source: tests/regression/Analysis/SurfaceCorrelation/pre/test.conf@ a19b4f

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
Last change on this file since a19b4f was ad28ef, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Analysis.

  • all numbered test cases now have meaningful names.
  • PairCorrelation range test split off (needs its own directory anyway).
  • Property mode set to 100644
File size: 47.2 KB
RevLine 
[ef2b39]1# ParallelCarParinello - main configuration file - created with molecuilder
2
3mainname pcp # programm name (for runtime files)
4defaultpath not specified # where to put files during runtime
5pseudopotpath not specified # where to find pseudopotentials
6
7ProcPEGamma 8 # for parallel computing: share constants
8ProcPEPsi 1 # for parallel computing: share wave functions
9DoOutVis 0 # Output data for OpenDX
10DoOutMes 1 # Output data for measurements
11DoOutOrbitals 0 # Output all Orbitals
12DoOutCurr 0 # Ouput current density for OpenDx
13DoOutNICS 0 # Output Nucleus independent current shieldings
14DoPerturbation 0 # Do perturbation calculate and determine susceptibility and shielding
15DoFullCurrent 0 # Do full perturbation
16DoConstrainedMD 0 # Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
17Thermostat Berendsen 2.5 # Which Thermostat and its parameters to use in MD case.
18CommonWannier 0 # Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
19SawtoothStart 0.01 # Absolute value for smooth transition at cell border
20VectorPlane 0 # Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
21VectorCut 0 # Cut plane axis value
22AddGramSch 1 # Additional GramSchmidtOrtogonalization to be safe
23Seed 1 # initial value for random seed for Psi coefficients
24
25MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps
26Deltat 0.01 # time per MD step
27OutVisStep 10 # Output visual data every ...th step
28OutSrcStep 5 # Output "restart" data every ..th step
29TargetTemp 0.000950045 # Target temperature
30MaxPsiStep 0 # number of Minimisation steps per state (0 - default)
31EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals
32
33# Values specifying when to stop
34MaxMinStep 100 # Maximum number of steps
35RelEpsTotalE 1e-07 # relative change in total energy
36RelEpsKineticE 1e-05 # relative change in kinetic energy
37MaxMinStopStep 0 # check every ..th steps
38MaxMinGapStopStep 0 # check every ..th steps
39
40# Values specifying when to stop for INIT, otherwise same as above
41MaxInitMinStep 100 # Maximum number of steps
42InitRelEpsTotalE 1e-05 # relative change in total energy
43InitRelEpsKineticE 0.0001 # relative change in kinetic energy
44InitMaxMinStopStep 0 # check every ..th steps
45InitMaxMinGapStopStep 0 # check every ..th steps
46
47BoxLength # (Length of a unit cell)
4825
490 25
500 0 25
51
52ECut 128 # energy cutoff for discretization in Hartrees
53MaxLevel 5 # number of different levels in the code, >=2
54Level0Factor 2 # factor by which node number increases from S to 0 level
55RiemannTensor 0 # (Use metric)
56PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown
57MaxPsiDouble 0 # here: specifying both maximum number of SpinUp- and -Down-states
58PsiMaxNoUp 0 # here: specifying maximum number of SpinUp-states
59PsiMaxNoDown 0 # here: specifying maximum number of SpinDown-states
60AddPsis 0 # Additional unoccupied Psis for bandgap determination
61
62RCut 20 # R-cut for the ewald summation
63StructOpt 0 # Do structure optimization beforehand
64IsAngstroem 1 # 0 - Bohr, 1 - Angstroem
65RelativeCoord 0 # whether ion coordinates are relative (1) or absolute (0)
66MaxTypes 3 # maximum number of different ion types
67
68# Ion type data (PP = PseudoPotential, Z = atomic number)
69#Ion_TypeNr. Amount Z RGauss L_Max(PP)L_Loc(PP)IonMass # chemical name, symbol
70Ion_Type1 418 1 1.0 3 3 1.00800000000 Hydrogen H
71Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C
72Ion_Type3 205 8 1.0 3 3 15.99900000000 Oxygen O
73#Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
74Ion_Type2_1 13.129055911 9.787325879 9.993813099 0 # molecule nr 0
75Ion_Type2_2 11.880055911 10.670325879 9.993813099 0 # molecule nr 1
76Ion_Type2_3 10.631055911 9.787325879 9.993813099 0 # molecule nr 2
77Ion_Type1_1 13.129055911 9.158325879 9.103813099 0 # molecule nr 3
78Ion_Type1_2 13.129055911 9.158325879 10.883813099 0 # molecule nr 4
79Ion_Type1_3 14.019055911 10.416325879 9.993813099 0 # molecule nr 5
80Ion_Type1_4 11.880055911 11.300325879 9.103813099 0 # molecule nr 6
81Ion_Type1_5 11.880055911 11.300325879 10.883813099 0 # molecule nr 7
82Ion_Type1_6 9.741055911 10.416325879 9.993813099 0 # molecule nr 8
83Ion_Type1_7 10.631055911 9.158325879 9.103813099 0 # molecule nr 9
84Ion_Type1_8 10.631055911 9.158325879 10.883813099 0 # molecule nr 10
85Ion_Type3_1 4.712055911 4.678325879 4.643813099 0 # molecule nr 11
86Ion_Type1_9 3.918055911 4.391325879 4.189813099 0 # molecule nr 12
87Ion_Type1_10 5.342055911 4.866325879 3.945813099 0 # molecule nr 13
88Ion_Type3_2 7.812055911 4.678325879 4.643813099 0 # molecule nr 14
89Ion_Type1_11 8.175055911 3.859325879 4.983813099 0 # molecule nr 15
90Ion_Type1_12 6.888055911 4.661325879 4.895813099 0 # molecule nr 16
91Ion_Type3_3 10.912055911 4.678325879 4.643813099 0 # molecule nr 17
92Ion_Type1_13 11.666055911 4.089325879 4.698813099 0 # molecule nr 18
93Ion_Type1_14 10.147055911 4.111325879 4.751813099 0 # molecule nr 19
94Ion_Type3_4 14.012055911 4.678325879 4.643813099 0 # molecule nr 20
95Ion_Type1_15 13.191055911 5.063325879 4.333813099 0 # molecule nr 21
96Ion_Type1_16 13.821055911 3.745325879 4.753813099 0 # molecule nr 22
97Ion_Type3_5 17.112055911 4.678325879 4.643813099 0 # molecule nr 23
98Ion_Type1_17 16.356055911 4.753325879 4.059813099 0 # molecule nr 24
99Ion_Type1_18 17.869055911 4.603325879 4.059813099 0 # molecule nr 25
100Ion_Type3_6 20.212055911 4.678325879 4.643813099 0 # molecule nr 26
101Ion_Type1_19 19.767055911 3.850325879 4.830813099 0 # molecule nr 27
102Ion_Type1_20 20.743055911 4.503325879 3.865813099 0 # molecule nr 28
103Ion_Type3_7 4.712055911 7.778325879 4.643813099 0 # molecule nr 29
104Ion_Type1_21 4.848055911 8.717325879 4.779813099 0 # molecule nr 30
105Ion_Type1_22 4.224055911 7.716325879 3.820813099 0 # molecule nr 31
106Ion_Type3_8 7.812055911 7.778325879 4.643813099 0 # molecule nr 32
107Ion_Type1_23 7.796055911 6.899325879 5.026813099 0 # molecule nr 33
108Ion_Type1_24 8.408055911 8.279325879 5.202813099 0 # molecule nr 34
109Ion_Type3_9 10.912055911 7.778325879 4.643813099 0 # molecule nr 35
110Ion_Type1_25 11.766055911 7.342325879 4.660813099 0 # molecule nr 36
111Ion_Type1_26 10.960055911 8.386325879 3.903813099 0 # molecule nr 37
112Ion_Type3_10 14.012055911 7.778325879 4.643813099 0 # molecule nr 38
113Ion_Type1_27 13.569055911 8.375325879 4.038813099 0 # molecule nr 39
114Ion_Type1_28 14.453055911 7.139325879 4.081813099 0 # molecule nr 40
115Ion_Type3_11 17.112055911 7.778325879 4.643813099 0 # molecule nr 41
116Ion_Type1_29 17.271055911 6.833325879 4.640813099 0 # molecule nr 42
117Ion_Type1_30 17.658055911 8.118325879 5.354813099 0 # molecule nr 43
118Ion_Type3_12 20.212055911 7.778325879 4.643813099 0 # molecule nr 44
119Ion_Type1_31 20.207055911 8.093325879 5.548813099 0 # molecule nr 45
120Ion_Type1_32 19.348055911 8.007325879 4.297813099 0 # molecule nr 46
121Ion_Type3_13 4.712055911 10.878325879 4.643813099 0 # molecule nr 47
122Ion_Type1_33 5.158055911 11.711325879 4.804813099 0 # molecule nr 48
123Ion_Type1_34 3.778055911 11.083325879 4.701813099 0 # molecule nr 49
124Ion_Type3_14 7.812055911 10.878325879 4.643813099 0 # molecule nr 50
125Ion_Type1_35 8.481055911 10.513325879 4.062813099 0 # molecule nr 51
126Ion_Type1_36 7.394055911 11.572325879 4.132813099 0 # molecule nr 52
127Ion_Type3_15 10.912055911 10.878325879 4.643813099 0 # molecule nr 53
128Ion_Type1_37 11.090055911 11.636325879 5.201813099 0 # molecule nr 54
129Ion_Type1_38 10.724055911 11.247325879 3.779813099 0 # molecule nr 55
130Ion_Type3_16 14.012055911 10.878325879 4.643813099 0 # molecule nr 56
131Ion_Type1_39 13.086055911 10.640325879 4.703813099 0 # molecule nr 57
132Ion_Type1_40 14.204055911 11.334325879 5.464813099 0 # molecule nr 58
133Ion_Type3_17 17.112055911 10.878325879 4.643813099 0 # molecule nr 59
134Ion_Type1_41 16.256055911 10.644325879 4.281813099 0 # molecule nr 60
135Ion_Type1_42 17.269055911 10.237325879 5.338813099 0 # molecule nr 61
136Ion_Type3_18 20.212055911 10.878325879 4.643813099 0 # molecule nr 62
137Ion_Type1_43 20.355055911 11.271325879 5.505813099 0 # molecule nr 63
138Ion_Type1_44 19.288055911 10.623325879 4.638813099 0 # molecule nr 64
139Ion_Type3_19 4.712055911 13.978325879 4.643813099 0 # molecule nr 65
140Ion_Type1_45 5.047055911 14.782325879 5.043813099 0 # molecule nr 66
141Ion_Type1_46 4.564055911 13.380325879 5.378813099 0 # molecule nr 67
142Ion_Type3_20 7.812055911 13.978325879 4.643813099 0 # molecule nr 68
143Ion_Type1_47 8.047055911 13.382325879 3.930813099 0 # molecule nr 69
144Ion_Type1_48 7.501055911 14.773325879 4.207813099 0 # molecule nr 70
145Ion_Type3_21 10.912055911 13.978325879 4.643813099 0 # molecule nr 71
146Ion_Type1_49 10.056055911 13.549325879 4.604813099 0 # molecule nr 72
147Ion_Type1_50 11.080055911 14.276325879 3.748813099 0 # molecule nr 73
148Ion_Type3_22 14.012055911 13.978325879 4.643813099 0 # molecule nr 74
149Ion_Type1_51 14.438055911 13.634325879 3.857813099 0 # molecule nr 75
150Ion_Type1_52 13.811055911 13.205325879 5.173813099 0 # molecule nr 76
151Ion_Type3_23 17.112055911 13.978325879 4.643813099 0 # molecule nr 77
152Ion_Type1_53 16.943055911 14.221325879 3.731813099 0 # molecule nr 78
153Ion_Type1_54 17.999055911 14.293325879 4.822813099 0 # molecule nr 79
154Ion_Type3_24 20.212055911 13.978325879 4.643813099 0 # molecule nr 80
155Ion_Type1_55 20.552055911 13.539325879 3.862813099 0 # molecule nr 81
156Ion_Type1_56 19.991055911 13.269325879 5.249813099 0 # molecule nr 82
157Ion_Type3_25 4.712055911 17.078325879 4.643813099 0 # molecule nr 83
158Ion_Type1_57 3.808055911 17.386325879 4.565813099 0 # molecule nr 84
159Ion_Type1_58 5.011055911 16.959325879 3.740813099 0 # molecule nr 85
160Ion_Type3_26 7.812055911 17.078325879 4.643813099 0 # molecule nr 86
161Ion_Type1_59 8.047055911 16.344325879 5.213813099 0 # molecule nr 87
162Ion_Type1_60 7.470055911 17.750325879 5.234813099 0 # molecule nr 88
163Ion_Type3_27 10.912055911 17.078325879 4.643813099 0 # molecule nr 89
164Ion_Type1_61 11.093055911 16.137325879 4.638813099 0 # molecule nr 90
165Ion_Type1_62 10.501055911 17.246325879 5.492813099 0 # molecule nr 91
166Ion_Type3_28 14.012055911 17.078325879 4.643813099 0 # molecule nr 92
167Ion_Type1_63 13.325055911 16.779325879 4.045813099 0 # molecule nr 93
168Ion_Type1_64 13.659055911 16.925325879 5.521813099 0 # molecule nr 94
169Ion_Type3_29 17.112055911 17.078325879 4.643813099 0 # molecule nr 95
170Ion_Type1_65 16.446055911 17.266325879 3.980813099 0 # molecule nr 96
171Ion_Type1_66 17.825055911 16.653325879 4.163813099 0 # molecule nr 97
172Ion_Type3_30 20.212055911 17.078325879 4.643813099 0 # molecule nr 98
173Ion_Type1_67 20.791055911 16.901325879 5.386813099 0 # molecule nr 99
174Ion_Type1_68 19.325055911 16.953325879 4.985813099 0 # molecule nr 100
175Ion_Type3_31 4.712055911 20.178325879 4.643813099 0 # molecule nr 101
176Ion_Type1_69 5.377055911 20.135325879 3.954813099 0 # molecule nr 102
177Ion_Type1_70 4.057055911 19.524325879 4.395813099 0 # molecule nr 103
178Ion_Type3_32 7.812055911 20.178325879 4.643813099 0 # molecule nr 104
179Ion_Type1_71 8.144055911 20.094325879 5.538813099 0 # molecule nr 105
180Ion_Type1_72 8.551055911 19.937325879 4.082813099 0 # molecule nr 106
181Ion_Type3_33 10.912055911 20.178325879 4.643813099 0 # molecule nr 107
182Ion_Type1_73 10.497055911 20.644325879 5.370813099 0 # molecule nr 108
183Ion_Type1_74 11.529055911 20.807325879 4.267813099 0 # molecule nr 109
184Ion_Type3_34 14.012055911 20.178325879 4.643813099 0 # molecule nr 110
185Ion_Type1_75 13.188055911 20.471325879 5.035813099 0 # molecule nr 111
186Ion_Type1_76 14.592055911 20.007325879 5.386813099 0 # molecule nr 112
187Ion_Type3_35 17.112055911 20.178325879 4.643813099 0 # molecule nr 113
188Ion_Type1_77 16.790055911 20.064325879 5.538813099 0 # molecule nr 114
189Ion_Type1_78 16.966055911 19.331325879 4.218813099 0 # molecule nr 115
190Ion_Type3_36 20.212055911 20.178325879 4.643813099 0 # molecule nr 116
191Ion_Type1_79 19.649055911 19.601325879 4.125813099 0 # molecule nr 117
192Ion_Type1_80 20.934055911 19.620325879 4.936813099 0 # molecule nr 118
193Ion_Type3_37 4.712055911 4.678325879 7.743813099 0 # molecule nr 119
194Ion_Type1_81 3.930055911 4.142325879 7.887813099 0 # molecule nr 120
195Ion_Type1_82 4.479055911 5.548325879 8.072813099 0 # molecule nr 121
196Ion_Type3_38 7.812055911 4.678325879 7.743813099 0 # molecule nr 122
197Ion_Type1_83 7.412055911 4.536325879 6.884813099 0 # molecule nr 123
198Ion_Type1_84 8.137055911 3.817325879 8.009813099 0 # molecule nr 124
199Ion_Type3_39 10.912055911 4.678325879 7.743813099 0 # molecule nr 125
200Ion_Type1_85 10.577055911 5.494325879 8.118813099 0 # molecule nr 126
201Ion_Type1_86 11.103055911 4.120325879 8.498813099 0 # molecule nr 127
202Ion_Type3_40 14.012055911 4.678325879 7.743813099 0 # molecule nr 128
203Ion_Type1_87 14.510055911 5.177325879 7.094813099 0 # molecule nr 129
204Ion_Type1_88 13.769055911 3.866325879 7.296813099 0 # molecule nr 130
205Ion_Type3_41 17.112055911 4.678325879 7.743813099 0 # molecule nr 131
206Ion_Type1_89 17.448055911 5.298325879 7.093813099 0 # molecule nr 132
207Ion_Type1_90 17.028055911 3.848325879 7.272813099 0 # molecule nr 133
208Ion_Type3_42 20.212055911 4.678325879 7.743813099 0 # molecule nr 134
209Ion_Type1_91 19.303055911 4.655325879 8.045813099 0 # molecule nr 135
210Ion_Type1_92 20.727055911 4.878325879 8.526813099 0 # molecule nr 136
211Ion_Type3_43 4.712055911 7.778325879 7.743813099 0 # molecule nr 137
212Ion_Type1_93 4.387055911 7.912325879 8.635813099 0 # molecule nr 138
213Ion_Type1_94 4.490055911 6.870325879 7.533813099 0 # molecule nr 139
214Ion_Type3_44 7.812055911 7.778325879 7.743813099 0 # molecule nr 140
215Ion_Type1_95 8.287055911 6.951325879 7.646813099 0 # molecule nr 141
216Ion_Type1_96 6.936055911 7.526325879 8.040813099 0 # molecule nr 142
217Ion_Type3_45 17.112055911 7.778325879 7.743813099 0 # molecule nr 143
218Ion_Type1_97 17.466055911 7.073325879 7.199813099 0 # molecule nr 144
219Ion_Type1_98 16.710055911 8.390325879 7.124813099 0 # molecule nr 145
220Ion_Type3_46 20.212055911 7.778325879 7.743813099 0 # molecule nr 146
221Ion_Type1_99 21.150055911 7.756325879 7.549813099 0 # molecule nr 147
222Ion_Type1_100 19.794055911 8.016325879 6.914813099 0 # molecule nr 148
223Ion_Type3_47 4.712055911 10.878325879 7.743813099 0 # molecule nr 149
224Ion_Type1_101 5.053055911 10.092325879 7.313813099 0 # molecule nr 150
225Ion_Type1_102 4.710055911 11.551325879 7.061813099 0 # molecule nr 151
226Ion_Type3_48 17.112055911 10.878325879 7.743813099 0 # molecule nr 152
227Ion_Type1_103 17.481055911 10.051325879 8.057813099 0 # molecule nr 153
228Ion_Type1_104 17.812055911 11.522325879 7.863813099 0 # molecule nr 154
229Ion_Type3_49 20.212055911 10.878325879 7.743813099 0 # molecule nr 155
230Ion_Type1_105 20.293055911 10.517325879 6.859813099 0 # molecule nr 156
231Ion_Type1_106 20.016055911 10.124325879 8.301813099 0 # molecule nr 157
232Ion_Type3_50 4.712055911 13.978325879 7.743813099 0 # molecule nr 158
233Ion_Type1_107 4.195055911 14.461325879 8.390813099 0 # molecule nr 159
234Ion_Type1_108 4.511055911 14.397325879 6.905813099 0 # molecule nr 160
235Ion_Type3_51 7.812055911 13.978325879 7.743813099 0 # molecule nr 161
236Ion_Type1_109 7.204055911 13.586325879 7.114813099 0 # molecule nr 162
237Ion_Type1_110 8.679055911 13.674325879 7.470813099 0 # molecule nr 163
238Ion_Type3_52 10.912055911 13.978325879 7.743813099 0 # molecule nr 164
239Ion_Type1_111 11.010055911 14.867325879 8.088813099 0 # molecule nr 165
240Ion_Type1_112 10.662055911 14.095325879 6.825813099 0 # molecule nr 166
241Ion_Type3_53 14.012055911 13.978325879 7.743813099 0 # molecule nr 167
242Ion_Type1_113 14.699055911 14.453325879 7.273813099 0 # molecule nr 168
243Ion_Type1_114 13.229055911 14.523325879 7.651813099 0 # molecule nr 169
244Ion_Type3_54 17.112055911 13.978325879 7.743813099 0 # molecule nr 170
245Ion_Type1_115 17.451055911 13.084325879 7.811813099 0 # molecule nr 171
246Ion_Type1_116 16.301055911 13.897325879 7.238813099 0 # molecule nr 172
247Ion_Type3_55 20.212055911 13.978325879 7.743813099 0 # molecule nr 173
248Ion_Type1_117 20.698055911 14.646325879 8.229813099 0 # molecule nr 174
249Ion_Type1_118 19.810055911 13.427325879 8.416813099 0 # molecule nr 175
250Ion_Type3_56 4.712055911 17.078325879 7.743813099 0 # molecule nr 176
251Ion_Type1_119 5.077055911 17.815325879 7.251813099 0 # molecule nr 177
252Ion_Type1_120 4.370055911 16.481325879 7.076813099 0 # molecule nr 178
253Ion_Type3_57 7.812055911 17.078325879 7.743813099 0 # molecule nr 179
254Ion_Type1_121 8.424055911 17.442325879 8.385813099 0 # molecule nr 180
255Ion_Type1_122 7.241055911 16.498325879 8.249813099 0 # molecule nr 181
256Ion_Type3_58 10.912055911 17.078325879 7.743813099 0 # molecule nr 182
257Ion_Type1_123 10.007055911 17.384325879 7.666813099 0 # molecule nr 183
258Ion_Type1_124 11.407055911 17.611325879 7.119813099 0 # molecule nr 184
259Ion_Type3_59 14.012055911 17.078325879 7.743813099 0 # molecule nr 185
260Ion_Type1_125 13.405055911 17.509325879 8.346813099 0 # molecule nr 186
261Ion_Type1_126 14.737055911 16.780325879 8.294813099 0 # molecule nr 187
262Ion_Type3_60 17.112055911 17.078325879 7.743813099 0 # molecule nr 188
263Ion_Type1_127 16.589055911 16.402325879 8.177813099 0 # molecule nr 189
264Ion_Type1_128 17.545055911 16.627325879 7.017813099 0 # molecule nr 190
265Ion_Type3_61 20.212055911 17.078325879 7.743813099 0 # molecule nr 191
266Ion_Type1_129 20.164055911 16.759325879 8.646813099 0 # molecule nr 192
267Ion_Type1_130 20.747055911 17.872325879 7.790813099 0 # molecule nr 193
268Ion_Type3_62 4.712055911 20.178325879 7.743813099 0 # molecule nr 194
269Ion_Type1_131 5.341055911 20.892325879 7.631813099 0 # molecule nr 195
270Ion_Type1_132 5.065055911 19.455325879 7.222813099 0 # molecule nr 196
271Ion_Type3_63 7.812055911 20.178325879 7.743813099 0 # molecule nr 197
272Ion_Type1_133 7.130055911 19.822325879 8.315813099 0 # molecule nr 198
273Ion_Type1_134 8.438055911 20.597325879 8.336813099 0 # molecule nr 199
274Ion_Type3_64 10.912055911 20.178325879 7.743813099 0 # molecule nr 200
275Ion_Type1_135 11.157055911 19.403325879 7.235813099 0 # molecule nr 201
276Ion_Type1_136 10.224055911 19.876325879 8.338813099 0 # molecule nr 202
277Ion_Type3_65 14.012055911 20.178325879 7.743813099 0 # molecule nr 203
278Ion_Type1_137 14.394055911 20.411325879 8.590813099 0 # molecule nr 204
279Ion_Type1_138 14.363055911 19.308325879 7.545813099 0 # molecule nr 205
280Ion_Type3_66 17.112055911 20.178325879 7.743813099 0 # molecule nr 206
281Ion_Type1_139 17.165055911 19.460325879 8.375813099 0 # molecule nr 207
282Ion_Type1_140 17.262055911 20.972325879 8.258813099 0 # molecule nr 208
283Ion_Type3_67 20.212055911 20.178325879 7.743813099 0 # molecule nr 209
284Ion_Type1_141 20.733055911 19.668325879 8.365813099 0 # molecule nr 210
285Ion_Type1_142 19.590055911 20.667325879 8.284813099 0 # molecule nr 211
286Ion_Type3_68 4.712055911 4.678325879 10.843813099 0 # molecule nr 212
287Ion_Type1_143 4.032055911 4.289325879 11.395813099 0 # molecule nr 213
288Ion_Type1_144 5.537055911 4.476325879 11.287813099 0 # molecule nr 214
289Ion_Type3_69 7.812055911 4.678325879 10.843813099 0 # molecule nr 215
290Ion_Type1_145 8.346055911 5.022325879 10.125813099 0 # molecule nr 216
291Ion_Type1_146 7.478055911 5.454325879 11.296813099 0 # molecule nr 217
292Ion_Type3_70 10.912055911 4.678325879 10.843813099 0 # molecule nr 218
293Ion_Type1_147 10.694055911 5.401325879 11.433813099 0 # molecule nr 219
294Ion_Type1_148 11.251055911 3.987325879 11.414813099 0 # molecule nr 220
295Ion_Type3_71 14.012055911 4.678325879 10.843813099 0 # molecule nr 221
296Ion_Type1_149 13.430055911 5.149325879 11.441813099 0 # molecule nr 222
297Ion_Type1_150 14.564055911 4.137325879 11.410813099 0 # molecule nr 223
298Ion_Type3_72 17.112055911 4.678325879 10.843813099 0 # molecule nr 224
299Ion_Type1_151 16.343055911 4.783325879 11.405813099 0 # molecule nr 225
300Ion_Type1_152 17.815055911 4.408325879 11.436813099 0 # molecule nr 226
301Ion_Type3_73 20.212055911 4.678325879 10.843813099 0 # molecule nr 227
302Ion_Type1_153 19.473055911 4.726325879 10.235813099 0 # molecule nr 228
303Ion_Type1_154 20.991055911 4.677325879 10.285813099 0 # molecule nr 229
304Ion_Type3_74 4.712055911 7.778325879 10.843813099 0 # molecule nr 230
305Ion_Type1_155 5.403055911 7.125325879 10.961813099 0 # molecule nr 231
306Ion_Type1_156 4.567055911 8.145325879 11.716813099 0 # molecule nr 232
307Ion_Type3_75 7.812055911 7.778325879 10.843813099 0 # molecule nr 233
308Ion_Type1_157 7.844055911 7.097325879 11.517813099 0 # molecule nr 234
309Ion_Type1_158 8.685055911 8.173325879 10.850813099 0 # molecule nr 235
310Ion_Type3_76 17.112055911 7.778325879 10.843813099 0 # molecule nr 236
311Ion_Type1_159 16.418055911 8.376325879 10.561813099 0 # molecule nr 237
312Ion_Type1_160 17.915055911 8.301325879 10.814813099 0 # molecule nr 238
313Ion_Type3_77 20.212055911 7.778325879 10.843813099 0 # molecule nr 239
314Ion_Type1_161 19.737055911 6.949325879 10.764813099 0 # molecule nr 240
315Ion_Type1_162 21.073055911 7.537325879 11.188813099 0 # molecule nr 241
316Ion_Type3_78 4.712055911 10.878325879 10.843813099 0 # molecule nr 242
317Ion_Type1_163 5.208055911 10.202325879 10.380813099 0 # molecule nr 243
318Ion_Type1_164 4.513055911 10.495325879 11.699813099 0 # molecule nr 244
319Ion_Type3_79 17.112055911 10.878325879 10.843813099 0 # molecule nr 245
320Ion_Type1_165 16.783055911 10.073325879 11.247813099 0 # molecule nr 246
321Ion_Type1_166 17.116055911 11.525325879 11.550813099 0 # molecule nr 247
322Ion_Type3_80 20.212055911 10.878325879 10.843813099 0 # molecule nr 248
323Ion_Type1_167 20.130055911 10.400325879 10.016813099 0 # molecule nr 249
324Ion_Type1_168 19.698055911 11.677325879 10.718813099 0 # molecule nr 250
325Ion_Type3_81 4.712055911 13.978325879 10.843813099 0 # molecule nr 251
326Ion_Type1_169 3.919055911 14.136325879 11.358813099 0 # molecule nr 252
327Ion_Type1_170 4.960055911 14.839325879 10.501813099 0 # molecule nr 253
328Ion_Type3_82 7.812055911 13.978325879 10.843813099 0 # molecule nr 254
329Ion_Type1_171 7.778055911 14.779325879 11.368813099 0 # molecule nr 255
330Ion_Type1_172 8.050055911 13.287325879 11.463813099 0 # molecule nr 256
331Ion_Type3_83 14.012055911 13.978325879 10.843813099 0 # molecule nr 257
332Ion_Type1_173 14.819055911 14.416325879 10.568813099 0 # molecule nr 258
333Ion_Type1_174 13.453055911 13.979325879 10.064813099 0 # molecule nr 259
334Ion_Type3_84 17.112055911 13.978325879 10.843813099 0 # molecule nr 260
335Ion_Type1_175 17.521055911 14.826325879 11.023813099 0 # molecule nr 261
336Ion_Type1_176 17.243055911 13.466325879 11.643813099 0 # molecule nr 262
337Ion_Type3_85 20.212055911 13.978325879 10.843813099 0 # molecule nr 263
338Ion_Type1_177 19.464055911 14.532325879 10.615813099 0 # molecule nr 264
339Ion_Type1_178 20.940055911 14.320325879 10.321813099 0 # molecule nr 265
340Ion_Type3_86 4.712055911 17.078325879 10.843813099 0 # molecule nr 266
341Ion_Type1_179 5.410055911 17.656325879 11.156813099 0 # molecule nr 267
342Ion_Type1_180 3.970055911 17.249325879 11.425813099 0 # molecule nr 268
343Ion_Type3_87 7.812055911 17.078325879 10.843813099 0 # molecule nr 269
344Ion_Type1_181 7.726055911 16.501325879 10.083813099 0 # molecule nr 270
345Ion_Type1_182 8.157055911 16.518325879 11.540813099 0 # molecule nr 271
346Ion_Type3_88 10.912055911 17.078325879 10.843813099 0 # molecule nr 272
347Ion_Type1_183 10.789055911 17.984325879 11.131813099 0 # molecule nr 273
348Ion_Type1_184 10.874055911 16.556325879 11.646813099 0 # molecule nr 274
349Ion_Type3_89 14.012055911 17.078325879 10.843813099 0 # molecule nr 275
350Ion_Type1_185 13.690055911 16.555325879 11.579813099 0 # molecule nr 276
351Ion_Type1_186 13.539055911 16.746325879 10.078813099 0 # molecule nr 277
352Ion_Type3_90 17.112055911 17.078325879 10.843813099 0 # molecule nr 278
353Ion_Type1_187 18.028055911 16.966325879 10.584813099 0 # molecule nr 279
354Ion_Type1_188 16.629055911 16.430325879 10.328813099 0 # molecule nr 280
355Ion_Type3_91 20.212055911 17.078325879 10.843813099 0 # molecule nr 281
356Ion_Type1_189 19.295055911 17.314325879 10.992813099 0 # molecule nr 282
357Ion_Type1_190 20.569055911 17.795325879 10.316813099 0 # molecule nr 283
358Ion_Type3_92 4.712055911 20.178325879 10.843813099 0 # molecule nr 284
359Ion_Type1_191 4.696055911 21.075325879 10.504813099 0 # molecule nr 285
360Ion_Type1_192 3.803055911 19.989325879 11.082813099 0 # molecule nr 286
361Ion_Type3_93 7.812055911 20.178325879 10.843813099 0 # molecule nr 287
362Ion_Type1_193 8.064055911 20.227325879 11.766813099 0 # molecule nr 288
363Ion_Type1_194 8.171055911 20.973325879 10.446813099 0 # molecule nr 289
364Ion_Type3_94 10.912055911 20.178325879 10.843813099 0 # molecule nr 290
365Ion_Type1_195 11.792055911 19.953325879 10.537813099 0 # molecule nr 291
366Ion_Type1_196 10.443055911 19.343325879 10.883813099 0 # molecule nr 292
367Ion_Type3_95 14.012055911 20.178325879 10.843813099 0 # molecule nr 293
368Ion_Type1_197 14.579055911 20.084325879 10.076813099 0 # molecule nr 294
369Ion_Type1_198 14.352055911 20.943325879 11.309813099 0 # molecule nr 295
370Ion_Type3_96 17.112055911 20.178325879 10.843813099 0 # molecule nr 296
371Ion_Type1_199 16.862055911 21.099325879 10.933813099 0 # molecule nr 297
372Ion_Type1_200 16.336055911 19.684325879 11.112813099 0 # molecule nr 298
373Ion_Type3_97 20.212055911 20.178325879 10.843813099 0 # molecule nr 299
374Ion_Type1_201 20.061055911 20.172325879 9.897813099 0 # molecule nr 300
375Ion_Type1_202 21.133055911 20.424325879 10.944813099 0 # molecule nr 301
376Ion_Type3_98 4.712055911 4.678325879 13.943813099 0 # molecule nr 302
377Ion_Type1_203 4.935055911 4.130325879 13.188813099 0 # molecule nr 303
378Ion_Type1_204 4.383055911 5.495325879 13.566813099 0 # molecule nr 304
379Ion_Type3_99 7.812055911 4.678325879 13.943813099 0 # molecule nr 305
380Ion_Type1_205 6.907055911 4.362325879 13.920813099 0 # molecule nr 306
381Ion_Type1_206 8.344055911 3.920325879 13.696813099 0 # molecule nr 307
382Ion_Type3_100 10.912055911 4.678325879 13.943813099 0 # molecule nr 308
383Ion_Type1_207 10.397055911 5.173325879 13.304813099 0 # molecule nr 309
384Ion_Type1_208 10.264055911 4.253325879 14.507813099 0 # molecule nr 310
385Ion_Type3_101 14.012055911 4.678325879 13.943813099 0 # molecule nr 311
386Ion_Type1_209 13.570055911 5.410325879 13.510813099 0 # molecule nr 312
387Ion_Type1_210 14.888055911 4.654325879 13.556813099 0 # molecule nr 313
388Ion_Type3_102 17.112055911 4.678325879 13.943813099 0 # molecule nr 314
389Ion_Type1_211 17.446055911 4.032325879 13.319813099 0 # molecule nr 315
390Ion_Type1_212 16.300055911 5.002325879 13.551813099 0 # molecule nr 316
391Ion_Type3_103 20.212055911 4.678325879 13.943813099 0 # molecule nr 317
392Ion_Type1_213 20.244055911 5.534325879 14.374813099 0 # molecule nr 318
393Ion_Type1_214 19.306055911 4.383325879 14.046813099 0 # molecule nr 319
394Ion_Type3_104 4.712055911 7.778325879 13.943813099 0 # molecule nr 320
395Ion_Type1_215 3.774055911 7.739325879 13.750813099 0 # molecule nr 321
396Ion_Type1_216 4.767055911 7.787325879 14.900813099 0 # molecule nr 322
397Ion_Type3_105 7.812055911 7.778325879 13.943813099 0 # molecule nr 323
398Ion_Type1_217 7.213055911 8.400325879 13.527813099 0 # molecule nr 324
399Ion_Type1_218 7.609055911 7.828325879 14.878813099 0 # molecule nr 325
400Ion_Type3_106 10.912055911 7.778325879 13.943813099 0 # molecule nr 326
401Ion_Type1_219 11.038055911 8.167325879 13.076813099 0 # molecule nr 327
402Ion_Type1_220 10.670055911 6.866325879 13.772813099 0 # molecule nr 328
403Ion_Type3_107 14.012055911 7.778325879 13.943813099 0 # molecule nr 329
404Ion_Type1_221 14.408055911 7.061325879 13.446813099 0 # molecule nr 330
405Ion_Type1_222 13.742055911 8.417325879 13.282813099 0 # molecule nr 331
406Ion_Type3_108 17.112055911 7.778325879 13.943813099 0 # molecule nr 332
407Ion_Type1_223 17.509055911 7.709325879 14.812813099 0 # molecule nr 333
408Ion_Type1_224 17.442055911 7.019325879 13.460813099 0 # molecule nr 334
409Ion_Type3_109 20.212055911 7.778325879 13.943813099 0 # molecule nr 335
410Ion_Type1_225 19.646055911 7.020325879 13.790813099 0 # molecule nr 336
411Ion_Type1_226 19.841055911 8.212325879 14.713813099 0 # molecule nr 337
412Ion_Type3_110 4.712055911 10.878325879 13.943813099 0 # molecule nr 338
413Ion_Type1_227 4.120055911 10.944325879 13.192813099 0 # molecule nr 339
414Ion_Type1_228 5.038055911 9.977325879 13.921813099 0 # molecule nr 340
415Ion_Type3_111 7.812055911 10.878325879 13.943813099 0 # molecule nr 341
416Ion_Type1_229 7.878055911 10.404325879 14.773813099 0 # molecule nr 342
417Ion_Type1_230 8.696055911 11.208325879 13.777813099 0 # molecule nr 343
418Ion_Type3_112 10.912055911 10.878325879 13.943813099 0 # molecule nr 344
419Ion_Type1_231 10.159055911 10.824325879 13.352813099 0 # molecule nr 345
420Ion_Type1_232 11.674055911 10.949325879 13.366813099 0 # molecule nr 346
421Ion_Type3_113 14.012055911 10.878325879 13.943813099 0 # molecule nr 347
422Ion_Type1_233 14.631055911 11.542325879 14.250813099 0 # molecule nr 348
423Ion_Type1_234 14.091055911 10.158325879 14.571813099 0 # molecule nr 349
424Ion_Type3_114 17.112055911 10.878325879 13.943813099 0 # molecule nr 350
425Ion_Type1_235 16.365055911 11.149325879 13.407813099 0 # molecule nr 351
426Ion_Type1_236 17.799055911 10.652325879 13.313813099 0 # molecule nr 352
427Ion_Type3_115 20.212055911 10.878325879 13.943813099 0 # molecule nr 353
428Ion_Type1_237 20.100055911 10.855325879 12.991813099 0 # molecule nr 354
429Ion_Type1_238 19.712055911 10.128325879 14.269813099 0 # molecule nr 355
430Ion_Type3_116 4.712055911 13.978325879 13.943813099 0 # molecule nr 356
431Ion_Type1_239 4.938055911 13.274325879 13.333813099 0 # molecule nr 357
432Ion_Type1_240 4.388055911 14.690325879 13.389813099 0 # molecule nr 358
433Ion_Type3_117 7.812055911 13.978325879 13.943813099 0 # molecule nr 359
434Ion_Type1_241 7.457055911 13.320325879 14.543813099 0 # molecule nr 360
435Ion_Type1_242 8.272055911 14.602325879 14.506813099 0 # molecule nr 361
436Ion_Type3_118 10.912055911 13.978325879 13.943813099 0 # molecule nr 362
437Ion_Type1_243 11.399055911 14.794325879 14.064813099 0 # molecule nr 363
438Ion_Type1_244 11.316055911 13.560325879 13.181813099 0 # molecule nr 364
439Ion_Type3_119 14.012055911 13.978325879 13.943813099 0 # molecule nr 365
440Ion_Type1_245 14.261055911 14.903325879 13.986813099 0 # molecule nr 366
441Ion_Type1_246 14.540055911 13.549325879 14.618813099 0 # molecule nr 367
442Ion_Type3_120 17.112055911 13.978325879 13.943813099 0 # molecule nr 368
443Ion_Type1_247 17.205055911 14.906325879 13.722813099 0 # molecule nr 369
444Ion_Type1_248 17.515055911 13.888325879 14.808813099 0 # molecule nr 370
445Ion_Type3_121 20.212055911 13.978325879 13.943813099 0 # molecule nr 371
446Ion_Type1_249 20.242055911 13.786325879 13.004813099 0 # molecule nr 372
447Ion_Type1_250 20.853055911 13.384325879 14.337813099 0 # molecule nr 373
448Ion_Type3_122 4.712055911 17.078325879 13.943813099 0 # molecule nr 374
449Ion_Type1_251 4.694055911 18.021325879 14.113813099 0 # molecule nr 375
450Ion_Type1_252 4.869055911 17.000325879 13.001813099 0 # molecule nr 376
451Ion_Type3_123 7.812055911 17.078325879 13.943813099 0 # molecule nr 377
452Ion_Type1_253 8.488055911 17.210325879 13.276813099 0 # molecule nr 378
453Ion_Type1_254 7.709055911 17.934325879 14.363813099 0 # molecule nr 379
454Ion_Type3_124 10.912055911 17.078325879 13.943813099 0 # molecule nr 380
455Ion_Type1_255 11.763055911 17.187325879 13.516813099 0 # molecule nr 381
456Ion_Type1_256 11.010055911 16.300325879 14.494813099 0 # molecule nr 382
457Ion_Type3_125 14.012055911 17.078325879 13.943813099 0 # molecule nr 383
458Ion_Type1_257 13.773055911 17.965325879 13.670813099 0 # molecule nr 384
459Ion_Type1_258 14.003055911 16.560325879 13.136813099 0 # molecule nr 385
460Ion_Type3_126 17.112055911 17.078325879 13.943813099 0 # molecule nr 386
461Ion_Type1_259 16.358055911 16.914325879 14.512813099 0 # molecule nr 387
462Ion_Type1_260 16.818055911 16.829325879 13.065813099 0 # molecule nr 388
463Ion_Type3_127 20.212055911 17.078325879 13.943813099 0 # molecule nr 389
464Ion_Type1_261 19.322055911 16.928325879 14.265813099 0 # molecule nr 390
465Ion_Type1_262 20.181055911 17.939325879 13.523813099 0 # molecule nr 391
466Ion_Type3_128 4.712055911 20.178325879 13.943813099 0 # molecule nr 392
467Ion_Type1_263 3.865055911 20.351325879 13.528813099 0 # molecule nr 393
468Ion_Type1_264 4.860055911 20.927325879 14.522813099 0 # molecule nr 394
469Ion_Type3_129 7.812055911 20.178325879 13.943813099 0 # molecule nr 395
470Ion_Type1_265 8.073055911 19.390325879 14.421813099 0 # molecule nr 396
471Ion_Type1_266 8.031055911 20.905325879 14.528813099 0 # molecule nr 397
472Ion_Type3_130 10.912055911 20.178325879 13.943813099 0 # molecule nr 398
473Ion_Type1_267 10.153055911 19.688325879 13.623813099 0 # molecule nr 399
474Ion_Type1_268 11.599055911 20.019325879 13.294813099 0 # molecule nr 400
475Ion_Type3_131 14.012055911 20.178325879 13.943813099 0 # molecule nr 401
476Ion_Type1_269 14.304055911 19.764325879 13.129813099 0 # molecule nr 402
477Ion_Type1_270 13.344055911 20.810325879 13.673813099 0 # molecule nr 403
478Ion_Type3_132 17.112055911 20.178325879 13.943813099 0 # molecule nr 404
479Ion_Type1_271 18.070055911 20.209325879 13.925813099 0 # molecule nr 405
480Ion_Type1_272 16.842055911 21.053325879 14.226813099 0 # molecule nr 406
481Ion_Type3_133 20.212055911 20.178325879 13.943813099 0 # molecule nr 407
482Ion_Type1_273 19.585055911 19.801325879 13.324813099 0 # molecule nr 408
483Ion_Type1_274 20.994055911 20.363325879 13.420813099 0 # molecule nr 409
484Ion_Type3_134 4.712055911 4.678325879 17.043813099 0 # molecule nr 410
485Ion_Type1_275 5.231055911 4.800325879 17.839813099 0 # molecule nr 411
486Ion_Type1_276 3.808055911 4.590325879 17.349813099 0 # molecule nr 412
487Ion_Type3_135 7.812055911 4.678325879 17.043813099 0 # molecule nr 413
488Ion_Type1_277 7.754055911 4.254325879 16.186813099 0 # molecule nr 414
489Ion_Type1_278 7.577055911 5.593325879 16.882813099 0 # molecule nr 415
490Ion_Type3_136 10.912055911 4.678325879 17.043813099 0 # molecule nr 416
491Ion_Type1_279 11.288055911 3.985325879 17.588813099 0 # molecule nr 417
492Ion_Type1_280 10.511055911 5.289325879 17.663813099 0 # molecule nr 418
493Ion_Type3_137 14.012055911 4.678325879 17.043813099 0 # molecule nr 419
494Ion_Type1_281 14.323055911 5.443325879 16.557813099 0 # molecule nr 420
495Ion_Type1_282 14.550055911 4.654325879 17.836813099 0 # molecule nr 421
496Ion_Type3_138 17.112055911 4.678325879 17.043813099 0 # molecule nr 422
497Ion_Type1_283 16.669055911 4.557325879 17.884813099 0 # molecule nr 423
498Ion_Type1_284 18.044055911 4.568325879 17.237813099 0 # molecule nr 424
499Ion_Type3_139 20.212055911 4.678325879 17.043813099 0 # molecule nr 425
500Ion_Type1_285 19.425055911 4.164325879 16.858813099 0 # molecule nr 426
501Ion_Type1_286 19.904055911 5.423325879 17.562813099 0 # molecule nr 427
502Ion_Type3_140 4.712055911 7.778325879 17.043813099 0 # molecule nr 428
503Ion_Type1_287 4.346055911 7.018325879 16.587813099 0 # molecule nr 429
504Ion_Type1_288 4.913055911 8.408325879 16.350813099 0 # molecule nr 430
505Ion_Type3_141 7.812055911 7.778325879 17.043813099 0 # molecule nr 431
506Ion_Type1_289 7.033055911 8.332325879 16.978813099 0 # molecule nr 432
507Ion_Type1_290 8.407055911 8.108325879 16.368813099 0 # molecule nr 433
508Ion_Type3_142 10.912055911 7.778325879 17.043813099 0 # molecule nr 434
509Ion_Type1_291 11.247055911 8.215325879 17.828813099 0 # molecule nr 435
510Ion_Type1_292 11.693055911 7.513325879 16.555813099 0 # molecule nr 436
511Ion_Type3_143 14.012055911 7.778325879 17.043813099 0 # molecule nr 437
512Ion_Type1_293 14.510055911 8.538325879 16.739813099 0 # molecule nr 438
513Ion_Type1_294 13.961055911 7.881325879 17.995813099 0 # molecule nr 439
514Ion_Type3_144 17.112055911 7.778325879 17.043813099 0 # molecule nr 440
515Ion_Type1_295 18.008055911 8.116325879 17.081813099 0 # molecule nr 441
516Ion_Type1_296 16.769055911 7.887325879 17.932813099 0 # molecule nr 442
517Ion_Type3_145 20.212055911 7.778325879 17.043813099 0 # molecule nr 443
518Ion_Type1_297 20.173055911 7.358325879 16.182813099 0 # molecule nr 444
519Ion_Type1_298 20.429055911 8.694325879 16.861813099 0 # molecule nr 445
520Ion_Type3_146 4.712055911 10.878325879 17.043813099 0 # molecule nr 446
521Ion_Type1_299 4.015055911 10.812325879 16.389813099 0 # molecule nr 447
522Ion_Type1_300 4.468055911 11.627325879 17.589813099 0 # molecule nr 448
523Ion_Type3_147 7.812055911 10.878325879 17.043813099 0 # molecule nr 449
524Ion_Type1_301 7.429055911 10.108325879 17.465813099 0 # molecule nr 450
525Ion_Type1_302 7.153055911 11.166325879 16.410813099 0 # molecule nr 451
526Ion_Type3_148 10.912055911 10.878325879 17.043813099 0 # molecule nr 452
527Ion_Type1_303 10.867055911 10.602325879 16.126813099 0 # molecule nr 453
528Ion_Type1_304 10.263055911 11.579325879 17.122813099 0 # molecule nr 454
529Ion_Type3_149 14.012055911 10.878325879 17.043813099 0 # molecule nr 455
530Ion_Type1_305 14.937055911 10.906325879 17.291813099 0 # molecule nr 456
531Ion_Type1_306 13.560055911 10.536325879 17.816813099 0 # molecule nr 457
532Ion_Type3_150 17.112055911 10.878325879 17.043813099 0 # molecule nr 458
533Ion_Type1_307 17.687055911 10.236325879 16.623813099 0 # molecule nr 459
534Ion_Type1_308 17.250055911 11.690325879 16.554813099 0 # molecule nr 460
535Ion_Type3_151 20.212055911 10.878325879 17.043813099 0 # molecule nr 461
536Ion_Type1_309 20.830055911 10.357325879 17.557813099 0 # molecule nr 462
537Ion_Type1_310 19.569055911 10.247325879 16.716813099 0 # molecule nr 463
538Ion_Type3_152 4.712055911 13.978325879 17.043813099 0 # molecule nr 464
539Ion_Type1_311 3.945055911 13.563325879 17.440813099 0 # molecule nr 465
540Ion_Type1_312 5.309055911 14.144325879 17.774813099 0 # molecule nr 466
541Ion_Type3_153 7.812055911 13.978325879 17.043813099 0 # molecule nr 467
542Ion_Type1_313 8.341055911 13.376325879 16.518813099 0 # molecule nr 468
543Ion_Type1_314 7.245055911 14.423325879 16.412813099 0 # molecule nr 469
544Ion_Type3_154 10.912055911 13.978325879 17.043813099 0 # molecule nr 470
545Ion_Type1_315 10.623055911 13.765325879 16.154813099 0 # molecule nr 471
546Ion_Type1_316 10.845055911 13.154325879 17.528813099 0 # molecule nr 472
547Ion_Type3_155 14.012055911 13.978325879 17.043813099 0 # molecule nr 473
548Ion_Type1_317 13.846055911 14.578325879 16.315813099 0 # molecule nr 474
549Ion_Type1_318 14.443055911 13.220325879 16.644813099 0 # molecule nr 475
550Ion_Type3_156 17.112055911 13.978325879 17.043813099 0 # molecule nr 476
551Ion_Type1_319 16.806055911 14.389325879 16.233813099 0 # molecule nr 477
552Ion_Type1_320 17.963055911 13.598325879 16.821813099 0 # molecule nr 478
553Ion_Type3_157 20.212055911 13.978325879 17.043813099 0 # molecule nr 479
554Ion_Type1_321 20.831055911 14.049325879 17.771813099 0 # molecule nr 480
555Ion_Type1_322 19.433055911 14.454325879 17.334813099 0 # molecule nr 481
556Ion_Type3_158 4.712055911 17.078325879 17.043813099 0 # molecule nr 482
557Ion_Type1_323 4.123055911 17.557325879 16.459813099 0 # molecule nr 483
558Ion_Type1_324 5.294055911 16.589325879 16.459813099 0 # molecule nr 484
559Ion_Type3_159 7.812055911 17.078325879 17.043813099 0 # molecule nr 485
560Ion_Type1_325 8.042055911 17.462325879 17.891813099 0 # molecule nr 486
561Ion_Type1_326 7.392055911 16.243325879 17.256813099 0 # molecule nr 487
562Ion_Type3_160 10.912055911 17.078325879 17.043813099 0 # molecule nr 488
563Ion_Type1_327 11.610055911 16.695325879 16.510813099 0 # molecule nr 489
564Ion_Type1_328 10.146055911 17.101325879 16.467813099 0 # molecule nr 490
565Ion_Type3_161 14.012055911 17.078325879 17.043813099 0 # molecule nr 491
566Ion_Type1_329 13.645055911 16.325325879 16.577813099 0 # molecule nr 492
567Ion_Type1_330 14.164055911 17.737325879 16.364813099 0 # molecule nr 493
568Ion_Type3_162 17.112055911 17.078325879 17.043813099 0 # molecule nr 494
569Ion_Type1_331 17.969055911 16.649325879 17.031813099 0 # molecule nr 495
570Ion_Type1_332 16.615055911 16.618325879 17.721813099 0 # molecule nr 496
571Ion_Type3_163 20.212055911 17.078325879 17.043813099 0 # molecule nr 497
572Ion_Type1_333 21.057055911 16.913325879 16.623813099 0 # molecule nr 498
573Ion_Type1_334 20.037055911 18.008325879 16.889813099 0 # molecule nr 499
574Ion_Type3_164 4.712055911 20.178325879 17.043813099 0 # molecule nr 500
575Ion_Type1_335 3.956055911 19.991325879 16.484813099 0 # molecule nr 501
576Ion_Type1_336 5.173055911 20.895325879 16.604813099 0 # molecule nr 502
577Ion_Type3_165 7.812055911 20.178325879 17.043813099 0 # molecule nr 503
578Ion_Type1_337 8.297055911 20.449325879 16.262813099 0 # molecule nr 504
579Ion_Type1_338 8.186055911 19.329325879 17.283813099 0 # molecule nr 505
580Ion_Type3_166 10.912055911 20.178325879 17.043813099 0 # molecule nr 506
581Ion_Type1_339 10.685055911 19.628325879 17.794813099 0 # molecule nr 507
582Ion_Type1_340 10.898055911 21.075325879 17.381813099 0 # molecule nr 508
583Ion_Type3_167 14.012055911 20.178325879 17.043813099 0 # molecule nr 509
584Ion_Type1_341 13.360055911 20.081325879 16.347813099 0 # molecule nr 510
585Ion_Type1_342 14.679055911 20.760325879 16.676813099 0 # molecule nr 511
586Ion_Type3_168 17.112055911 20.178325879 17.043813099 0 # molecule nr 512
587Ion_Type1_343 18.003055911 20.004325879 16.735813099 0 # molecule nr 513
588Ion_Type1_344 16.948055911 19.512325879 17.713813099 0 # molecule nr 514
589Ion_Type3_169 20.212055911 20.178325879 17.043813099 0 # molecule nr 515
590Ion_Type1_345 20.390055911 21.066325879 17.356813099 0 # molecule nr 516
591Ion_Type1_346 20.700055911 20.103325879 16.221813099 0 # molecule nr 517
592Ion_Type3_170 4.712055911 4.678325879 20.143813099 0 # molecule nr 518
593Ion_Type1_347 4.638055911 5.601325879 19.895813099 0 # molecule nr 519
594Ion_Type1_348 4.904055911 4.690325879 21.082813099 0 # molecule nr 520
595Ion_Type3_171 7.812055911 4.678325879 20.143813099 0 # molecule nr 521
596Ion_Type1_349 8.424055911 4.412325879 20.831813099 0 # molecule nr 522
597Ion_Type1_350 7.201055911 3.944325879 20.059813099 0 # molecule nr 523
598Ion_Type3_172 10.912055911 4.678325879 20.143813099 0 # molecule nr 524
599Ion_Type1_351 10.990055911 3.723325879 20.153813099 0 # molecule nr 525
600Ion_Type1_352 10.001055911 4.849325879 19.898813099 0 # molecule nr 526
601Ion_Type3_173 14.012055911 4.678325879 20.143813099 0 # molecule nr 527
602Ion_Type1_353 14.486055911 4.904325879 19.341813099 0 # molecule nr 528
603Ion_Type1_354 13.653055911 5.508325879 20.459813099 0 # molecule nr 529
604Ion_Type3_174 17.112055911 4.678325879 20.143813099 0 # molecule nr 530
605Ion_Type1_355 16.263055911 4.962325879 20.484813099 0 # molecule nr 531
606Ion_Type1_356 17.724055911 4.801325879 20.870813099 0 # molecule nr 532
607Ion_Type3_175 20.212055911 4.678325879 20.143813099 0 # molecule nr 533
608Ion_Type1_357 19.256055911 4.668325879 20.077813099 0 # molecule nr 534
609Ion_Type1_358 20.409055911 4.186325879 20.942813099 0 # molecule nr 535
610Ion_Type3_176 4.712055911 7.778325879 20.143813099 0 # molecule nr 536
611Ion_Type1_359 4.395055911 8.351325879 20.843813099 0 # molecule nr 537
612Ion_Type1_360 5.296055911 8.328325879 19.619813099 0 # molecule nr 538
613Ion_Type3_177 7.812055911 7.778325879 20.143813099 0 # molecule nr 539
614Ion_Type1_361 8.311055911 8.111325879 19.395813099 0 # molecule nr 540
615Ion_Type1_362 6.893055911 7.865325879 19.885813099 0 # molecule nr 541
616Ion_Type3_178 10.912055911 7.778325879 20.143813099 0 # molecule nr 542
617Ion_Type1_363 10.178055911 7.464325879 19.612813099 0 # molecule nr 543
618Ion_Type1_364 11.155055911 8.620325879 19.755813099 0 # molecule nr 544
619Ion_Type3_179 14.012055911 7.778325879 20.143813099 0 # molecule nr 545
620Ion_Type1_365 14.502055911 7.116325879 20.634813099 0 # molecule nr 546
621Ion_Type1_366 13.950055911 7.429325879 19.252813099 0 # molecule nr 547
622Ion_Type3_180 17.112055911 7.778325879 20.143813099 0 # molecule nr 548
623Ion_Type1_367 17.157055911 7.126325879 19.442813099 0 # molecule nr 549
624Ion_Type1_368 16.185055911 7.817325879 20.384813099 0 # molecule nr 550
625Ion_Type3_181 20.212055911 7.778325879 20.143813099 0 # molecule nr 551
626Ion_Type1_369 19.420055911 8.083325879 20.588813099 0 # molecule nr 552
627Ion_Type1_370 20.126055911 6.824325879 20.112813099 0 # molecule nr 553
628Ion_Type3_182 4.712055911 10.878325879 20.143813099 0 # molecule nr 554
629Ion_Type1_371 4.380055911 10.928325879 19.245813099 0 # molecule nr 555
630Ion_Type1_372 5.665055911 10.825325879 20.051813099 0 # molecule nr 556
631Ion_Type3_183 7.812055911 10.878325879 20.143813099 0 # molecule nr 557
632Ion_Type1_373 7.823055911 10.655325879 19.211813099 0 # molecule nr 558
633Ion_Type1_374 8.562055911 11.462325879 20.266813099 0 # molecule nr 559
634Ion_Type3_184 10.912055911 10.878325879 20.143813099 0 # molecule nr 560
635Ion_Type1_375 10.788055911 11.371325879 20.955813099 0 # molecule nr 561
636Ion_Type1_376 10.340055911 10.114325879 20.229813099 0 # molecule nr 562
637Ion_Type3_185 14.012055911 10.878325879 20.143813099 0 # molecule nr 563
638Ion_Type1_377 13.728055911 10.738325879 19.238813099 0 # molecule nr 564
639Ion_Type1_378 13.750055911 10.083325879 20.610813099 0 # molecule nr 565
640Ion_Type3_186 17.112055911 10.878325879 20.143813099 0 # molecule nr 566
641Ion_Type1_379 17.696055911 11.249325879 20.806813099 0 # molecule nr 567
642Ion_Type1_380 16.232055911 11.149325879 20.410813099 0 # molecule nr 568
643Ion_Type3_187 20.212055911 10.878325879 20.143813099 0 # molecule nr 569
644Ion_Type1_381 21.101055911 11.040325879 19.823813099 0 # molecule nr 570
645Ion_Type1_382 19.755055911 10.471325879 19.406813099 0 # molecule nr 571
646Ion_Type3_188 4.712055911 13.978325879 20.143813099 0 # molecule nr 572
647Ion_Type1_383 5.045055911 13.226325879 19.651813099 0 # molecule nr 573
648Ion_Type1_384 4.082055911 13.608325879 20.763813099 0 # molecule nr 574
649Ion_Type3_189 7.812055911 13.978325879 20.143813099 0 # molecule nr 575
650Ion_Type1_385 7.256055911 13.205325879 20.033813099 0 # molecule nr 576
651Ion_Type1_386 8.220055911 14.112325879 19.286813099 0 # molecule nr 577
652Ion_Type3_190 10.912055911 13.978325879 20.143813099 0 # molecule nr 578
653Ion_Type1_387 11.220055911 13.122325879 19.840813099 0 # molecule nr 579
654Ion_Type1_388 11.586055911 14.281325879 20.754813099 0 # molecule nr 580
655Ion_Type3_191 14.012055911 13.978325879 20.143813099 0 # molecule nr 581
656Ion_Type1_389 13.289055911 14.359325879 20.644813099 0 # molecule nr 582
657Ion_Type1_390 14.687055911 13.781325879 20.795813099 0 # molecule nr 583
658Ion_Type3_192 17.112055911 13.978325879 20.143813099 0 # molecule nr 584
659Ion_Type1_391 17.184055911 13.237325879 20.746813099 0 # molecule nr 585
660Ion_Type1_392 16.339055911 14.462325879 20.438813099 0 # molecule nr 586
661Ion_Type3_193 20.212055911 13.978325879 20.143813099 0 # molecule nr 587
662Ion_Type1_393 20.750055911 14.764325879 20.252813099 0 # molecule nr 588
663Ion_Type1_394 20.022055911 13.683325879 21.035813099 0 # molecule nr 589
664Ion_Type3_194 4.712055911 17.078325879 20.143813099 0 # molecule nr 590
665Ion_Type1_395 4.317055911 16.255325879 20.436813099 0 # molecule nr 591
666Ion_Type1_396 4.401055911 17.737325879 20.766813099 0 # molecule nr 592
667Ion_Type3_195 7.812055911 17.078325879 20.143813099 0 # molecule nr 593
668Ion_Type1_397 8.275055911 16.422325879 20.667813099 0 # molecule nr 594
669Ion_Type1_398 7.434055911 17.683325879 20.783813099 0 # molecule nr 595
670Ion_Type3_196 10.912055911 17.078325879 20.143813099 0 # molecule nr 596
671Ion_Type1_399 11.762055911 16.746325879 19.851813099 0 # molecule nr 597
672Ion_Type1_400 10.737055911 16.618325879 20.965813099 0 # molecule nr 598
673Ion_Type3_197 14.012055911 17.078325879 20.143813099 0 # molecule nr 599
674Ion_Type1_401 13.392055911 17.430325879 19.503813099 0 # molecule nr 600
675Ion_Type1_402 14.423055911 16.332325879 19.704813099 0 # molecule nr 601
676Ion_Type3_198 17.112055911 17.078325879 20.143813099 0 # molecule nr 602
677Ion_Type1_403 17.911055911 17.386325879 20.575813099 0 # molecule nr 603
678Ion_Type1_404 16.973055911 16.193325879 20.483813099 0 # molecule nr 604
679Ion_Type3_199 20.212055911 17.078325879 20.143813099 0 # molecule nr 605
680Ion_Type1_405 19.796055911 17.101325879 19.280813099 0 # molecule nr 606
681Ion_Type1_406 20.773055911 16.301325879 20.126813099 0 # molecule nr 607
682Ion_Type3_200 4.712055911 20.178325879 20.143813099 0 # molecule nr 608
683Ion_Type1_407 5.067055911 19.292325879 20.232813099 0 # molecule nr 609
684Ion_Type1_408 4.761055911 20.553325879 21.024813099 0 # molecule nr 610
685Ion_Type3_201 7.812055911 20.178325879 20.143813099 0 # molecule nr 611
686Ion_Type1_409 7.747055911 19.779325879 19.274813099 0 # molecule nr 612
687Ion_Type1_410 8.171055911 21.053325879 19.987813099 0 # molecule nr 613
688Ion_Type3_202 10.912055911 20.178325879 20.143813099 0 # molecule nr 614
689Ion_Type1_411 10.285055911 20.829325879 20.462813099 0 # molecule nr 615
690Ion_Type1_412 11.576055911 20.116325879 20.831813099 0 # molecule nr 616
691Ion_Type3_203 14.012055911 20.178325879 20.143813099 0 # molecule nr 617
692Ion_Type1_413 13.108055911 20.388325879 20.382813099 0 # molecule nr 618
693Ion_Type1_414 14.444055911 21.027325879 20.040813099 0 # molecule nr 619
694Ion_Type3_204 17.112055911 20.178325879 20.143813099 0 # molecule nr 620
695Ion_Type1_415 17.886055911 20.655325879 20.447813099 0 # molecule nr 621
696Ion_Type1_416 17.071055911 19.396325879 20.696813099 0 # molecule nr 622
697Ion_Type3_205 20.212055911 20.178325879 20.143813099 0 # molecule nr 623
698Ion_Type1_417 20.410055911 20.874325879 19.514813099 0 # molecule nr 624
699Ion_Type1_418 20.119055911 19.385325879 19.613813099 0 # molecule nr 625
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