Index: tests/regression/Analysis/SurfaceCorrelation/pre/test.conf
===================================================================
--- tests/regression/Analysis/SurfaceCorrelation/pre/test.conf	(revision ad28ef1b99395d16be5653d1e9ae8d6d66d16083)
+++ tests/regression/Analysis/SurfaceCorrelation/pre/test.conf	(revision ad28ef1b99395d16be5653d1e9ae8d6d66d16083)
@@ -0,0 +1,699 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	0	# check every ..th steps
+MaxMinGapStopStep	0	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	0	# check every ..th steps
+InitMaxMinGapStopStep	0	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+25	
+0	25	
+0	0	25	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	0	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	3	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	418	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+Ion_Type3	205	8	1.0	3	3	15.99900000000	Oxygen	O
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type2_1	13.129055911	9.787325879	9.993813099	0 # molecule nr 0
+Ion_Type2_2	11.880055911	10.670325879	9.993813099	0 # molecule nr 1
+Ion_Type2_3	10.631055911	9.787325879	9.993813099	0 # molecule nr 2
+Ion_Type1_1	13.129055911	9.158325879	9.103813099	0 # molecule nr 3
+Ion_Type1_2	13.129055911	9.158325879	10.883813099	0 # molecule nr 4
+Ion_Type1_3	14.019055911	10.416325879	9.993813099	0 # molecule nr 5
+Ion_Type1_4	11.880055911	11.300325879	9.103813099	0 # molecule nr 6
+Ion_Type1_5	11.880055911	11.300325879	10.883813099	0 # molecule nr 7
+Ion_Type1_6	9.741055911	10.416325879	9.993813099	0 # molecule nr 8
+Ion_Type1_7	10.631055911	9.158325879	9.103813099	0 # molecule nr 9
+Ion_Type1_8	10.631055911	9.158325879	10.883813099	0 # molecule nr 10
+Ion_Type3_1	4.712055911	4.678325879	4.643813099	0 # molecule nr 11
+Ion_Type1_9	3.918055911	4.391325879	4.189813099	0 # molecule nr 12
+Ion_Type1_10	5.342055911	4.866325879	3.945813099	0 # molecule nr 13
+Ion_Type3_2	7.812055911	4.678325879	4.643813099	0 # molecule nr 14
+Ion_Type1_11	8.175055911	3.859325879	4.983813099	0 # molecule nr 15
+Ion_Type1_12	6.888055911	4.661325879	4.895813099	0 # molecule nr 16
+Ion_Type3_3	10.912055911	4.678325879	4.643813099	0 # molecule nr 17
+Ion_Type1_13	11.666055911	4.089325879	4.698813099	0 # molecule nr 18
+Ion_Type1_14	10.147055911	4.111325879	4.751813099	0 # molecule nr 19
+Ion_Type3_4	14.012055911	4.678325879	4.643813099	0 # molecule nr 20
+Ion_Type1_15	13.191055911	5.063325879	4.333813099	0 # molecule nr 21
+Ion_Type1_16	13.821055911	3.745325879	4.753813099	0 # molecule nr 22
+Ion_Type3_5	17.112055911	4.678325879	4.643813099	0 # molecule nr 23
+Ion_Type1_17	16.356055911	4.753325879	4.059813099	0 # molecule nr 24
+Ion_Type1_18	17.869055911	4.603325879	4.059813099	0 # molecule nr 25
+Ion_Type3_6	20.212055911	4.678325879	4.643813099	0 # molecule nr 26
+Ion_Type1_19	19.767055911	3.850325879	4.830813099	0 # molecule nr 27
+Ion_Type1_20	20.743055911	4.503325879	3.865813099	0 # molecule nr 28
+Ion_Type3_7	4.712055911	7.778325879	4.643813099	0 # molecule nr 29
+Ion_Type1_21	4.848055911	8.717325879	4.779813099	0 # molecule nr 30
+Ion_Type1_22	4.224055911	7.716325879	3.820813099	0 # molecule nr 31
+Ion_Type3_8	7.812055911	7.778325879	4.643813099	0 # molecule nr 32
+Ion_Type1_23	7.796055911	6.899325879	5.026813099	0 # molecule nr 33
+Ion_Type1_24	8.408055911	8.279325879	5.202813099	0 # molecule nr 34
+Ion_Type3_9	10.912055911	7.778325879	4.643813099	0 # molecule nr 35
+Ion_Type1_25	11.766055911	7.342325879	4.660813099	0 # molecule nr 36
+Ion_Type1_26	10.960055911	8.386325879	3.903813099	0 # molecule nr 37
+Ion_Type3_10	14.012055911	7.778325879	4.643813099	0 # molecule nr 38
+Ion_Type1_27	13.569055911	8.375325879	4.038813099	0 # molecule nr 39
+Ion_Type1_28	14.453055911	7.139325879	4.081813099	0 # molecule nr 40
+Ion_Type3_11	17.112055911	7.778325879	4.643813099	0 # molecule nr 41
+Ion_Type1_29	17.271055911	6.833325879	4.640813099	0 # molecule nr 42
+Ion_Type1_30	17.658055911	8.118325879	5.354813099	0 # molecule nr 43
+Ion_Type3_12	20.212055911	7.778325879	4.643813099	0 # molecule nr 44
+Ion_Type1_31	20.207055911	8.093325879	5.548813099	0 # molecule nr 45
+Ion_Type1_32	19.348055911	8.007325879	4.297813099	0 # molecule nr 46
+Ion_Type3_13	4.712055911	10.878325879	4.643813099	0 # molecule nr 47
+Ion_Type1_33	5.158055911	11.711325879	4.804813099	0 # molecule nr 48
+Ion_Type1_34	3.778055911	11.083325879	4.701813099	0 # molecule nr 49
+Ion_Type3_14	7.812055911	10.878325879	4.643813099	0 # molecule nr 50
+Ion_Type1_35	8.481055911	10.513325879	4.062813099	0 # molecule nr 51
+Ion_Type1_36	7.394055911	11.572325879	4.132813099	0 # molecule nr 52
+Ion_Type3_15	10.912055911	10.878325879	4.643813099	0 # molecule nr 53
+Ion_Type1_37	11.090055911	11.636325879	5.201813099	0 # molecule nr 54
+Ion_Type1_38	10.724055911	11.247325879	3.779813099	0 # molecule nr 55
+Ion_Type3_16	14.012055911	10.878325879	4.643813099	0 # molecule nr 56
+Ion_Type1_39	13.086055911	10.640325879	4.703813099	0 # molecule nr 57
+Ion_Type1_40	14.204055911	11.334325879	5.464813099	0 # molecule nr 58
+Ion_Type3_17	17.112055911	10.878325879	4.643813099	0 # molecule nr 59
+Ion_Type1_41	16.256055911	10.644325879	4.281813099	0 # molecule nr 60
+Ion_Type1_42	17.269055911	10.237325879	5.338813099	0 # molecule nr 61
+Ion_Type3_18	20.212055911	10.878325879	4.643813099	0 # molecule nr 62
+Ion_Type1_43	20.355055911	11.271325879	5.505813099	0 # molecule nr 63
+Ion_Type1_44	19.288055911	10.623325879	4.638813099	0 # molecule nr 64
+Ion_Type3_19	4.712055911	13.978325879	4.643813099	0 # molecule nr 65
+Ion_Type1_45	5.047055911	14.782325879	5.043813099	0 # molecule nr 66
+Ion_Type1_46	4.564055911	13.380325879	5.378813099	0 # molecule nr 67
+Ion_Type3_20	7.812055911	13.978325879	4.643813099	0 # molecule nr 68
+Ion_Type1_47	8.047055911	13.382325879	3.930813099	0 # molecule nr 69
+Ion_Type1_48	7.501055911	14.773325879	4.207813099	0 # molecule nr 70
+Ion_Type3_21	10.912055911	13.978325879	4.643813099	0 # molecule nr 71
+Ion_Type1_49	10.056055911	13.549325879	4.604813099	0 # molecule nr 72
+Ion_Type1_50	11.080055911	14.276325879	3.748813099	0 # molecule nr 73
+Ion_Type3_22	14.012055911	13.978325879	4.643813099	0 # molecule nr 74
+Ion_Type1_51	14.438055911	13.634325879	3.857813099	0 # molecule nr 75
+Ion_Type1_52	13.811055911	13.205325879	5.173813099	0 # molecule nr 76
+Ion_Type3_23	17.112055911	13.978325879	4.643813099	0 # molecule nr 77
+Ion_Type1_53	16.943055911	14.221325879	3.731813099	0 # molecule nr 78
+Ion_Type1_54	17.999055911	14.293325879	4.822813099	0 # molecule nr 79
+Ion_Type3_24	20.212055911	13.978325879	4.643813099	0 # molecule nr 80
+Ion_Type1_55	20.552055911	13.539325879	3.862813099	0 # molecule nr 81
+Ion_Type1_56	19.991055911	13.269325879	5.249813099	0 # molecule nr 82
+Ion_Type3_25	4.712055911	17.078325879	4.643813099	0 # molecule nr 83
+Ion_Type1_57	3.808055911	17.386325879	4.565813099	0 # molecule nr 84
+Ion_Type1_58	5.011055911	16.959325879	3.740813099	0 # molecule nr 85
+Ion_Type3_26	7.812055911	17.078325879	4.643813099	0 # molecule nr 86
+Ion_Type1_59	8.047055911	16.344325879	5.213813099	0 # molecule nr 87
+Ion_Type1_60	7.470055911	17.750325879	5.234813099	0 # molecule nr 88
+Ion_Type3_27	10.912055911	17.078325879	4.643813099	0 # molecule nr 89
+Ion_Type1_61	11.093055911	16.137325879	4.638813099	0 # molecule nr 90
+Ion_Type1_62	10.501055911	17.246325879	5.492813099	0 # molecule nr 91
+Ion_Type3_28	14.012055911	17.078325879	4.643813099	0 # molecule nr 92
+Ion_Type1_63	13.325055911	16.779325879	4.045813099	0 # molecule nr 93
+Ion_Type1_64	13.659055911	16.925325879	5.521813099	0 # molecule nr 94
+Ion_Type3_29	17.112055911	17.078325879	4.643813099	0 # molecule nr 95
+Ion_Type1_65	16.446055911	17.266325879	3.980813099	0 # molecule nr 96
+Ion_Type1_66	17.825055911	16.653325879	4.163813099	0 # molecule nr 97
+Ion_Type3_30	20.212055911	17.078325879	4.643813099	0 # molecule nr 98
+Ion_Type1_67	20.791055911	16.901325879	5.386813099	0 # molecule nr 99
+Ion_Type1_68	19.325055911	16.953325879	4.985813099	0 # molecule nr 100
+Ion_Type3_31	4.712055911	20.178325879	4.643813099	0 # molecule nr 101
+Ion_Type1_69	5.377055911	20.135325879	3.954813099	0 # molecule nr 102
+Ion_Type1_70	4.057055911	19.524325879	4.395813099	0 # molecule nr 103
+Ion_Type3_32	7.812055911	20.178325879	4.643813099	0 # molecule nr 104
+Ion_Type1_71	8.144055911	20.094325879	5.538813099	0 # molecule nr 105
+Ion_Type1_72	8.551055911	19.937325879	4.082813099	0 # molecule nr 106
+Ion_Type3_33	10.912055911	20.178325879	4.643813099	0 # molecule nr 107
+Ion_Type1_73	10.497055911	20.644325879	5.370813099	0 # molecule nr 108
+Ion_Type1_74	11.529055911	20.807325879	4.267813099	0 # molecule nr 109
+Ion_Type3_34	14.012055911	20.178325879	4.643813099	0 # molecule nr 110
+Ion_Type1_75	13.188055911	20.471325879	5.035813099	0 # molecule nr 111
+Ion_Type1_76	14.592055911	20.007325879	5.386813099	0 # molecule nr 112
+Ion_Type3_35	17.112055911	20.178325879	4.643813099	0 # molecule nr 113
+Ion_Type1_77	16.790055911	20.064325879	5.538813099	0 # molecule nr 114
+Ion_Type1_78	16.966055911	19.331325879	4.218813099	0 # molecule nr 115
+Ion_Type3_36	20.212055911	20.178325879	4.643813099	0 # molecule nr 116
+Ion_Type1_79	19.649055911	19.601325879	4.125813099	0 # molecule nr 117
+Ion_Type1_80	20.934055911	19.620325879	4.936813099	0 # molecule nr 118
+Ion_Type3_37	4.712055911	4.678325879	7.743813099	0 # molecule nr 119
+Ion_Type1_81	3.930055911	4.142325879	7.887813099	0 # molecule nr 120
+Ion_Type1_82	4.479055911	5.548325879	8.072813099	0 # molecule nr 121
+Ion_Type3_38	7.812055911	4.678325879	7.743813099	0 # molecule nr 122
+Ion_Type1_83	7.412055911	4.536325879	6.884813099	0 # molecule nr 123
+Ion_Type1_84	8.137055911	3.817325879	8.009813099	0 # molecule nr 124
+Ion_Type3_39	10.912055911	4.678325879	7.743813099	0 # molecule nr 125
+Ion_Type1_85	10.577055911	5.494325879	8.118813099	0 # molecule nr 126
+Ion_Type1_86	11.103055911	4.120325879	8.498813099	0 # molecule nr 127
+Ion_Type3_40	14.012055911	4.678325879	7.743813099	0 # molecule nr 128
+Ion_Type1_87	14.510055911	5.177325879	7.094813099	0 # molecule nr 129
+Ion_Type1_88	13.769055911	3.866325879	7.296813099	0 # molecule nr 130
+Ion_Type3_41	17.112055911	4.678325879	7.743813099	0 # molecule nr 131
+Ion_Type1_89	17.448055911	5.298325879	7.093813099	0 # molecule nr 132
+Ion_Type1_90	17.028055911	3.848325879	7.272813099	0 # molecule nr 133
+Ion_Type3_42	20.212055911	4.678325879	7.743813099	0 # molecule nr 134
+Ion_Type1_91	19.303055911	4.655325879	8.045813099	0 # molecule nr 135
+Ion_Type1_92	20.727055911	4.878325879	8.526813099	0 # molecule nr 136
+Ion_Type3_43	4.712055911	7.778325879	7.743813099	0 # molecule nr 137
+Ion_Type1_93	4.387055911	7.912325879	8.635813099	0 # molecule nr 138
+Ion_Type1_94	4.490055911	6.870325879	7.533813099	0 # molecule nr 139
+Ion_Type3_44	7.812055911	7.778325879	7.743813099	0 # molecule nr 140
+Ion_Type1_95	8.287055911	6.951325879	7.646813099	0 # molecule nr 141
+Ion_Type1_96	6.936055911	7.526325879	8.040813099	0 # molecule nr 142
+Ion_Type3_45	17.112055911	7.778325879	7.743813099	0 # molecule nr 143
+Ion_Type1_97	17.466055911	7.073325879	7.199813099	0 # molecule nr 144
+Ion_Type1_98	16.710055911	8.390325879	7.124813099	0 # molecule nr 145
+Ion_Type3_46	20.212055911	7.778325879	7.743813099	0 # molecule nr 146
+Ion_Type1_99	21.150055911	7.756325879	7.549813099	0 # molecule nr 147
+Ion_Type1_100	19.794055911	8.016325879	6.914813099	0 # molecule nr 148
+Ion_Type3_47	4.712055911	10.878325879	7.743813099	0 # molecule nr 149
+Ion_Type1_101	5.053055911	10.092325879	7.313813099	0 # molecule nr 150
+Ion_Type1_102	4.710055911	11.551325879	7.061813099	0 # molecule nr 151
+Ion_Type3_48	17.112055911	10.878325879	7.743813099	0 # molecule nr 152
+Ion_Type1_103	17.481055911	10.051325879	8.057813099	0 # molecule nr 153
+Ion_Type1_104	17.812055911	11.522325879	7.863813099	0 # molecule nr 154
+Ion_Type3_49	20.212055911	10.878325879	7.743813099	0 # molecule nr 155
+Ion_Type1_105	20.293055911	10.517325879	6.859813099	0 # molecule nr 156
+Ion_Type1_106	20.016055911	10.124325879	8.301813099	0 # molecule nr 157
+Ion_Type3_50	4.712055911	13.978325879	7.743813099	0 # molecule nr 158
+Ion_Type1_107	4.195055911	14.461325879	8.390813099	0 # molecule nr 159
+Ion_Type1_108	4.511055911	14.397325879	6.905813099	0 # molecule nr 160
+Ion_Type3_51	7.812055911	13.978325879	7.743813099	0 # molecule nr 161
+Ion_Type1_109	7.204055911	13.586325879	7.114813099	0 # molecule nr 162
+Ion_Type1_110	8.679055911	13.674325879	7.470813099	0 # molecule nr 163
+Ion_Type3_52	10.912055911	13.978325879	7.743813099	0 # molecule nr 164
+Ion_Type1_111	11.010055911	14.867325879	8.088813099	0 # molecule nr 165
+Ion_Type1_112	10.662055911	14.095325879	6.825813099	0 # molecule nr 166
+Ion_Type3_53	14.012055911	13.978325879	7.743813099	0 # molecule nr 167
+Ion_Type1_113	14.699055911	14.453325879	7.273813099	0 # molecule nr 168
+Ion_Type1_114	13.229055911	14.523325879	7.651813099	0 # molecule nr 169
+Ion_Type3_54	17.112055911	13.978325879	7.743813099	0 # molecule nr 170
+Ion_Type1_115	17.451055911	13.084325879	7.811813099	0 # molecule nr 171
+Ion_Type1_116	16.301055911	13.897325879	7.238813099	0 # molecule nr 172
+Ion_Type3_55	20.212055911	13.978325879	7.743813099	0 # molecule nr 173
+Ion_Type1_117	20.698055911	14.646325879	8.229813099	0 # molecule nr 174
+Ion_Type1_118	19.810055911	13.427325879	8.416813099	0 # molecule nr 175
+Ion_Type3_56	4.712055911	17.078325879	7.743813099	0 # molecule nr 176
+Ion_Type1_119	5.077055911	17.815325879	7.251813099	0 # molecule nr 177
+Ion_Type1_120	4.370055911	16.481325879	7.076813099	0 # molecule nr 178
+Ion_Type3_57	7.812055911	17.078325879	7.743813099	0 # molecule nr 179
+Ion_Type1_121	8.424055911	17.442325879	8.385813099	0 # molecule nr 180
+Ion_Type1_122	7.241055911	16.498325879	8.249813099	0 # molecule nr 181
+Ion_Type3_58	10.912055911	17.078325879	7.743813099	0 # molecule nr 182
+Ion_Type1_123	10.007055911	17.384325879	7.666813099	0 # molecule nr 183
+Ion_Type1_124	11.407055911	17.611325879	7.119813099	0 # molecule nr 184
+Ion_Type3_59	14.012055911	17.078325879	7.743813099	0 # molecule nr 185
+Ion_Type1_125	13.405055911	17.509325879	8.346813099	0 # molecule nr 186
+Ion_Type1_126	14.737055911	16.780325879	8.294813099	0 # molecule nr 187
+Ion_Type3_60	17.112055911	17.078325879	7.743813099	0 # molecule nr 188
+Ion_Type1_127	16.589055911	16.402325879	8.177813099	0 # molecule nr 189
+Ion_Type1_128	17.545055911	16.627325879	7.017813099	0 # molecule nr 190
+Ion_Type3_61	20.212055911	17.078325879	7.743813099	0 # molecule nr 191
+Ion_Type1_129	20.164055911	16.759325879	8.646813099	0 # molecule nr 192
+Ion_Type1_130	20.747055911	17.872325879	7.790813099	0 # molecule nr 193
+Ion_Type3_62	4.712055911	20.178325879	7.743813099	0 # molecule nr 194
+Ion_Type1_131	5.341055911	20.892325879	7.631813099	0 # molecule nr 195
+Ion_Type1_132	5.065055911	19.455325879	7.222813099	0 # molecule nr 196
+Ion_Type3_63	7.812055911	20.178325879	7.743813099	0 # molecule nr 197
+Ion_Type1_133	7.130055911	19.822325879	8.315813099	0 # molecule nr 198
+Ion_Type1_134	8.438055911	20.597325879	8.336813099	0 # molecule nr 199
+Ion_Type3_64	10.912055911	20.178325879	7.743813099	0 # molecule nr 200
+Ion_Type1_135	11.157055911	19.403325879	7.235813099	0 # molecule nr 201
+Ion_Type1_136	10.224055911	19.876325879	8.338813099	0 # molecule nr 202
+Ion_Type3_65	14.012055911	20.178325879	7.743813099	0 # molecule nr 203
+Ion_Type1_137	14.394055911	20.411325879	8.590813099	0 # molecule nr 204
+Ion_Type1_138	14.363055911	19.308325879	7.545813099	0 # molecule nr 205
+Ion_Type3_66	17.112055911	20.178325879	7.743813099	0 # molecule nr 206
+Ion_Type1_139	17.165055911	19.460325879	8.375813099	0 # molecule nr 207
+Ion_Type1_140	17.262055911	20.972325879	8.258813099	0 # molecule nr 208
+Ion_Type3_67	20.212055911	20.178325879	7.743813099	0 # molecule nr 209
+Ion_Type1_141	20.733055911	19.668325879	8.365813099	0 # molecule nr 210
+Ion_Type1_142	19.590055911	20.667325879	8.284813099	0 # molecule nr 211
+Ion_Type3_68	4.712055911	4.678325879	10.843813099	0 # molecule nr 212
+Ion_Type1_143	4.032055911	4.289325879	11.395813099	0 # molecule nr 213
+Ion_Type1_144	5.537055911	4.476325879	11.287813099	0 # molecule nr 214
+Ion_Type3_69	7.812055911	4.678325879	10.843813099	0 # molecule nr 215
+Ion_Type1_145	8.346055911	5.022325879	10.125813099	0 # molecule nr 216
+Ion_Type1_146	7.478055911	5.454325879	11.296813099	0 # molecule nr 217
+Ion_Type3_70	10.912055911	4.678325879	10.843813099	0 # molecule nr 218
+Ion_Type1_147	10.694055911	5.401325879	11.433813099	0 # molecule nr 219
+Ion_Type1_148	11.251055911	3.987325879	11.414813099	0 # molecule nr 220
+Ion_Type3_71	14.012055911	4.678325879	10.843813099	0 # molecule nr 221
+Ion_Type1_149	13.430055911	5.149325879	11.441813099	0 # molecule nr 222
+Ion_Type1_150	14.564055911	4.137325879	11.410813099	0 # molecule nr 223
+Ion_Type3_72	17.112055911	4.678325879	10.843813099	0 # molecule nr 224
+Ion_Type1_151	16.343055911	4.783325879	11.405813099	0 # molecule nr 225
+Ion_Type1_152	17.815055911	4.408325879	11.436813099	0 # molecule nr 226
+Ion_Type3_73	20.212055911	4.678325879	10.843813099	0 # molecule nr 227
+Ion_Type1_153	19.473055911	4.726325879	10.235813099	0 # molecule nr 228
+Ion_Type1_154	20.991055911	4.677325879	10.285813099	0 # molecule nr 229
+Ion_Type3_74	4.712055911	7.778325879	10.843813099	0 # molecule nr 230
+Ion_Type1_155	5.403055911	7.125325879	10.961813099	0 # molecule nr 231
+Ion_Type1_156	4.567055911	8.145325879	11.716813099	0 # molecule nr 232
+Ion_Type3_75	7.812055911	7.778325879	10.843813099	0 # molecule nr 233
+Ion_Type1_157	7.844055911	7.097325879	11.517813099	0 # molecule nr 234
+Ion_Type1_158	8.685055911	8.173325879	10.850813099	0 # molecule nr 235
+Ion_Type3_76	17.112055911	7.778325879	10.843813099	0 # molecule nr 236
+Ion_Type1_159	16.418055911	8.376325879	10.561813099	0 # molecule nr 237
+Ion_Type1_160	17.915055911	8.301325879	10.814813099	0 # molecule nr 238
+Ion_Type3_77	20.212055911	7.778325879	10.843813099	0 # molecule nr 239
+Ion_Type1_161	19.737055911	6.949325879	10.764813099	0 # molecule nr 240
+Ion_Type1_162	21.073055911	7.537325879	11.188813099	0 # molecule nr 241
+Ion_Type3_78	4.712055911	10.878325879	10.843813099	0 # molecule nr 242
+Ion_Type1_163	5.208055911	10.202325879	10.380813099	0 # molecule nr 243
+Ion_Type1_164	4.513055911	10.495325879	11.699813099	0 # molecule nr 244
+Ion_Type3_79	17.112055911	10.878325879	10.843813099	0 # molecule nr 245
+Ion_Type1_165	16.783055911	10.073325879	11.247813099	0 # molecule nr 246
+Ion_Type1_166	17.116055911	11.525325879	11.550813099	0 # molecule nr 247
+Ion_Type3_80	20.212055911	10.878325879	10.843813099	0 # molecule nr 248
+Ion_Type1_167	20.130055911	10.400325879	10.016813099	0 # molecule nr 249
+Ion_Type1_168	19.698055911	11.677325879	10.718813099	0 # molecule nr 250
+Ion_Type3_81	4.712055911	13.978325879	10.843813099	0 # molecule nr 251
+Ion_Type1_169	3.919055911	14.136325879	11.358813099	0 # molecule nr 252
+Ion_Type1_170	4.960055911	14.839325879	10.501813099	0 # molecule nr 253
+Ion_Type3_82	7.812055911	13.978325879	10.843813099	0 # molecule nr 254
+Ion_Type1_171	7.778055911	14.779325879	11.368813099	0 # molecule nr 255
+Ion_Type1_172	8.050055911	13.287325879	11.463813099	0 # molecule nr 256
+Ion_Type3_83	14.012055911	13.978325879	10.843813099	0 # molecule nr 257
+Ion_Type1_173	14.819055911	14.416325879	10.568813099	0 # molecule nr 258
+Ion_Type1_174	13.453055911	13.979325879	10.064813099	0 # molecule nr 259
+Ion_Type3_84	17.112055911	13.978325879	10.843813099	0 # molecule nr 260
+Ion_Type1_175	17.521055911	14.826325879	11.023813099	0 # molecule nr 261
+Ion_Type1_176	17.243055911	13.466325879	11.643813099	0 # molecule nr 262
+Ion_Type3_85	20.212055911	13.978325879	10.843813099	0 # molecule nr 263
+Ion_Type1_177	19.464055911	14.532325879	10.615813099	0 # molecule nr 264
+Ion_Type1_178	20.940055911	14.320325879	10.321813099	0 # molecule nr 265
+Ion_Type3_86	4.712055911	17.078325879	10.843813099	0 # molecule nr 266
+Ion_Type1_179	5.410055911	17.656325879	11.156813099	0 # molecule nr 267
+Ion_Type1_180	3.970055911	17.249325879	11.425813099	0 # molecule nr 268
+Ion_Type3_87	7.812055911	17.078325879	10.843813099	0 # molecule nr 269
+Ion_Type1_181	7.726055911	16.501325879	10.083813099	0 # molecule nr 270
+Ion_Type1_182	8.157055911	16.518325879	11.540813099	0 # molecule nr 271
+Ion_Type3_88	10.912055911	17.078325879	10.843813099	0 # molecule nr 272
+Ion_Type1_183	10.789055911	17.984325879	11.131813099	0 # molecule nr 273
+Ion_Type1_184	10.874055911	16.556325879	11.646813099	0 # molecule nr 274
+Ion_Type3_89	14.012055911	17.078325879	10.843813099	0 # molecule nr 275
+Ion_Type1_185	13.690055911	16.555325879	11.579813099	0 # molecule nr 276
+Ion_Type1_186	13.539055911	16.746325879	10.078813099	0 # molecule nr 277
+Ion_Type3_90	17.112055911	17.078325879	10.843813099	0 # molecule nr 278
+Ion_Type1_187	18.028055911	16.966325879	10.584813099	0 # molecule nr 279
+Ion_Type1_188	16.629055911	16.430325879	10.328813099	0 # molecule nr 280
+Ion_Type3_91	20.212055911	17.078325879	10.843813099	0 # molecule nr 281
+Ion_Type1_189	19.295055911	17.314325879	10.992813099	0 # molecule nr 282
+Ion_Type1_190	20.569055911	17.795325879	10.316813099	0 # molecule nr 283
+Ion_Type3_92	4.712055911	20.178325879	10.843813099	0 # molecule nr 284
+Ion_Type1_191	4.696055911	21.075325879	10.504813099	0 # molecule nr 285
+Ion_Type1_192	3.803055911	19.989325879	11.082813099	0 # molecule nr 286
+Ion_Type3_93	7.812055911	20.178325879	10.843813099	0 # molecule nr 287
+Ion_Type1_193	8.064055911	20.227325879	11.766813099	0 # molecule nr 288
+Ion_Type1_194	8.171055911	20.973325879	10.446813099	0 # molecule nr 289
+Ion_Type3_94	10.912055911	20.178325879	10.843813099	0 # molecule nr 290
+Ion_Type1_195	11.792055911	19.953325879	10.537813099	0 # molecule nr 291
+Ion_Type1_196	10.443055911	19.343325879	10.883813099	0 # molecule nr 292
+Ion_Type3_95	14.012055911	20.178325879	10.843813099	0 # molecule nr 293
+Ion_Type1_197	14.579055911	20.084325879	10.076813099	0 # molecule nr 294
+Ion_Type1_198	14.352055911	20.943325879	11.309813099	0 # molecule nr 295
+Ion_Type3_96	17.112055911	20.178325879	10.843813099	0 # molecule nr 296
+Ion_Type1_199	16.862055911	21.099325879	10.933813099	0 # molecule nr 297
+Ion_Type1_200	16.336055911	19.684325879	11.112813099	0 # molecule nr 298
+Ion_Type3_97	20.212055911	20.178325879	10.843813099	0 # molecule nr 299
+Ion_Type1_201	20.061055911	20.172325879	9.897813099	0 # molecule nr 300
+Ion_Type1_202	21.133055911	20.424325879	10.944813099	0 # molecule nr 301
+Ion_Type3_98	4.712055911	4.678325879	13.943813099	0 # molecule nr 302
+Ion_Type1_203	4.935055911	4.130325879	13.188813099	0 # molecule nr 303
+Ion_Type1_204	4.383055911	5.495325879	13.566813099	0 # molecule nr 304
+Ion_Type3_99	7.812055911	4.678325879	13.943813099	0 # molecule nr 305
+Ion_Type1_205	6.907055911	4.362325879	13.920813099	0 # molecule nr 306
+Ion_Type1_206	8.344055911	3.920325879	13.696813099	0 # molecule nr 307
+Ion_Type3_100	10.912055911	4.678325879	13.943813099	0 # molecule nr 308
+Ion_Type1_207	10.397055911	5.173325879	13.304813099	0 # molecule nr 309
+Ion_Type1_208	10.264055911	4.253325879	14.507813099	0 # molecule nr 310
+Ion_Type3_101	14.012055911	4.678325879	13.943813099	0 # molecule nr 311
+Ion_Type1_209	13.570055911	5.410325879	13.510813099	0 # molecule nr 312
+Ion_Type1_210	14.888055911	4.654325879	13.556813099	0 # molecule nr 313
+Ion_Type3_102	17.112055911	4.678325879	13.943813099	0 # molecule nr 314
+Ion_Type1_211	17.446055911	4.032325879	13.319813099	0 # molecule nr 315
+Ion_Type1_212	16.300055911	5.002325879	13.551813099	0 # molecule nr 316
+Ion_Type3_103	20.212055911	4.678325879	13.943813099	0 # molecule nr 317
+Ion_Type1_213	20.244055911	5.534325879	14.374813099	0 # molecule nr 318
+Ion_Type1_214	19.306055911	4.383325879	14.046813099	0 # molecule nr 319
+Ion_Type3_104	4.712055911	7.778325879	13.943813099	0 # molecule nr 320
+Ion_Type1_215	3.774055911	7.739325879	13.750813099	0 # molecule nr 321
+Ion_Type1_216	4.767055911	7.787325879	14.900813099	0 # molecule nr 322
+Ion_Type3_105	7.812055911	7.778325879	13.943813099	0 # molecule nr 323
+Ion_Type1_217	7.213055911	8.400325879	13.527813099	0 # molecule nr 324
+Ion_Type1_218	7.609055911	7.828325879	14.878813099	0 # molecule nr 325
+Ion_Type3_106	10.912055911	7.778325879	13.943813099	0 # molecule nr 326
+Ion_Type1_219	11.038055911	8.167325879	13.076813099	0 # molecule nr 327
+Ion_Type1_220	10.670055911	6.866325879	13.772813099	0 # molecule nr 328
+Ion_Type3_107	14.012055911	7.778325879	13.943813099	0 # molecule nr 329
+Ion_Type1_221	14.408055911	7.061325879	13.446813099	0 # molecule nr 330
+Ion_Type1_222	13.742055911	8.417325879	13.282813099	0 # molecule nr 331
+Ion_Type3_108	17.112055911	7.778325879	13.943813099	0 # molecule nr 332
+Ion_Type1_223	17.509055911	7.709325879	14.812813099	0 # molecule nr 333
+Ion_Type1_224	17.442055911	7.019325879	13.460813099	0 # molecule nr 334
+Ion_Type3_109	20.212055911	7.778325879	13.943813099	0 # molecule nr 335
+Ion_Type1_225	19.646055911	7.020325879	13.790813099	0 # molecule nr 336
+Ion_Type1_226	19.841055911	8.212325879	14.713813099	0 # molecule nr 337
+Ion_Type3_110	4.712055911	10.878325879	13.943813099	0 # molecule nr 338
+Ion_Type1_227	4.120055911	10.944325879	13.192813099	0 # molecule nr 339
+Ion_Type1_228	5.038055911	9.977325879	13.921813099	0 # molecule nr 340
+Ion_Type3_111	7.812055911	10.878325879	13.943813099	0 # molecule nr 341
+Ion_Type1_229	7.878055911	10.404325879	14.773813099	0 # molecule nr 342
+Ion_Type1_230	8.696055911	11.208325879	13.777813099	0 # molecule nr 343
+Ion_Type3_112	10.912055911	10.878325879	13.943813099	0 # molecule nr 344
+Ion_Type1_231	10.159055911	10.824325879	13.352813099	0 # molecule nr 345
+Ion_Type1_232	11.674055911	10.949325879	13.366813099	0 # molecule nr 346
+Ion_Type3_113	14.012055911	10.878325879	13.943813099	0 # molecule nr 347
+Ion_Type1_233	14.631055911	11.542325879	14.250813099	0 # molecule nr 348
+Ion_Type1_234	14.091055911	10.158325879	14.571813099	0 # molecule nr 349
+Ion_Type3_114	17.112055911	10.878325879	13.943813099	0 # molecule nr 350
+Ion_Type1_235	16.365055911	11.149325879	13.407813099	0 # molecule nr 351
+Ion_Type1_236	17.799055911	10.652325879	13.313813099	0 # molecule nr 352
+Ion_Type3_115	20.212055911	10.878325879	13.943813099	0 # molecule nr 353
+Ion_Type1_237	20.100055911	10.855325879	12.991813099	0 # molecule nr 354
+Ion_Type1_238	19.712055911	10.128325879	14.269813099	0 # molecule nr 355
+Ion_Type3_116	4.712055911	13.978325879	13.943813099	0 # molecule nr 356
+Ion_Type1_239	4.938055911	13.274325879	13.333813099	0 # molecule nr 357
+Ion_Type1_240	4.388055911	14.690325879	13.389813099	0 # molecule nr 358
+Ion_Type3_117	7.812055911	13.978325879	13.943813099	0 # molecule nr 359
+Ion_Type1_241	7.457055911	13.320325879	14.543813099	0 # molecule nr 360
+Ion_Type1_242	8.272055911	14.602325879	14.506813099	0 # molecule nr 361
+Ion_Type3_118	10.912055911	13.978325879	13.943813099	0 # molecule nr 362
+Ion_Type1_243	11.399055911	14.794325879	14.064813099	0 # molecule nr 363
+Ion_Type1_244	11.316055911	13.560325879	13.181813099	0 # molecule nr 364
+Ion_Type3_119	14.012055911	13.978325879	13.943813099	0 # molecule nr 365
+Ion_Type1_245	14.261055911	14.903325879	13.986813099	0 # molecule nr 366
+Ion_Type1_246	14.540055911	13.549325879	14.618813099	0 # molecule nr 367
+Ion_Type3_120	17.112055911	13.978325879	13.943813099	0 # molecule nr 368
+Ion_Type1_247	17.205055911	14.906325879	13.722813099	0 # molecule nr 369
+Ion_Type1_248	17.515055911	13.888325879	14.808813099	0 # molecule nr 370
+Ion_Type3_121	20.212055911	13.978325879	13.943813099	0 # molecule nr 371
+Ion_Type1_249	20.242055911	13.786325879	13.004813099	0 # molecule nr 372
+Ion_Type1_250	20.853055911	13.384325879	14.337813099	0 # molecule nr 373
+Ion_Type3_122	4.712055911	17.078325879	13.943813099	0 # molecule nr 374
+Ion_Type1_251	4.694055911	18.021325879	14.113813099	0 # molecule nr 375
+Ion_Type1_252	4.869055911	17.000325879	13.001813099	0 # molecule nr 376
+Ion_Type3_123	7.812055911	17.078325879	13.943813099	0 # molecule nr 377
+Ion_Type1_253	8.488055911	17.210325879	13.276813099	0 # molecule nr 378
+Ion_Type1_254	7.709055911	17.934325879	14.363813099	0 # molecule nr 379
+Ion_Type3_124	10.912055911	17.078325879	13.943813099	0 # molecule nr 380
+Ion_Type1_255	11.763055911	17.187325879	13.516813099	0 # molecule nr 381
+Ion_Type1_256	11.010055911	16.300325879	14.494813099	0 # molecule nr 382
+Ion_Type3_125	14.012055911	17.078325879	13.943813099	0 # molecule nr 383
+Ion_Type1_257	13.773055911	17.965325879	13.670813099	0 # molecule nr 384
+Ion_Type1_258	14.003055911	16.560325879	13.136813099	0 # molecule nr 385
+Ion_Type3_126	17.112055911	17.078325879	13.943813099	0 # molecule nr 386
+Ion_Type1_259	16.358055911	16.914325879	14.512813099	0 # molecule nr 387
+Ion_Type1_260	16.818055911	16.829325879	13.065813099	0 # molecule nr 388
+Ion_Type3_127	20.212055911	17.078325879	13.943813099	0 # molecule nr 389
+Ion_Type1_261	19.322055911	16.928325879	14.265813099	0 # molecule nr 390
+Ion_Type1_262	20.181055911	17.939325879	13.523813099	0 # molecule nr 391
+Ion_Type3_128	4.712055911	20.178325879	13.943813099	0 # molecule nr 392
+Ion_Type1_263	3.865055911	20.351325879	13.528813099	0 # molecule nr 393
+Ion_Type1_264	4.860055911	20.927325879	14.522813099	0 # molecule nr 394
+Ion_Type3_129	7.812055911	20.178325879	13.943813099	0 # molecule nr 395
+Ion_Type1_265	8.073055911	19.390325879	14.421813099	0 # molecule nr 396
+Ion_Type1_266	8.031055911	20.905325879	14.528813099	0 # molecule nr 397
+Ion_Type3_130	10.912055911	20.178325879	13.943813099	0 # molecule nr 398
+Ion_Type1_267	10.153055911	19.688325879	13.623813099	0 # molecule nr 399
+Ion_Type1_268	11.599055911	20.019325879	13.294813099	0 # molecule nr 400
+Ion_Type3_131	14.012055911	20.178325879	13.943813099	0 # molecule nr 401
+Ion_Type1_269	14.304055911	19.764325879	13.129813099	0 # molecule nr 402
+Ion_Type1_270	13.344055911	20.810325879	13.673813099	0 # molecule nr 403
+Ion_Type3_132	17.112055911	20.178325879	13.943813099	0 # molecule nr 404
+Ion_Type1_271	18.070055911	20.209325879	13.925813099	0 # molecule nr 405
+Ion_Type1_272	16.842055911	21.053325879	14.226813099	0 # molecule nr 406
+Ion_Type3_133	20.212055911	20.178325879	13.943813099	0 # molecule nr 407
+Ion_Type1_273	19.585055911	19.801325879	13.324813099	0 # molecule nr 408
+Ion_Type1_274	20.994055911	20.363325879	13.420813099	0 # molecule nr 409
+Ion_Type3_134	4.712055911	4.678325879	17.043813099	0 # molecule nr 410
+Ion_Type1_275	5.231055911	4.800325879	17.839813099	0 # molecule nr 411
+Ion_Type1_276	3.808055911	4.590325879	17.349813099	0 # molecule nr 412
+Ion_Type3_135	7.812055911	4.678325879	17.043813099	0 # molecule nr 413
+Ion_Type1_277	7.754055911	4.254325879	16.186813099	0 # molecule nr 414
+Ion_Type1_278	7.577055911	5.593325879	16.882813099	0 # molecule nr 415
+Ion_Type3_136	10.912055911	4.678325879	17.043813099	0 # molecule nr 416
+Ion_Type1_279	11.288055911	3.985325879	17.588813099	0 # molecule nr 417
+Ion_Type1_280	10.511055911	5.289325879	17.663813099	0 # molecule nr 418
+Ion_Type3_137	14.012055911	4.678325879	17.043813099	0 # molecule nr 419
+Ion_Type1_281	14.323055911	5.443325879	16.557813099	0 # molecule nr 420
+Ion_Type1_282	14.550055911	4.654325879	17.836813099	0 # molecule nr 421
+Ion_Type3_138	17.112055911	4.678325879	17.043813099	0 # molecule nr 422
+Ion_Type1_283	16.669055911	4.557325879	17.884813099	0 # molecule nr 423
+Ion_Type1_284	18.044055911	4.568325879	17.237813099	0 # molecule nr 424
+Ion_Type3_139	20.212055911	4.678325879	17.043813099	0 # molecule nr 425
+Ion_Type1_285	19.425055911	4.164325879	16.858813099	0 # molecule nr 426
+Ion_Type1_286	19.904055911	5.423325879	17.562813099	0 # molecule nr 427
+Ion_Type3_140	4.712055911	7.778325879	17.043813099	0 # molecule nr 428
+Ion_Type1_287	4.346055911	7.018325879	16.587813099	0 # molecule nr 429
+Ion_Type1_288	4.913055911	8.408325879	16.350813099	0 # molecule nr 430
+Ion_Type3_141	7.812055911	7.778325879	17.043813099	0 # molecule nr 431
+Ion_Type1_289	7.033055911	8.332325879	16.978813099	0 # molecule nr 432
+Ion_Type1_290	8.407055911	8.108325879	16.368813099	0 # molecule nr 433
+Ion_Type3_142	10.912055911	7.778325879	17.043813099	0 # molecule nr 434
+Ion_Type1_291	11.247055911	8.215325879	17.828813099	0 # molecule nr 435
+Ion_Type1_292	11.693055911	7.513325879	16.555813099	0 # molecule nr 436
+Ion_Type3_143	14.012055911	7.778325879	17.043813099	0 # molecule nr 437
+Ion_Type1_293	14.510055911	8.538325879	16.739813099	0 # molecule nr 438
+Ion_Type1_294	13.961055911	7.881325879	17.995813099	0 # molecule nr 439
+Ion_Type3_144	17.112055911	7.778325879	17.043813099	0 # molecule nr 440
+Ion_Type1_295	18.008055911	8.116325879	17.081813099	0 # molecule nr 441
+Ion_Type1_296	16.769055911	7.887325879	17.932813099	0 # molecule nr 442
+Ion_Type3_145	20.212055911	7.778325879	17.043813099	0 # molecule nr 443
+Ion_Type1_297	20.173055911	7.358325879	16.182813099	0 # molecule nr 444
+Ion_Type1_298	20.429055911	8.694325879	16.861813099	0 # molecule nr 445
+Ion_Type3_146	4.712055911	10.878325879	17.043813099	0 # molecule nr 446
+Ion_Type1_299	4.015055911	10.812325879	16.389813099	0 # molecule nr 447
+Ion_Type1_300	4.468055911	11.627325879	17.589813099	0 # molecule nr 448
+Ion_Type3_147	7.812055911	10.878325879	17.043813099	0 # molecule nr 449
+Ion_Type1_301	7.429055911	10.108325879	17.465813099	0 # molecule nr 450
+Ion_Type1_302	7.153055911	11.166325879	16.410813099	0 # molecule nr 451
+Ion_Type3_148	10.912055911	10.878325879	17.043813099	0 # molecule nr 452
+Ion_Type1_303	10.867055911	10.602325879	16.126813099	0 # molecule nr 453
+Ion_Type1_304	10.263055911	11.579325879	17.122813099	0 # molecule nr 454
+Ion_Type3_149	14.012055911	10.878325879	17.043813099	0 # molecule nr 455
+Ion_Type1_305	14.937055911	10.906325879	17.291813099	0 # molecule nr 456
+Ion_Type1_306	13.560055911	10.536325879	17.816813099	0 # molecule nr 457
+Ion_Type3_150	17.112055911	10.878325879	17.043813099	0 # molecule nr 458
+Ion_Type1_307	17.687055911	10.236325879	16.623813099	0 # molecule nr 459
+Ion_Type1_308	17.250055911	11.690325879	16.554813099	0 # molecule nr 460
+Ion_Type3_151	20.212055911	10.878325879	17.043813099	0 # molecule nr 461
+Ion_Type1_309	20.830055911	10.357325879	17.557813099	0 # molecule nr 462
+Ion_Type1_310	19.569055911	10.247325879	16.716813099	0 # molecule nr 463
+Ion_Type3_152	4.712055911	13.978325879	17.043813099	0 # molecule nr 464
+Ion_Type1_311	3.945055911	13.563325879	17.440813099	0 # molecule nr 465
+Ion_Type1_312	5.309055911	14.144325879	17.774813099	0 # molecule nr 466
+Ion_Type3_153	7.812055911	13.978325879	17.043813099	0 # molecule nr 467
+Ion_Type1_313	8.341055911	13.376325879	16.518813099	0 # molecule nr 468
+Ion_Type1_314	7.245055911	14.423325879	16.412813099	0 # molecule nr 469
+Ion_Type3_154	10.912055911	13.978325879	17.043813099	0 # molecule nr 470
+Ion_Type1_315	10.623055911	13.765325879	16.154813099	0 # molecule nr 471
+Ion_Type1_316	10.845055911	13.154325879	17.528813099	0 # molecule nr 472
+Ion_Type3_155	14.012055911	13.978325879	17.043813099	0 # molecule nr 473
+Ion_Type1_317	13.846055911	14.578325879	16.315813099	0 # molecule nr 474
+Ion_Type1_318	14.443055911	13.220325879	16.644813099	0 # molecule nr 475
+Ion_Type3_156	17.112055911	13.978325879	17.043813099	0 # molecule nr 476
+Ion_Type1_319	16.806055911	14.389325879	16.233813099	0 # molecule nr 477
+Ion_Type1_320	17.963055911	13.598325879	16.821813099	0 # molecule nr 478
+Ion_Type3_157	20.212055911	13.978325879	17.043813099	0 # molecule nr 479
+Ion_Type1_321	20.831055911	14.049325879	17.771813099	0 # molecule nr 480
+Ion_Type1_322	19.433055911	14.454325879	17.334813099	0 # molecule nr 481
+Ion_Type3_158	4.712055911	17.078325879	17.043813099	0 # molecule nr 482
+Ion_Type1_323	4.123055911	17.557325879	16.459813099	0 # molecule nr 483
+Ion_Type1_324	5.294055911	16.589325879	16.459813099	0 # molecule nr 484
+Ion_Type3_159	7.812055911	17.078325879	17.043813099	0 # molecule nr 485
+Ion_Type1_325	8.042055911	17.462325879	17.891813099	0 # molecule nr 486
+Ion_Type1_326	7.392055911	16.243325879	17.256813099	0 # molecule nr 487
+Ion_Type3_160	10.912055911	17.078325879	17.043813099	0 # molecule nr 488
+Ion_Type1_327	11.610055911	16.695325879	16.510813099	0 # molecule nr 489
+Ion_Type1_328	10.146055911	17.101325879	16.467813099	0 # molecule nr 490
+Ion_Type3_161	14.012055911	17.078325879	17.043813099	0 # molecule nr 491
+Ion_Type1_329	13.645055911	16.325325879	16.577813099	0 # molecule nr 492
+Ion_Type1_330	14.164055911	17.737325879	16.364813099	0 # molecule nr 493
+Ion_Type3_162	17.112055911	17.078325879	17.043813099	0 # molecule nr 494
+Ion_Type1_331	17.969055911	16.649325879	17.031813099	0 # molecule nr 495
+Ion_Type1_332	16.615055911	16.618325879	17.721813099	0 # molecule nr 496
+Ion_Type3_163	20.212055911	17.078325879	17.043813099	0 # molecule nr 497
+Ion_Type1_333	21.057055911	16.913325879	16.623813099	0 # molecule nr 498
+Ion_Type1_334	20.037055911	18.008325879	16.889813099	0 # molecule nr 499
+Ion_Type3_164	4.712055911	20.178325879	17.043813099	0 # molecule nr 500
+Ion_Type1_335	3.956055911	19.991325879	16.484813099	0 # molecule nr 501
+Ion_Type1_336	5.173055911	20.895325879	16.604813099	0 # molecule nr 502
+Ion_Type3_165	7.812055911	20.178325879	17.043813099	0 # molecule nr 503
+Ion_Type1_337	8.297055911	20.449325879	16.262813099	0 # molecule nr 504
+Ion_Type1_338	8.186055911	19.329325879	17.283813099	0 # molecule nr 505
+Ion_Type3_166	10.912055911	20.178325879	17.043813099	0 # molecule nr 506
+Ion_Type1_339	10.685055911	19.628325879	17.794813099	0 # molecule nr 507
+Ion_Type1_340	10.898055911	21.075325879	17.381813099	0 # molecule nr 508
+Ion_Type3_167	14.012055911	20.178325879	17.043813099	0 # molecule nr 509
+Ion_Type1_341	13.360055911	20.081325879	16.347813099	0 # molecule nr 510
+Ion_Type1_342	14.679055911	20.760325879	16.676813099	0 # molecule nr 511
+Ion_Type3_168	17.112055911	20.178325879	17.043813099	0 # molecule nr 512
+Ion_Type1_343	18.003055911	20.004325879	16.735813099	0 # molecule nr 513
+Ion_Type1_344	16.948055911	19.512325879	17.713813099	0 # molecule nr 514
+Ion_Type3_169	20.212055911	20.178325879	17.043813099	0 # molecule nr 515
+Ion_Type1_345	20.390055911	21.066325879	17.356813099	0 # molecule nr 516
+Ion_Type1_346	20.700055911	20.103325879	16.221813099	0 # molecule nr 517
+Ion_Type3_170	4.712055911	4.678325879	20.143813099	0 # molecule nr 518
+Ion_Type1_347	4.638055911	5.601325879	19.895813099	0 # molecule nr 519
+Ion_Type1_348	4.904055911	4.690325879	21.082813099	0 # molecule nr 520
+Ion_Type3_171	7.812055911	4.678325879	20.143813099	0 # molecule nr 521
+Ion_Type1_349	8.424055911	4.412325879	20.831813099	0 # molecule nr 522
+Ion_Type1_350	7.201055911	3.944325879	20.059813099	0 # molecule nr 523
+Ion_Type3_172	10.912055911	4.678325879	20.143813099	0 # molecule nr 524
+Ion_Type1_351	10.990055911	3.723325879	20.153813099	0 # molecule nr 525
+Ion_Type1_352	10.001055911	4.849325879	19.898813099	0 # molecule nr 526
+Ion_Type3_173	14.012055911	4.678325879	20.143813099	0 # molecule nr 527
+Ion_Type1_353	14.486055911	4.904325879	19.341813099	0 # molecule nr 528
+Ion_Type1_354	13.653055911	5.508325879	20.459813099	0 # molecule nr 529
+Ion_Type3_174	17.112055911	4.678325879	20.143813099	0 # molecule nr 530
+Ion_Type1_355	16.263055911	4.962325879	20.484813099	0 # molecule nr 531
+Ion_Type1_356	17.724055911	4.801325879	20.870813099	0 # molecule nr 532
+Ion_Type3_175	20.212055911	4.678325879	20.143813099	0 # molecule nr 533
+Ion_Type1_357	19.256055911	4.668325879	20.077813099	0 # molecule nr 534
+Ion_Type1_358	20.409055911	4.186325879	20.942813099	0 # molecule nr 535
+Ion_Type3_176	4.712055911	7.778325879	20.143813099	0 # molecule nr 536
+Ion_Type1_359	4.395055911	8.351325879	20.843813099	0 # molecule nr 537
+Ion_Type1_360	5.296055911	8.328325879	19.619813099	0 # molecule nr 538
+Ion_Type3_177	7.812055911	7.778325879	20.143813099	0 # molecule nr 539
+Ion_Type1_361	8.311055911	8.111325879	19.395813099	0 # molecule nr 540
+Ion_Type1_362	6.893055911	7.865325879	19.885813099	0 # molecule nr 541
+Ion_Type3_178	10.912055911	7.778325879	20.143813099	0 # molecule nr 542
+Ion_Type1_363	10.178055911	7.464325879	19.612813099	0 # molecule nr 543
+Ion_Type1_364	11.155055911	8.620325879	19.755813099	0 # molecule nr 544
+Ion_Type3_179	14.012055911	7.778325879	20.143813099	0 # molecule nr 545
+Ion_Type1_365	14.502055911	7.116325879	20.634813099	0 # molecule nr 546
+Ion_Type1_366	13.950055911	7.429325879	19.252813099	0 # molecule nr 547
+Ion_Type3_180	17.112055911	7.778325879	20.143813099	0 # molecule nr 548
+Ion_Type1_367	17.157055911	7.126325879	19.442813099	0 # molecule nr 549
+Ion_Type1_368	16.185055911	7.817325879	20.384813099	0 # molecule nr 550
+Ion_Type3_181	20.212055911	7.778325879	20.143813099	0 # molecule nr 551
+Ion_Type1_369	19.420055911	8.083325879	20.588813099	0 # molecule nr 552
+Ion_Type1_370	20.126055911	6.824325879	20.112813099	0 # molecule nr 553
+Ion_Type3_182	4.712055911	10.878325879	20.143813099	0 # molecule nr 554
+Ion_Type1_371	4.380055911	10.928325879	19.245813099	0 # molecule nr 555
+Ion_Type1_372	5.665055911	10.825325879	20.051813099	0 # molecule nr 556
+Ion_Type3_183	7.812055911	10.878325879	20.143813099	0 # molecule nr 557
+Ion_Type1_373	7.823055911	10.655325879	19.211813099	0 # molecule nr 558
+Ion_Type1_374	8.562055911	11.462325879	20.266813099	0 # molecule nr 559
+Ion_Type3_184	10.912055911	10.878325879	20.143813099	0 # molecule nr 560
+Ion_Type1_375	10.788055911	11.371325879	20.955813099	0 # molecule nr 561
+Ion_Type1_376	10.340055911	10.114325879	20.229813099	0 # molecule nr 562
+Ion_Type3_185	14.012055911	10.878325879	20.143813099	0 # molecule nr 563
+Ion_Type1_377	13.728055911	10.738325879	19.238813099	0 # molecule nr 564
+Ion_Type1_378	13.750055911	10.083325879	20.610813099	0 # molecule nr 565
+Ion_Type3_186	17.112055911	10.878325879	20.143813099	0 # molecule nr 566
+Ion_Type1_379	17.696055911	11.249325879	20.806813099	0 # molecule nr 567
+Ion_Type1_380	16.232055911	11.149325879	20.410813099	0 # molecule nr 568
+Ion_Type3_187	20.212055911	10.878325879	20.143813099	0 # molecule nr 569
+Ion_Type1_381	21.101055911	11.040325879	19.823813099	0 # molecule nr 570
+Ion_Type1_382	19.755055911	10.471325879	19.406813099	0 # molecule nr 571
+Ion_Type3_188	4.712055911	13.978325879	20.143813099	0 # molecule nr 572
+Ion_Type1_383	5.045055911	13.226325879	19.651813099	0 # molecule nr 573
+Ion_Type1_384	4.082055911	13.608325879	20.763813099	0 # molecule nr 574
+Ion_Type3_189	7.812055911	13.978325879	20.143813099	0 # molecule nr 575
+Ion_Type1_385	7.256055911	13.205325879	20.033813099	0 # molecule nr 576
+Ion_Type1_386	8.220055911	14.112325879	19.286813099	0 # molecule nr 577
+Ion_Type3_190	10.912055911	13.978325879	20.143813099	0 # molecule nr 578
+Ion_Type1_387	11.220055911	13.122325879	19.840813099	0 # molecule nr 579
+Ion_Type1_388	11.586055911	14.281325879	20.754813099	0 # molecule nr 580
+Ion_Type3_191	14.012055911	13.978325879	20.143813099	0 # molecule nr 581
+Ion_Type1_389	13.289055911	14.359325879	20.644813099	0 # molecule nr 582
+Ion_Type1_390	14.687055911	13.781325879	20.795813099	0 # molecule nr 583
+Ion_Type3_192	17.112055911	13.978325879	20.143813099	0 # molecule nr 584
+Ion_Type1_391	17.184055911	13.237325879	20.746813099	0 # molecule nr 585
+Ion_Type1_392	16.339055911	14.462325879	20.438813099	0 # molecule nr 586
+Ion_Type3_193	20.212055911	13.978325879	20.143813099	0 # molecule nr 587
+Ion_Type1_393	20.750055911	14.764325879	20.252813099	0 # molecule nr 588
+Ion_Type1_394	20.022055911	13.683325879	21.035813099	0 # molecule nr 589
+Ion_Type3_194	4.712055911	17.078325879	20.143813099	0 # molecule nr 590
+Ion_Type1_395	4.317055911	16.255325879	20.436813099	0 # molecule nr 591
+Ion_Type1_396	4.401055911	17.737325879	20.766813099	0 # molecule nr 592
+Ion_Type3_195	7.812055911	17.078325879	20.143813099	0 # molecule nr 593
+Ion_Type1_397	8.275055911	16.422325879	20.667813099	0 # molecule nr 594
+Ion_Type1_398	7.434055911	17.683325879	20.783813099	0 # molecule nr 595
+Ion_Type3_196	10.912055911	17.078325879	20.143813099	0 # molecule nr 596
+Ion_Type1_399	11.762055911	16.746325879	19.851813099	0 # molecule nr 597
+Ion_Type1_400	10.737055911	16.618325879	20.965813099	0 # molecule nr 598
+Ion_Type3_197	14.012055911	17.078325879	20.143813099	0 # molecule nr 599
+Ion_Type1_401	13.392055911	17.430325879	19.503813099	0 # molecule nr 600
+Ion_Type1_402	14.423055911	16.332325879	19.704813099	0 # molecule nr 601
+Ion_Type3_198	17.112055911	17.078325879	20.143813099	0 # molecule nr 602
+Ion_Type1_403	17.911055911	17.386325879	20.575813099	0 # molecule nr 603
+Ion_Type1_404	16.973055911	16.193325879	20.483813099	0 # molecule nr 604
+Ion_Type3_199	20.212055911	17.078325879	20.143813099	0 # molecule nr 605
+Ion_Type1_405	19.796055911	17.101325879	19.280813099	0 # molecule nr 606
+Ion_Type1_406	20.773055911	16.301325879	20.126813099	0 # molecule nr 607
+Ion_Type3_200	4.712055911	20.178325879	20.143813099	0 # molecule nr 608
+Ion_Type1_407	5.067055911	19.292325879	20.232813099	0 # molecule nr 609
+Ion_Type1_408	4.761055911	20.553325879	21.024813099	0 # molecule nr 610
+Ion_Type3_201	7.812055911	20.178325879	20.143813099	0 # molecule nr 611
+Ion_Type1_409	7.747055911	19.779325879	19.274813099	0 # molecule nr 612
+Ion_Type1_410	8.171055911	21.053325879	19.987813099	0 # molecule nr 613
+Ion_Type3_202	10.912055911	20.178325879	20.143813099	0 # molecule nr 614
+Ion_Type1_411	10.285055911	20.829325879	20.462813099	0 # molecule nr 615
+Ion_Type1_412	11.576055911	20.116325879	20.831813099	0 # molecule nr 616
+Ion_Type3_203	14.012055911	20.178325879	20.143813099	0 # molecule nr 617
+Ion_Type1_413	13.108055911	20.388325879	20.382813099	0 # molecule nr 618
+Ion_Type1_414	14.444055911	21.027325879	20.040813099	0 # molecule nr 619
+Ion_Type3_204	17.112055911	20.178325879	20.143813099	0 # molecule nr 620
+Ion_Type1_415	17.886055911	20.655325879	20.447813099	0 # molecule nr 621
+Ion_Type1_416	17.071055911	19.396325879	20.696813099	0 # molecule nr 622
+Ion_Type3_205	20.212055911	20.178325879	20.143813099	0 # molecule nr 623
+Ion_Type1_417	20.410055911	20.874325879	19.514813099	0 # molecule nr 624
+Ion_Type1_418	20.119055911	19.385325879	19.613813099	0 # molecule nr 625
