source: tests/regression/Filling/FillWithMolecule/post/test.conf@ 08e6c8

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 08e6c8 was 08e6c8, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Filling.

  • all numbered test cases now have meaningful names.
  • TESTFIX: Suspend in water is now marked to expectedly fail instead of as BROKEN.
  • Property mode set to 100644
File size: 73.9 KB
Line 
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 3 # 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 680 # check every ..th steps
38MaxMinGapStopStep 1 # 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 680 # check every ..th steps
45InitMaxMinGapStopStep 1 # check every ..th steps
46
47BoxLength # (Length of a unit cell)
4820
490 20
500 0 20
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 680 # here: specifying both maximum number of SpinUp- and -Down-states
58PsiMaxNoUp 680 # here: specifying maximum number of SpinUp-states
59PsiMaxNoDown 680 # 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 678 1 1.0 3 3 1.00800000000 Hydrogen H
71Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C
72Ion_Type3 335 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_Type1_1 9.782085945 2.645886050 2.645886050 0 # molecule nr 0
75Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 # molecule nr 1
76Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 # molecule nr 2
77Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 3
78Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 # molecule nr 4
79Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 # molecule nr 5
80Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 # molecule nr 6
81Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 # molecule nr 7
82Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 # molecule nr 8
83Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 # molecule nr 9
84Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 # molecule nr 10
85Ion_Type3_1 0.000000000 0.000000000 0.504284000 0 # molecule nr 11
86Ion_Type1_9 0.758602000 0.000000000 1.008568000 0 # molecule nr 12
87Ion_Type1_10 0.758602000 0.000000000 0.000000000 0 # molecule nr 13
88Ion_Type3_2 0.000000000 0.000000000 3.361426857 0 # molecule nr 14
89Ion_Type1_11 0.758602000 0.000000000 3.865710857 0 # molecule nr 15
90Ion_Type1_12 0.758602000 0.000000000 2.857142857 0 # molecule nr 16
91Ion_Type3_3 0.000000000 0.000000000 6.218569714 0 # molecule nr 17
92Ion_Type1_13 0.758602000 0.000000000 6.722853714 0 # molecule nr 18
93Ion_Type1_14 0.758602000 0.000000000 5.714285714 0 # molecule nr 19
94Ion_Type3_4 0.000000000 0.000000000 9.075712571 0 # molecule nr 20
95Ion_Type1_15 0.758602000 0.000000000 9.579996571 0 # molecule nr 21
96Ion_Type1_16 0.758602000 0.000000000 8.571428571 0 # molecule nr 22
97Ion_Type3_5 0.000000000 0.000000000 11.932855429 0 # molecule nr 23
98Ion_Type1_17 0.758602000 0.000000000 12.437139429 0 # molecule nr 24
99Ion_Type1_18 0.758602000 0.000000000 11.428571429 0 # molecule nr 25
100Ion_Type3_6 0.000000000 0.000000000 14.789998286 0 # molecule nr 26
101Ion_Type1_19 0.758602000 0.000000000 15.294282286 0 # molecule nr 27
102Ion_Type1_20 0.758602000 0.000000000 14.285714286 0 # molecule nr 28
103Ion_Type3_7 0.000000000 0.000000000 17.647141143 0 # molecule nr 29
104Ion_Type1_21 0.758602000 0.000000000 18.151425143 0 # molecule nr 30
105Ion_Type1_22 0.758602000 0.000000000 17.142857143 0 # molecule nr 31
106Ion_Type3_8 0.000000000 2.857142857 0.504284000 0 # molecule nr 32
107Ion_Type1_23 0.758602000 2.857142857 1.008568000 0 # molecule nr 33
108Ion_Type1_24 0.758602000 2.857142857 0.000000000 0 # molecule nr 34
109Ion_Type3_9 0.000000000 2.857142857 3.361426857 0 # molecule nr 35
110Ion_Type1_25 0.758602000 2.857142857 3.865710857 0 # molecule nr 36
111Ion_Type1_26 0.758602000 2.857142857 2.857142857 0 # molecule nr 37
112Ion_Type3_10 0.000000000 2.857142857 6.218569714 0 # molecule nr 38
113Ion_Type1_27 0.758602000 2.857142857 6.722853714 0 # molecule nr 39
114Ion_Type1_28 0.758602000 2.857142857 5.714285714 0 # molecule nr 40
115Ion_Type3_11 0.000000000 2.857142857 9.075712571 0 # molecule nr 41
116Ion_Type1_29 0.758602000 2.857142857 9.579996571 0 # molecule nr 42
117Ion_Type1_30 0.758602000 2.857142857 8.571428571 0 # molecule nr 43
118Ion_Type3_12 0.000000000 2.857142857 11.932855429 0 # molecule nr 44
119Ion_Type1_31 0.758602000 2.857142857 12.437139429 0 # molecule nr 45
120Ion_Type1_32 0.758602000 2.857142857 11.428571429 0 # molecule nr 46
121Ion_Type3_13 0.000000000 2.857142857 14.789998286 0 # molecule nr 47
122Ion_Type1_33 0.758602000 2.857142857 15.294282286 0 # molecule nr 48
123Ion_Type1_34 0.758602000 2.857142857 14.285714286 0 # molecule nr 49
124Ion_Type3_14 0.000000000 2.857142857 17.647141143 0 # molecule nr 50
125Ion_Type1_35 0.758602000 2.857142857 18.151425143 0 # molecule nr 51
126Ion_Type1_36 0.758602000 2.857142857 17.142857143 0 # molecule nr 52
127Ion_Type3_15 0.000000000 5.714285714 0.504284000 0 # molecule nr 53
128Ion_Type1_37 0.758602000 5.714285714 1.008568000 0 # molecule nr 54
129Ion_Type1_38 0.758602000 5.714285714 0.000000000 0 # molecule nr 55
130Ion_Type3_16 0.000000000 5.714285714 3.361426857 0 # molecule nr 56
131Ion_Type1_39 0.758602000 5.714285714 3.865710857 0 # molecule nr 57
132Ion_Type1_40 0.758602000 5.714285714 2.857142857 0 # molecule nr 58
133Ion_Type3_17 0.000000000 5.714285714 6.218569714 0 # molecule nr 59
134Ion_Type1_41 0.758602000 5.714285714 6.722853714 0 # molecule nr 60
135Ion_Type1_42 0.758602000 5.714285714 5.714285714 0 # molecule nr 61
136Ion_Type3_18 0.000000000 5.714285714 9.075712571 0 # molecule nr 62
137Ion_Type1_43 0.758602000 5.714285714 9.579996571 0 # molecule nr 63
138Ion_Type1_44 0.758602000 5.714285714 8.571428571 0 # molecule nr 64
139Ion_Type3_19 0.000000000 5.714285714 11.932855429 0 # molecule nr 65
140Ion_Type1_45 0.758602000 5.714285714 12.437139429 0 # molecule nr 66
141Ion_Type1_46 0.758602000 5.714285714 11.428571429 0 # molecule nr 67
142Ion_Type3_20 0.000000000 5.714285714 14.789998286 0 # molecule nr 68
143Ion_Type1_47 0.758602000 5.714285714 15.294282286 0 # molecule nr 69
144Ion_Type1_48 0.758602000 5.714285714 14.285714286 0 # molecule nr 70
145Ion_Type3_21 0.000000000 5.714285714 17.647141143 0 # molecule nr 71
146Ion_Type1_49 0.758602000 5.714285714 18.151425143 0 # molecule nr 72
147Ion_Type1_50 0.758602000 5.714285714 17.142857143 0 # molecule nr 73
148Ion_Type3_22 0.000000000 8.571428571 0.504284000 0 # molecule nr 74
149Ion_Type1_51 0.758602000 8.571428571 1.008568000 0 # molecule nr 75
150Ion_Type1_52 0.758602000 8.571428571 0.000000000 0 # molecule nr 76
151Ion_Type3_23 0.000000000 8.571428571 3.361426857 0 # molecule nr 77
152Ion_Type1_53 0.758602000 8.571428571 3.865710857 0 # molecule nr 78
153Ion_Type1_54 0.758602000 8.571428571 2.857142857 0 # molecule nr 79
154Ion_Type3_24 0.000000000 8.571428571 6.218569714 0 # molecule nr 80
155Ion_Type1_55 0.758602000 8.571428571 6.722853714 0 # molecule nr 81
156Ion_Type1_56 0.758602000 8.571428571 5.714285714 0 # molecule nr 82
157Ion_Type3_25 0.000000000 8.571428571 9.075712571 0 # molecule nr 83
158Ion_Type1_57 0.758602000 8.571428571 9.579996571 0 # molecule nr 84
159Ion_Type1_58 0.758602000 8.571428571 8.571428571 0 # molecule nr 85
160Ion_Type3_26 0.000000000 8.571428571 11.932855429 0 # molecule nr 86
161Ion_Type1_59 0.758602000 8.571428571 12.437139429 0 # molecule nr 87
162Ion_Type1_60 0.758602000 8.571428571 11.428571429 0 # molecule nr 88
163Ion_Type3_27 0.000000000 8.571428571 14.789998286 0 # molecule nr 89
164Ion_Type1_61 0.758602000 8.571428571 15.294282286 0 # molecule nr 90
165Ion_Type1_62 0.758602000 8.571428571 14.285714286 0 # molecule nr 91
166Ion_Type3_28 0.000000000 8.571428571 17.647141143 0 # molecule nr 92
167Ion_Type1_63 0.758602000 8.571428571 18.151425143 0 # molecule nr 93
168Ion_Type1_64 0.758602000 8.571428571 17.142857143 0 # molecule nr 94
169Ion_Type3_29 0.000000000 11.428571429 0.504284000 0 # molecule nr 95
170Ion_Type1_65 0.758602000 11.428571429 1.008568000 0 # molecule nr 96
171Ion_Type1_66 0.758602000 11.428571429 0.000000000 0 # molecule nr 97
172Ion_Type3_30 0.000000000 11.428571429 3.361426857 0 # molecule nr 98
173Ion_Type1_67 0.758602000 11.428571429 3.865710857 0 # molecule nr 99
174Ion_Type1_68 0.758602000 11.428571429 2.857142857 0 # molecule nr 100
175Ion_Type3_31 0.000000000 11.428571429 6.218569714 0 # molecule nr 101
176Ion_Type1_69 0.758602000 11.428571429 6.722853714 0 # molecule nr 102
177Ion_Type1_70 0.758602000 11.428571429 5.714285714 0 # molecule nr 103
178Ion_Type3_32 0.000000000 11.428571429 9.075712571 0 # molecule nr 104
179Ion_Type1_71 0.758602000 11.428571429 9.579996571 0 # molecule nr 105
180Ion_Type1_72 0.758602000 11.428571429 8.571428571 0 # molecule nr 106
181Ion_Type3_33 0.000000000 11.428571429 11.932855429 0 # molecule nr 107
182Ion_Type1_73 0.758602000 11.428571429 12.437139429 0 # molecule nr 108
183Ion_Type1_74 0.758602000 11.428571429 11.428571429 0 # molecule nr 109
184Ion_Type3_34 0.000000000 11.428571429 14.789998286 0 # molecule nr 110
185Ion_Type1_75 0.758602000 11.428571429 15.294282286 0 # molecule nr 111
186Ion_Type1_76 0.758602000 11.428571429 14.285714286 0 # molecule nr 112
187Ion_Type3_35 0.000000000 11.428571429 17.647141143 0 # molecule nr 113
188Ion_Type1_77 0.758602000 11.428571429 18.151425143 0 # molecule nr 114
189Ion_Type1_78 0.758602000 11.428571429 17.142857143 0 # molecule nr 115
190Ion_Type3_36 0.000000000 14.285714286 0.504284000 0 # molecule nr 116
191Ion_Type1_79 0.758602000 14.285714286 1.008568000 0 # molecule nr 117
192Ion_Type1_80 0.758602000 14.285714286 0.000000000 0 # molecule nr 118
193Ion_Type3_37 0.000000000 14.285714286 3.361426857 0 # molecule nr 119
194Ion_Type1_81 0.758602000 14.285714286 3.865710857 0 # molecule nr 120
195Ion_Type1_82 0.758602000 14.285714286 2.857142857 0 # molecule nr 121
196Ion_Type3_38 0.000000000 14.285714286 6.218569714 0 # molecule nr 122
197Ion_Type1_83 0.758602000 14.285714286 6.722853714 0 # molecule nr 123
198Ion_Type1_84 0.758602000 14.285714286 5.714285714 0 # molecule nr 124
199Ion_Type3_39 0.000000000 14.285714286 9.075712571 0 # molecule nr 125
200Ion_Type1_85 0.758602000 14.285714286 9.579996571 0 # molecule nr 126
201Ion_Type1_86 0.758602000 14.285714286 8.571428571 0 # molecule nr 127
202Ion_Type3_40 0.000000000 14.285714286 11.932855429 0 # molecule nr 128
203Ion_Type1_87 0.758602000 14.285714286 12.437139429 0 # molecule nr 129
204Ion_Type1_88 0.758602000 14.285714286 11.428571429 0 # molecule nr 130
205Ion_Type3_41 0.000000000 14.285714286 14.789998286 0 # molecule nr 131
206Ion_Type1_89 0.758602000 14.285714286 15.294282286 0 # molecule nr 132
207Ion_Type1_90 0.758602000 14.285714286 14.285714286 0 # molecule nr 133
208Ion_Type3_42 0.000000000 14.285714286 17.647141143 0 # molecule nr 134
209Ion_Type1_91 0.758602000 14.285714286 18.151425143 0 # molecule nr 135
210Ion_Type1_92 0.758602000 14.285714286 17.142857143 0 # molecule nr 136
211Ion_Type3_43 0.000000000 17.142857143 0.504284000 0 # molecule nr 137
212Ion_Type1_93 0.758602000 17.142857143 1.008568000 0 # molecule nr 138
213Ion_Type1_94 0.758602000 17.142857143 0.000000000 0 # molecule nr 139
214Ion_Type3_44 0.000000000 17.142857143 3.361426857 0 # molecule nr 140
215Ion_Type1_95 0.758602000 17.142857143 3.865710857 0 # molecule nr 141
216Ion_Type1_96 0.758602000 17.142857143 2.857142857 0 # molecule nr 142
217Ion_Type3_45 0.000000000 17.142857143 6.218569714 0 # molecule nr 143
218Ion_Type1_97 0.758602000 17.142857143 6.722853714 0 # molecule nr 144
219Ion_Type1_98 0.758602000 17.142857143 5.714285714 0 # molecule nr 145
220Ion_Type3_46 0.000000000 17.142857143 9.075712571 0 # molecule nr 146
221Ion_Type1_99 0.758602000 17.142857143 9.579996571 0 # molecule nr 147
222Ion_Type1_100 0.758602000 17.142857143 8.571428571 0 # molecule nr 148
223Ion_Type3_47 0.000000000 17.142857143 11.932855429 0 # molecule nr 149
224Ion_Type1_101 0.758602000 17.142857143 12.437139429 0 # molecule nr 150
225Ion_Type1_102 0.758602000 17.142857143 11.428571429 0 # molecule nr 151
226Ion_Type3_48 0.000000000 17.142857143 14.789998286 0 # molecule nr 152
227Ion_Type1_103 0.758602000 17.142857143 15.294282286 0 # molecule nr 153
228Ion_Type1_104 0.758602000 17.142857143 14.285714286 0 # molecule nr 154
229Ion_Type3_49 0.000000000 17.142857143 17.647141143 0 # molecule nr 155
230Ion_Type1_105 0.758602000 17.142857143 18.151425143 0 # molecule nr 156
231Ion_Type1_106 0.758602000 17.142857143 17.142857143 0 # molecule nr 157
232Ion_Type3_50 2.857142857 0.000000000 0.504284000 0 # molecule nr 158
233Ion_Type1_107 3.615744857 0.000000000 1.008568000 0 # molecule nr 159
234Ion_Type1_108 3.615744857 0.000000000 0.000000000 0 # molecule nr 160
235Ion_Type3_51 2.857142857 0.000000000 3.361426857 0 # molecule nr 161
236Ion_Type1_109 3.615744857 0.000000000 3.865710857 0 # molecule nr 162
237Ion_Type1_110 3.615744857 0.000000000 2.857142857 0 # molecule nr 163
238Ion_Type3_52 2.857142857 0.000000000 6.218569714 0 # molecule nr 164
239Ion_Type1_111 3.615744857 0.000000000 6.722853714 0 # molecule nr 165
240Ion_Type1_112 3.615744857 0.000000000 5.714285714 0 # molecule nr 166
241Ion_Type3_53 2.857142857 0.000000000 9.075712571 0 # molecule nr 167
242Ion_Type1_113 3.615744857 0.000000000 9.579996571 0 # molecule nr 168
243Ion_Type1_114 3.615744857 0.000000000 8.571428571 0 # molecule nr 169
244Ion_Type3_54 2.857142857 0.000000000 11.932855429 0 # molecule nr 170
245Ion_Type1_115 3.615744857 0.000000000 12.437139429 0 # molecule nr 171
246Ion_Type1_116 3.615744857 0.000000000 11.428571429 0 # molecule nr 172
247Ion_Type3_55 2.857142857 0.000000000 14.789998286 0 # molecule nr 173
248Ion_Type1_117 3.615744857 0.000000000 15.294282286 0 # molecule nr 174
249Ion_Type1_118 3.615744857 0.000000000 14.285714286 0 # molecule nr 175
250Ion_Type3_56 2.857142857 0.000000000 17.647141143 0 # molecule nr 176
251Ion_Type1_119 3.615744857 0.000000000 18.151425143 0 # molecule nr 177
252Ion_Type1_120 3.615744857 0.000000000 17.142857143 0 # molecule nr 178
253Ion_Type3_57 2.857142857 2.857142857 0.504284000 0 # molecule nr 179
254Ion_Type1_121 3.615744857 2.857142857 1.008568000 0 # molecule nr 180
255Ion_Type1_122 3.615744857 2.857142857 0.000000000 0 # molecule nr 181
256Ion_Type3_58 2.857142857 2.857142857 3.361426857 0 # molecule nr 182
257Ion_Type1_123 3.615744857 2.857142857 3.865710857 0 # molecule nr 183
258Ion_Type1_124 3.615744857 2.857142857 2.857142857 0 # molecule nr 184
259Ion_Type3_59 2.857142857 2.857142857 6.218569714 0 # molecule nr 185
260Ion_Type1_125 3.615744857 2.857142857 6.722853714 0 # molecule nr 186
261Ion_Type1_126 3.615744857 2.857142857 5.714285714 0 # molecule nr 187
262Ion_Type3_60 2.857142857 2.857142857 9.075712571 0 # molecule nr 188
263Ion_Type1_127 3.615744857 2.857142857 9.579996571 0 # molecule nr 189
264Ion_Type1_128 3.615744857 2.857142857 8.571428571 0 # molecule nr 190
265Ion_Type3_61 2.857142857 2.857142857 11.932855429 0 # molecule nr 191
266Ion_Type1_129 3.615744857 2.857142857 12.437139429 0 # molecule nr 192
267Ion_Type1_130 3.615744857 2.857142857 11.428571429 0 # molecule nr 193
268Ion_Type3_62 2.857142857 2.857142857 14.789998286 0 # molecule nr 194
269Ion_Type1_131 3.615744857 2.857142857 15.294282286 0 # molecule nr 195
270Ion_Type1_132 3.615744857 2.857142857 14.285714286 0 # molecule nr 196
271Ion_Type3_63 2.857142857 2.857142857 17.647141143 0 # molecule nr 197
272Ion_Type1_133 3.615744857 2.857142857 18.151425143 0 # molecule nr 198
273Ion_Type1_134 3.615744857 2.857142857 17.142857143 0 # molecule nr 199
274Ion_Type3_64 2.857142857 5.714285714 0.504284000 0 # molecule nr 200
275Ion_Type1_135 3.615744857 5.714285714 1.008568000 0 # molecule nr 201
276Ion_Type1_136 3.615744857 5.714285714 0.000000000 0 # molecule nr 202
277Ion_Type3_65 2.857142857 5.714285714 3.361426857 0 # molecule nr 203
278Ion_Type1_137 3.615744857 5.714285714 3.865710857 0 # molecule nr 204
279Ion_Type1_138 3.615744857 5.714285714 2.857142857 0 # molecule nr 205
280Ion_Type3_66 2.857142857 5.714285714 6.218569714 0 # molecule nr 206
281Ion_Type1_139 3.615744857 5.714285714 6.722853714 0 # molecule nr 207
282Ion_Type1_140 3.615744857 5.714285714 5.714285714 0 # molecule nr 208
283Ion_Type3_67 2.857142857 5.714285714 9.075712571 0 # molecule nr 209
284Ion_Type1_141 3.615744857 5.714285714 9.579996571 0 # molecule nr 210
285Ion_Type1_142 3.615744857 5.714285714 8.571428571 0 # molecule nr 211
286Ion_Type3_68 2.857142857 5.714285714 11.932855429 0 # molecule nr 212
287Ion_Type1_143 3.615744857 5.714285714 12.437139429 0 # molecule nr 213
288Ion_Type1_144 3.615744857 5.714285714 11.428571429 0 # molecule nr 214
289Ion_Type3_69 2.857142857 5.714285714 14.789998286 0 # molecule nr 215
290Ion_Type1_145 3.615744857 5.714285714 15.294282286 0 # molecule nr 216
291Ion_Type1_146 3.615744857 5.714285714 14.285714286 0 # molecule nr 217
292Ion_Type3_70 2.857142857 5.714285714 17.647141143 0 # molecule nr 218
293Ion_Type1_147 3.615744857 5.714285714 18.151425143 0 # molecule nr 219
294Ion_Type1_148 3.615744857 5.714285714 17.142857143 0 # molecule nr 220
295Ion_Type3_71 2.857142857 8.571428571 0.504284000 0 # molecule nr 221
296Ion_Type1_149 3.615744857 8.571428571 1.008568000 0 # molecule nr 222
297Ion_Type1_150 3.615744857 8.571428571 0.000000000 0 # molecule nr 223
298Ion_Type3_72 2.857142857 8.571428571 3.361426857 0 # molecule nr 224
299Ion_Type1_151 3.615744857 8.571428571 3.865710857 0 # molecule nr 225
300Ion_Type1_152 3.615744857 8.571428571 2.857142857 0 # molecule nr 226
301Ion_Type3_73 2.857142857 8.571428571 6.218569714 0 # molecule nr 227
302Ion_Type1_153 3.615744857 8.571428571 6.722853714 0 # molecule nr 228
303Ion_Type1_154 3.615744857 8.571428571 5.714285714 0 # molecule nr 229
304Ion_Type3_74 2.857142857 8.571428571 9.075712571 0 # molecule nr 230
305Ion_Type1_155 3.615744857 8.571428571 9.579996571 0 # molecule nr 231
306Ion_Type1_156 3.615744857 8.571428571 8.571428571 0 # molecule nr 232
307Ion_Type3_75 2.857142857 8.571428571 11.932855429 0 # molecule nr 233
308Ion_Type1_157 3.615744857 8.571428571 12.437139429 0 # molecule nr 234
309Ion_Type1_158 3.615744857 8.571428571 11.428571429 0 # molecule nr 235
310Ion_Type3_76 2.857142857 8.571428571 14.789998286 0 # molecule nr 236
311Ion_Type1_159 3.615744857 8.571428571 15.294282286 0 # molecule nr 237
312Ion_Type1_160 3.615744857 8.571428571 14.285714286 0 # molecule nr 238
313Ion_Type3_77 2.857142857 8.571428571 17.647141143 0 # molecule nr 239
314Ion_Type1_161 3.615744857 8.571428571 18.151425143 0 # molecule nr 240
315Ion_Type1_162 3.615744857 8.571428571 17.142857143 0 # molecule nr 241
316Ion_Type3_78 2.857142857 11.428571429 0.504284000 0 # molecule nr 242
317Ion_Type1_163 3.615744857 11.428571429 1.008568000 0 # molecule nr 243
318Ion_Type1_164 3.615744857 11.428571429 0.000000000 0 # molecule nr 244
319Ion_Type3_79 2.857142857 11.428571429 3.361426857 0 # molecule nr 245
320Ion_Type1_165 3.615744857 11.428571429 3.865710857 0 # molecule nr 246
321Ion_Type1_166 3.615744857 11.428571429 2.857142857 0 # molecule nr 247
322Ion_Type3_80 2.857142857 11.428571429 6.218569714 0 # molecule nr 248
323Ion_Type1_167 3.615744857 11.428571429 6.722853714 0 # molecule nr 249
324Ion_Type1_168 3.615744857 11.428571429 5.714285714 0 # molecule nr 250
325Ion_Type3_81 2.857142857 11.428571429 9.075712571 0 # molecule nr 251
326Ion_Type1_169 3.615744857 11.428571429 9.579996571 0 # molecule nr 252
327Ion_Type1_170 3.615744857 11.428571429 8.571428571 0 # molecule nr 253
328Ion_Type3_82 2.857142857 11.428571429 11.932855429 0 # molecule nr 254
329Ion_Type1_171 3.615744857 11.428571429 12.437139429 0 # molecule nr 255
330Ion_Type1_172 3.615744857 11.428571429 11.428571429 0 # molecule nr 256
331Ion_Type3_83 2.857142857 11.428571429 14.789998286 0 # molecule nr 257
332Ion_Type1_173 3.615744857 11.428571429 15.294282286 0 # molecule nr 258
333Ion_Type1_174 3.615744857 11.428571429 14.285714286 0 # molecule nr 259
334Ion_Type3_84 2.857142857 11.428571429 17.647141143 0 # molecule nr 260
335Ion_Type1_175 3.615744857 11.428571429 18.151425143 0 # molecule nr 261
336Ion_Type1_176 3.615744857 11.428571429 17.142857143 0 # molecule nr 262
337Ion_Type3_85 2.857142857 14.285714286 0.504284000 0 # molecule nr 263
338Ion_Type1_177 3.615744857 14.285714286 1.008568000 0 # molecule nr 264
339Ion_Type1_178 3.615744857 14.285714286 0.000000000 0 # molecule nr 265
340Ion_Type3_86 2.857142857 14.285714286 3.361426857 0 # molecule nr 266
341Ion_Type1_179 3.615744857 14.285714286 3.865710857 0 # molecule nr 267
342Ion_Type1_180 3.615744857 14.285714286 2.857142857 0 # molecule nr 268
343Ion_Type3_87 2.857142857 14.285714286 6.218569714 0 # molecule nr 269
344Ion_Type1_181 3.615744857 14.285714286 6.722853714 0 # molecule nr 270
345Ion_Type1_182 3.615744857 14.285714286 5.714285714 0 # molecule nr 271
346Ion_Type3_88 2.857142857 14.285714286 9.075712571 0 # molecule nr 272
347Ion_Type1_183 3.615744857 14.285714286 9.579996571 0 # molecule nr 273
348Ion_Type1_184 3.615744857 14.285714286 8.571428571 0 # molecule nr 274
349Ion_Type3_89 2.857142857 14.285714286 11.932855429 0 # molecule nr 275
350Ion_Type1_185 3.615744857 14.285714286 12.437139429 0 # molecule nr 276
351Ion_Type1_186 3.615744857 14.285714286 11.428571429 0 # molecule nr 277
352Ion_Type3_90 2.857142857 14.285714286 14.789998286 0 # molecule nr 278
353Ion_Type1_187 3.615744857 14.285714286 15.294282286 0 # molecule nr 279
354Ion_Type1_188 3.615744857 14.285714286 14.285714286 0 # molecule nr 280
355Ion_Type3_91 2.857142857 14.285714286 17.647141143 0 # molecule nr 281
356Ion_Type1_189 3.615744857 14.285714286 18.151425143 0 # molecule nr 282
357Ion_Type1_190 3.615744857 14.285714286 17.142857143 0 # molecule nr 283
358Ion_Type3_92 2.857142857 17.142857143 0.504284000 0 # molecule nr 284
359Ion_Type1_191 3.615744857 17.142857143 1.008568000 0 # molecule nr 285
360Ion_Type1_192 3.615744857 17.142857143 0.000000000 0 # molecule nr 286
361Ion_Type3_93 2.857142857 17.142857143 3.361426857 0 # molecule nr 287
362Ion_Type1_193 3.615744857 17.142857143 3.865710857 0 # molecule nr 288
363Ion_Type1_194 3.615744857 17.142857143 2.857142857 0 # molecule nr 289
364Ion_Type3_94 2.857142857 17.142857143 6.218569714 0 # molecule nr 290
365Ion_Type1_195 3.615744857 17.142857143 6.722853714 0 # molecule nr 291
366Ion_Type1_196 3.615744857 17.142857143 5.714285714 0 # molecule nr 292
367Ion_Type3_95 2.857142857 17.142857143 9.075712571 0 # molecule nr 293
368Ion_Type1_197 3.615744857 17.142857143 9.579996571 0 # molecule nr 294
369Ion_Type1_198 3.615744857 17.142857143 8.571428571 0 # molecule nr 295
370Ion_Type3_96 2.857142857 17.142857143 11.932855429 0 # molecule nr 296
371Ion_Type1_199 3.615744857 17.142857143 12.437139429 0 # molecule nr 297
372Ion_Type1_200 3.615744857 17.142857143 11.428571429 0 # molecule nr 298
373Ion_Type3_97 2.857142857 17.142857143 14.789998286 0 # molecule nr 299
374Ion_Type1_201 3.615744857 17.142857143 15.294282286 0 # molecule nr 300
375Ion_Type1_202 3.615744857 17.142857143 14.285714286 0 # molecule nr 301
376Ion_Type3_98 2.857142857 17.142857143 17.647141143 0 # molecule nr 302
377Ion_Type1_203 3.615744857 17.142857143 18.151425143 0 # molecule nr 303
378Ion_Type1_204 3.615744857 17.142857143 17.142857143 0 # molecule nr 304
379Ion_Type3_99 5.714285714 0.000000000 0.504284000 0 # molecule nr 305
380Ion_Type1_205 6.472887714 0.000000000 1.008568000 0 # molecule nr 306
381Ion_Type1_206 6.472887714 0.000000000 0.000000000 0 # molecule nr 307
382Ion_Type3_100 5.714285714 0.000000000 3.361426857 0 # molecule nr 308
383Ion_Type1_207 6.472887714 0.000000000 3.865710857 0 # molecule nr 309
384Ion_Type1_208 6.472887714 0.000000000 2.857142857 0 # molecule nr 310
385Ion_Type3_101 5.714285714 0.000000000 6.218569714 0 # molecule nr 311
386Ion_Type1_209 6.472887714 0.000000000 6.722853714 0 # molecule nr 312
387Ion_Type1_210 6.472887714 0.000000000 5.714285714 0 # molecule nr 313
388Ion_Type3_102 5.714285714 0.000000000 9.075712571 0 # molecule nr 314
389Ion_Type1_211 6.472887714 0.000000000 9.579996571 0 # molecule nr 315
390Ion_Type1_212 6.472887714 0.000000000 8.571428571 0 # molecule nr 316
391Ion_Type3_103 5.714285714 0.000000000 11.932855429 0 # molecule nr 317
392Ion_Type1_213 6.472887714 0.000000000 12.437139429 0 # molecule nr 318
393Ion_Type1_214 6.472887714 0.000000000 11.428571429 0 # molecule nr 319
394Ion_Type3_104 5.714285714 0.000000000 14.789998286 0 # molecule nr 320
395Ion_Type1_215 6.472887714 0.000000000 15.294282286 0 # molecule nr 321
396Ion_Type1_216 6.472887714 0.000000000 14.285714286 0 # molecule nr 322
397Ion_Type3_105 5.714285714 0.000000000 17.647141143 0 # molecule nr 323
398Ion_Type1_217 6.472887714 0.000000000 18.151425143 0 # molecule nr 324
399Ion_Type1_218 6.472887714 0.000000000 17.142857143 0 # molecule nr 325
400Ion_Type3_106 5.714285714 2.857142857 0.504284000 0 # molecule nr 326
401Ion_Type1_219 6.472887714 2.857142857 0.000000000 0 # molecule nr 327
402Ion_Type3_107 5.714285714 2.857142857 6.218569714 0 # molecule nr 328
403Ion_Type1_220 6.472887714 2.857142857 6.722853714 0 # molecule nr 329
404Ion_Type3_108 5.714285714 2.857142857 9.075712571 0 # molecule nr 330
405Ion_Type1_221 6.472887714 2.857142857 9.579996571 0 # molecule nr 331
406Ion_Type1_222 6.472887714 2.857142857 8.571428571 0 # molecule nr 332
407Ion_Type3_109 5.714285714 2.857142857 11.932855429 0 # molecule nr 333
408Ion_Type1_223 6.472887714 2.857142857 12.437139429 0 # molecule nr 334
409Ion_Type1_224 6.472887714 2.857142857 11.428571429 0 # molecule nr 335
410Ion_Type3_110 5.714285714 2.857142857 14.789998286 0 # molecule nr 336
411Ion_Type1_225 6.472887714 2.857142857 15.294282286 0 # molecule nr 337
412Ion_Type1_226 6.472887714 2.857142857 14.285714286 0 # molecule nr 338
413Ion_Type3_111 5.714285714 2.857142857 17.647141143 0 # molecule nr 339
414Ion_Type1_227 6.472887714 2.857142857 18.151425143 0 # molecule nr 340
415Ion_Type1_228 6.472887714 2.857142857 17.142857143 0 # molecule nr 341
416Ion_Type3_112 5.714285714 5.714285714 0.504284000 0 # molecule nr 342
417Ion_Type1_229 6.472887714 5.714285714 1.008568000 0 # molecule nr 343
418Ion_Type1_230 6.472887714 5.714285714 0.000000000 0 # molecule nr 344
419Ion_Type3_113 5.714285714 5.714285714 6.218569714 0 # molecule nr 345
420Ion_Type1_231 6.472887714 5.714285714 6.722853714 0 # molecule nr 346
421Ion_Type1_232 6.472887714 5.714285714 5.714285714 0 # molecule nr 347
422Ion_Type3_114 5.714285714 5.714285714 9.075712571 0 # molecule nr 348
423Ion_Type1_233 6.472887714 5.714285714 9.579996571 0 # molecule nr 349
424Ion_Type1_234 6.472887714 5.714285714 8.571428571 0 # molecule nr 350
425Ion_Type3_115 5.714285714 5.714285714 11.932855429 0 # molecule nr 351
426Ion_Type1_235 6.472887714 5.714285714 12.437139429 0 # molecule nr 352
427Ion_Type1_236 6.472887714 5.714285714 11.428571429 0 # molecule nr 353
428Ion_Type3_116 5.714285714 5.714285714 14.789998286 0 # molecule nr 354
429Ion_Type1_237 6.472887714 5.714285714 15.294282286 0 # molecule nr 355
430Ion_Type1_238 6.472887714 5.714285714 14.285714286 0 # molecule nr 356
431Ion_Type3_117 5.714285714 5.714285714 17.647141143 0 # molecule nr 357
432Ion_Type1_239 6.472887714 5.714285714 18.151425143 0 # molecule nr 358
433Ion_Type1_240 6.472887714 5.714285714 17.142857143 0 # molecule nr 359
434Ion_Type3_118 5.714285714 8.571428571 0.504284000 0 # molecule nr 360
435Ion_Type1_241 6.472887714 8.571428571 1.008568000 0 # molecule nr 361
436Ion_Type1_242 6.472887714 8.571428571 0.000000000 0 # molecule nr 362
437Ion_Type3_119 5.714285714 8.571428571 3.361426857 0 # molecule nr 363
438Ion_Type1_243 6.472887714 8.571428571 3.865710857 0 # molecule nr 364
439Ion_Type1_244 6.472887714 8.571428571 2.857142857 0 # molecule nr 365
440Ion_Type3_120 5.714285714 8.571428571 6.218569714 0 # molecule nr 366
441Ion_Type1_245 6.472887714 8.571428571 6.722853714 0 # molecule nr 367
442Ion_Type1_246 6.472887714 8.571428571 5.714285714 0 # molecule nr 368
443Ion_Type3_121 5.714285714 8.571428571 9.075712571 0 # molecule nr 369
444Ion_Type1_247 6.472887714 8.571428571 9.579996571 0 # molecule nr 370
445Ion_Type1_248 6.472887714 8.571428571 8.571428571 0 # molecule nr 371
446Ion_Type3_122 5.714285714 8.571428571 11.932855429 0 # molecule nr 372
447Ion_Type1_249 6.472887714 8.571428571 12.437139429 0 # molecule nr 373
448Ion_Type1_250 6.472887714 8.571428571 11.428571429 0 # molecule nr 374
449Ion_Type3_123 5.714285714 8.571428571 14.789998286 0 # molecule nr 375
450Ion_Type1_251 6.472887714 8.571428571 15.294282286 0 # molecule nr 376
451Ion_Type1_252 6.472887714 8.571428571 14.285714286 0 # molecule nr 377
452Ion_Type3_124 5.714285714 8.571428571 17.647141143 0 # molecule nr 378
453Ion_Type1_253 6.472887714 8.571428571 18.151425143 0 # molecule nr 379
454Ion_Type1_254 6.472887714 8.571428571 17.142857143 0 # molecule nr 380
455Ion_Type3_125 5.714285714 11.428571429 0.504284000 0 # molecule nr 381
456Ion_Type1_255 6.472887714 11.428571429 1.008568000 0 # molecule nr 382
457Ion_Type1_256 6.472887714 11.428571429 0.000000000 0 # molecule nr 383
458Ion_Type3_126 5.714285714 11.428571429 3.361426857 0 # molecule nr 384
459Ion_Type1_257 6.472887714 11.428571429 3.865710857 0 # molecule nr 385
460Ion_Type1_258 6.472887714 11.428571429 2.857142857 0 # molecule nr 386
461Ion_Type3_127 5.714285714 11.428571429 6.218569714 0 # molecule nr 387
462Ion_Type1_259 6.472887714 11.428571429 6.722853714 0 # molecule nr 388
463Ion_Type1_260 6.472887714 11.428571429 5.714285714 0 # molecule nr 389
464Ion_Type3_128 5.714285714 11.428571429 9.075712571 0 # molecule nr 390
465Ion_Type1_261 6.472887714 11.428571429 9.579996571 0 # molecule nr 391
466Ion_Type1_262 6.472887714 11.428571429 8.571428571 0 # molecule nr 392
467Ion_Type3_129 5.714285714 11.428571429 11.932855429 0 # molecule nr 393
468Ion_Type1_263 6.472887714 11.428571429 12.437139429 0 # molecule nr 394
469Ion_Type1_264 6.472887714 11.428571429 11.428571429 0 # molecule nr 395
470Ion_Type3_130 5.714285714 11.428571429 14.789998286 0 # molecule nr 396
471Ion_Type1_265 6.472887714 11.428571429 15.294282286 0 # molecule nr 397
472Ion_Type1_266 6.472887714 11.428571429 14.285714286 0 # molecule nr 398
473Ion_Type3_131 5.714285714 11.428571429 17.647141143 0 # molecule nr 399
474Ion_Type1_267 6.472887714 11.428571429 18.151425143 0 # molecule nr 400
475Ion_Type1_268 6.472887714 11.428571429 17.142857143 0 # molecule nr 401
476Ion_Type3_132 5.714285714 14.285714286 0.504284000 0 # molecule nr 402
477Ion_Type1_269 6.472887714 14.285714286 1.008568000 0 # molecule nr 403
478Ion_Type1_270 6.472887714 14.285714286 0.000000000 0 # molecule nr 404
479Ion_Type3_133 5.714285714 14.285714286 3.361426857 0 # molecule nr 405
480Ion_Type1_271 6.472887714 14.285714286 3.865710857 0 # molecule nr 406
481Ion_Type1_272 6.472887714 14.285714286 2.857142857 0 # molecule nr 407
482Ion_Type3_134 5.714285714 14.285714286 6.218569714 0 # molecule nr 408
483Ion_Type1_273 6.472887714 14.285714286 6.722853714 0 # molecule nr 409
484Ion_Type1_274 6.472887714 14.285714286 5.714285714 0 # molecule nr 410
485Ion_Type3_135 5.714285714 14.285714286 9.075712571 0 # molecule nr 411
486Ion_Type1_275 6.472887714 14.285714286 9.579996571 0 # molecule nr 412
487Ion_Type1_276 6.472887714 14.285714286 8.571428571 0 # molecule nr 413
488Ion_Type3_136 5.714285714 14.285714286 11.932855429 0 # molecule nr 414
489Ion_Type1_277 6.472887714 14.285714286 12.437139429 0 # molecule nr 415
490Ion_Type1_278 6.472887714 14.285714286 11.428571429 0 # molecule nr 416
491Ion_Type3_137 5.714285714 14.285714286 14.789998286 0 # molecule nr 417
492Ion_Type1_279 6.472887714 14.285714286 15.294282286 0 # molecule nr 418
493Ion_Type1_280 6.472887714 14.285714286 14.285714286 0 # molecule nr 419
494Ion_Type3_138 5.714285714 14.285714286 17.647141143 0 # molecule nr 420
495Ion_Type1_281 6.472887714 14.285714286 18.151425143 0 # molecule nr 421
496Ion_Type1_282 6.472887714 14.285714286 17.142857143 0 # molecule nr 422
497Ion_Type3_139 5.714285714 17.142857143 0.504284000 0 # molecule nr 423
498Ion_Type1_283 6.472887714 17.142857143 1.008568000 0 # molecule nr 424
499Ion_Type1_284 6.472887714 17.142857143 0.000000000 0 # molecule nr 425
500Ion_Type3_140 5.714285714 17.142857143 3.361426857 0 # molecule nr 426
501Ion_Type1_285 6.472887714 17.142857143 3.865710857 0 # molecule nr 427
502Ion_Type1_286 6.472887714 17.142857143 2.857142857 0 # molecule nr 428
503Ion_Type3_141 5.714285714 17.142857143 6.218569714 0 # molecule nr 429
504Ion_Type1_287 6.472887714 17.142857143 6.722853714 0 # molecule nr 430
505Ion_Type1_288 6.472887714 17.142857143 5.714285714 0 # molecule nr 431
506Ion_Type3_142 5.714285714 17.142857143 9.075712571 0 # molecule nr 432
507Ion_Type1_289 6.472887714 17.142857143 9.579996571 0 # molecule nr 433
508Ion_Type1_290 6.472887714 17.142857143 8.571428571 0 # molecule nr 434
509Ion_Type3_143 5.714285714 17.142857143 11.932855429 0 # molecule nr 435
510Ion_Type1_291 6.472887714 17.142857143 12.437139429 0 # molecule nr 436
511Ion_Type1_292 6.472887714 17.142857143 11.428571429 0 # molecule nr 437
512Ion_Type3_144 5.714285714 17.142857143 14.789998286 0 # molecule nr 438
513Ion_Type1_293 6.472887714 17.142857143 15.294282286 0 # molecule nr 439
514Ion_Type1_294 6.472887714 17.142857143 14.285714286 0 # molecule nr 440
515Ion_Type3_145 5.714285714 17.142857143 17.647141143 0 # molecule nr 441
516Ion_Type1_295 6.472887714 17.142857143 18.151425143 0 # molecule nr 442
517Ion_Type1_296 6.472887714 17.142857143 17.142857143 0 # molecule nr 443
518Ion_Type3_146 8.571428571 0.000000000 0.504284000 0 # molecule nr 444
519Ion_Type1_297 9.330030571 0.000000000 1.008568000 0 # molecule nr 445
520Ion_Type1_298 9.330030571 0.000000000 0.000000000 0 # molecule nr 446
521Ion_Type3_147 8.571428571 0.000000000 3.361426857 0 # molecule nr 447
522Ion_Type1_299 9.330030571 0.000000000 3.865710857 0 # molecule nr 448
523Ion_Type1_300 9.330030571 0.000000000 2.857142857 0 # molecule nr 449
524Ion_Type3_148 8.571428571 0.000000000 6.218569714 0 # molecule nr 450
525Ion_Type1_301 9.330030571 0.000000000 6.722853714 0 # molecule nr 451
526Ion_Type1_302 9.330030571 0.000000000 5.714285714 0 # molecule nr 452
527Ion_Type3_149 8.571428571 0.000000000 9.075712571 0 # molecule nr 453
528Ion_Type1_303 9.330030571 0.000000000 9.579996571 0 # molecule nr 454
529Ion_Type1_304 9.330030571 0.000000000 8.571428571 0 # molecule nr 455
530Ion_Type3_150 8.571428571 0.000000000 11.932855429 0 # molecule nr 456
531Ion_Type1_305 9.330030571 0.000000000 12.437139429 0 # molecule nr 457
532Ion_Type1_306 9.330030571 0.000000000 11.428571429 0 # molecule nr 458
533Ion_Type3_151 8.571428571 0.000000000 14.789998286 0 # molecule nr 459
534Ion_Type1_307 9.330030571 0.000000000 15.294282286 0 # molecule nr 460
535Ion_Type1_308 9.330030571 0.000000000 14.285714286 0 # molecule nr 461
536Ion_Type3_152 8.571428571 0.000000000 17.647141143 0 # molecule nr 462
537Ion_Type1_309 9.330030571 0.000000000 18.151425143 0 # molecule nr 463
538Ion_Type1_310 9.330030571 0.000000000 17.142857143 0 # molecule nr 464
539Ion_Type3_153 8.571428571 2.857142857 0.504284000 0 # molecule nr 465
540Ion_Type1_311 9.330030571 2.857142857 0.000000000 0 # molecule nr 466
541Ion_Type1_312 9.330030571 2.857142857 6.722853714 0 # molecule nr 467
542Ion_Type3_154 8.571428571 2.857142857 9.075712571 0 # molecule nr 468
543Ion_Type1_313 9.330030571 2.857142857 9.579996571 0 # molecule nr 469
544Ion_Type1_314 9.330030571 2.857142857 8.571428571 0 # molecule nr 470
545Ion_Type3_155 8.571428571 2.857142857 11.932855429 0 # molecule nr 471
546Ion_Type1_315 9.330030571 2.857142857 12.437139429 0 # molecule nr 472
547Ion_Type1_316 9.330030571 2.857142857 11.428571429 0 # molecule nr 473
548Ion_Type3_156 8.571428571 2.857142857 14.789998286 0 # molecule nr 474
549Ion_Type1_317 9.330030571 2.857142857 15.294282286 0 # molecule nr 475
550Ion_Type1_318 9.330030571 2.857142857 14.285714286 0 # molecule nr 476
551Ion_Type3_157 8.571428571 2.857142857 17.647141143 0 # molecule nr 477
552Ion_Type1_319 9.330030571 2.857142857 18.151425143 0 # molecule nr 478
553Ion_Type1_320 9.330030571 2.857142857 17.142857143 0 # molecule nr 479
554Ion_Type3_158 8.571428571 5.714285714 0.504284000 0 # molecule nr 480
555Ion_Type1_321 9.330030571 5.714285714 0.000000000 0 # molecule nr 481
556Ion_Type1_322 9.330030571 5.714285714 6.722853714 0 # molecule nr 482
557Ion_Type3_159 8.571428571 5.714285714 9.075712571 0 # molecule nr 483
558Ion_Type1_323 9.330030571 5.714285714 9.579996571 0 # molecule nr 484
559Ion_Type1_324 9.330030571 5.714285714 8.571428571 0 # molecule nr 485
560Ion_Type3_160 8.571428571 5.714285714 11.932855429 0 # molecule nr 486
561Ion_Type1_325 9.330030571 5.714285714 12.437139429 0 # molecule nr 487
562Ion_Type1_326 9.330030571 5.714285714 11.428571429 0 # molecule nr 488
563Ion_Type3_161 8.571428571 5.714285714 14.789998286 0 # molecule nr 489
564Ion_Type1_327 9.330030571 5.714285714 15.294282286 0 # molecule nr 490
565Ion_Type1_328 9.330030571 5.714285714 14.285714286 0 # molecule nr 491
566Ion_Type3_162 8.571428571 5.714285714 17.647141143 0 # molecule nr 492
567Ion_Type1_329 9.330030571 5.714285714 18.151425143 0 # molecule nr 493
568Ion_Type1_330 9.330030571 5.714285714 17.142857143 0 # molecule nr 494
569Ion_Type3_163 8.571428571 8.571428571 0.504284000 0 # molecule nr 495
570Ion_Type1_331 9.330030571 8.571428571 1.008568000 0 # molecule nr 496
571Ion_Type1_332 9.330030571 8.571428571 0.000000000 0 # molecule nr 497
572Ion_Type3_164 8.571428571 8.571428571 3.361426857 0 # molecule nr 498
573Ion_Type1_333 9.330030571 8.571428571 3.865710857 0 # molecule nr 499
574Ion_Type1_334 9.330030571 8.571428571 2.857142857 0 # molecule nr 500
575Ion_Type3_165 8.571428571 8.571428571 6.218569714 0 # molecule nr 501
576Ion_Type1_335 9.330030571 8.571428571 6.722853714 0 # molecule nr 502
577Ion_Type1_336 9.330030571 8.571428571 5.714285714 0 # molecule nr 503
578Ion_Type3_166 8.571428571 8.571428571 9.075712571 0 # molecule nr 504
579Ion_Type1_337 9.330030571 8.571428571 9.579996571 0 # molecule nr 505
580Ion_Type1_338 9.330030571 8.571428571 8.571428571 0 # molecule nr 506
581Ion_Type3_167 8.571428571 8.571428571 11.932855429 0 # molecule nr 507
582Ion_Type1_339 9.330030571 8.571428571 12.437139429 0 # molecule nr 508
583Ion_Type1_340 9.330030571 8.571428571 11.428571429 0 # molecule nr 509
584Ion_Type3_168 8.571428571 8.571428571 14.789998286 0 # molecule nr 510
585Ion_Type1_341 9.330030571 8.571428571 15.294282286 0 # molecule nr 511
586Ion_Type1_342 9.330030571 8.571428571 14.285714286 0 # molecule nr 512
587Ion_Type3_169 8.571428571 8.571428571 17.647141143 0 # molecule nr 513
588Ion_Type1_343 9.330030571 8.571428571 18.151425143 0 # molecule nr 514
589Ion_Type1_344 9.330030571 8.571428571 17.142857143 0 # molecule nr 515
590Ion_Type3_170 8.571428571 11.428571429 0.504284000 0 # molecule nr 516
591Ion_Type1_345 9.330030571 11.428571429 1.008568000 0 # molecule nr 517
592Ion_Type1_346 9.330030571 11.428571429 0.000000000 0 # molecule nr 518
593Ion_Type3_171 8.571428571 11.428571429 3.361426857 0 # molecule nr 519
594Ion_Type1_347 9.330030571 11.428571429 3.865710857 0 # molecule nr 520
595Ion_Type1_348 9.330030571 11.428571429 2.857142857 0 # molecule nr 521
596Ion_Type3_172 8.571428571 11.428571429 6.218569714 0 # molecule nr 522
597Ion_Type1_349 9.330030571 11.428571429 6.722853714 0 # molecule nr 523
598Ion_Type1_350 9.330030571 11.428571429 5.714285714 0 # molecule nr 524
599Ion_Type3_173 8.571428571 11.428571429 9.075712571 0 # molecule nr 525
600Ion_Type1_351 9.330030571 11.428571429 9.579996571 0 # molecule nr 526
601Ion_Type1_352 9.330030571 11.428571429 8.571428571 0 # molecule nr 527
602Ion_Type3_174 8.571428571 11.428571429 11.932855429 0 # molecule nr 528
603Ion_Type1_353 9.330030571 11.428571429 12.437139429 0 # molecule nr 529
604Ion_Type1_354 9.330030571 11.428571429 11.428571429 0 # molecule nr 530
605Ion_Type3_175 8.571428571 11.428571429 14.789998286 0 # molecule nr 531
606Ion_Type1_355 9.330030571 11.428571429 15.294282286 0 # molecule nr 532
607Ion_Type1_356 9.330030571 11.428571429 14.285714286 0 # molecule nr 533
608Ion_Type3_176 8.571428571 11.428571429 17.647141143 0 # molecule nr 534
609Ion_Type1_357 9.330030571 11.428571429 18.151425143 0 # molecule nr 535
610Ion_Type1_358 9.330030571 11.428571429 17.142857143 0 # molecule nr 536
611Ion_Type3_177 8.571428571 14.285714286 0.504284000 0 # molecule nr 537
612Ion_Type1_359 9.330030571 14.285714286 1.008568000 0 # molecule nr 538
613Ion_Type1_360 9.330030571 14.285714286 0.000000000 0 # molecule nr 539
614Ion_Type3_178 8.571428571 14.285714286 3.361426857 0 # molecule nr 540
615Ion_Type1_361 9.330030571 14.285714286 3.865710857 0 # molecule nr 541
616Ion_Type1_362 9.330030571 14.285714286 2.857142857 0 # molecule nr 542
617Ion_Type3_179 8.571428571 14.285714286 6.218569714 0 # molecule nr 543
618Ion_Type1_363 9.330030571 14.285714286 6.722853714 0 # molecule nr 544
619Ion_Type1_364 9.330030571 14.285714286 5.714285714 0 # molecule nr 545
620Ion_Type3_180 8.571428571 14.285714286 9.075712571 0 # molecule nr 546
621Ion_Type1_365 9.330030571 14.285714286 9.579996571 0 # molecule nr 547
622Ion_Type1_366 9.330030571 14.285714286 8.571428571 0 # molecule nr 548
623Ion_Type3_181 8.571428571 14.285714286 11.932855429 0 # molecule nr 549
624Ion_Type1_367 9.330030571 14.285714286 12.437139429 0 # molecule nr 550
625Ion_Type1_368 9.330030571 14.285714286 11.428571429 0 # molecule nr 551
626Ion_Type3_182 8.571428571 14.285714286 14.789998286 0 # molecule nr 552
627Ion_Type1_369 9.330030571 14.285714286 15.294282286 0 # molecule nr 553
628Ion_Type1_370 9.330030571 14.285714286 14.285714286 0 # molecule nr 554
629Ion_Type3_183 8.571428571 14.285714286 17.647141143 0 # molecule nr 555
630Ion_Type1_371 9.330030571 14.285714286 18.151425143 0 # molecule nr 556
631Ion_Type1_372 9.330030571 14.285714286 17.142857143 0 # molecule nr 557
632Ion_Type3_184 8.571428571 17.142857143 0.504284000 0 # molecule nr 558
633Ion_Type1_373 9.330030571 17.142857143 1.008568000 0 # molecule nr 559
634Ion_Type1_374 9.330030571 17.142857143 0.000000000 0 # molecule nr 560
635Ion_Type3_185 8.571428571 17.142857143 3.361426857 0 # molecule nr 561
636Ion_Type1_375 9.330030571 17.142857143 3.865710857 0 # molecule nr 562
637Ion_Type1_376 9.330030571 17.142857143 2.857142857 0 # molecule nr 563
638Ion_Type3_186 8.571428571 17.142857143 6.218569714 0 # molecule nr 564
639Ion_Type1_377 9.330030571 17.142857143 6.722853714 0 # molecule nr 565
640Ion_Type1_378 9.330030571 17.142857143 5.714285714 0 # molecule nr 566
641Ion_Type3_187 8.571428571 17.142857143 9.075712571 0 # molecule nr 567
642Ion_Type1_379 9.330030571 17.142857143 9.579996571 0 # molecule nr 568
643Ion_Type1_380 9.330030571 17.142857143 8.571428571 0 # molecule nr 569
644Ion_Type3_188 8.571428571 17.142857143 11.932855429 0 # molecule nr 570
645Ion_Type1_381 9.330030571 17.142857143 12.437139429 0 # molecule nr 571
646Ion_Type1_382 9.330030571 17.142857143 11.428571429 0 # molecule nr 572
647Ion_Type3_189 8.571428571 17.142857143 14.789998286 0 # molecule nr 573
648Ion_Type1_383 9.330030571 17.142857143 15.294282286 0 # molecule nr 574
649Ion_Type1_384 9.330030571 17.142857143 14.285714286 0 # molecule nr 575
650Ion_Type3_190 8.571428571 17.142857143 17.647141143 0 # molecule nr 576
651Ion_Type1_385 9.330030571 17.142857143 18.151425143 0 # molecule nr 577
652Ion_Type1_386 9.330030571 17.142857143 17.142857143 0 # molecule nr 578
653Ion_Type3_191 11.428571429 0.000000000 0.504284000 0 # molecule nr 579
654Ion_Type1_387 12.187173429 0.000000000 1.008568000 0 # molecule nr 580
655Ion_Type1_388 12.187173429 0.000000000 0.000000000 0 # molecule nr 581
656Ion_Type3_192 11.428571429 0.000000000 3.361426857 0 # molecule nr 582
657Ion_Type1_389 12.187173429 0.000000000 3.865710857 0 # molecule nr 583
658Ion_Type1_390 12.187173429 0.000000000 2.857142857 0 # molecule nr 584
659Ion_Type3_193 11.428571429 0.000000000 6.218569714 0 # molecule nr 585
660Ion_Type1_391 12.187173429 0.000000000 6.722853714 0 # molecule nr 586
661Ion_Type1_392 12.187173429 0.000000000 5.714285714 0 # molecule nr 587
662Ion_Type3_194 11.428571429 0.000000000 9.075712571 0 # molecule nr 588
663Ion_Type1_393 12.187173429 0.000000000 9.579996571 0 # molecule nr 589
664Ion_Type1_394 12.187173429 0.000000000 8.571428571 0 # molecule nr 590
665Ion_Type3_195 11.428571429 0.000000000 11.932855429 0 # molecule nr 591
666Ion_Type1_395 12.187173429 0.000000000 12.437139429 0 # molecule nr 592
667Ion_Type1_396 12.187173429 0.000000000 11.428571429 0 # molecule nr 593
668Ion_Type3_196 11.428571429 0.000000000 14.789998286 0 # molecule nr 594
669Ion_Type1_397 12.187173429 0.000000000 15.294282286 0 # molecule nr 595
670Ion_Type1_398 12.187173429 0.000000000 14.285714286 0 # molecule nr 596
671Ion_Type3_197 11.428571429 0.000000000 17.647141143 0 # molecule nr 597
672Ion_Type1_399 12.187173429 0.000000000 18.151425143 0 # molecule nr 598
673Ion_Type1_400 12.187173429 0.000000000 17.142857143 0 # molecule nr 599
674Ion_Type3_198 11.428571429 2.857142857 0.504284000 0 # molecule nr 600
675Ion_Type1_401 12.187173429 2.857142857 1.008568000 0 # molecule nr 601
676Ion_Type1_402 12.187173429 2.857142857 0.000000000 0 # molecule nr 602
677Ion_Type3_199 11.428571429 2.857142857 6.218569714 0 # molecule nr 603
678Ion_Type1_403 12.187173429 2.857142857 6.722853714 0 # molecule nr 604
679Ion_Type1_404 12.187173429 2.857142857 5.714285714 0 # molecule nr 605
680Ion_Type3_200 11.428571429 2.857142857 9.075712571 0 # molecule nr 606
681Ion_Type1_405 12.187173429 2.857142857 9.579996571 0 # molecule nr 607
682Ion_Type1_406 12.187173429 2.857142857 8.571428571 0 # molecule nr 608
683Ion_Type3_201 11.428571429 2.857142857 11.932855429 0 # molecule nr 609
684Ion_Type1_407 12.187173429 2.857142857 12.437139429 0 # molecule nr 610
685Ion_Type1_408 12.187173429 2.857142857 11.428571429 0 # molecule nr 611
686Ion_Type3_202 11.428571429 2.857142857 14.789998286 0 # molecule nr 612
687Ion_Type1_409 12.187173429 2.857142857 15.294282286 0 # molecule nr 613
688Ion_Type1_410 12.187173429 2.857142857 14.285714286 0 # molecule nr 614
689Ion_Type3_203 11.428571429 2.857142857 17.647141143 0 # molecule nr 615
690Ion_Type1_411 12.187173429 2.857142857 18.151425143 0 # molecule nr 616
691Ion_Type1_412 12.187173429 2.857142857 17.142857143 0 # molecule nr 617
692Ion_Type3_204 11.428571429 5.714285714 0.504284000 0 # molecule nr 618
693Ion_Type1_413 12.187173429 5.714285714 1.008568000 0 # molecule nr 619
694Ion_Type1_414 12.187173429 5.714285714 0.000000000 0 # molecule nr 620
695Ion_Type1_415 12.187173429 5.714285714 3.865710857 0 # molecule nr 621
696Ion_Type1_416 12.187173429 5.714285714 2.857142857 0 # molecule nr 622
697Ion_Type3_205 11.428571429 5.714285714 6.218569714 0 # molecule nr 623
698Ion_Type1_417 12.187173429 5.714285714 6.722853714 0 # molecule nr 624
699Ion_Type1_418 12.187173429 5.714285714 5.714285714 0 # molecule nr 625
700Ion_Type3_206 11.428571429 5.714285714 9.075712571 0 # molecule nr 626
701Ion_Type1_419 12.187173429 5.714285714 9.579996571 0 # molecule nr 627
702Ion_Type1_420 12.187173429 5.714285714 8.571428571 0 # molecule nr 628
703Ion_Type3_207 11.428571429 5.714285714 11.932855429 0 # molecule nr 629
704Ion_Type1_421 12.187173429 5.714285714 12.437139429 0 # molecule nr 630
705Ion_Type1_422 12.187173429 5.714285714 11.428571429 0 # molecule nr 631
706Ion_Type3_208 11.428571429 5.714285714 14.789998286 0 # molecule nr 632
707Ion_Type1_423 12.187173429 5.714285714 15.294282286 0 # molecule nr 633
708Ion_Type1_424 12.187173429 5.714285714 14.285714286 0 # molecule nr 634
709Ion_Type3_209 11.428571429 5.714285714 17.647141143 0 # molecule nr 635
710Ion_Type1_425 12.187173429 5.714285714 18.151425143 0 # molecule nr 636
711Ion_Type1_426 12.187173429 5.714285714 17.142857143 0 # molecule nr 637
712Ion_Type3_210 11.428571429 8.571428571 0.504284000 0 # molecule nr 638
713Ion_Type1_427 12.187173429 8.571428571 1.008568000 0 # molecule nr 639
714Ion_Type1_428 12.187173429 8.571428571 0.000000000 0 # molecule nr 640
715Ion_Type3_211 11.428571429 8.571428571 3.361426857 0 # molecule nr 641
716Ion_Type1_429 12.187173429 8.571428571 3.865710857 0 # molecule nr 642
717Ion_Type1_430 12.187173429 8.571428571 2.857142857 0 # molecule nr 643
718Ion_Type3_212 11.428571429 8.571428571 6.218569714 0 # molecule nr 644
719Ion_Type1_431 12.187173429 8.571428571 6.722853714 0 # molecule nr 645
720Ion_Type1_432 12.187173429 8.571428571 5.714285714 0 # molecule nr 646
721Ion_Type3_213 11.428571429 8.571428571 9.075712571 0 # molecule nr 647
722Ion_Type1_433 12.187173429 8.571428571 9.579996571 0 # molecule nr 648
723Ion_Type1_434 12.187173429 8.571428571 8.571428571 0 # molecule nr 649
724Ion_Type3_214 11.428571429 8.571428571 11.932855429 0 # molecule nr 650
725Ion_Type1_435 12.187173429 8.571428571 12.437139429 0 # molecule nr 651
726Ion_Type1_436 12.187173429 8.571428571 11.428571429 0 # molecule nr 652
727Ion_Type3_215 11.428571429 8.571428571 14.789998286 0 # molecule nr 653
728Ion_Type1_437 12.187173429 8.571428571 15.294282286 0 # molecule nr 654
729Ion_Type1_438 12.187173429 8.571428571 14.285714286 0 # molecule nr 655
730Ion_Type3_216 11.428571429 8.571428571 17.647141143 0 # molecule nr 656
731Ion_Type1_439 12.187173429 8.571428571 18.151425143 0 # molecule nr 657
732Ion_Type1_440 12.187173429 8.571428571 17.142857143 0 # molecule nr 658
733Ion_Type3_217 11.428571429 11.428571429 0.504284000 0 # molecule nr 659
734Ion_Type1_441 12.187173429 11.428571429 1.008568000 0 # molecule nr 660
735Ion_Type1_442 12.187173429 11.428571429 0.000000000 0 # molecule nr 661
736Ion_Type3_218 11.428571429 11.428571429 3.361426857 0 # molecule nr 662
737Ion_Type1_443 12.187173429 11.428571429 3.865710857 0 # molecule nr 663
738Ion_Type1_444 12.187173429 11.428571429 2.857142857 0 # molecule nr 664
739Ion_Type3_219 11.428571429 11.428571429 6.218569714 0 # molecule nr 665
740Ion_Type1_445 12.187173429 11.428571429 6.722853714 0 # molecule nr 666
741Ion_Type1_446 12.187173429 11.428571429 5.714285714 0 # molecule nr 667
742Ion_Type3_220 11.428571429 11.428571429 9.075712571 0 # molecule nr 668
743Ion_Type1_447 12.187173429 11.428571429 9.579996571 0 # molecule nr 669
744Ion_Type1_448 12.187173429 11.428571429 8.571428571 0 # molecule nr 670
745Ion_Type3_221 11.428571429 11.428571429 11.932855429 0 # molecule nr 671
746Ion_Type1_449 12.187173429 11.428571429 12.437139429 0 # molecule nr 672
747Ion_Type1_450 12.187173429 11.428571429 11.428571429 0 # molecule nr 673
748Ion_Type3_222 11.428571429 11.428571429 14.789998286 0 # molecule nr 674
749Ion_Type1_451 12.187173429 11.428571429 15.294282286 0 # molecule nr 675
750Ion_Type1_452 12.187173429 11.428571429 14.285714286 0 # molecule nr 676
751Ion_Type3_223 11.428571429 11.428571429 17.647141143 0 # molecule nr 677
752Ion_Type1_453 12.187173429 11.428571429 18.151425143 0 # molecule nr 678
753Ion_Type1_454 12.187173429 11.428571429 17.142857143 0 # molecule nr 679
754Ion_Type3_224 11.428571429 14.285714286 0.504284000 0 # molecule nr 680
755Ion_Type1_455 12.187173429 14.285714286 1.008568000 0 # molecule nr 681
756Ion_Type1_456 12.187173429 14.285714286 0.000000000 0 # molecule nr 682
757Ion_Type3_225 11.428571429 14.285714286 3.361426857 0 # molecule nr 683
758Ion_Type1_457 12.187173429 14.285714286 3.865710857 0 # molecule nr 684
759Ion_Type1_458 12.187173429 14.285714286 2.857142857 0 # molecule nr 685
760Ion_Type3_226 11.428571429 14.285714286 6.218569714 0 # molecule nr 686
761Ion_Type1_459 12.187173429 14.285714286 6.722853714 0 # molecule nr 687
762Ion_Type1_460 12.187173429 14.285714286 5.714285714 0 # molecule nr 688
763Ion_Type3_227 11.428571429 14.285714286 9.075712571 0 # molecule nr 689
764Ion_Type1_461 12.187173429 14.285714286 9.579996571 0 # molecule nr 690
765Ion_Type1_462 12.187173429 14.285714286 8.571428571 0 # molecule nr 691
766Ion_Type3_228 11.428571429 14.285714286 11.932855429 0 # molecule nr 692
767Ion_Type1_463 12.187173429 14.285714286 12.437139429 0 # molecule nr 693
768Ion_Type1_464 12.187173429 14.285714286 11.428571429 0 # molecule nr 694
769Ion_Type3_229 11.428571429 14.285714286 14.789998286 0 # molecule nr 695
770Ion_Type1_465 12.187173429 14.285714286 15.294282286 0 # molecule nr 696
771Ion_Type1_466 12.187173429 14.285714286 14.285714286 0 # molecule nr 697
772Ion_Type3_230 11.428571429 14.285714286 17.647141143 0 # molecule nr 698
773Ion_Type1_467 12.187173429 14.285714286 18.151425143 0 # molecule nr 699
774Ion_Type1_468 12.187173429 14.285714286 17.142857143 0 # molecule nr 700
775Ion_Type3_231 11.428571429 17.142857143 0.504284000 0 # molecule nr 701
776Ion_Type1_469 12.187173429 17.142857143 1.008568000 0 # molecule nr 702
777Ion_Type1_470 12.187173429 17.142857143 0.000000000 0 # molecule nr 703
778Ion_Type3_232 11.428571429 17.142857143 3.361426857 0 # molecule nr 704
779Ion_Type1_471 12.187173429 17.142857143 3.865710857 0 # molecule nr 705
780Ion_Type1_472 12.187173429 17.142857143 2.857142857 0 # molecule nr 706
781Ion_Type3_233 11.428571429 17.142857143 6.218569714 0 # molecule nr 707
782Ion_Type1_473 12.187173429 17.142857143 6.722853714 0 # molecule nr 708
783Ion_Type1_474 12.187173429 17.142857143 5.714285714 0 # molecule nr 709
784Ion_Type3_234 11.428571429 17.142857143 9.075712571 0 # molecule nr 710
785Ion_Type1_475 12.187173429 17.142857143 9.579996571 0 # molecule nr 711
786Ion_Type1_476 12.187173429 17.142857143 8.571428571 0 # molecule nr 712
787Ion_Type3_235 11.428571429 17.142857143 11.932855429 0 # molecule nr 713
788Ion_Type1_477 12.187173429 17.142857143 12.437139429 0 # molecule nr 714
789Ion_Type1_478 12.187173429 17.142857143 11.428571429 0 # molecule nr 715
790Ion_Type3_236 11.428571429 17.142857143 14.789998286 0 # molecule nr 716
791Ion_Type1_479 12.187173429 17.142857143 15.294282286 0 # molecule nr 717
792Ion_Type1_480 12.187173429 17.142857143 14.285714286 0 # molecule nr 718
793Ion_Type3_237 11.428571429 17.142857143 17.647141143 0 # molecule nr 719
794Ion_Type1_481 12.187173429 17.142857143 18.151425143 0 # molecule nr 720
795Ion_Type1_482 12.187173429 17.142857143 17.142857143 0 # molecule nr 721
796Ion_Type3_238 14.285714286 0.000000000 0.504284000 0 # molecule nr 722
797Ion_Type1_483 15.044316286 0.000000000 1.008568000 0 # molecule nr 723
798Ion_Type1_484 15.044316286 0.000000000 0.000000000 0 # molecule nr 724
799Ion_Type3_239 14.285714286 0.000000000 3.361426857 0 # molecule nr 725
800Ion_Type1_485 15.044316286 0.000000000 3.865710857 0 # molecule nr 726
801Ion_Type1_486 15.044316286 0.000000000 2.857142857 0 # molecule nr 727
802Ion_Type3_240 14.285714286 0.000000000 6.218569714 0 # molecule nr 728
803Ion_Type1_487 15.044316286 0.000000000 6.722853714 0 # molecule nr 729
804Ion_Type1_488 15.044316286 0.000000000 5.714285714 0 # molecule nr 730
805Ion_Type3_241 14.285714286 0.000000000 9.075712571 0 # molecule nr 731
806Ion_Type1_489 15.044316286 0.000000000 9.579996571 0 # molecule nr 732
807Ion_Type1_490 15.044316286 0.000000000 8.571428571 0 # molecule nr 733
808Ion_Type3_242 14.285714286 0.000000000 11.932855429 0 # molecule nr 734
809Ion_Type1_491 15.044316286 0.000000000 12.437139429 0 # molecule nr 735
810Ion_Type1_492 15.044316286 0.000000000 11.428571429 0 # molecule nr 736
811Ion_Type3_243 14.285714286 0.000000000 14.789998286 0 # molecule nr 737
812Ion_Type1_493 15.044316286 0.000000000 15.294282286 0 # molecule nr 738
813Ion_Type1_494 15.044316286 0.000000000 14.285714286 0 # molecule nr 739
814Ion_Type3_244 14.285714286 0.000000000 17.647141143 0 # molecule nr 740
815Ion_Type1_495 15.044316286 0.000000000 18.151425143 0 # molecule nr 741
816Ion_Type1_496 15.044316286 0.000000000 17.142857143 0 # molecule nr 742
817Ion_Type3_245 14.285714286 2.857142857 0.504284000 0 # molecule nr 743
818Ion_Type1_497 15.044316286 2.857142857 1.008568000 0 # molecule nr 744
819Ion_Type1_498 15.044316286 2.857142857 0.000000000 0 # molecule nr 745
820Ion_Type3_246 14.285714286 2.857142857 3.361426857 0 # molecule nr 746
821Ion_Type1_499 15.044316286 2.857142857 3.865710857 0 # molecule nr 747
822Ion_Type1_500 15.044316286 2.857142857 2.857142857 0 # molecule nr 748
823Ion_Type3_247 14.285714286 2.857142857 6.218569714 0 # molecule nr 749
824Ion_Type1_501 15.044316286 2.857142857 6.722853714 0 # molecule nr 750
825Ion_Type1_502 15.044316286 2.857142857 5.714285714 0 # molecule nr 751
826Ion_Type3_248 14.285714286 2.857142857 9.075712571 0 # molecule nr 752
827Ion_Type1_503 15.044316286 2.857142857 9.579996571 0 # molecule nr 753
828Ion_Type1_504 15.044316286 2.857142857 8.571428571 0 # molecule nr 754
829Ion_Type3_249 14.285714286 2.857142857 11.932855429 0 # molecule nr 755
830Ion_Type1_505 15.044316286 2.857142857 12.437139429 0 # molecule nr 756
831Ion_Type1_506 15.044316286 2.857142857 11.428571429 0 # molecule nr 757
832Ion_Type3_250 14.285714286 2.857142857 14.789998286 0 # molecule nr 758
833Ion_Type1_507 15.044316286 2.857142857 15.294282286 0 # molecule nr 759
834Ion_Type1_508 15.044316286 2.857142857 14.285714286 0 # molecule nr 760
835Ion_Type3_251 14.285714286 2.857142857 17.647141143 0 # molecule nr 761
836Ion_Type1_509 15.044316286 2.857142857 18.151425143 0 # molecule nr 762
837Ion_Type1_510 15.044316286 2.857142857 17.142857143 0 # molecule nr 763
838Ion_Type3_252 14.285714286 5.714285714 0.504284000 0 # molecule nr 764
839Ion_Type1_511 15.044316286 5.714285714 1.008568000 0 # molecule nr 765
840Ion_Type1_512 15.044316286 5.714285714 0.000000000 0 # molecule nr 766
841Ion_Type3_253 14.285714286 5.714285714 3.361426857 0 # molecule nr 767
842Ion_Type1_513 15.044316286 5.714285714 3.865710857 0 # molecule nr 768
843Ion_Type1_514 15.044316286 5.714285714 2.857142857 0 # molecule nr 769
844Ion_Type3_254 14.285714286 5.714285714 6.218569714 0 # molecule nr 770
845Ion_Type1_515 15.044316286 5.714285714 6.722853714 0 # molecule nr 771
846Ion_Type1_516 15.044316286 5.714285714 5.714285714 0 # molecule nr 772
847Ion_Type3_255 14.285714286 5.714285714 9.075712571 0 # molecule nr 773
848Ion_Type1_517 15.044316286 5.714285714 9.579996571 0 # molecule nr 774
849Ion_Type1_518 15.044316286 5.714285714 8.571428571 0 # molecule nr 775
850Ion_Type3_256 14.285714286 5.714285714 11.932855429 0 # molecule nr 776
851Ion_Type1_519 15.044316286 5.714285714 12.437139429 0 # molecule nr 777
852Ion_Type1_520 15.044316286 5.714285714 11.428571429 0 # molecule nr 778
853Ion_Type3_257 14.285714286 5.714285714 14.789998286 0 # molecule nr 779
854Ion_Type1_521 15.044316286 5.714285714 15.294282286 0 # molecule nr 780
855Ion_Type1_522 15.044316286 5.714285714 14.285714286 0 # molecule nr 781
856Ion_Type3_258 14.285714286 5.714285714 17.647141143 0 # molecule nr 782
857Ion_Type1_523 15.044316286 5.714285714 18.151425143 0 # molecule nr 783
858Ion_Type1_524 15.044316286 5.714285714 17.142857143 0 # molecule nr 784
859Ion_Type3_259 14.285714286 8.571428571 0.504284000 0 # molecule nr 785
860Ion_Type1_525 15.044316286 8.571428571 1.008568000 0 # molecule nr 786
861Ion_Type1_526 15.044316286 8.571428571 0.000000000 0 # molecule nr 787
862Ion_Type3_260 14.285714286 8.571428571 3.361426857 0 # molecule nr 788
863Ion_Type1_527 15.044316286 8.571428571 3.865710857 0 # molecule nr 789
864Ion_Type1_528 15.044316286 8.571428571 2.857142857 0 # molecule nr 790
865Ion_Type3_261 14.285714286 8.571428571 6.218569714 0 # molecule nr 791
866Ion_Type1_529 15.044316286 8.571428571 6.722853714 0 # molecule nr 792
867Ion_Type1_530 15.044316286 8.571428571 5.714285714 0 # molecule nr 793
868Ion_Type3_262 14.285714286 8.571428571 9.075712571 0 # molecule nr 794
869Ion_Type1_531 15.044316286 8.571428571 9.579996571 0 # molecule nr 795
870Ion_Type1_532 15.044316286 8.571428571 8.571428571 0 # molecule nr 796
871Ion_Type3_263 14.285714286 8.571428571 11.932855429 0 # molecule nr 797
872Ion_Type1_533 15.044316286 8.571428571 12.437139429 0 # molecule nr 798
873Ion_Type1_534 15.044316286 8.571428571 11.428571429 0 # molecule nr 799
874Ion_Type3_264 14.285714286 8.571428571 14.789998286 0 # molecule nr 800
875Ion_Type1_535 15.044316286 8.571428571 15.294282286 0 # molecule nr 801
876Ion_Type1_536 15.044316286 8.571428571 14.285714286 0 # molecule nr 802
877Ion_Type3_265 14.285714286 8.571428571 17.647141143 0 # molecule nr 803
878Ion_Type1_537 15.044316286 8.571428571 18.151425143 0 # molecule nr 804
879Ion_Type1_538 15.044316286 8.571428571 17.142857143 0 # molecule nr 805
880Ion_Type3_266 14.285714286 11.428571429 0.504284000 0 # molecule nr 806
881Ion_Type1_539 15.044316286 11.428571429 1.008568000 0 # molecule nr 807
882Ion_Type1_540 15.044316286 11.428571429 0.000000000 0 # molecule nr 808
883Ion_Type3_267 14.285714286 11.428571429 3.361426857 0 # molecule nr 809
884Ion_Type1_541 15.044316286 11.428571429 3.865710857 0 # molecule nr 810
885Ion_Type1_542 15.044316286 11.428571429 2.857142857 0 # molecule nr 811
886Ion_Type3_268 14.285714286 11.428571429 6.218569714 0 # molecule nr 812
887Ion_Type1_543 15.044316286 11.428571429 6.722853714 0 # molecule nr 813
888Ion_Type1_544 15.044316286 11.428571429 5.714285714 0 # molecule nr 814
889Ion_Type3_269 14.285714286 11.428571429 9.075712571 0 # molecule nr 815
890Ion_Type1_545 15.044316286 11.428571429 9.579996571 0 # molecule nr 816
891Ion_Type1_546 15.044316286 11.428571429 8.571428571 0 # molecule nr 817
892Ion_Type3_270 14.285714286 11.428571429 11.932855429 0 # molecule nr 818
893Ion_Type1_547 15.044316286 11.428571429 12.437139429 0 # molecule nr 819
894Ion_Type1_548 15.044316286 11.428571429 11.428571429 0 # molecule nr 820
895Ion_Type3_271 14.285714286 11.428571429 14.789998286 0 # molecule nr 821
896Ion_Type1_549 15.044316286 11.428571429 15.294282286 0 # molecule nr 822
897Ion_Type1_550 15.044316286 11.428571429 14.285714286 0 # molecule nr 823
898Ion_Type3_272 14.285714286 11.428571429 17.647141143 0 # molecule nr 824
899Ion_Type1_551 15.044316286 11.428571429 18.151425143 0 # molecule nr 825
900Ion_Type1_552 15.044316286 11.428571429 17.142857143 0 # molecule nr 826
901Ion_Type3_273 14.285714286 14.285714286 0.504284000 0 # molecule nr 827
902Ion_Type1_553 15.044316286 14.285714286 1.008568000 0 # molecule nr 828
903Ion_Type1_554 15.044316286 14.285714286 0.000000000 0 # molecule nr 829
904Ion_Type3_274 14.285714286 14.285714286 3.361426857 0 # molecule nr 830
905Ion_Type1_555 15.044316286 14.285714286 3.865710857 0 # molecule nr 831
906Ion_Type1_556 15.044316286 14.285714286 2.857142857 0 # molecule nr 832
907Ion_Type3_275 14.285714286 14.285714286 6.218569714 0 # molecule nr 833
908Ion_Type1_557 15.044316286 14.285714286 6.722853714 0 # molecule nr 834
909Ion_Type1_558 15.044316286 14.285714286 5.714285714 0 # molecule nr 835
910Ion_Type3_276 14.285714286 14.285714286 9.075712571 0 # molecule nr 836
911Ion_Type1_559 15.044316286 14.285714286 9.579996571 0 # molecule nr 837
912Ion_Type1_560 15.044316286 14.285714286 8.571428571 0 # molecule nr 838
913Ion_Type3_277 14.285714286 14.285714286 11.932855429 0 # molecule nr 839
914Ion_Type1_561 15.044316286 14.285714286 12.437139429 0 # molecule nr 840
915Ion_Type1_562 15.044316286 14.285714286 11.428571429 0 # molecule nr 841
916Ion_Type3_278 14.285714286 14.285714286 14.789998286 0 # molecule nr 842
917Ion_Type1_563 15.044316286 14.285714286 15.294282286 0 # molecule nr 843
918Ion_Type1_564 15.044316286 14.285714286 14.285714286 0 # molecule nr 844
919Ion_Type3_279 14.285714286 14.285714286 17.647141143 0 # molecule nr 845
920Ion_Type1_565 15.044316286 14.285714286 18.151425143 0 # molecule nr 846
921Ion_Type1_566 15.044316286 14.285714286 17.142857143 0 # molecule nr 847
922Ion_Type3_280 14.285714286 17.142857143 0.504284000 0 # molecule nr 848
923Ion_Type1_567 15.044316286 17.142857143 1.008568000 0 # molecule nr 849
924Ion_Type1_568 15.044316286 17.142857143 0.000000000 0 # molecule nr 850
925Ion_Type3_281 14.285714286 17.142857143 3.361426857 0 # molecule nr 851
926Ion_Type1_569 15.044316286 17.142857143 3.865710857 0 # molecule nr 852
927Ion_Type1_570 15.044316286 17.142857143 2.857142857 0 # molecule nr 853
928Ion_Type3_282 14.285714286 17.142857143 6.218569714 0 # molecule nr 854
929Ion_Type1_571 15.044316286 17.142857143 6.722853714 0 # molecule nr 855
930Ion_Type1_572 15.044316286 17.142857143 5.714285714 0 # molecule nr 856
931Ion_Type3_283 14.285714286 17.142857143 9.075712571 0 # molecule nr 857
932Ion_Type1_573 15.044316286 17.142857143 9.579996571 0 # molecule nr 858
933Ion_Type1_574 15.044316286 17.142857143 8.571428571 0 # molecule nr 859
934Ion_Type3_284 14.285714286 17.142857143 11.932855429 0 # molecule nr 860
935Ion_Type1_575 15.044316286 17.142857143 12.437139429 0 # molecule nr 861
936Ion_Type1_576 15.044316286 17.142857143 11.428571429 0 # molecule nr 862
937Ion_Type3_285 14.285714286 17.142857143 14.789998286 0 # molecule nr 863
938Ion_Type1_577 15.044316286 17.142857143 15.294282286 0 # molecule nr 864
939Ion_Type1_578 15.044316286 17.142857143 14.285714286 0 # molecule nr 865
940Ion_Type3_286 14.285714286 17.142857143 17.647141143 0 # molecule nr 866
941Ion_Type1_579 15.044316286 17.142857143 18.151425143 0 # molecule nr 867
942Ion_Type1_580 15.044316286 17.142857143 17.142857143 0 # molecule nr 868
943Ion_Type3_287 17.142857143 0.000000000 0.504284000 0 # molecule nr 869
944Ion_Type1_581 17.901459143 0.000000000 1.008568000 0 # molecule nr 870
945Ion_Type1_582 17.901459143 0.000000000 0.000000000 0 # molecule nr 871
946Ion_Type3_288 17.142857143 0.000000000 3.361426857 0 # molecule nr 872
947Ion_Type1_583 17.901459143 0.000000000 3.865710857 0 # molecule nr 873
948Ion_Type1_584 17.901459143 0.000000000 2.857142857 0 # molecule nr 874
949Ion_Type3_289 17.142857143 0.000000000 6.218569714 0 # molecule nr 875
950Ion_Type1_585 17.901459143 0.000000000 6.722853714 0 # molecule nr 876
951Ion_Type1_586 17.901459143 0.000000000 5.714285714 0 # molecule nr 877
952Ion_Type3_290 17.142857143 0.000000000 9.075712571 0 # molecule nr 878
953Ion_Type1_587 17.901459143 0.000000000 9.579996571 0 # molecule nr 879
954Ion_Type1_588 17.901459143 0.000000000 8.571428571 0 # molecule nr 880
955Ion_Type3_291 17.142857143 0.000000000 11.932855429 0 # molecule nr 881
956Ion_Type1_589 17.901459143 0.000000000 12.437139429 0 # molecule nr 882
957Ion_Type1_590 17.901459143 0.000000000 11.428571429 0 # molecule nr 883
958Ion_Type3_292 17.142857143 0.000000000 14.789998286 0 # molecule nr 884
959Ion_Type1_591 17.901459143 0.000000000 15.294282286 0 # molecule nr 885
960Ion_Type1_592 17.901459143 0.000000000 14.285714286 0 # molecule nr 886
961Ion_Type3_293 17.142857143 0.000000000 17.647141143 0 # molecule nr 887
962Ion_Type1_593 17.901459143 0.000000000 18.151425143 0 # molecule nr 888
963Ion_Type1_594 17.901459143 0.000000000 17.142857143 0 # molecule nr 889
964Ion_Type3_294 17.142857143 2.857142857 0.504284000 0 # molecule nr 890
965Ion_Type1_595 17.901459143 2.857142857 1.008568000 0 # molecule nr 891
966Ion_Type1_596 17.901459143 2.857142857 0.000000000 0 # molecule nr 892
967Ion_Type3_295 17.142857143 2.857142857 3.361426857 0 # molecule nr 893
968Ion_Type1_597 17.901459143 2.857142857 3.865710857 0 # molecule nr 894
969Ion_Type1_598 17.901459143 2.857142857 2.857142857 0 # molecule nr 895
970Ion_Type3_296 17.142857143 2.857142857 6.218569714 0 # molecule nr 896
971Ion_Type1_599 17.901459143 2.857142857 6.722853714 0 # molecule nr 897
972Ion_Type1_600 17.901459143 2.857142857 5.714285714 0 # molecule nr 898
973Ion_Type3_297 17.142857143 2.857142857 9.075712571 0 # molecule nr 899
974Ion_Type1_601 17.901459143 2.857142857 9.579996571 0 # molecule nr 900
975Ion_Type1_602 17.901459143 2.857142857 8.571428571 0 # molecule nr 901
976Ion_Type3_298 17.142857143 2.857142857 11.932855429 0 # molecule nr 902
977Ion_Type1_603 17.901459143 2.857142857 12.437139429 0 # molecule nr 903
978Ion_Type1_604 17.901459143 2.857142857 11.428571429 0 # molecule nr 904
979Ion_Type3_299 17.142857143 2.857142857 14.789998286 0 # molecule nr 905
980Ion_Type1_605 17.901459143 2.857142857 15.294282286 0 # molecule nr 906
981Ion_Type1_606 17.901459143 2.857142857 14.285714286 0 # molecule nr 907
982Ion_Type3_300 17.142857143 2.857142857 17.647141143 0 # molecule nr 908
983Ion_Type1_607 17.901459143 2.857142857 18.151425143 0 # molecule nr 909
984Ion_Type1_608 17.901459143 2.857142857 17.142857143 0 # molecule nr 910
985Ion_Type3_301 17.142857143 5.714285714 0.504284000 0 # molecule nr 911
986Ion_Type1_609 17.901459143 5.714285714 1.008568000 0 # molecule nr 912
987Ion_Type1_610 17.901459143 5.714285714 0.000000000 0 # molecule nr 913
988Ion_Type3_302 17.142857143 5.714285714 3.361426857 0 # molecule nr 914
989Ion_Type1_611 17.901459143 5.714285714 3.865710857 0 # molecule nr 915
990Ion_Type1_612 17.901459143 5.714285714 2.857142857 0 # molecule nr 916
991Ion_Type3_303 17.142857143 5.714285714 6.218569714 0 # molecule nr 917
992Ion_Type1_613 17.901459143 5.714285714 6.722853714 0 # molecule nr 918
993Ion_Type1_614 17.901459143 5.714285714 5.714285714 0 # molecule nr 919
994Ion_Type3_304 17.142857143 5.714285714 9.075712571 0 # molecule nr 920
995Ion_Type1_615 17.901459143 5.714285714 9.579996571 0 # molecule nr 921
996Ion_Type1_616 17.901459143 5.714285714 8.571428571 0 # molecule nr 922
997Ion_Type3_305 17.142857143 5.714285714 11.932855429 0 # molecule nr 923
998Ion_Type1_617 17.901459143 5.714285714 12.437139429 0 # molecule nr 924
999Ion_Type1_618 17.901459143 5.714285714 11.428571429 0 # molecule nr 925
1000Ion_Type3_306 17.142857143 5.714285714 14.789998286 0 # molecule nr 926
1001Ion_Type1_619 17.901459143 5.714285714 15.294282286 0 # molecule nr 927
1002Ion_Type1_620 17.901459143 5.714285714 14.285714286 0 # molecule nr 928
1003Ion_Type3_307 17.142857143 5.714285714 17.647141143 0 # molecule nr 929
1004Ion_Type1_621 17.901459143 5.714285714 18.151425143 0 # molecule nr 930
1005Ion_Type1_622 17.901459143 5.714285714 17.142857143 0 # molecule nr 931
1006Ion_Type3_308 17.142857143 8.571428571 0.504284000 0 # molecule nr 932
1007Ion_Type1_623 17.901459143 8.571428571 1.008568000 0 # molecule nr 933
1008Ion_Type1_624 17.901459143 8.571428571 0.000000000 0 # molecule nr 934
1009Ion_Type3_309 17.142857143 8.571428571 3.361426857 0 # molecule nr 935
1010Ion_Type1_625 17.901459143 8.571428571 3.865710857 0 # molecule nr 936
1011Ion_Type1_626 17.901459143 8.571428571 2.857142857 0 # molecule nr 937
1012Ion_Type3_310 17.142857143 8.571428571 6.218569714 0 # molecule nr 938
1013Ion_Type1_627 17.901459143 8.571428571 6.722853714 0 # molecule nr 939
1014Ion_Type1_628 17.901459143 8.571428571 5.714285714 0 # molecule nr 940
1015Ion_Type3_311 17.142857143 8.571428571 9.075712571 0 # molecule nr 941
1016Ion_Type1_629 17.901459143 8.571428571 9.579996571 0 # molecule nr 942
1017Ion_Type1_630 17.901459143 8.571428571 8.571428571 0 # molecule nr 943
1018Ion_Type3_312 17.142857143 8.571428571 11.932855429 0 # molecule nr 944
1019Ion_Type1_631 17.901459143 8.571428571 12.437139429 0 # molecule nr 945
1020Ion_Type1_632 17.901459143 8.571428571 11.428571429 0 # molecule nr 946
1021Ion_Type3_313 17.142857143 8.571428571 14.789998286 0 # molecule nr 947
1022Ion_Type1_633 17.901459143 8.571428571 15.294282286 0 # molecule nr 948
1023Ion_Type1_634 17.901459143 8.571428571 14.285714286 0 # molecule nr 949
1024Ion_Type3_314 17.142857143 8.571428571 17.647141143 0 # molecule nr 950
1025Ion_Type1_635 17.901459143 8.571428571 18.151425143 0 # molecule nr 951
1026Ion_Type1_636 17.901459143 8.571428571 17.142857143 0 # molecule nr 952
1027Ion_Type3_315 17.142857143 11.428571429 0.504284000 0 # molecule nr 953
1028Ion_Type1_637 17.901459143 11.428571429 1.008568000 0 # molecule nr 954
1029Ion_Type1_638 17.901459143 11.428571429 0.000000000 0 # molecule nr 955
1030Ion_Type3_316 17.142857143 11.428571429 3.361426857 0 # molecule nr 956
1031Ion_Type1_639 17.901459143 11.428571429 3.865710857 0 # molecule nr 957
1032Ion_Type1_640 17.901459143 11.428571429 2.857142857 0 # molecule nr 958
1033Ion_Type3_317 17.142857143 11.428571429 6.218569714 0 # molecule nr 959
1034Ion_Type1_641 17.901459143 11.428571429 6.722853714 0 # molecule nr 960
1035Ion_Type1_642 17.901459143 11.428571429 5.714285714 0 # molecule nr 961
1036Ion_Type3_318 17.142857143 11.428571429 9.075712571 0 # molecule nr 962
1037Ion_Type1_643 17.901459143 11.428571429 9.579996571 0 # molecule nr 963
1038Ion_Type1_644 17.901459143 11.428571429 8.571428571 0 # molecule nr 964
1039Ion_Type3_319 17.142857143 11.428571429 11.932855429 0 # molecule nr 965
1040Ion_Type1_645 17.901459143 11.428571429 12.437139429 0 # molecule nr 966
1041Ion_Type1_646 17.901459143 11.428571429 11.428571429 0 # molecule nr 967
1042Ion_Type3_320 17.142857143 11.428571429 14.789998286 0 # molecule nr 968
1043Ion_Type1_647 17.901459143 11.428571429 15.294282286 0 # molecule nr 969
1044Ion_Type1_648 17.901459143 11.428571429 14.285714286 0 # molecule nr 970
1045Ion_Type3_321 17.142857143 11.428571429 17.647141143 0 # molecule nr 971
1046Ion_Type1_649 17.901459143 11.428571429 18.151425143 0 # molecule nr 972
1047Ion_Type1_650 17.901459143 11.428571429 17.142857143 0 # molecule nr 973
1048Ion_Type3_322 17.142857143 14.285714286 0.504284000 0 # molecule nr 974
1049Ion_Type1_651 17.901459143 14.285714286 1.008568000 0 # molecule nr 975
1050Ion_Type1_652 17.901459143 14.285714286 0.000000000 0 # molecule nr 976
1051Ion_Type3_323 17.142857143 14.285714286 3.361426857 0 # molecule nr 977
1052Ion_Type1_653 17.901459143 14.285714286 3.865710857 0 # molecule nr 978
1053Ion_Type1_654 17.901459143 14.285714286 2.857142857 0 # molecule nr 979
1054Ion_Type3_324 17.142857143 14.285714286 6.218569714 0 # molecule nr 980
1055Ion_Type1_655 17.901459143 14.285714286 6.722853714 0 # molecule nr 981
1056Ion_Type1_656 17.901459143 14.285714286 5.714285714 0 # molecule nr 982
1057Ion_Type3_325 17.142857143 14.285714286 9.075712571 0 # molecule nr 983
1058Ion_Type1_657 17.901459143 14.285714286 9.579996571 0 # molecule nr 984
1059Ion_Type1_658 17.901459143 14.285714286 8.571428571 0 # molecule nr 985
1060Ion_Type3_326 17.142857143 14.285714286 11.932855429 0 # molecule nr 986
1061Ion_Type1_659 17.901459143 14.285714286 12.437139429 0 # molecule nr 987
1062Ion_Type1_660 17.901459143 14.285714286 11.428571429 0 # molecule nr 988
1063Ion_Type3_327 17.142857143 14.285714286 14.789998286 0 # molecule nr 989
1064Ion_Type1_661 17.901459143 14.285714286 15.294282286 0 # molecule nr 990
1065Ion_Type1_662 17.901459143 14.285714286 14.285714286 0 # molecule nr 991
1066Ion_Type3_328 17.142857143 14.285714286 17.647141143 0 # molecule nr 992
1067Ion_Type1_663 17.901459143 14.285714286 18.151425143 0 # molecule nr 993
1068Ion_Type1_664 17.901459143 14.285714286 17.142857143 0 # molecule nr 994
1069Ion_Type3_329 17.142857143 17.142857143 0.504284000 0 # molecule nr 995
1070Ion_Type1_665 17.901459143 17.142857143 1.008568000 0 # molecule nr 996
1071Ion_Type1_666 17.901459143 17.142857143 0.000000000 0 # molecule nr 997
1072Ion_Type3_330 17.142857143 17.142857143 3.361426857 0 # molecule nr 998
1073Ion_Type1_667 17.901459143 17.142857143 3.865710857 0 # molecule nr 999
1074Ion_Type1_668 17.901459143 17.142857143 2.857142857 0 # molecule nr 1000
1075Ion_Type3_331 17.142857143 17.142857143 6.218569714 0 # molecule nr 1001
1076Ion_Type1_669 17.901459143 17.142857143 6.722853714 0 # molecule nr 1002
1077Ion_Type1_670 17.901459143 17.142857143 5.714285714 0 # molecule nr 1003
1078Ion_Type3_332 17.142857143 17.142857143 9.075712571 0 # molecule nr 1004
1079Ion_Type1_671 17.901459143 17.142857143 9.579996571 0 # molecule nr 1005
1080Ion_Type1_672 17.901459143 17.142857143 8.571428571 0 # molecule nr 1006
1081Ion_Type3_333 17.142857143 17.142857143 11.932855429 0 # molecule nr 1007
1082Ion_Type1_673 17.901459143 17.142857143 12.437139429 0 # molecule nr 1008
1083Ion_Type1_674 17.901459143 17.142857143 11.428571429 0 # molecule nr 1009
1084Ion_Type3_334 17.142857143 17.142857143 14.789998286 0 # molecule nr 1010
1085Ion_Type1_675 17.901459143 17.142857143 15.294282286 0 # molecule nr 1011
1086Ion_Type1_676 17.901459143 17.142857143 14.285714286 0 # molecule nr 1012
1087Ion_Type3_335 17.142857143 17.142857143 17.647141143 0 # molecule nr 1013
1088Ion_Type1_677 17.901459143 17.142857143 18.151425143 0 # molecule nr 1014
1089Ion_Type1_678 17.901459143 17.142857143 17.142857143 0 # molecule nr 1015
Note: See TracBrowser for help on using the repository browser.