 18.668386 10.325530 3.919908 # ethylene_57::H6 hc -1790 5 3 0.05300 18.248231 11.334531 2.539146 # ethylene_57::H7 hc -1791 5 1 -0.10600 17.613825 9.294784 2.361831 # ethylene_58::C2 c2 -1792 5 1 -0.10600 17.132243 8.508393 3.503851 # ethylene_58::C3 c2 -1793 5 3 0.05300 18.091869 8.712877 1.631030 # ethylene_58::H4 hc -1794 5 3 0.05300 16.713116 9.713699 1.895032 # ethylene_58::H5 hc -1795 5 3 0.05300 17.250591 9.069011 4.421274 # ethylene_58::H6 hc -1796 5 3 0.05300 16.108609 8.300261 3.355037 # ethylene_58::H7 hc -1797 5 1 -0.10600 17.932461 7.211817 3.586916 # ethylene_59::C2 c2 -1798 5 1 -0.10600 17.478075 6.028960 2.412456 # ethylene_59::C3 c2 -1799 5 3 0.05300 17.809575 6.824999 4.565700 # ethylene_59::H4 hc -1800 5 3 0.05300 19.006897 7.464477 3.490550 # ethylene_59::H5 hc -1801 5 3 0.05300 17.468580 6.398272 1.397665 # ethylene_59::H6 hc -1802 5 3 0.05300 18.142678 5.144089 2.440924 # ethylene_59::H7 hc -1803 5 1 -0.10600 16.085557 5.426452 2.892575 # ethylene_60::C2 c2 -1804 5 2 -0.15900 15.053255 6.439644 3.997562 # ethylene_60::C3 c3 -1805 5 3 0.05300 16.164491 4.450860 3.319499 # ethylene_60::H4 hc -1806 5 3 0.05300 15.652469 5.311946 2.063644 # ethylene_60::H5 hc -1807 5 3 0.05300 14.956441 6.080837 5.096922 # ethylene_60::H6 hc -1808 5 3 0.05300 15.427094 7.445485 4.048173 # ethylene_60::H7 hc -1809 5 3 0.05300 8.673935 12.927306 26.557625 # H_head hc -1810 5 3 0.05300 14.061410 6.472742 3.591917 # H_tail hc -1811 6 2 -0.15900 12.076380 8.354217 10.548482 # ethylene_1::C2 c3 -1812 6 1 -0.10600 13.411690 8.502467 9.814705 # ethylene_1::C3 c2 -1813 6 3 0.05300 11.530378 9.279601 10.446415 # ethylene_1::H4 hc -1814 6 3 0.05300 11.490008 7.528847 10.151478 # ethylene_1::H5 hc -1815 6 3 0.05300 14.157991 8.899998 10.504479 # ethylene_1::H6 hc -1816 6 3 0.05300 13.715685 7.503111 9.470015 # ethylene_1::H7 hc -1817 6 1 -0.10600 13.311555 9.465891 8.569799 # ethylene_2::C2 c2 -1818 6 1 -0.10600 11.926957 9.416522 8.174823 # ethylene_2::C3 c2 -1819 6 3 0.05300 13.938549 9.180235 7.800762 # ethylene_2::H4 hc -1820 6 3 0.05300 13.554004 10.482562 8.865781 # ethylene_2::H5 hc -1821 6 3 0.05300 11.543861 8.623530 8.913038 # ethylene_2::H6 hc -1822 6 3 0.05300 11.479346 10.393878 8.355516 # ethylene_2::H7 hc -1823 6 1 -0.10600 11.692282 8.893511 6.548980 # ethylene_3::C2 c2 -1824 6 1 -0.10600 11.138786 10.155755 5.584946 # ethylene_3::C3 c2 -1825 6 3 0.05300 10.898327 8.113048 6.550887 # ethylene_3::H4 hc -1826 6 3 0.05300 12.589934 8.472123 6.140798 # ethylene_3::H5 hc -1827 6 3 0.05300 10.458176 9.769013 4.829270 # ethylene_3::H6 hc -1828 6 3 0.05300 10.629017 10.944800 6.154845 # ethylene_3::H7 hc -1829 6 1 -0.10600 12.373761 10.747143 4.933219 # ethylene_4::C2 c2 -1830 6 1 -0.10600 12.299948 10.971422 3.428862 # ethylene_4::C3 c2 -1831 6 3 0.05300 13.178890 10.039732 5.112675 # ethylene_4::H4 hc -1832 6 3 0.05300 12.619465 11.654449 5.421775 # ethylene_4::H5 hc -1833 6 3 0.05300 12.294655 12.044538 3.286357 # ethylene_4::H6 hc -1834 6 3 0.05300 13.166537 10.608204 2.947252 # ethylene_4::H7 hc -1835 6 1 -0.10600 11.015034 10.411189 2.785795 # ethylene_5::C2 c2 -1836 6 1 -0.10600 11.399018 9.200537 1.969339 # ethylene_5::C3 c2 -1837 6 3 0.05300 10.584283 11.154548 2.111085 # ethylene_5::H4 hc -1838 6 3 0.05300 10.291655 10.143151 3.538672 # ethylene_5::H5 hc -1839 6 3 0.05300 10.767802 8.360452 2.256358 # ethylene_5::H6 hc -1840 6 3 0.05300 11.267685 9.411329 0.912706 # ethylene_5::H7 hc -1841 6 1 -0.10600 12.867402 8.843461 2.248756 # ethylene_6::C2 c2 -1842 6 1 -0.10600 12.913489 7.436035 2.652292 # ethylene_6::C3 c2 -1843 6 3 0.05300 13.267503 9.413699 3.043513 # ethylene_6::H4 hc -1844 6 3 0.05300 13.464523 8.985334 1.343531 # ethylene_6::H5 hc -1845 6 3 0.05300 12.503554 6.812690 1.879128 # ethylene_6::H6 hc -1846 6 3 0.05300 13.945813 7.242757 2.739140 # ethylene_6::H7 hc -1847 6 1 -0.10600 12.119415 7.163617 4.061598 # ethylene_7::C2 c2 -1848 6 1 -0.10600 12.909091 6.222333 5.038670 # ethylene_7::C3 c2 -1849 6 3 0.05300 11.153975 6.729100 3.853487 # ethylene_7::H4 hc -1850 6 3 0.05300 11.972415 8.127287 4.566346 # ethylene_7::H5 hc -1851 6 3 0.05300 13.816791 6.036047 4.700835 # ethylene_7::H6 hc -1852 6 3 0.05300 12.974833 6.691449 6.033079 # ethylene_7::H7 hc -1853 6 1 -0.10600 12.134913 4.872965 5.155014 # ethylene_8::C2 c2 -1854 6 1 -0.10600 12.274215 4.125832 3.759779 # ethylene_8::C3 c2 -1855 6 3 0.05300 11.098898 5.042124 5.399963 # ethylene_8::H4 hc -1856 6 3 0.05300 12.610951 4.286199 5.928783 # ethylene_8::H5 hc -1857 6 3 0.05300 11.278033 4.057033 3.344022 # ethylene_8::H6 hc -1858 6 3 0.05300 12.810333 4.713085 3.100061 # ethylene_8::H7 hc -1859 6 1 -0.10600 12.861633 2.606825 3.830672 # ethylene_9::C2 c2 -1860 6 1 -0.10600 14.397304 2.506573 3.430933 # ethylene_9::C3 c2 -1861 6 3 0.05300 12.287341 2.007428 3.098189 # ethylene_9::H4 hc -1862 6 3 0.05300 12.717822 2.218342 4.833954 # ethylene_9::H5 hc -1863 6 3 0.05300 14.879713 3.459853 3.514799 # ethylene_9::H6 hc -1864 6 3 0.05300 14.868925 1.804842 4.135306 # ethylene_9::H7 hc -1865 6 1 -0.10600 14.561061 1.908559 1.999827 # ethylene_10::C2 c2 -1866 6 1 -0.10600 14.745032 3.118392 1.219792 # ethylene_10::C3 c2 -1867 6 3 0.05300 13.713155 1.335269 1.673858 # ethylene_10::H4 hc -1868 6 3 0.05300 15.487589 1.315070 1.937061 # ethylene_10::H5 hc -1869 6 3 0.05300 15.152128 2.899248 0.233601 # ethylene_10::H6 hc -1870 6 3 0.05300 13.779462 3.627485 1.120000 # ethylene_10::H7 hc -1871 6 1 -0.10600 15.697555 3.986793 2.004594 # ethylene_11::C2 c2 -1872 6 1 -0.10600 14.855921 5.009518 3.055059 # ethylene_11::C3 c2 -1873 6 3 0.05300 16.294451 4.585483 1.264855 # ethylene_11::H4 hc -1874 6 3 0.05300 16.370064 3.356579 2.548360 # ethylene_11::H5 hc -1875 6 3 0.05300 14.761482 6.032181 2.636622 # ethylene_11::H6 hc -1876 6 3 0.05300 13.969598 4.639416 3.171004 # ethylene_11::H7 hc -1877 6 1 -0.10600 15.567958 5.041475 4.534354 # ethylene_12::C2 c2 -1878 6 1 -0.10600 16.686780 4.011246 4.682909 # ethylene_12::C3 c2 -1879 6 3 0.05300 14.794851 4.835855 5.267245 # ethylene_12::H4 hc -1880 6 3 0.05300 16.043615 6.075103 4.736516 # ethylene_12::H5 hc -1881 6 3 0.05300 16.730531 3.367871 3.824792 # ethylene_12::H6 hc -1882 6 3 0.05300 17.645949 4.526640 4.808988 # ethylene_12::H7 hc -1883 6 1 -0.10600 16.447885 3.163970 5.892351 # ethylene_13::C2 c2 -1884 6 1 -0.10600 15.362618 3.717661 6.812134 # ethylene_13::C3 c2 -1885 6 3 0.05300 17.371752 3.071798 6.446880 # ethylene_13::H4 hc -1886 6 3 0.05300 16.128911 2.187684 5.561515 # ethylene_13::H5 hc -1887 6 3 0.05300 15.747422 3.769916 7.827309 # ethylene_13::H6 hc -1888 6 3 0.05300 15.047537 4.703030 6.504835 # ethylene_13::H7 hc -1889 6 1 -0.10600 14.216659 2.752875 6.763272 # ethylene_14::C2 c2 -1890 6 1 -0.10600 14.106727 2.049621 8.087288 # ethylene_14::C3 c2 -1891 6 3 0.05300 14.385965 2.027324 5.968774 # ethylene_14::H4 hc -1892 6 3 0.05300 13.302719 3.288957 6.571550 # ethylene_14::H5 hc -1893 6 3 0.05300 14.218948 0.976588 7.924348 # ethylene_14::H6 hc -1894 6 3 0.05300 14.899866 2.396629 8.747486 # ethylene_14::H7 hc -1895 6 1 -0.10600 12.747741 2.321096 8.720286 # ethylene_15::C2 c2 -1896 6 1 -0.10600 11.913860 3.324437 7.871968 # ethylene_15::C3 c2 -1897 6 3 0.05300 12.910445 2.748030 9.714096 # ethylene_15::H4 hc -1898 6 3 0.05300 12.209036 1.403334 8.820165 # ethylene_15::H5 hc -1899 6 3 0.05300 11.022032 3.589099 8.457456 # ethylene_15::H6 hc -1900 6 3 0.05300 12.488989 4.226034 7.687768 # ethylene_15::H7 hc -1901 6 1 -0.10600 11.420524 2.680951 6.511041 # ethylene_16::C2 c2 -1902 6 1 -0.10600 11.986218 1.236492 6.333688 # ethylene_16::C3 c2 -1903 6 3 0.05300 11.764441 3.295842 5.686553 # ethylene_16::H4 hc -1904 6 3 0.05300 10.352840 2.656777 6.497268 # ethylene_16::H5 hc -1905 6 3 0.05300 13.076483 1.285871 6.475016 # ethylene_16::H6 hc -1906 6 3 0.05300 11.564236 0.594436 7.067555 # ethylene_16::H7 hc -1907 6 1 -0.10600 11.717496 0.680034 4.863420 # ethylene_17::C2 c2 -1908 6 1 -0.10600 10.204297 0.582694 4.539875 # ethylene_17::C3 c2 -1909 6 3 0.05300 12.146015 26.922667 4.784404 # ethylene_17::H4 hc -1910 6 3 0.05300 12.171458 1.288649 4.143476 # ethylene_17::H5 hc -1911 6 3 0.05300 9.949087 1.341971 3.797170 # ethylene_17::H6 hc -1912 6 3 0.05300 9.997243 26.834165 4.122888 # ethylene_17::H7 hc -1913 6 1 -0.10600 9.322700 0.786673 5.774767 # ethylene_18::C2 c2 -1914 6 1 -0.10600 9.834929 0.013335 6.969479 # ethylene_18::C3 c2 -1915 6 3 0.05300 8.299466 0.487378 5.553527 # ethylene_18::H4 hc -1916 6 3 0.05300 9.361200 1.842707 6.040083 # ethylene_18::H5 hc -1917 6 3 0.05300 10.757508 26.738304 6.711483 # ethylene_18::H6 hc -1918 6 3 0.05300 10.010448 0.703834 7.795961 # ethylene_18::H7 hc -1919 6 1 -0.10600 8.749857 26.193859 7.408149 # ethylene_19::C2 c2 -1920 6 1 -0.10600 9.330383 25.398480 8.557759 # ethylene_19::C3 c2 -1921 6 3 0.05300 8.552790 25.520535 6.565697 # ethylene_19::H4 hc -1922 6 3 0.05300 7.841787 26.669473 7.709391 # ethylene_19::H5 hc -1923 6 3 0.05300 9.203071 24.340594 8.352140 # ethylene_19::H6 hc -1924 6 3 0.05300 10.368907 25.602960 8.632866 # ethylene_19::H7 hc -1925 6 1 -0.10600 8.602827 25.729022 9.924665 # ethylene_20::C2 c2 -1926 6 1 -0.10600 8.149087 24.444228 10.563716 # ethylene_20::C3 c2 -1927 6 3 0.05300 7.712204 26.325344 9.692133 # ethylene_20::H4 hc -1928 6 3 0.05300 9.231376 26.279858 10.596469 # ethylene_20::H5 hc -1929 6 3 0.05300 8.109810 23.653695 9.810717 # ethylene_20::H6 hc -1930 6 3 0.05300 8.877087 24.177904 11.329565 # ethylene_20::H7 hc -1931 6 1 -0.10600 6.758518 24.604060 11.204979 # ethylene_21::C2 c2 -1932 6 1 -0.10600 6.418773 26.088714 11.486240 # ethylene_21::C3 c2 -1933 6 3 0.05300 6.784771 24.096929 12.156118 # ethylene_21::H4 hc -1934 6 3 0.05300 6.032182 24.166268 10.618773 # ethylene_21::H5 hc -1935 6 3 0.05300 5.600646 26.094878 12.201218 # ethylene_21::H6 hc -1936 6 3 0.05300 7.280382 26.562495 11.954172 # ethylene_21::H7 hc -1937 6 1 -0.10600 5.968603 26.942364 10.269308 # ethylene_22::C2 c2 -1938 6 1 -0.10600 6.999649 0.870285 10.271410 # ethylene_22::C3 c2 -1939 6 3 0.05300 4.961512 0.089852 10.416721 # ethylene_22::H4 hc -1940 6 3 0.05300 6.036519 26.363604 9.351349 # ethylene_22::H5 hc -1941 6 3 0.05300 6.502714 1.783983 10.582569 # ethylene_22::H6 hc -1942 6 3 0.05300 7.765950 0.629065 11.014153 # ethylene_22::H7 hc -1943 6 1 -0.10600 7.733135 1.123786 8.931424 # ethylene_23::C2 c2 -1944 6 1 -0.10600 7.790830 2.708431 8.692523 # ethylene_23::C3 c2 -1945 6 3 0.05300 7.188061 0.642399 8.149893 # ethylene_23::H4 hc -1946 6 3 0.05300 8.733734 0.716737 8.967879 # ethylene_23::H5 hc -1947 6 3 0.05300 6.912590 3.136682 9.189030 # ethylene_23::H6 hc -1948 6 3 0.05300 8.675260 3.097208 9.186264 # ethylene_23::H7 hc -1949 6 1 -0.10600 7.762859 3.236574 7.183243 # ethylene_24::C2 c2 -1950 6 1 -0.10600 7.342662 2.212512 6.116455 # ethylene_24::C3 c2 -1951 6 3 0.05300 8.790206 3.546972 6.944370 # ethylene_24::H4 hc -1952 6 3 0.05300 7.124438 4.108922 7.118059 # ethylene_24::H5 hc -1953 6 3 0.05300 6.701261 2.705946 5.405544 # ethylene_24::H6 hc -1954 6 3 0.05300 8.205398 1.861860 5.626415 # ethylene_24::H7 hc -1955 6 1 -0.10600 6.595826 1.074320 6.740496 # ethylene_25::C2 c2 -1956 6 1 -0.10600 5.311333 0.732724 5.925691 # ethylene_25::C3 c2 -1957 6 3 0.05300 6.270078 1.397142 7.735334 # ethylene_25::H4 hc -1958 6 3 0.05300 7.226303 0.212565 6.807219 # ethylene_25::H5 hc -1959 6 3 0.05300 5.257163 26.886524 5.812632 # ethylene_25::H6 hc -1960 6 3 0.05300 4.438976 1.073521 6.479222 # ethylene_25::H7 hc -1961 6 1 -0.10600 5.295074 1.379194 4.497775 # ethylene_26::C2 c2 -1962 6 1 -0.10600 6.697264 1.851352 4.058752 # ethylene_26::C3 c2 -1963 6 3 0.05300 4.630663 2.245046 4.517325 # ethylene_26::H4 hc -1964 6 3 0.05300 4.917519 0.661917 3.785254 # ethylene_26::H5 hc -1965 6 3 0.05300 7.412655 1.543509 4.742373 # ethylene_26::H6 hc -1966 6 3 0.05300 6.931058 1.421131 3.084897 # ethylene_26::H7 hc -1967 6 1 -0.10600 6.653673 3.336091 3.931164 # ethylene_27::C2 c2 -1968 6 1 -0.10600 7.057232 3.780119 2.514630 # ethylene_27::C3 c2 -1969 6 3 0.05300 7.337096 3.709211 4.624744 # ethylene_27::H4 hc -1970 6 3 0.05300 5.661697 3.705446 4.167654 # ethylene_27::H5 hc -1971 6 3 0.05300 7.646361 2.991978 2.041852 # ethylene_27::H6 hc -1972 6 3 0.05300 6.185482 3.941792 1.964958 # ethylene_27::H7 hc -1973 6 1 -0.10600 7.896373 5.086953 2.554845 # ethylene_28::C2 c2 -1974 6 1 -0.10600 8.056749 5.520575 4.009082 # ethylene_28::C3 c2 -1975 6 3 0.05300 7.363744 5.860670 2.017983 # ethylene_28::H4 hc -1976 6 3 0.05300 8.870571 4.924500 2.089271 # ethylene_28::H5 hc -1977 6 3 0.05300 7.861262 4.776884 4.677720 # ethylene_28::H6 hc -1978 6 3 0.05300 9.100150 5.843385 4.135271 # ethylene_28::H7 hc -1979 6 1 -0.10600 7.167267 6.734402 4.247482 # ethylene_29::C2 c2 -1980 6 1 -0.10600 7.652752 7.456074 5.471155 # ethylene_29::C3 c2 -1981 6 3 0.05300 6.141227 6.392975 4.402353 # ethylene_29::H4 hc -1982 6 3 0.05300 7.205214 7.400418 3.389710 # ethylene_29::H5 hc -1983 6 3 0.05300 8.252321 8.305005 5.148556 # ethylene_29::H6 hc -1984 6 3 0.05300 6.786701 7.791041 6.060427 # ethylene_29::H7 hc -1985 6 1 -0.10600 8.506817 6.445717 6.315629 # ethylene_30::C2 c2 -1986 6 1 -0.10600 8.002200 6.417944 7.806584 # ethylene_30::C3 c2 -1987 6 3 0.05300 9.549728 6.732650 6.289429 # ethylene_30::H4 hc -1988 6 3 0.05300 8.396505 5.445567 5.902083 # ethylene_30::H5 hc -1989 6 3 0.05300 7.115083 5.789321 7.886388 # ethylene_30::H6 hc -1990 6 3 0.05300 8.790960 6.000513 8.441985 # ethylene_30::H7 hc -1991 6 1 -0.10600 7.657111 7.839082 8.315997 # ethylene_31::C2 c2 -1992 6 1 -0.10600 8.121897 8.901398 7.285129 # ethylene_31::C3 c2 -1993 6 3 0.05300 8.100812 8.006779 9.289265 # ethylene_31::H4 hc -1994 6 3 0.05300 6.559836 7.888243 8.386313 # ethylene_31::H5 hc -1995 6 3 0.05300 9.125926 9.251198 7.529947 # ethylene_31::H6 hc -1996 6 3 0.05300 8.182724 8.439519 6.380346 # ethylene_31::H7 hc -1997 6 1 -0.10600 7.141643 10.143689 7.142775 # ethylene_32::C2 c2 -1998 6 1 -0.10600 6.031059 10.283502 8.294767 # ethylene_32::C3 c2 -1999 6 3 0.05300 6.651513 10.095217 6.174908 # ethylene_32::H4 hc -2000 6 3 0.05300 7.756654 11.052231 7.169449 # ethylene_32::H5 hc -2001 6 3 0.05300 6.049577 11.298748 8.690995 # ethylene_32::H6 hc -2002 6 3 0.05300 5.053492 10.102893 7.841155 # ethylene_32::H7 hc -2003 6 1 -0.10600 6.231574 9.263653 9.464530 # ethylene_33::C2 c2 -2004 6 1 -0.10600 4.925464 8.488507 9.739303 # ethylene_33::C3 c2 -2005 6 3 0.05300 6.478564 9.831287 10.360322 # ethylene_33::H4 hc -2006 6 3 0.05300 6.991213 8.641102 9.263706 # ethylene_33::H5 hc -2007 6 3 0.05300 4.089799 8.998911 9.243146 # ethylene_33::H6 hc -2008 6 3 0.05300 5.002028 7.469796 9.365711 # ethylene_33::H7 hc -2009 6 1 -0.10600 4.669289 8.480403 11.283169 # ethylene_34::C2 c2 -2010 6 1 -0.10600 6.035663 8.357139 12.148794 # ethylene_34::C3 c2 -2011 6 3 0.05300 4.020073 7.632663 11.525530 # ethylene_34::H4 hc -2012 6 3 0.05300 4.157850 9.400887 11.561580 # ethylene_34::H5 hc -2013 6 3 0.05300 5.863928 7.669113 12.982546 # ethylene_34::H6 hc -2014 6 3 0.05300 6.815402 7.961116 11.528683 # ethylene_34::H7 hc -2015 6 1 -0.10600 6.432166 9.759980 12.709593 # ethylene_35::C2 c2 -2016 6 1 -0.10600 6.072338 9.913597 14.153571 # ethylene_35::C3 c2 -2017 6 3 0.05300 5.978839 10.542061 12.115837 # ethylene_35::H4 hc -2018 6 3 0.05300 7.516492 9.862788 12.669094 # ethylene_35::H5 hc -2019 6 3 0.05300 6.301745 9.006493 14.717395 # ethylene_35::H6 hc -2020 6 3 0.05300 6.583172 10.781166 14.579374 # ethylene_35::H7 hc -2021 6 1 -0.10600 4.589890 10.149347 14.050520 # ethylene_36::C2 c2 -2022 6 1 -0.10600 4.122003 11.571289 14.366908 # ethylene_36::C3 c2 -2023 6 3 0.05300 4.100577 9.467429 14.745275 # ethylene_36::H4 hc -2024 6 3 0.05300 4.274313 9.897322 13.044514 # ethylene_36::H5 hc -2025 6 3 0.05300 4.951151 12.130443 14.819199 # ethylene_36::H6 hc -2026 6 3 0.05300 3.799618 12.068502 13.457795 # ethylene_36::H7 hc -2027 6 1 -0.10600 2.966812 11.470905 15.366735 # ethylene_37::C2 c2 -2028 6 1 -0.10600 1.610817 11.595408 14.549283 # ethylene_37::C3 c2 -2029 6 3 0.05300 3.040941 12.283190 16.091950 # ethylene_37::H4 hc -2030 6 3 0.05300 3.005041 10.512311 15.880261 # ethylene_37::H5 hc -2031 6 3 0.05300 1.874436 11.729965 13.512320 # ethylene_37::H6 hc -2032 6 3 0.05300 1.058974 10.668379 14.648056 # ethylene_37::H7 hc -2033 6 1 -0.10600 0.690571 12.768559 14.984527 # ethylene_38::C2 c2 -2034 6 1 -0.10600 0.282199 13.654533 13.761245 # ethylene_38::C3 c2 -2035 6 3 0.05300 1.247781 13.403272 15.681971 # ethylene_38::H4 hc -2036 6 3 0.05300 27.040834 12.387185 15.477836 # ethylene_38::H5 hc -2037 6 3 0.05300 26.428209 13.575700 13.634457 # ethylene_38::H6 hc -2038 6 3 0.05300 0.530315 14.676661 13.944908 # ethylene_38::H7 hc -2039 6 1 -0.10600 0.946239 13.161157 12.454813 # ethylene_39::C2 c2 -2040 6 1 -0.10600 2.209166 13.985329 12.338882 # ethylene_39::C3 c2 -2041 6 3 0.05300 0.287748 13.380564 11.599695 # ethylene_39::H4 hc -2042 6 3 0.05300 1.158796 12.104484 12.485597 # ethylene_39::H5 hc -2043 6 3 0.05300 2.312998 14.601193 13.220669 # ethylene_39::H6 hc -2044 6 3 0.05300 3.053729 13.297538 12.295993 # ethylene_39::H7 hc -2045 6 1 -0.10600 2.258230 14.849383 11.118605 # ethylene_40::C2 c2 -2046 6 1 -0.10600 2.187965 16.318413 11.558205 # ethylene_40::C3 c2 -2047 6 3 0.05300 1.428392 14.615738 10.454199 # ethylene_40::H4 hc -2048 6 3 0.05300 3.204156 14.682391 10.597642 # ethylene_40::H5 hc -2049 6 3 0.05300 3.132103 16.820796 11.367665 # ethylene_40::H6 hc -2050 6 3 0.05300 1.404729 16.767829 10.959131 # ethylene_40::H7 hc -2051 6 1 -0.10600 1.788925 16.474583 13.081028 # ethylene_41::C2 c2 -2052 6 1 -0.10600 0.781277 17.627953 13.129138 # ethylene_41::C3 c2 -2053 6 3 0.05300 2.661063 16.711230 13.686672 # ethylene_41::H4 hc -2054 6 3 0.05300 1.327209 15.581102 13.435922 # ethylene_41::H5 hc -2055 6 3 0.05300 0.587631 17.875104 14.188258 # ethylene_41::H6 hc -2056 6 3 0.05300 1.179195 18.503356 12.632818 # ethylene_41::H7 hc -2057 6 1 -0.10600 26.703168 17.224620 12.507162 # ethylene_42::C2 c2 -2058 6 1 -0.10600 26.684632 17.796023 11.061882 # ethylene_42::C3 c2 -2059 6 3 0.05300 25.880618 17.695519 13.066945 # ethylene_42::H4 hc -2060 6 3 0.05300 26.577210 16.145980 12.512459 # ethylene_42::H5 hc -2061 6 3 0.05300 26.502092 16.934831 10.391239 # ethylene_42::H6 hc -2062 6 3 0.05300 25.894152 18.505612 10.927371 # ethylene_42::H7 hc -2063 6 1 -0.10600 0.862761 18.421631 10.625644 # ethylene_43::C2 c2 -2064 6 1 -0.10600 0.924404 18.135986 9.107452 # ethylene_43::C3 c2 -2065 6 3 0.05300 1.700594 17.961547 11.150357 # ethylene_43::H4 hc -2066 6 3 0.05300 0.865635 19.486295 10.809174 # ethylene_43::H5 hc -2067 6 3 0.05300 27.162647 17.972352 8.731106 # ethylene_43::H6 hc -2068 6 3 0.05300 1.319098 19.055296 8.640373 # ethylene_43::H7 hc -2069 6 1 -0.10600 1.835220 16.991405 8.643520 # ethylene_44::C2 c2 -2070 6 1 -0.10600 2.047163 17.258606 7.167665 # ethylene_44::C3 c2 -2071 6 3 0.05300 1.363785 16.032039 8.799835 # ethylene_44::H4 hc -2072 6 3 0.05300 2.801561 17.036780 9.162637 # ethylene_44::H5 hc -2073 6 3 0.05300 1.757472 18.280022 6.925631 # ethylene_44::H6 hc -2074 6 3 0.05300 3.102783 17.115664 6.920334 # ethylene_44::H7 hc -2075 6 1 -0.10600 1.200195 16.254510 6.305083 # ethylene_45::C2 c2 -2076 6 1 -0.10600 0.128206 17.120537 5.593451 # ethylene_45::C3 c2 -2077 6 3 0.05300 0.710084 15.527242 6.963649 # ethylene_45::H4 hc -2078 6 3 0.05300 1.816954 15.743720 5.575189 # ethylene_45::H5 hc -2079 6 3 0.05300 27.075777 17.911379 6.304133 # ethylene_45::H6 hc -2080 6 3 0.05300 0.522039 17.569106 4.764680 # ethylene_45::H7 hc -2081 6 1 -0.10600 26.054260 16.392983 5.227531 # ethylene_46::C2 c2 -2082 6 1 -0.10600 26.025196 14.890392 5.633294 # ethylene_46::C3 c2 -2083 6 3 0.05300 25.985546 16.471496 4.147513 # ethylene_46::H4 hc -2084 6 3 0.05300 25.203184 16.904067 5.680467 # ethylene_46::H5 hc -2085 6 3 0.05300 27.024880 14.596959 5.944250 # ethylene_46::H6 hc -2086 6 3 0.05300 25.346582 14.764842 6.472984 # ethylene_46::H7 hc -2087 6 1 -0.10600 25.562416 13.913855 4.456292 # ethylene_47::C2 c2 -2088 6 1 -0.10600 26.617199 12.809362 4.259049 # ethylene_47::C3 c2 -2089 6 3 0.05300 25.481213 14.492366 3.528106 # ethylene_47::H4 hc -2090 6 3 0.05300 24.600016 13.473752 4.700698 # ethylene_47::H5 hc -2091 6 3 0.05300 0.320158 13.137995 4.694099 # ethylene_47::H6 hc -2092 6 3 0.05300 26.277081 11.924603 4.798305 # ethylene_47::H7 hc -2093 6 1 -0.10600 26.881765 12.379461 2.774480 # ethylene_48::C2 c2 -2094 6 1 -0.10600 25.549813 12.166080 1.943077 # ethylene_48::C3 c2 -2095 6 3 0.05300 0.252417 11.484274 2.746571 # ethylene_48::H4 hc -2096 6 3 0.05300 0.204830 13.192719 2.297444 # ethylene_48::H5 hc -2097 6 3 0.05300 25.682753 12.362277 0.921820 # ethylene_48::H6 hc -2098 6 3 0.05300 25.280935 11.109045 2.056252 # ethylene_48::H7 hc -2099 6 1 -0.10600 24.403310 12.945075 2.470356 # ethylene_49::C2 c2 -2100 6 1 -0.10600 23.964681 13.939863 1.363341 # ethylene_49::C3 c2 -2101 6 3 0.05300 24.659972 13.450357 3.348363 # ethylene_49::H4 hc -2102 6 3 0.05300 23.565051 12.263656 2.670290 # ethylene_49::H5 hc -2103 6 3 0.05300 22.903066 13.859989 1.173081 # ethylene_49::H6 hc -2104 6 3 0.05300 24.170351 14.920455 1.735480 # ethylene_49::H7 hc -2105 6 1 -0.10600 24.789810 13.761608 27.230529 # ethylene_50::C2 c2 -2106 6 1 -0.10600 26.296356 13.331025 0.176295 # ethylene_50::C3 c2 -2107 6 3 0.05300 24.784538 14.722898 26.710158 # ethylene_50::H4 hc -2108 6 3 0.05300 24.287140 13.035797 26.612867 # ethylene_50::H5 hc -2109 6 3 0.05300 26.890018 13.905805 26.768282 # ethylene_50::H6 hc -2110 6 3 0.05300 26.584711 13.536504 1.206750 # ethylene_50::H7 hc -2111 6 1 -0.10600 26.633942 11.859271 27.108567 # ethylene_51::C2 c2 -2112 6 1 -0.10600 25.423168 10.967119 27.066620 # ethylene_51::C3 c2 -2113 6 3 0.05300 0.103667 11.484792 0.606607 # ethylene_51::H4 hc -2114 6 3 0.05300 27.108360 11.827384 26.118364 # ethylene_51::H5 hc -2115 6 3 0.05300 25.183567 10.603351 0.805611 # ethylene_51::H6 hc -2116 6 3 0.05300 24.579164 11.553344 26.680857 # ethylene_51::H7 hc -2117 6 1 -0.10600 25.641244 9.820361 26.127063 # ethylene_52::C2 c2 -2118 6 1 -0.10600 26.287216 8.654141 26.994080 # ethylene_52::C3 c2 -2119 6 3 0.05300 26.332680 10.110967 25.327875 # ethylene_52::H4 hc -2120 6 3 0.05300 24.695127 9.489367 25.696444 # ethylene_52::H5 hc -2121 6 3 0.05300 25.546971 7.952483 0.019069 # ethylene_52::H6 hc -2122 6 3 0.05300 27.060644 8.154907 26.406822 # ethylene_52::H7 hc -2123 6 1 -0.10600 26.941956 9.219458 1.120196 # ethylene_53::C2 c2 -2124 6 1 -0.10600 26.472815 8.533598 2.498768 # ethylene_53::C3 c2 -2125 6 3 0.05300 26.701088 10.273894 1.186576 # ethylene_53::H4 hc -2126 6 3 0.05300 0.791570 9.125872 1.041261 # ethylene_53::H5 hc -2127 6 3 0.05300 0.027795 7.850039 2.803125 # ethylene_53::H6 hc -2128 6 3 0.05300 26.377102 9.302892 3.262254 # ethylene_53::H7 hc -2129 6 1 -0.10600 25.154903 7.726748 2.423025 # ethylene_54::C2 c2 -2130 6 1 -0.10600 24.421113 8.090934 1.162891 # ethylene_54::C3 c2 -2131 6 3 0.05300 24.537949 7.969808 3.292794 # ethylene_54::H4 hc -2132 6 3 0.05300 25.379207 6.659091 2.425820 # ethylene_54::H5 hc -2133 6 3 0.05300 23.409545 8.387791 1.426773 # ethylene_54::H6 hc -2134 6 3 0.05300 24.918139 8.932830 0.692704 # ethylene_54::H7 hc -2135 6 1 -0.10600 24.373586 6.902456 0.201194 # ethylene_55::C2 c2 -2136 6 1 -0.10600 22.990031 6.509918 27.016861 # ethylene_55::C3 c2 -2137 6 3 0.05300 24.790306 6.043329 0.733846 # ethylene_55::H4 hc -2138 6 3 0.05300 24.966030 7.082294 26.549255 # ethylene_55::H5 hc -2139 6 3 0.05300 22.823965 6.972927 26.035907 # ethylene_55::H6 hc -2140 6 3 0.05300 22.929065 5.439945 26.898446 # ethylene_55::H7 hc -2141 6 1 -0.10600 21.856274 6.977413 0.665759 # ethylene_56::C2 c2 -2142 6 1 -0.10600 21.274178 5.564488 1.206222 # ethylene_56::C3 c2 -2143 6 3 0.05300 21.120044 7.509821 0.088219 # ethylene_56::H4 hc -2144 6 3 0.05300 22.215875 7.592597 1.491011 # ethylene_56::H5 hc -2145 6 3 0.05300 22.064238 4.865860 1.309128 # ethylene_56::H6 hc -2146 6 3 0.05300 20.853102 5.785251 2.169326 # ethylene_56::H7 hc -2147 6 1 -0.10600 20.015168 4.881798 0.180762 # ethylene_57::C2 c2 -2148 6 1 -0.10600 18.662217 6.126217 27.162089 # ethylene_57::C3 c2 -2149 6 3 0.05300 19.604053 3.963615 0.603762 # ethylene_57::H4 hc -2150 6 3 0.05300 20.534475 4.684357 26.472064 # ethylene_57::H5 hc -2151 6 3 0.05300 18.641730 6.363924 26.084566 # ethylene_57::H6 hc -2152 6 3 0.05300 17.718930 5.610852 0.169229 # ethylene_57::H7 hc -2153 6 1 -0.10600 18.546940 7.718736 0.689899 # ethylene_58::C2 c2 -2154 6 1 -0.10600 18.369307 7.604270 2.265876 # ethylene_58::C3 c2 -2155 6 3 0.05300 17.670671 8.227923 0.283985 # ethylene_58::H4 hc -2156 6 3 0.05300 19.447983 8.399184 0.523920 # ethylene_58::H5 hc -2157 6 3 0.05300 18.912911 8.445441 2.729689 # ethylene_58::H6 hc -2158 6 3 0.05300 17.327860 7.761743 2.417582 # ethylene_58::H7 hc -2159 6 1 -0.10600 18.745438 6.174994 3.077437 # ethylene_59::C2 c2 -2160 6 1 -0.10600 17.283219 5.607218 3.572036 # ethylene_59::C3 c2 -2161 6 3 0.05300 19.367423 6.364307 3.969731 # ethylene_59::H4 hc -2162 6 3 0.05300 19.289319 5.472160 2.417244 # ethylene_59::H5 hc -2163 6 3 0.05300 17.323199 4.545175 3.395944 # ethylene_59::H6 hc -2164 6 3 0.05300 17.160282 5.807807 4.636934 # ethylene_59::H7 hc -2165 6 1 -0.10600 16.000147 6.611004 2.301919 # ethylene_60::C2 c2 -2166 6 2 -0.15900 14.772971 5.698423 1.299382 # ethylene_60::C3 c3 -2167 6 3 0.05300 16.567565 7.161103 1.594099 # ethylene_60::H4 hc -2168 6 3 0.05300 15.460390 7.312567 2.832751 # ethylene_60::H5 hc -2169 6 3 0.05300 15.104657 5.601009 0.264297 # ethylene_60::H6 hc -2170 6 3 0.05300 14.592335 4.694950 1.694935 # ethylene_60::H7 hc -2171 6 3 0.05300 12.270612 8.258044 11.616020 # H_head hc -2172 6 3 0.05300 13.810985 6.194213 1.359044 # H_tail hc -2173 7 5 -0.80600 1.550742 5.708751 11.962168 # O o* -2174 7 4 0.40300 1.200125 5.054403 11.219787 # H1 hw -2175 7 4 0.40300 2.191740 5.188699 12.610876 # H2 hw - -Bonds - - 1 1 2 1 - 2 2 1 3 - 3 2 1 4 - 4 3 2 5 - 5 3 2 6 - 6 4 7 8 - 7 3 7 9 - 8 3 7 10 - 9 3 8 11 - 10 3 8 12 - 11 4 2 7 - 12 4 13 14 - 13 3 13 15 - 14 3 13 16 - 15 3 14 17 - 16 3 14 18 - 17 4 8 13 - 18 4 19 20 - 19 3 19 21 - 20 3 19 22 - 21 3 20 23 - 22 3 20 24 - 23 4 14 19 - 24 4 25 26 - 25 3 25 27 - 26 3 25 28 - 27 3 26 29 - 28 3 26 30 - 29 4 20 25 - 30 4 31 32 - 31 3 31 33 - 32 3 31 34 - 33 3 32 35 - 34 3 32 36 - 35 4 26 31 - 36 4 37 38 - 37 3 37 39 - 38 3 37 40 - 39 3 38 41 - 40 3 38 42 - 41 4 32 37 - 42 4 43 44 - 43 3 43 45 - 44 3 43 46 - 45 3 44 47 - 46 3 44 48 - 47 4 38 43 - 48 4 49 50 - 49 3 49 51 - 50 3 49 52 - 51 3 50 53 - 52 3 50 54 - 53 4 44 49 - 54 4 55 56 - 55 3 55 57 - 56 3 55 58 - 57 3 56 59 - 58 3 56 60 - 59 4 50 55 - 60 4 61 62 - 61 3 61 63 - 62 3 61 64 - 63 3 62 65 - 64 3 62 66 - 65 4 56 61 - 66 4 67 68 - 67 3 67 69 - 68 3 67 70 - 69 3 68 71 - 70 3 68 72 - 71 4 62 67 - 72 4 73 74 - 73 3 73 75 - 74 3 73 76 - 75 3 74 77 - 76 3 74 78 - 77 4 68 73 - 78 4 79 80 - 79 3 79 81 - 80 3 79 82 - 81 3 80 83 - 82 3 80 84 - 83 4 74 79 - 84 4 85 86 - 85 3 85 87 - 86 3 85 88 - 87 3 86 89 - 88 3 86 90 - 89 4 80 85 - 90 4 91 92 - 91 3 91 93 - 92 3 91 94 - 93 3 92 95 - 94 3 92 96 - 95 4 86 91 - 96 4 97 98 - 97 3 97 99 - 98 3 97 100 - 99 3 98 101 - 100 3 98 102 - 101 4 92 97 - 102 4 103 104 - 103 3 103 105 - 104 3 103 106 - 105 3 104 107 - 106 3 104 108 - 107 4 98 103 - 108 4 109 110 - 109 3 109 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2166 2169 2170 - 2878 1 2165 2166 2169 2172 - 2879 1 2165 2166 2170 2172 - 2880 2 2169 2166 2170 2172 - diff --git a/testsuite/MDAnalysisTests/data/lammps2.dcd b/testsuite/MDAnalysisTests/data/lammps2.dcd deleted file mode 100644 index 184cb287ca1..00000000000 Binary files a/testsuite/MDAnalysisTests/data/lammps2.dcd and /dev/null differ diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index adc19c81514..c579b87fccc 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -77,6 +77,7 @@ "mol2_molecules", "mol2_molecule", "mol2_broken_molecule", "capping_input", "capping_output", "capping_ace", "capping_nma", "LAMMPSdata", "trz4data", "LAMMPSdata_mini", + "LAMMPSdata2", "LAMMPSdcd2", "unordered_res", # pdb file with resids non sequential "GMS_ASYMOPT", # GAMESS C1 optimization "GMS_SYMOPT", # GAMESS D4h optimization @@ -214,12 +215,11 @@ capping_ace = resource_filename(__name__, "data/capping/ace.pdb") capping_nma = resource_filename(__name__, "data/capping/nma.pdb") -trz4data = resource_filename(__name__, "data/datatest.trz") -LAMMPSdata = resource_filename(__name__, "data/datatest.data") -LAMMPSdata_mini = resource_filename(__name__, "data/mini.data") - -LAMMPSdata2 = resource_filename(__name__, "data/lammps2.data") -LAMMPSdcd2 = resource_filename(__name__, "data/lammps2.dcd") +trz4data = resource_filename(__name__, "data/lammps/datatest.trz") +LAMMPSdata = resource_filename(__name__, "data/lammps/datatest.data") +LAMMPSdata_mini = resource_filename(__name__, "data/lammps/mini.data") +LAMMPSdata2 = resource_filename(__name__, "data/lammps/ifabp_apo_100mM.data.bz2") +LAMMPSdcd2 = resource_filename(__name__, "data/lammps/ifabp_apo_100mM.dcd") unordered_res = resource_filename(__name__, "data/unordered_res.pdb") diff --git a/testsuite/setup.py b/testsuite/setup.py index b17c959ce7d..f89dc4e711d 100755 --- a/testsuite/setup.py +++ b/testsuite/setup.py @@ -115,7 +115,7 @@ 'data/*.trz', 'data/mol2/*.mol2', 'data/capping/*.gro', 'data/capping/*.pdb', - 'data/*.data', + 'data/lammps/*.data', 'data/lammps/*.data.bz2', 'data/lammps/*.dcd', 'lammps/*.trz', 'data/gms/*.xyz', 'data/gms/*.gms', 'data/gms/*.gms.gz', 'data/*.inpcrd', 'data/dlpoly/CONFIG*',