source: tests/regression/Filling/1/post/test.conf@ bf0edf

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 bf0edf was 274d45, checked in by Frederik Heber <heber@…>, 15 years ago

FIX: Atoms were stored not in the sequence they were loaded.

  1. The main problem is molecule::atomSet which is a set<atom *>, i.e. atoms are sorted by their appearance in memory. As memory need not be allocated sequentially, this gives rise to extreme arbitririty which is not desired. Instead the atoms should be stored in the sequence they were loaded/created. The solution is as follows:
  • config::SaveAll()
  • molecule::atomSet is now a list<atom *>
  • molecule::atomIds is a new set<atomId_t> (atomIdSet) which controls that (global) ids remain unique in the no more Atomset's set (but list)
  • molecule::erase() erases also in atomIds
  • molecule::insert() checks whether id is present by atomIds
  • molecule::find() as std::list does not have a find, we just go through the list until the object is found (or not), this may be speeded up by another internal list.
  • molecule::InternalPointer made lots of confusion as virtual function GoToFirst() is const, hence begin() (needed therein) returns const_iterator, which then cannot be simply re-cast into an iterator: We make it a pointer, reinterpret_cast the pointer and reference it back. Although InternalPointer is mutable, the compiler cannot use the non-const function begin() (it cannot be made const, as overloading is not allowed). (this is noted in the code also extensively.)
  • molecule::containsAtom() does not use count but the new find, as it returns only boolean anyway.
  • rewrote MoleculeListClass::SimpleMerge() to get rid of the extra iterator, as we remove all atoms in the end anyway.
  • FIX: MoleculeListClass::SimpleMultiMerge() - the created mol was not inserted into the moleculelist in the end, although it is the only one to remain.
  1. All other databases had missing headers with respect to those stored in elements_db.cpp. Hence, valence of hydrogen was not parsed and this caused several failures in CalculateOrbitals() (Psi numbers and MaxMinSetp in pcp conf file).
  1. Subsequenytly, various test cases (12, 21, 30, 31, 36-38, 39) were broken. This had two reasons:
  • Seemingly, CalculateOrbitals() was broken before hence MaxMinStep (pcp config) and MaxPsiDouble/PsiMaxNn[Up|Down] were always 0. (10-21,30-31,39)
  • As the order is now correct, fixes from commits c9217161ec2a5d5db508557fe98a32068461f45b and 22a6da8380911571debebd69444d2615450bbbd8 were obselete and have been reverted (order of the Ion?_Type...): Molecules/6 (30), Molecules/7 (31), Filling/1 (39)
  • Due to different ordering, Tesselation/3 (38) had completely different .dat file (though same tesselation)
  • r3d had small differences, mostly order or epsilon (0 not being 0 but ..-e16), hence diffing was deactivated, as r3d is deprecated anyway (since vmd can render triangles as well and better).

Signed-off-by: Frederik Heber <heber@…>
  • 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 1350 # 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 1350 # 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 1350 # here: specifying both maximum number of SpinUp- and -Down-states
58PsiMaxNoUp 1350 # here: specifying maximum number of SpinUp-states
59PsiMaxNoDown 1350 # 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
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