mlmm-toolkit 0.2.2.dev0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- hessian_ff/__init__.py +50 -0
- hessian_ff/analytical_hessian.py +609 -0
- hessian_ff/constants.py +46 -0
- hessian_ff/forcefield.py +339 -0
- hessian_ff/loaders.py +608 -0
- hessian_ff/native/Makefile +8 -0
- hessian_ff/native/__init__.py +28 -0
- hessian_ff/native/analytical_hessian.py +88 -0
- hessian_ff/native/analytical_hessian_ext.cpp +258 -0
- hessian_ff/native/bonded.py +82 -0
- hessian_ff/native/bonded_ext.cpp +640 -0
- hessian_ff/native/loader.py +349 -0
- hessian_ff/native/nonbonded.py +118 -0
- hessian_ff/native/nonbonded_ext.cpp +1150 -0
- hessian_ff/prmtop_parmed.py +23 -0
- hessian_ff/system.py +107 -0
- hessian_ff/terms/__init__.py +14 -0
- hessian_ff/terms/angle.py +73 -0
- hessian_ff/terms/bond.py +44 -0
- hessian_ff/terms/cmap.py +406 -0
- hessian_ff/terms/dihedral.py +141 -0
- hessian_ff/terms/nonbonded.py +209 -0
- hessian_ff/tests/__init__.py +0 -0
- hessian_ff/tests/conftest.py +75 -0
- hessian_ff/tests/data/small/complex.parm7 +1346 -0
- hessian_ff/tests/data/small/complex.pdb +125 -0
- hessian_ff/tests/data/small/complex.rst7 +63 -0
- hessian_ff/tests/test_coords_input.py +44 -0
- hessian_ff/tests/test_energy_force.py +49 -0
- hessian_ff/tests/test_hessian.py +137 -0
- hessian_ff/tests/test_smoke.py +18 -0
- hessian_ff/tests/test_validation.py +40 -0
- hessian_ff/workflows.py +889 -0
- mlmm/__init__.py +36 -0
- mlmm/__main__.py +7 -0
- mlmm/_version.py +34 -0
- mlmm/add_elem_info.py +374 -0
- mlmm/advanced_help.py +91 -0
- mlmm/align_freeze_atoms.py +601 -0
- mlmm/all.py +3535 -0
- mlmm/bond_changes.py +231 -0
- mlmm/bool_compat.py +223 -0
- mlmm/cli.py +574 -0
- mlmm/cli_utils.py +166 -0
- mlmm/default_group.py +337 -0
- mlmm/defaults.py +467 -0
- mlmm/define_layer.py +526 -0
- mlmm/dft.py +1041 -0
- mlmm/energy_diagram.py +253 -0
- mlmm/extract.py +2213 -0
- mlmm/fix_altloc.py +464 -0
- mlmm/freq.py +1406 -0
- mlmm/harmonic_constraints.py +140 -0
- mlmm/hessian_cache.py +44 -0
- mlmm/hessian_calc.py +174 -0
- mlmm/irc.py +638 -0
- mlmm/mlmm_calc.py +2262 -0
- mlmm/mm_parm.py +945 -0
- mlmm/oniom_export.py +1983 -0
- mlmm/oniom_import.py +457 -0
- mlmm/opt.py +1742 -0
- mlmm/path_opt.py +1353 -0
- mlmm/path_search.py +2299 -0
- mlmm/preflight.py +88 -0
- mlmm/py.typed +1 -0
- mlmm/pysis_runner.py +45 -0
- mlmm/scan.py +1047 -0
- mlmm/scan2d.py +1226 -0
- mlmm/scan3d.py +1265 -0
- mlmm/scan_common.py +184 -0
- mlmm/summary_log.py +736 -0
- mlmm/trj2fig.py +448 -0
- mlmm/tsopt.py +2871 -0
- mlmm/utils.py +2309 -0
- mlmm/xtb_embedcharge_correction.py +475 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/METADATA +1159 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/RECORD +372 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/WHEEL +5 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/entry_points.txt +2 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/licenses/LICENSE +674 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/top_level.txt +4 -0
- pysisyphus/Geometry.py +1667 -0
- pysisyphus/LICENSE +674 -0
- pysisyphus/TableFormatter.py +63 -0
- pysisyphus/TablePrinter.py +74 -0
- pysisyphus/__init__.py +12 -0
- pysisyphus/calculators/AFIR.py +452 -0
- pysisyphus/calculators/AnaPot.py +20 -0
- pysisyphus/calculators/AnaPot2.py +48 -0
- pysisyphus/calculators/AnaPot3.py +12 -0
- pysisyphus/calculators/AnaPot4.py +20 -0
- pysisyphus/calculators/AnaPotBase.py +337 -0
- pysisyphus/calculators/AnaPotCBM.py +25 -0
- pysisyphus/calculators/AtomAtomTransTorque.py +154 -0
- pysisyphus/calculators/CFOUR.py +250 -0
- pysisyphus/calculators/Calculator.py +844 -0
- pysisyphus/calculators/CerjanMiller.py +24 -0
- pysisyphus/calculators/Composite.py +123 -0
- pysisyphus/calculators/ConicalIntersection.py +171 -0
- pysisyphus/calculators/DFTBp.py +430 -0
- pysisyphus/calculators/DFTD3.py +66 -0
- pysisyphus/calculators/DFTD4.py +84 -0
- pysisyphus/calculators/Dalton.py +61 -0
- pysisyphus/calculators/Dimer.py +681 -0
- pysisyphus/calculators/Dummy.py +20 -0
- pysisyphus/calculators/EGO.py +76 -0
- pysisyphus/calculators/EnergyMin.py +224 -0
- pysisyphus/calculators/ExternalPotential.py +264 -0
- pysisyphus/calculators/FakeASE.py +35 -0
- pysisyphus/calculators/FourWellAnaPot.py +28 -0
- pysisyphus/calculators/FreeEndNEBPot.py +39 -0
- pysisyphus/calculators/Gaussian09.py +18 -0
- pysisyphus/calculators/Gaussian16.py +726 -0
- pysisyphus/calculators/HardSphere.py +159 -0
- pysisyphus/calculators/IDPPCalculator.py +49 -0
- pysisyphus/calculators/IPIClient.py +133 -0
- pysisyphus/calculators/IPIServer.py +234 -0
- pysisyphus/calculators/LEPSBase.py +24 -0
- pysisyphus/calculators/LEPSExpr.py +139 -0
- pysisyphus/calculators/LennardJones.py +80 -0
- pysisyphus/calculators/MOPAC.py +219 -0
- pysisyphus/calculators/MullerBrownSympyPot.py +51 -0
- pysisyphus/calculators/MultiCalc.py +85 -0
- pysisyphus/calculators/NFK.py +45 -0
- pysisyphus/calculators/OBabel.py +87 -0
- pysisyphus/calculators/ONIOMv2.py +1129 -0
- pysisyphus/calculators/ORCA.py +893 -0
- pysisyphus/calculators/ORCA5.py +6 -0
- pysisyphus/calculators/OpenMM.py +88 -0
- pysisyphus/calculators/OpenMolcas.py +281 -0
- pysisyphus/calculators/OverlapCalculator.py +908 -0
- pysisyphus/calculators/Psi4.py +218 -0
- pysisyphus/calculators/PyPsi4.py +37 -0
- pysisyphus/calculators/PySCF.py +341 -0
- pysisyphus/calculators/PyXTB.py +73 -0
- pysisyphus/calculators/QCEngine.py +106 -0
- pysisyphus/calculators/Rastrigin.py +22 -0
- pysisyphus/calculators/Remote.py +76 -0
- pysisyphus/calculators/Rosenbrock.py +15 -0
- pysisyphus/calculators/SocketCalc.py +97 -0
- pysisyphus/calculators/TIP3P.py +111 -0
- pysisyphus/calculators/TransTorque.py +161 -0
- pysisyphus/calculators/Turbomole.py +965 -0
- pysisyphus/calculators/VRIPot.py +37 -0
- pysisyphus/calculators/WFOWrapper.py +333 -0
- pysisyphus/calculators/WFOWrapper2.py +341 -0
- pysisyphus/calculators/XTB.py +418 -0
- pysisyphus/calculators/__init__.py +81 -0
- pysisyphus/calculators/cosmo_data.py +139 -0
- pysisyphus/calculators/parser.py +150 -0
- pysisyphus/color.py +19 -0
- pysisyphus/config.py +133 -0
- pysisyphus/constants.py +65 -0
- pysisyphus/cos/AdaptiveNEB.py +230 -0
- pysisyphus/cos/ChainOfStates.py +725 -0
- pysisyphus/cos/FreeEndNEB.py +25 -0
- pysisyphus/cos/FreezingString.py +103 -0
- pysisyphus/cos/GrowingChainOfStates.py +71 -0
- pysisyphus/cos/GrowingNT.py +309 -0
- pysisyphus/cos/GrowingString.py +508 -0
- pysisyphus/cos/NEB.py +189 -0
- pysisyphus/cos/SimpleZTS.py +64 -0
- pysisyphus/cos/__init__.py +22 -0
- pysisyphus/cos/stiffness.py +199 -0
- pysisyphus/drivers/__init__.py +17 -0
- pysisyphus/drivers/afir.py +855 -0
- pysisyphus/drivers/barriers.py +271 -0
- pysisyphus/drivers/birkholz.py +138 -0
- pysisyphus/drivers/cluster.py +318 -0
- pysisyphus/drivers/diabatization.py +133 -0
- pysisyphus/drivers/merge.py +368 -0
- pysisyphus/drivers/merge_mol2.py +322 -0
- pysisyphus/drivers/opt.py +375 -0
- pysisyphus/drivers/perf.py +91 -0
- pysisyphus/drivers/pka.py +52 -0
- pysisyphus/drivers/precon_pos_rot.py +669 -0
- pysisyphus/drivers/rates.py +480 -0
- pysisyphus/drivers/replace.py +219 -0
- pysisyphus/drivers/scan.py +212 -0
- pysisyphus/drivers/spectrum.py +166 -0
- pysisyphus/drivers/thermo.py +31 -0
- pysisyphus/dynamics/Gaussian.py +103 -0
- pysisyphus/dynamics/__init__.py +20 -0
- pysisyphus/dynamics/colvars.py +136 -0
- pysisyphus/dynamics/driver.py +297 -0
- pysisyphus/dynamics/helpers.py +256 -0
- pysisyphus/dynamics/lincs.py +105 -0
- pysisyphus/dynamics/mdp.py +364 -0
- pysisyphus/dynamics/rattle.py +121 -0
- pysisyphus/dynamics/thermostats.py +128 -0
- pysisyphus/dynamics/wigner.py +266 -0
- pysisyphus/elem_data.py +3473 -0
- pysisyphus/exceptions.py +2 -0
- pysisyphus/filtertrj.py +69 -0
- pysisyphus/helpers.py +623 -0
- pysisyphus/helpers_pure.py +649 -0
- pysisyphus/init_logging.py +50 -0
- pysisyphus/intcoords/Bend.py +69 -0
- pysisyphus/intcoords/Bend2.py +25 -0
- pysisyphus/intcoords/BondedFragment.py +32 -0
- pysisyphus/intcoords/Cartesian.py +41 -0
- pysisyphus/intcoords/CartesianCoords.py +140 -0
- pysisyphus/intcoords/Coords.py +56 -0
- pysisyphus/intcoords/DLC.py +197 -0
- pysisyphus/intcoords/DistanceFunction.py +34 -0
- pysisyphus/intcoords/DummyImproper.py +70 -0
- pysisyphus/intcoords/DummyTorsion.py +72 -0
- pysisyphus/intcoords/LinearBend.py +105 -0
- pysisyphus/intcoords/LinearDisplacement.py +80 -0
- pysisyphus/intcoords/OutOfPlane.py +59 -0
- pysisyphus/intcoords/PrimTypes.py +286 -0
- pysisyphus/intcoords/Primitive.py +137 -0
- pysisyphus/intcoords/RedundantCoords.py +659 -0
- pysisyphus/intcoords/RobustTorsion.py +59 -0
- pysisyphus/intcoords/Rotation.py +147 -0
- pysisyphus/intcoords/Stretch.py +31 -0
- pysisyphus/intcoords/Torsion.py +101 -0
- pysisyphus/intcoords/Torsion2.py +25 -0
- pysisyphus/intcoords/Translation.py +45 -0
- pysisyphus/intcoords/__init__.py +61 -0
- pysisyphus/intcoords/augment_bonds.py +126 -0
- pysisyphus/intcoords/derivatives.py +10512 -0
- pysisyphus/intcoords/eval.py +80 -0
- pysisyphus/intcoords/exceptions.py +37 -0
- pysisyphus/intcoords/findiffs.py +48 -0
- pysisyphus/intcoords/generate_derivatives.py +414 -0
- pysisyphus/intcoords/helpers.py +235 -0
- pysisyphus/intcoords/logging_conf.py +10 -0
- pysisyphus/intcoords/mp_derivatives.py +10836 -0
- pysisyphus/intcoords/setup.py +962 -0
- pysisyphus/intcoords/setup_fast.py +176 -0
- pysisyphus/intcoords/update.py +272 -0
- pysisyphus/intcoords/valid.py +89 -0
- pysisyphus/interpolate/Geodesic.py +93 -0
- pysisyphus/interpolate/IDPP.py +55 -0
- pysisyphus/interpolate/Interpolator.py +116 -0
- pysisyphus/interpolate/LST.py +70 -0
- pysisyphus/interpolate/Redund.py +152 -0
- pysisyphus/interpolate/__init__.py +9 -0
- pysisyphus/interpolate/helpers.py +34 -0
- pysisyphus/io/__init__.py +22 -0
- pysisyphus/io/aomix.py +178 -0
- pysisyphus/io/cjson.py +24 -0
- pysisyphus/io/crd.py +101 -0
- pysisyphus/io/cube.py +220 -0
- pysisyphus/io/fchk.py +184 -0
- pysisyphus/io/hdf5.py +49 -0
- pysisyphus/io/hessian.py +72 -0
- pysisyphus/io/mol2.py +146 -0
- pysisyphus/io/molden.py +293 -0
- pysisyphus/io/orca.py +189 -0
- pysisyphus/io/pdb.py +269 -0
- pysisyphus/io/psf.py +79 -0
- pysisyphus/io/pubchem.py +31 -0
- pysisyphus/io/qcschema.py +34 -0
- pysisyphus/io/sdf.py +29 -0
- pysisyphus/io/xyz.py +61 -0
- pysisyphus/io/zmat.py +175 -0
- pysisyphus/irc/DWI.py +108 -0
- pysisyphus/irc/DampedVelocityVerlet.py +134 -0
- pysisyphus/irc/Euler.py +22 -0
- pysisyphus/irc/EulerPC.py +345 -0
- pysisyphus/irc/GonzalezSchlegel.py +187 -0
- pysisyphus/irc/IMKMod.py +164 -0
- pysisyphus/irc/IRC.py +878 -0
- pysisyphus/irc/IRCDummy.py +10 -0
- pysisyphus/irc/Instanton.py +307 -0
- pysisyphus/irc/LQA.py +53 -0
- pysisyphus/irc/ModeKill.py +136 -0
- pysisyphus/irc/ParamPlot.py +53 -0
- pysisyphus/irc/RK4.py +36 -0
- pysisyphus/irc/__init__.py +31 -0
- pysisyphus/irc/initial_displ.py +219 -0
- pysisyphus/linalg.py +411 -0
- pysisyphus/line_searches/Backtracking.py +88 -0
- pysisyphus/line_searches/HagerZhang.py +184 -0
- pysisyphus/line_searches/LineSearch.py +232 -0
- pysisyphus/line_searches/StrongWolfe.py +108 -0
- pysisyphus/line_searches/__init__.py +9 -0
- pysisyphus/line_searches/interpol.py +15 -0
- pysisyphus/modefollow/NormalMode.py +40 -0
- pysisyphus/modefollow/__init__.py +10 -0
- pysisyphus/modefollow/davidson.py +199 -0
- pysisyphus/modefollow/lanczos.py +95 -0
- pysisyphus/optimizers/BFGS.py +99 -0
- pysisyphus/optimizers/BacktrackingOptimizer.py +113 -0
- pysisyphus/optimizers/ConjugateGradient.py +98 -0
- pysisyphus/optimizers/CubicNewton.py +75 -0
- pysisyphus/optimizers/FIRE.py +113 -0
- pysisyphus/optimizers/HessianOptimizer.py +1176 -0
- pysisyphus/optimizers/LBFGS.py +228 -0
- pysisyphus/optimizers/LayerOpt.py +411 -0
- pysisyphus/optimizers/MicroOptimizer.py +169 -0
- pysisyphus/optimizers/NCOptimizer.py +90 -0
- pysisyphus/optimizers/Optimizer.py +1084 -0
- pysisyphus/optimizers/PreconLBFGS.py +260 -0
- pysisyphus/optimizers/PreconSteepestDescent.py +7 -0
- pysisyphus/optimizers/QuickMin.py +74 -0
- pysisyphus/optimizers/RFOptimizer.py +181 -0
- pysisyphus/optimizers/RSA.py +99 -0
- pysisyphus/optimizers/StabilizedQNMethod.py +248 -0
- pysisyphus/optimizers/SteepestDescent.py +23 -0
- pysisyphus/optimizers/StringOptimizer.py +173 -0
- pysisyphus/optimizers/__init__.py +41 -0
- pysisyphus/optimizers/closures.py +301 -0
- pysisyphus/optimizers/cls_map.py +58 -0
- pysisyphus/optimizers/exceptions.py +6 -0
- pysisyphus/optimizers/gdiis.py +280 -0
- pysisyphus/optimizers/guess_hessians.py +311 -0
- pysisyphus/optimizers/hessian_updates.py +355 -0
- pysisyphus/optimizers/poly_fit.py +285 -0
- pysisyphus/optimizers/precon.py +153 -0
- pysisyphus/optimizers/restrict_step.py +24 -0
- pysisyphus/pack.py +172 -0
- pysisyphus/peakdetect.py +948 -0
- pysisyphus/plot.py +1031 -0
- pysisyphus/run.py +2106 -0
- pysisyphus/socket_helper.py +74 -0
- pysisyphus/stocastic/FragmentKick.py +132 -0
- pysisyphus/stocastic/Kick.py +81 -0
- pysisyphus/stocastic/Pipeline.py +303 -0
- pysisyphus/stocastic/__init__.py +21 -0
- pysisyphus/stocastic/align.py +127 -0
- pysisyphus/testing.py +96 -0
- pysisyphus/thermo.py +156 -0
- pysisyphus/trj.py +824 -0
- pysisyphus/tsoptimizers/RSIRFOptimizer.py +56 -0
- pysisyphus/tsoptimizers/RSPRFOptimizer.py +182 -0
- pysisyphus/tsoptimizers/TRIM.py +59 -0
- pysisyphus/tsoptimizers/TSHessianOptimizer.py +463 -0
- pysisyphus/tsoptimizers/__init__.py +23 -0
- pysisyphus/wavefunction/Basis.py +239 -0
- pysisyphus/wavefunction/DIIS.py +76 -0
- pysisyphus/wavefunction/__init__.py +25 -0
- pysisyphus/wavefunction/build_ext.py +42 -0
- pysisyphus/wavefunction/cart2sph.py +190 -0
- pysisyphus/wavefunction/diabatization.py +304 -0
- pysisyphus/wavefunction/excited_states.py +435 -0
- pysisyphus/wavefunction/gen_ints.py +1811 -0
- pysisyphus/wavefunction/helpers.py +104 -0
- pysisyphus/wavefunction/ints/__init__.py +0 -0
- pysisyphus/wavefunction/ints/boys.py +193 -0
- pysisyphus/wavefunction/ints/boys_table_N_64_xasym_27.1_step_0.01.npy +0 -0
- pysisyphus/wavefunction/ints/cart_gto3d.py +176 -0
- pysisyphus/wavefunction/ints/coulomb3d.py +25928 -0
- pysisyphus/wavefunction/ints/diag_quadrupole3d.py +10036 -0
- pysisyphus/wavefunction/ints/dipole3d.py +8762 -0
- pysisyphus/wavefunction/ints/int2c2e3d.py +7198 -0
- pysisyphus/wavefunction/ints/int3c2e3d_sph.py +65040 -0
- pysisyphus/wavefunction/ints/kinetic3d.py +8240 -0
- pysisyphus/wavefunction/ints/ovlp3d.py +3777 -0
- pysisyphus/wavefunction/ints/quadrupole3d.py +15054 -0
- pysisyphus/wavefunction/ints/self_ovlp3d.py +198 -0
- pysisyphus/wavefunction/localization.py +458 -0
- pysisyphus/wavefunction/multipole.py +159 -0
- pysisyphus/wavefunction/normalization.py +36 -0
- pysisyphus/wavefunction/pop_analysis.py +134 -0
- pysisyphus/wavefunction/shells.py +1171 -0
- pysisyphus/wavefunction/wavefunction.py +504 -0
- pysisyphus/wrapper/__init__.py +11 -0
- pysisyphus/wrapper/exceptions.py +2 -0
- pysisyphus/wrapper/jmol.py +120 -0
- pysisyphus/wrapper/mwfn.py +169 -0
- pysisyphus/wrapper/packmol.py +71 -0
- pysisyphus/xyzloader.py +168 -0
- pysisyphus/yaml_mods.py +45 -0
- thermoanalysis/LICENSE +674 -0
- thermoanalysis/QCData.py +244 -0
- thermoanalysis/__init__.py +0 -0
- thermoanalysis/config.py +3 -0
- thermoanalysis/constants.py +20 -0
- thermoanalysis/thermo.py +1011 -0
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|
|
381
|
+
1.10338858E+02 1.74198525E+01 2.14083478E+01 1.23703833E+02 0.00000000E+00
|
|
382
|
+
1.24325688E+02 1.09570372E+02 9.87712192E+01 1.01173582E+02 5.44840215E-01
|
|
383
|
+
2.10929191E+01 1.48987394E+02 2.75631727E+00 1.39078880E+02 1.01563736E+01
|
|
384
|
+
1.23310980E+02 1.22044000E+02 1.92174397E+01 2.36414051E+01 1.36896727E+02
|
|
385
|
+
0.00000000E+00 1.37787728E+02 1.21392023E+02 1.09393126E+02 1.11953944E+02
|
|
386
|
+
5.90150328E-01 2.32899892E+01 2.57122925E+01 1.23751804E+02 2.04464126E+00
|
|
387
|
+
1.16065835E+02 7.99614292E+00 1.02907011E+02 1.00379343E+02 1.55059847E+01
|
|
388
|
+
1.92174397E+01 1.13016701E+02 0.00000000E+00 1.14981426E+02 1.01040256E+02
|
|
389
|
+
9.08431526E+01 9.23664132E+01 4.15568027E-01 1.89134207E+01 2.08590256E+01
|
|
390
|
+
1.67944276E+01
|
|
391
|
+
%FLAG BONDS_INC_HYDROGEN
|
|
392
|
+
%FORMAT(10I8)
|
|
393
|
+
12 15 3 12 18 3 0 3 5 0
|
|
394
|
+
6 5 0 9 5 66 69 7 66 72
|
|
395
|
+
7 66 75 7 57 60 8 57 63 8
|
|
396
|
+
45 48 7 45 51 7 45 54 7 39
|
|
397
|
+
42 10 33 36 13 27 30 16 141 144
|
|
398
|
+
18 141 147 18 132 135 18 132 138 18
|
|
399
|
+
123 126 18 114 117 20 114 120 20 105
|
|
400
|
+
108 22 105 111 22 96 99 22 96 102
|
|
401
|
+
22 90 93 13 84 87 16 162 165 13
|
|
402
|
+
162 168 13 156 159 16 189 192 7 189
|
|
403
|
+
195 7 189 198 7 183 186 13 177 180
|
|
404
|
+
16 237 240 26 225 228 7 225 231 7
|
|
405
|
+
225 234 7 219 222 27 213 216 13 207
|
|
406
|
+
210 16 279 282 26 267 270 7 267 273
|
|
407
|
+
7 267 276 7 261 264 27 255 258 30
|
|
408
|
+
249 252 16 324 357 36 324 360 36 312
|
|
409
|
+
345 37 309 348 37 306 342 39 303 363
|
|
410
|
+
42 300 351 37 297 354 37
|
|
411
|
+
%FLAG BONDS_WITHOUT_HYDROGEN
|
|
412
|
+
%FORMAT(10I8)
|
|
413
|
+
21 24 1 21 27 2 12 21 4 0
|
|
414
|
+
12 6 78 81 1 78 84 2 57 66
|
|
415
|
+
9 39 45 11 39 57 12 33 39 14
|
|
416
|
+
33 78 15 27 33 17 150 153 1 150
|
|
417
|
+
156 2 129 132 19 129 141 19 123 129
|
|
418
|
+
19 114 123 21 105 114 23 96 105 23
|
|
419
|
+
90 96 24 90 150 15 84 90 17 171
|
|
420
|
+
174 1 171 177 2 162 171 15 156 162
|
|
421
|
+
17 201 204 1 201 207 2 183 189 25
|
|
422
|
+
183 201 15 177 183 17 243 246 1 243
|
|
423
|
+
249 2 219 225 11 219 237 28 213 219
|
|
424
|
+
14 213 243 15 207 213 17 285 288 29
|
|
425
|
+
285 291 29 261 267 11 261 279 28 255
|
|
426
|
+
261 31 255 285 4 249 255 32 333 336
|
|
427
|
+
33 333 339 33 327 330 33 327 333 34
|
|
428
|
+
324 327 35 315 318 33 315 321 33 309
|
|
429
|
+
312 38 303 306 40 303 309 41 300 303
|
|
430
|
+
41 297 300 38 294 297 41 294 312 41
|
|
431
|
+
294 315 43 294 324 44
|
|
432
|
+
%FLAG ANGLES_INC_HYDROGEN
|
|
433
|
+
%FORMAT(10I8)
|
|
434
|
+
21 27 30 2 18 12 21 4 15 12
|
|
435
|
+
18 5 15 12 21 4 9 0 12 8
|
|
436
|
+
6 0 9 9 6 0 12 8 3 0
|
|
437
|
+
6 9 3 0 9 9 3 0 12 8
|
|
438
|
+
0 12 15 10 0 12 18 10 78 84
|
|
439
|
+
87 2 72 66 75 12 69 66 72 12
|
|
440
|
+
69 66 75 12 63 57 66 13 60 57
|
|
441
|
+
63 14 60 57 66 13 57 66 69 15
|
|
442
|
+
57 66 72 15 57 66 75 15 51 45
|
|
443
|
+
54 12 48 45 51 12 48 45 54 12
|
|
444
|
+
42 39 45 17 42 39 57 18 39 45
|
|
445
|
+
48 20 39 45 51 20 39 45 54 20
|
|
446
|
+
39 57 60 21 39 57 63 21 36 33
|
|
447
|
+
39 23 36 33 78 24 33 39 42 25
|
|
448
|
+
30 27 33 30 27 33 36 31 150 156
|
|
449
|
+
159 2 144 141 147 34 135 132 138 34
|
|
450
|
+
129 132 135 36 129 132 138 36 129 141
|
|
451
|
+
144 36 129 141 147 36 126 123 129 36
|
|
452
|
+
120 114 123 37 117 114 120 38 117 114
|
|
453
|
+
123 37 114 123 126 39 111 105 114 41
|
|
454
|
+
108 105 111 42 108 105 114 41 105 114
|
|
455
|
+
117 43 105 114 120 43 102 96 105 41
|
|
456
|
+
99 96 102 42 99 96 105 41 96 105
|
|
457
|
+
108 41 96 105 111 41 93 90 96 47
|
|
458
|
+
93 90 150 24 90 96 99 48 90 96
|
|
459
|
+
102 48 87 84 90 30 84 90 93 31
|
|
460
|
+
171 177 180 2 168 162 171 24 165 162
|
|
461
|
+
168 51 165 162 171 24 159 156 162 30
|
|
462
|
+
156 162 165 31 156 162 168 31 201 207
|
|
463
|
+
210 2 195 189 198 12 192 189 195 12
|
|
464
|
+
192 189 198 12 186 183 189 53 186 183
|
|
465
|
+
201 24 183 189 192 54 183 189 195 54
|
|
466
|
+
183 189 198 54 180 177 183 30 177 183
|
|
467
|
+
186 31 243 249 252 2 231 225 234 12
|
|
468
|
+
228 225 231 12 228 225 234 12 222 219
|
|
469
|
+
225 58 222 219 237 59 219 225 228 20
|
|
470
|
+
219 225 231 20 219 225 234 20 219 237
|
|
471
|
+
240 60 216 213 219 23 216 213 243 24
|
|
472
|
+
213 219 222 61 210 207 213 30 207 213
|
|
473
|
+
216 31 273 267 276 12 270 267 273 12
|
|
474
|
+
270 267 276 12 264 261 267 58 264 261
|
|
475
|
+
279 59 261 267 270 20 261 267 273 20
|
|
476
|
+
261 267 276 20 261 279 282 60 258 255
|
|
477
|
+
261 65 258 255 285 66 255 261 264 67
|
|
478
|
+
252 249 255 71 249 255 258 72 357 324
|
|
479
|
+
360 75 327 324 357 78 327 324 360 78
|
|
480
|
+
312 309 348 84 309 303 363 85 309 312
|
|
481
|
+
345 84 306 303 363 87 303 300 351 88
|
|
482
|
+
303 306 342 89 303 309 348 88 300 297
|
|
483
|
+
354 84 300 303 363 85 297 300 351 84
|
|
484
|
+
294 297 354 88 294 312 345 88 294 324
|
|
485
|
+
357 94 294 324 360 94
|
|
486
|
+
%FLAG ANGLES_WITHOUT_HYDROGEN
|
|
487
|
+
%FORMAT(10I8)
|
|
488
|
+
24 21 27 1 21 27 33 3 12 21
|
|
489
|
+
24 6 12 21 27 7 0 12 21 11
|
|
490
|
+
81 78 84 1 78 84 90 3 45 39
|
|
491
|
+
57 16 39 33 78 19 39 57 66 22
|
|
492
|
+
33 39 45 26 33 39 57 27 33 78
|
|
493
|
+
81 28 33 78 84 29 27 33 39 32
|
|
494
|
+
27 33 78 33 153 150 156 1 150 156
|
|
495
|
+
162 3 132 129 141 35 123 129 132 35
|
|
496
|
+
123 129 141 35 114 123 129 40 105 114
|
|
497
|
+
123 44 96 90 150 45 96 105 114 46
|
|
498
|
+
90 96 105 49 90 150 153 28 90 150
|
|
499
|
+
156 29 84 90 96 50 84 90 150 33
|
|
500
|
+
174 171 177 1 171 177 183 3 162 171
|
|
501
|
+
174 28 162 171 177 29 156 162 171 33
|
|
502
|
+
204 201 207 1 201 207 213 3 189 183
|
|
503
|
+
201 52 183 201 204 28 183 201 207 29
|
|
504
|
+
177 183 189 55 177 183 201 33 246 243
|
|
505
|
+
249 1 243 249 255 56 225 219 237 57
|
|
506
|
+
219 213 243 19 213 219 225 26 213 219
|
|
507
|
+
237 62 213 243 246 28 213 243 249 29
|
|
508
|
+
207 213 219 32 207 213 243 33 288 285
|
|
509
|
+
291 63 267 261 279 57 261 255 285 64
|
|
510
|
+
255 261 267 68 255 261 279 69 255 285
|
|
511
|
+
288 70 255 285 291 70 249 255 261 73
|
|
512
|
+
249 255 285 74 336 333 339 76 330 327
|
|
513
|
+
333 77 327 333 336 77 327 333 339 77
|
|
514
|
+
324 327 330 79 324 327 333 80 318 315
|
|
515
|
+
321 76 315 294 324 81 312 294 315 82
|
|
516
|
+
312 294 324 83 306 303 309 86 303 309
|
|
517
|
+
312 90 300 303 306 86 300 303 309 91
|
|
518
|
+
297 294 312 91 297 294 315 82 297 294
|
|
519
|
+
324 83 297 300 303 90 294 297 300 90
|
|
520
|
+
294 312 309 90 294 315 318 92 294 315
|
|
521
|
+
321 92 294 324 327 93
|
|
522
|
+
%FLAG DIHEDRALS_INC_HYDROGEN
|
|
523
|
+
%FORMAT(10I8)
|
|
524
|
+
24 21 27 30 1 24 21 -27 30 2
|
|
525
|
+
21 27 33 36 3 18 12 21 24 3
|
|
526
|
+
18 12 21 27 3 15 12 21 24 3
|
|
527
|
+
15 12 21 27 3 12 21 27 30 2
|
|
528
|
+
9 0 12 15 7 9 0 12 18 7
|
|
529
|
+
9 0 12 21 7 6 0 12 15 7
|
|
530
|
+
6 0 12 18 7 6 0 12 21 7
|
|
531
|
+
3 0 12 15 7 3 0 12 18 7
|
|
532
|
+
3 0 12 21 7 81 78 84 87 1
|
|
533
|
+
81 78 -84 87 2 78 84 90 93 3
|
|
534
|
+
63 57 66 69 8 63 57 66 72 8
|
|
535
|
+
63 57 66 75 8 60 57 66 69 8
|
|
536
|
+
60 57 66 72 8 60 57 66 75 8
|
|
537
|
+
54 45 39 57 13 51 45 39 57 13
|
|
538
|
+
48 45 39 57 13 45 39 57 60 13
|
|
539
|
+
45 39 57 63 13 42 39 33 78 7
|
|
540
|
+
42 39 45 48 8 42 39 45 51 8
|
|
541
|
+
42 39 45 54 8 42 39 57 60 8
|
|
542
|
+
42 39 57 63 8 42 39 57 66 13
|
|
543
|
+
39 57 66 69 13 39 57 66 72 13
|
|
544
|
+
39 57 66 75 13 36 33 39 42 7
|
|
545
|
+
36 33 39 45 7 36 33 39 57 7
|
|
546
|
+
36 33 78 81 4 36 33 -78 81 3
|
|
547
|
+
36 33 -78 81 22 36 33 78 84 3
|
|
548
|
+
33 39 45 48 13 33 39 45 51 13
|
|
549
|
+
33 39 45 54 13 33 39 57 60 13
|
|
550
|
+
33 39 57 63 13 33 78 84 87 2
|
|
551
|
+
30 27 33 36 3 30 27 33 39 3
|
|
552
|
+
30 27 33 78 3 27 33 39 42 7
|
|
553
|
+
153 150 156 159 1 153 150 -156 159 2
|
|
554
|
+
150 156 162 165 3 150 156 162 168 3
|
|
555
|
+
138 132 129 141 34 138 132 -129 141 6
|
|
556
|
+
135 132 129 141 34 135 132 -129 141 6
|
|
557
|
+
132 129 141 144 34 132 129 -141 144 6
|
|
558
|
+
132 129 141 147 34 132 129 -141 147 6
|
|
559
|
+
126 123 129 132 34 126 123 -129 132 6
|
|
560
|
+
126 123 129 141 34 126 123 -129 141 6
|
|
561
|
+
123 129 132 135 34 123 129 -132 135 6
|
|
562
|
+
123 129 132 138 34 123 129 -132 138 6
|
|
563
|
+
123 129 141 144 34 123 129 -141 144 6
|
|
564
|
+
123 129 141 147 34 123 129 -141 147 6
|
|
565
|
+
120 114 123 126 5 120 114 123 129 5
|
|
566
|
+
117 114 123 126 5 117 114 123 129 5
|
|
567
|
+
111 105 114 117 7 111 105 114 120 7
|
|
568
|
+
111 105 114 123 7 108 105 114 117 7
|
|
569
|
+
108 105 114 120 7 108 105 114 123 7
|
|
570
|
+
105 114 123 126 5 102 96 90 150 7
|
|
571
|
+
102 96 105 108 8 102 96 105 111 8
|
|
572
|
+
102 96 105 114 13 99 96 90 150 7
|
|
573
|
+
99 96 105 108 8 99 96 105 111 8
|
|
574
|
+
99 96 105 114 13 96 105 114 117 7
|
|
575
|
+
96 105 114 120 7 93 90 96 99 7
|
|
576
|
+
93 90 96 102 7 93 90 96 105 7
|
|
577
|
+
93 90 150 153 4 93 90 -150 153 3
|
|
578
|
+
93 90 -150 153 22 93 90 150 156 3
|
|
579
|
+
90 96 105 108 13 90 96 105 111 13
|
|
580
|
+
90 150 156 159 2 87 84 90 93 3
|
|
581
|
+
87 84 90 96 3 87 84 90 150 3
|
|
582
|
+
84 90 96 99 7 84 90 96 102 7
|
|
583
|
+
174 171 177 180 1 174 171 -177 180 2
|
|
584
|
+
171 177 183 186 3 168 162 171 174 4
|
|
585
|
+
168 162 -171 174 3 168 162 -171 174 22
|
|
586
|
+
168 162 171 177 3 165 162 171 174 4
|
|
587
|
+
165 162 -171 174 3 165 162 -171 174 22
|
|
588
|
+
165 162 171 177 3 162 171 177 180 2
|
|
589
|
+
159 156 162 165 3 159 156 162 168 3
|
|
590
|
+
159 156 162 171 3 204 201 207 210 1
|
|
591
|
+
204 201 -207 210 2 201 207 213 216 3
|
|
592
|
+
198 189 183 201 7 195 189 183 201 7
|
|
593
|
+
192 189 183 201 7 186 183 189 192 7
|
|
594
|
+
186 183 189 195 7 186 183 189 198 7
|
|
595
|
+
186 183 201 204 4 186 183 -201 204 3
|
|
596
|
+
186 183 -201 204 22 186 183 201 207 3
|
|
597
|
+
183 201 207 210 2 180 177 183 186 3
|
|
598
|
+
180 177 183 189 3 180 177 183 201 3
|
|
599
|
+
177 183 189 192 7 177 183 189 195 7
|
|
600
|
+
177 183 189 198 7 246 243 249 252 1
|
|
601
|
+
246 243 -249 252 2 243 249 255 258 3
|
|
602
|
+
234 225 219 237 46 234 225 -219 237 5
|
|
603
|
+
231 225 219 237 46 231 225 -219 237 5
|
|
604
|
+
228 225 219 237 46 228 225 -219 237 5
|
|
605
|
+
225 219 237 240 47 225 219 -237 240 48
|
|
606
|
+
225 219 -237 240 49 225 219 -237 240 50
|
|
607
|
+
222 219 213 243 7 222 219 225 228 7
|
|
608
|
+
222 219 225 231 7 222 219 225 234 7
|
|
609
|
+
222 219 237 240 51 216 213 219 222 7
|
|
610
|
+
216 213 219 225 7 216 213 219 237 46
|
|
611
|
+
216 213 -219 237 5 216 213 243 246 4
|
|
612
|
+
216 213 -243 246 3 216 213 -243 246 22
|
|
613
|
+
216 213 243 249 3 213 219 225 228 13
|
|
614
|
+
213 219 225 231 13 213 219 225 234 13
|
|
615
|
+
213 219 237 240 52 213 219 -237 240 53
|
|
616
|
+
213 219 -237 240 49 213 219 -237 240 54
|
|
617
|
+
213 243 249 252 2 210 207 213 216 3
|
|
618
|
+
210 207 213 219 3 210 207 213 243 3
|
|
619
|
+
207 213 219 222 7 276 267 261 279 46
|
|
620
|
+
276 267 -261 279 5 273 267 261 279 46
|
|
621
|
+
273 267 -261 279 5 270 267 261 279 46
|
|
622
|
+
270 267 -261 279 5 267 261 279 282 47
|
|
623
|
+
267 261 -279 282 48 267 261 -279 282 49
|
|
624
|
+
267 261 -279 282 50 264 261 255 285 7
|
|
625
|
+
264 261 267 270 7 264 261 267 273 7
|
|
626
|
+
264 261 267 276 7 264 261 279 282 51
|
|
627
|
+
258 255 261 264 7 258 255 261 267 7
|
|
628
|
+
258 255 261 279 46 258 255 -261 279 5
|
|
629
|
+
258 255 285 288 3 258 255 285 291 3
|
|
630
|
+
255 261 267 270 13 255 261 267 273 13
|
|
631
|
+
255 261 267 276 13 255 261 279 282 52
|
|
632
|
+
255 261 -279 282 53 255 261 -279 282 49
|
|
633
|
+
255 261 -279 282 54 252 249 255 258 3
|
|
634
|
+
252 249 255 261 3 252 249 255 285 3
|
|
635
|
+
249 255 261 264 7 351 300 297 354 58
|
|
636
|
+
351 300 303 363 3 348 309 303 363 3
|
|
637
|
+
345 312 309 348 58 342 306 303 363 59
|
|
638
|
+
333 327 324 357 33 333 327 324 360 33
|
|
639
|
+
330 327 324 357 60 330 327 -324 357 61
|
|
640
|
+
330 327 324 360 60 330 327 -324 360 61
|
|
641
|
+
324 294 297 354 3 324 294 312 345 3
|
|
642
|
+
315 294 297 354 3 315 294 312 345 3
|
|
643
|
+
315 294 324 357 7 315 294 324 360 7
|
|
644
|
+
312 294 297 354 3 312 294 324 357 7
|
|
645
|
+
312 294 324 360 7 312 309 303 363 3
|
|
646
|
+
309 303 300 351 3 309 303 306 342 51
|
|
647
|
+
306 303 300 351 3 306 303 309 348 3
|
|
648
|
+
303 300 297 354 58 303 309 312 345 58
|
|
649
|
+
300 303 306 342 51 300 303 309 348 3
|
|
650
|
+
297 294 312 345 3 297 294 324 357 7
|
|
651
|
+
297 294 324 360 7 297 300 303 363 3
|
|
652
|
+
294 297 300 351 58 294 312 309 348 58
|
|
653
|
+
21 33 -27 -30 74 129 144 -141 -147 75
|
|
654
|
+
129 135 -132 -138 75 114 129 -123 -126 75
|
|
655
|
+
78 87 -84 -90 74 150 159 -156 -162 74
|
|
656
|
+
171 180 -177 -183 74 201 210 -207 -213 74
|
|
657
|
+
243 255 -249 -252 74 309 294 -312 -345 74
|
|
658
|
+
312 303 -309 -348 74 297 303 -300 -351 74
|
|
659
|
+
300 294 -297 -354 74
|
|
660
|
+
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
|
|
661
|
+
%FORMAT(10I8)
|
|
662
|
+
24 21 27 33 2 21 27 33 39 4
|
|
663
|
+
21 27 -33 39 3 21 27 -33 39 5
|
|
664
|
+
21 27 -33 39 6 21 27 33 78 4
|
|
665
|
+
21 27 -33 78 3 21 27 -33 78 5
|
|
666
|
+
21 27 -33 78 6 12 21 27 33 2
|
|
667
|
+
0 12 21 24 3 0 12 21 27 3
|
|
668
|
+
81 78 84 90 2 78 84 90 96 4
|
|
669
|
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773
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327 336 -333 -339 74 333 324 -327 -330 73
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774
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294 318 -315 -321 74
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779
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780
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781
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783
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784
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785
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787
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788
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789
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790
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791
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792
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793
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800
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811
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812
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813
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815
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817
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822
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825
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826
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827
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828
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830
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831
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832
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833
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834
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835
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839
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840
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841
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121 0 0
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842
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843
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844
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845
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846
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847
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848
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850
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851
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852
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853
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N3 H H H CX HP HP C O N H XC H1 3C HC CT HC HC HC 2C
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854
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HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 H1
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855
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H1 N2 H CA N2 H H N2 H H C O N H XC H1 H1 C O N
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856
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H XC H1 CT HC HC HC C O N H XC H1 3C H1 CT HC HC HC OH
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857
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HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O2 O2 c6 c2
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858
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c2 c6 oh c2 c2 c o o c3 c o c o o ho ha ha ha ha hc
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859
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hc h1
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860
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861
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862
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BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E 3 E E E 3
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863
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E E 3 E E E M E M E M E 3 E E 3 E E 3 E
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864
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E B E B B E E B E E M E M E M E E M E M
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865
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E M E 3 E E E M E M E M E 3 E 3 E E E S
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866
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E M E BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
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|
867
|
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BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
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868
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BLA BLA
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869
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870
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modified Bondi radii (mbondi)
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902
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910
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911
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1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
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912
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915
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920
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8.00000000E-01 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00
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1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
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923
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924
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925
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926
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927
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1.30000000E+00 1.30000000E+00
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930
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931
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7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
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932
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8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
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933
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8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
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934
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7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
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935
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1104
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1105
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1106
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1107
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1108
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1109
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1110
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1115
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1116
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1117
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1118
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1121
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1124
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1126
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1130
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1136
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1150
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1151
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1152
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4.27196 6.52030 5.09605 4.18296 2.87596 2.88864 2.98802 4.36666
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1153
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1154
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1155
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1156
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3.68129 3.16198 3.17712 3.18147 3.06025 3.11939 3.59651 4.06844
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1157
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2.95875 1.85563 0.75599 0.11936 0.62544 2.16551 4.28956 6.12775
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1158
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6.83966 4.68973 2.85927 1.53513 0.96538 1.77312 2.68992 2.31815
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1159
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1.47003 2.17589 2.43707 3.45826 3.94968 4.26320 4.42076 3.92590
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1160
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1161
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5.40020 3.82779 2.18071 1.35124 1.31049 1.70777 2.34439 0.75006
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1162
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1163
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1164
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1165
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1166
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1167
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1168
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1170
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1171
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1172
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1174
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1175
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1176
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1177
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1178
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1179
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1180
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1181
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1182
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1183
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1190
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1191
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1192
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1263
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1.86533 2.24530 1.12274 -0.76075 -1.12759 -1.47736 -1.09815 -1.10064
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1264
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-0.11997 0.30194 0.03016 -0.49455 -0.85448 -1.11224 -0.54136 -0.66678
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1265
|
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%FLAG CMAP_PARAMETER_05
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1266
|
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%COMMENT Arg CMAP
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|
1267
|
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%FORMAT(8F9.5)
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|
1268
|
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-0.82019 -0.32734 0.03808 0.23228 0.76963 1.60165 2.36816 2.61664
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1269
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2.38271 2.02874 1.62850 0.62939 -1.20602 -1.83289 -1.46232 -0.53771
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1270
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1271
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1272
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2.49050 2.27083 1.72637 -0.18382 -1.46783 -1.77855 -1.39836 -0.44895
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1273
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0.41819 0.77443 0.57485 0.18351 -0.24581 -0.49794 -0.49109 -0.43134
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1274
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-0.03181 0.09212 0.26463 0.30730 0.67123 1.37932 2.23082 2.63856
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1275
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2.62596 2.24643 1.07404 -0.34650 -1.22123 -1.37293 -0.94649 -0.06868
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1276
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0.66814 1.02349 0.90096 0.51091 0.83242 -0.12064 -0.13937 -0.06630
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1277
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0.30911 0.38230 0.41571 0.35150 0.71886 1.40113 2.24835 2.61976
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1278
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2.60263 2.19910 1.02051 -0.13725 -0.80984 -0.51727 -0.60832 0.14925
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1279
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0.95520 2.31597 1.28238 0.95905 0.58435 1.06596 0.36760 0.32559
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1280
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0.97700 0.87938 0.70298 0.56028 0.90637 1.63130 2.48708 2.91633
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1281
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2.84540 2.37176 1.28724 0.25600 -0.35258 -0.57629 -0.17251 1.24378
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1282
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1.33817 1.69485 1.73420 2.41743 1.23425 1.05948 1.01644 1.03179
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1283
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1.47846 1.26136 0.92101 0.72122 1.88398 1.95481 3.43952 3.26274
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1284
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3.17158 2.54918 1.49397 0.45059 -0.22429 -0.29407 0.28140 0.97521
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1285
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1.35309 1.59629 1.79401 1.76556 1.67262 2.50523 2.84585 1.85480
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1286
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1.12701 0.88950 0.68010 0.70824 1.23056 2.08392 2.94066 3.33371
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1287
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3.08117 2.31234 1.22116 0.15414 0.31991 -0.02302 0.71736 0.99887
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1288
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1.27471 1.45474 1.70706 1.63244 1.46896 1.34033 1.41944 1.38113
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1289
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0.40271 0.40149 0.56144 1.00706 1.81004 2.53536 3.12806 3.21290
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1290
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2.72394 1.84719 0.67139 -0.10650 -0.16555 1.22354 1.25868 1.63725
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1291
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1.94073 2.02029 1.96543 1.75902 1.20561 0.79429 1.12809 0.54953
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1292
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1293
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2.50308 1.42332 0.49400 0.27081 0.71342 1.50828 1.84817 2.30340
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1294
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2.73753 2.88432 2.72089 2.33911 1.26274 0.32927 0.00000 -0.02509
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1295
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0.22019 0.81524 1.99565 3.20174 4.27697 4.99287 4.68537 3.60993
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1296
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2.33489 1.49104 1.20599 1.49948 2.05487 2.09847 2.37240 2.91429
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1297
|
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3.57365 4.03015 4.09469 3.12549 1.52656 0.13471 -0.13981 0.05364
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1298
|
+
1.56488 2.47517 3.89322 5.01126 6.12448 6.24176 5.27335 3.81489
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1299
|
+
2.73700 2.63495 2.81724 3.07612 2.69272 2.36363 2.58824 3.57488
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|
1300
|
+
4.75866 5.70992 5.22088 3.35499 1.49211 0.43632 0.68075 0.99862
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|
1301
|
+
3.71466 4.97633 5.03644 4.63092 4.88438 4.95132 4.74947 4.22219
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|
1302
|
+
3.96003 4.36300 4.49487 3.50231 2.33286 2.82232 2.84070 4.64427
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1303
|
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5.80231 4.93210 4.03654 3.69286 1.82345 1.53744 2.11349 3.00377
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1304
|
+
5.69846 4.31879 3.48555 3.08843 3.12750 3.84986 4.74837 5.15704
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1305
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5.69924 5.70772 3.79753 2.20228 2.02020 1.66881 3.16529 4.71910
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1306
|
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3.98793 3.46162 3.23644 3.01487 2.85594 3.17651 3.88235 5.08322
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|
1307
|
+
4.33361 3.05845 2.15191 1.76674 2.26019 4.62310 5.27599 6.41105
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1308
|
+
6.57469 4.72069 2.90873 2.58442 1.84659 2.59955 3.75670 3.29872
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1309
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+
2.50633 2.64921 3.13213 3.69368 4.11672 4.56694 5.22661 5.41481
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1310
|
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2.47932 1.47708 0.92934 0.82583 1.97560 4.09763 6.02009 6.63700
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1311
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5.63097 4.28706 3.44779 2.55291 2.63996 2.96895 2.52734 1.57697
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1312
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1.52061 2.36918 3.49937 4.35064 4.63186 4.93333 4.58764 3.87984
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1313
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1.14030 0.54805 0.15255 0.42318 1.94772 4.16250 5.55489 5.40328
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1314
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4.90248 3.93201 3.16772 2.77740 2.39321 1.78501 0.79513 0.47158
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1315
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1.16020 2.17993 3.37552 4.72366 3.82546 3.46230 2.81778 1.93161
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1316
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0.52749 0.13567 -0.16778 0.12719 1.66181 3.37787 4.18059 4.18535
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1317
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3.93313 3.28620 3.40583 1.93871 1.19386 0.14108 -0.35986 0.36760
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1318
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1.06184 1.94671 2.60114 2.72622 2.44593 2.05922 1.56750 1.02523
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1319
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0.01900 -0.06224 -0.20394 0.11955 1.23281 2.36006 2.79433 2.78651
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1320
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2.70084 2.19348 1.35765 0.56943 -0.54495 -1.21964 -0.99636 0.01972
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1321
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1.13276 1.52104 1.46857 1.29408 0.96868 0.64095 0.41292 0.19068
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1322
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-0.07976 0.08211 -0.00959 0.19096 0.86141 1.55762 1.91521 1.67178
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1323
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1.42661 0.97985 0.22429 -0.82647 -1.22594 -1.79632 -0.99661 0.16885
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1324
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1.06280 1.09088 0.71015 0.35652 -0.05923 -0.25897 -0.27967 0.15156
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|
1325
|
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0.31643 0.34879 0.03351 0.07730 0.59951 1.35053 1.84798 2.38209
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1326
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1.48242 0.87376 -0.33412 -1.31902 -1.88732 -1.66595 -0.85111 0.29401
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1327
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1.01849 1.07281 0.71179 0.25448 -0.16867 -0.19324 -0.07485 0.14014
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|
1328
|
+
0.30578 0.18396 0.41854 0.12605 1.31596 1.40698 2.13744 2.31775
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|
1329
|
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1.90841 1.01589 -0.13190 -1.04639 -1.40035 -1.53108 -0.70658 0.55931
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|
1330
|
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1.00526 0.97097 1.46250 0.60875 0.25602 0.27253 1.23801 0.50623
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|
1331
|
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-0.21577 -0.32939 -0.28555 -0.12925 0.37096 1.31081 2.17516 2.51541
|
|
1332
|
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2.07043 1.07046 0.00522 -0.78938 -1.37985 -1.38712 -0.37447 0.94060
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1333
|
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1.21850 1.07708 0.94808 0.67328 0.65820 0.28861 0.37647 0.19858
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1334
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-0.94918 -1.09353 -0.88094 -0.51772 0.10892 1.12433 2.25381 3.33302
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1335
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2.38527 1.24435 0.47731 -0.27468 -0.92392 -0.73854 0.62725 0.76038
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|
1336
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0.86756 0.93678 0.99157 1.26267 0.40698 -0.06675 -0.28978 -0.57344
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1337
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-1.55826 -1.71934 -0.87065 -0.80793 0.11462 1.20435 2.36674 2.85621
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1338
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2.50426 1.35577 0.89560 -0.29658 -0.31092 -0.83895 -1.29321 -0.66979
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1339
|
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0.16650 0.68020 1.64189 0.50936 -0.05755 -0.64713 -0.91307 -1.12834
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|
1340
|
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%FLAG CMAP_INDEX
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|
1341
|
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%FORMAT(6I8)
|
|
1342
|
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8 10 12 27 29 4
|
|
1343
|
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27 29 31 51 53 5
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|
1344
|
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51 53 55 58 60 1
|
|
1345
|
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58 60 62 68 70 2
|
|
1346
|
+
68 70 72 82 84 3
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