Changeset 2034f3 for tests/regression/Molecules/Copy/post/tensid.data
- Timestamp:
- Apr 5, 2012, 3:55:48 PM (13 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- 259887
- Parents:
- 3d0892
- git-author:
- Frederik Heber <heber@…> (03/27/12 12:37:05)
- git-committer:
- Frederik Heber <heber@…> (04/05/12 15:55:48)
- File:
-
- 1 edited
-
tests/regression/Molecules/Copy/post/tensid.data (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/Copy/post/tensid.data
r3d0892 r2034f3 1 1 # ATOMDATA Id name resName chainID x=3 type neighbors=4 charge 2 2 # Box 20 0 0 0 20 0 0 0 20 3 1 NA SLES 1 32.397 35.231 26.737 NA 0 0 0 0 1 .000000e+004 2 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.33 0000e+005 3 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 - 2.800000e-016 4 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 - 6.500000e-017 5 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 - 6.500000e-018 6 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 - 6.500000e-019 7 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 - 1.100000e-0110 8 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 9.000000e-0211 9 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 9.000000e-0212 10 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 - 1.000000e-0213 11 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 9.000000e-0214 12 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 9.000000e-0215 13 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 - 3.400000e-0116 14 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 - 1.000000e-0217 15 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 9.000000e-0218 16 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 9.000000e-0219 17 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 - 1.000000e-0220 18 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 9.000000e-0221 19 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 9.000000e-0222 20 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 - 3.400000e-0123 21 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 - 1.800000e-0124 22 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 9.000000e-0225 23 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 9.000000e-0226 24 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 - 1.800000e-0127 25 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 9.000000e-0228 26 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 9.000000e-0229 27 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 - 1.800000e-0130 28 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 9.000000e-0231 29 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 9.000000e-0232 30 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 - 1.800000e-0133 31 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 9.000000e-0234 32 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 9.000000e-0235 33 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 - 1.800000e-0136 34 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 9.000000e-0237 35 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 9.000000e-0238 36 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 - 1.800000e-0139 37 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 9.000000e-0240 38 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 9.000000e-0241 39 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 - 1.800000e-0142 40 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 9.000000e-0243 41 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 9.000000e-0244 42 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 - 1.800000e-0145 43 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 9.000000e-0246 44 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 9.000000e-0247 45 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 - 1.800000e-0148 46 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 9.000000e-0249 47 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 9.000000e-0250 48 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 - 1.800000e-0151 49 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 9.000000e-0252 50 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 9.000000e-0253 51 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 - 1.800000e-0154 52 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 9.000000e-0255 53 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 9.000000e-0256 54 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 - 2.700000e-0157 55 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 9.000000e-0258 56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 9.000000e-0259 57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 9.000000e-0260 58 NA SLES 1 7.15637 10.1281 11.2412 NA 0 0 0 0 1 .000000e+0061 59 S SLES 1 6.04137 8.77709 13.7122 SL 60 61 62 63 1.33 0000e+0062 60 OS1 SLES 1 5.54737 7.96909 12.5842 OSL 59 64 0 0 - 2.800000e-0163 61 OS2 SLES 1 5.43337 9.96809 13.1622 O2L 59 0 0 0 - 6.500000e-0164 62 OS3 SLES 1 7.41137 8.54909 13.3142 O2L 59 0 0 0 - 6.500000e-0165 63 OS4 SLES 1 5.52037 8.18109 14.9102 O2L 59 0 0 0 - 6.500000e-0166 64 C2 SLES 1 4.77737 6.83509 12.6322 CC32A 60 65 66 67 - 1.100000e-0167 65 H2A SLES 1 3.79237 7.04409 13.1272 HCA2 64 0 0 0 9.000000e-0268 66 H2B SLES 1 5.30937 6.01209 13.1792 HCA2 64 0 0 0 9.000000e-0269 67 C1 SLES 1 4.59937 6.50209 11.1352 CC32A 64 68 69 70 - 1.000000e-0270 68 H1B SLES 1 4.09637 7.34509 10.5942 HCA2 67 0 0 0 9.000000e-0271 69 H1A SLES 1 5.58737 6.30509 10.6512 HCA2 67 0 0 0 9.000000e-0272 70 O1 SLES 1 3.84637 5.38709 10.7832 OC30A 67 71 0 0 - 3.400000e-0173 71 C2 SLES 1 3.26237 4.62409 11.8232 CC32A 70 72 73 74 - 1.000000e-0274 72 H2A SLES 1 2.56337 5.26309 12.4352 HCA2 71 0 0 0 9.000000e-0275 73 H2B SLES 1 4.04037 4.20309 12.5022 HCA2 71 0 0 0 9.000000e-0276 74 C1 SLES 1 2.54537 3.79409 10.6972 CC32A 71 75 76 77 - 1.000000e-0277 75 H1B SLES 1 1.56537 4.09409 11.0912 HCA2 74 0 0 0 9.000000e-0278 76 H1A SLES 1 3.22037 2.97309 11.1362 HCA2 74 0 0 0 9.000000e-0279 77 O1 SLES 1 2.06837 2.69009 9.97225 OC30A 74 78 0 0 - 3.400000e-0180 78 C1 SLES 1 1.23837 1.75409 10.6452 CTL2 77 79 80 81 - 1.800000e-0181 79 H11 SLES 1 0.398368 2.18809 11.2562 HAL2 78 0 0 0 9.000000e-0282 80 H12 SLES 1 1.84837 1.11609 11.3332 HAL2 78 0 0 0 9.000000e-0283 81 C2 SLES 1 0.718368 0.976088 9.43725 CTL2 78 82 83 84 - 1.800000e-0184 82 H21 SLES 1 0.0583684 1.58009 8.76925 HAL2 81 0 0 0 9.000000e-0285 83 H22 SLES 1 1.53437 0.520088 8.82525 HAL2 81 0 0 0 9.000000e-0286 84 C3 SLES 1 -0.0746316 -0.102912 10.0562 CTL2 81 85 86 87 - 1.800000e-0187 85 H31 SLES 1 -0.866632 0.427088 10.6522 HAL2 84 0 0 0 9.000000e-0288 86 H32 SLES 1 0.652368 -0.656912 10.7122 HAL2 84 0 0 0 9.000000e-0289 87 C4 SLES 1 -0.770632 -1.12991 9.22325 CTL2 84 88 89 90 - 1.800000e-0190 88 H41 SLES 1 -1.51963 -0.659912 8.53925 HAL2 87 0 0 0 9.000000e-0291 89 H42 SLES 1 -0.0476316 -1.70591 8.59925 HAL2 87 0 0 0 9.000000e-0292 90 C5 SLES 1 -1.39563 -1.94391 10.3642 CTL2 87 91 92 93 - 1.800000e-0193 91 H51 SLES 1 -2.05363 -1.29191 10.9982 HAL2 90 0 0 0 9.000000e-0294 92 H52 SLES 1 -0.599632 -2.32591 11.0562 HAL2 90 0 0 0 9.000000e-0295 93 C6 SLES 1 -2.20763 -3.10691 9.98825 CTL2 90 94 95 96 - 1.800000e-0196 94 H61 SLES 1 -3.21563 -2.95191 10.4602 HAL2 93 0 0 0 9.000000e-0297 95 H62 SLES 1 -1.75763 -3.98891 10.5182 HAL2 93 0 0 0 9.000000e-0298 96 C7 SLES 1 -2.35263 -3.39591 8.48925 CTL2 93 97 98 99 - 1.800000e-0199 97 H71 SLES 1 -2.86763 -2.58691 7.91925 HAL2 96 0 0 0 9.000000e-02100 98 H72 SLES 1 -1.39163 -3.63691 7.97825 HAL2 96 0 0 0 9.000000e-02101 99 C8 SLES 1 -3.21563 -4.60291 8.56625 CTL2 96 100 101 102 - 1.800000e-01102 100 H81 SLES 1 -4.15063 -4.28991 9.11025 HAL2 99 0 0 0 9.000000e-02103 101 H82 SLES 1 -2.64263 -5.36191 9.17125 HAL2 99 0 0 0 9.000000e-02104 102 C9 SLES 1 -3.65763 -5.29491 7.32425 CTL2 99 103 104 105 - 1.800000e-01105 103 H91 SLES 1 -4.25363 -4.60191 6.68925 HAL2 102 0 0 0 9.000000e-02106 104 H92 SLES 1 -2.77463 -5.65391 6.74925 HAL2 102 0 0 0 9.000000e-02107 105 C10 SLES 1 -4.48763 -6.42791 7.92425 CTL2 102 106 107 108 - 1.800000e-01108 106 H10 SLES 1 -5.31663 -6.00291 8.55225 HAL2 105 0 0 0 9.000000e-02109 107 H10 SLES 1 -3.84863 -7.04691 8.61125 HAL2 105 0 0 0 9.000000e-02110 108 C11 SLES 1 -5.10663 -7.35491 6.92925 CTL2 105 109 110 111 - 1.800000e-01111 109 H11 SLES 1 -5.75663 -6.74091 6.26325 HAL2 108 0 0 0 9.000000e-02112 110 H11 SLES 1 -4.27963 -7.79091 6.32225 HAL2 108 0 0 0 9.000000e-02113 111 C12 SLES 1 -5.90363 -8.43291 7.66925 CTL3 108 112 113 114 - 2.700000e-01114 112 H12 SLES 1 -6.97263 -8.37591 7.38625 HAL3 111 0 0 0 9.000000e-02115 113 H12 SLES 1 -5.48563 -9.43391 7.44625 HAL3 111 0 0 0 9.000000e-02116 114 H12 SLES 1 -5.85963 -8.30891 8.77925 HAL3 111 0 0 0 9.000000e-023 1 NA SLES 1 32.397 35.231 26.737 NA 0 0 0 0 1 4 2 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.33 5 3 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 -0.28 6 4 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 -0.65 7 5 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 -0.65 8 6 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 -0.65 9 7 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 -0.11 10 8 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 0.09 11 9 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 0.09 12 10 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 -0.01 13 11 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 0.09 14 12 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 0.09 15 13 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 -0.34 16 14 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 -0.01 17 15 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 0.09 18 16 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 0.09 19 17 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 -0.01 20 18 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 0.09 21 19 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 0.09 22 20 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 -0.34 23 21 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 -0.18 24 22 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 0.09 25 23 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 0.09 26 24 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 -0.18 27 25 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 0.09 28 26 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 0.09 29 27 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 -0.18 30 28 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 0.09 31 29 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 0.09 32 30 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 -0.18 33 31 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 0.09 34 32 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 0.09 35 33 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 -0.18 36 34 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 0.09 37 35 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 0.09 38 36 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 -0.18 39 37 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 0.09 40 38 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 0.09 41 39 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 -0.18 42 40 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 0.09 43 41 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 0.09 44 42 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 -0.18 45 43 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 0.09 46 44 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 0.09 47 45 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 -0.18 48 46 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 0.09 49 47 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 0.09 50 48 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 -0.18 51 49 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 0.09 52 50 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 0.09 53 51 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 -0.18 54 52 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 0.09 55 53 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 0.09 56 54 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 -0.27 57 55 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 0.09 58 56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 0.09 59 57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 0.09 60 58 NA SLES 1 7.15637 10.1281 11.2412 NA 0 0 0 0 1 61 59 S SLES 1 6.04137 8.77709 13.7122 SL 60 61 62 63 1.33 62 60 OS1 SLES 1 5.54737 7.96909 12.5842 OSL 59 64 0 0 -0.28 63 61 OS2 SLES 1 5.43337 9.96809 13.1622 O2L 59 0 0 0 -0.65 64 62 OS3 SLES 1 7.41137 8.54909 13.3142 O2L 59 0 0 0 -0.65 65 63 OS4 SLES 1 5.52037 8.18109 14.9102 O2L 59 0 0 0 -0.65 66 64 C2 SLES 1 4.77737 6.83509 12.6322 CC32A 60 65 66 67 -0.11 67 65 H2A SLES 1 3.79237 7.04409 13.1272 HCA2 64 0 0 0 0.09 68 66 H2B SLES 1 5.30937 6.01209 13.1792 HCA2 64 0 0 0 0.09 69 67 C1 SLES 1 4.59937 6.50209 11.1352 CC32A 64 68 69 70 -0.01 70 68 H1B SLES 1 4.09637 7.34509 10.5942 HCA2 67 0 0 0 0.09 71 69 H1A SLES 1 5.58737 6.30509 10.6512 HCA2 67 0 0 0 0.09 72 70 O1 SLES 1 3.84637 5.38709 10.7832 OC30A 67 71 0 0 -0.34 73 71 C2 SLES 1 3.26237 4.62409 11.8232 CC32A 70 72 73 74 -0.01 74 72 H2A SLES 1 2.56337 5.26309 12.4352 HCA2 71 0 0 0 0.09 75 73 H2B SLES 1 4.04037 4.20309 12.5022 HCA2 71 0 0 0 0.09 76 74 C1 SLES 1 2.54537 3.79409 10.6972 CC32A 71 75 76 77 -0.01 77 75 H1B SLES 1 1.56537 4.09409 11.0912 HCA2 74 0 0 0 0.09 78 76 H1A SLES 1 3.22037 2.97309 11.1362 HCA2 74 0 0 0 0.09 79 77 O1 SLES 1 2.06837 2.69009 9.97225 OC30A 74 78 0 0 -0.34 80 78 C1 SLES 1 1.23837 1.75409 10.6452 CTL2 77 79 80 81 -0.18 81 79 H11 SLES 1 0.398368 2.18809 11.2562 HAL2 78 0 0 0 0.09 82 80 H12 SLES 1 1.84837 1.11609 11.3332 HAL2 78 0 0 0 0.09 83 81 C2 SLES 1 0.718368 0.976088 9.43725 CTL2 78 82 83 84 -0.18 84 82 H21 SLES 1 0.0583684 1.58009 8.76925 HAL2 81 0 0 0 0.09 85 83 H22 SLES 1 1.53437 0.520088 8.82525 HAL2 81 0 0 0 0.09 86 84 C3 SLES 1 -0.0746316 -0.102912 10.0562 CTL2 81 85 86 87 -0.18 87 85 H31 SLES 1 -0.866632 0.427088 10.6522 HAL2 84 0 0 0 0.09 88 86 H32 SLES 1 0.652368 -0.656912 10.7122 HAL2 84 0 0 0 0.09 89 87 C4 SLES 1 -0.770632 -1.12991 9.22325 CTL2 84 88 89 90 -0.18 90 88 H41 SLES 1 -1.51963 -0.659912 8.53925 HAL2 87 0 0 0 0.09 91 89 H42 SLES 1 -0.0476316 -1.70591 8.59925 HAL2 87 0 0 0 0.09 92 90 C5 SLES 1 -1.39563 -1.94391 10.3642 CTL2 87 91 92 93 -0.18 93 91 H51 SLES 1 -2.05363 -1.29191 10.9982 HAL2 90 0 0 0 0.09 94 92 H52 SLES 1 -0.599632 -2.32591 11.0562 HAL2 90 0 0 0 0.09 95 93 C6 SLES 1 -2.20763 -3.10691 9.98825 CTL2 90 94 95 96 -0.18 96 94 H61 SLES 1 -3.21563 -2.95191 10.4602 HAL2 93 0 0 0 0.09 97 95 H62 SLES 1 -1.75763 -3.98891 10.5182 HAL2 93 0 0 0 0.09 98 96 C7 SLES 1 -2.35263 -3.39591 8.48925 CTL2 93 97 98 99 -0.18 99 97 H71 SLES 1 -2.86763 -2.58691 7.91925 HAL2 96 0 0 0 0.09 100 98 H72 SLES 1 -1.39163 -3.63691 7.97825 HAL2 96 0 0 0 0.09 101 99 C8 SLES 1 -3.21563 -4.60291 8.56625 CTL2 96 100 101 102 -0.18 102 100 H81 SLES 1 -4.15063 -4.28991 9.11025 HAL2 99 0 0 0 0.09 103 101 H82 SLES 1 -2.64263 -5.36191 9.17125 HAL2 99 0 0 0 0.09 104 102 C9 SLES 1 -3.65763 -5.29491 7.32425 CTL2 99 103 104 105 -0.18 105 103 H91 SLES 1 -4.25363 -4.60191 6.68925 HAL2 102 0 0 0 0.09 106 104 H92 SLES 1 -2.77463 -5.65391 6.74925 HAL2 102 0 0 0 0.09 107 105 C10 SLES 1 -4.48763 -6.42791 7.92425 CTL2 102 106 107 108 -0.18 108 106 H10 SLES 1 -5.31663 -6.00291 8.55225 HAL2 105 0 0 0 0.09 109 107 H10 SLES 1 -3.84863 -7.04691 8.61125 HAL2 105 0 0 0 0.09 110 108 C11 SLES 1 -5.10663 -7.35491 6.92925 CTL2 105 109 110 111 -0.18 111 109 H11 SLES 1 -5.75663 -6.74091 6.26325 HAL2 108 0 0 0 0.09 112 110 H11 SLES 1 -4.27963 -7.79091 6.32225 HAL2 108 0 0 0 0.09 113 111 C12 SLES 1 -5.90363 -8.43291 7.66925 CTL3 108 112 113 114 -0.27 114 112 H12 SLES 1 -6.97263 -8.37591 7.38625 HAL3 111 0 0 0 0.09 115 113 H12 SLES 1 -5.48563 -9.43391 7.44625 HAL3 111 0 0 0 0.09 116 114 H12 SLES 1 -5.85963 -8.30891 8.77925 HAL3 111 0 0 0 0.09
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