Index: sts/regression/Filling/1/post/test.conf
===================================================================
--- tests/regression/Filling/1/post/test.conf	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,1089 +1,0 @@
-# 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	3	# 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	680	# check every ..th steps
-MaxMinGapStopStep	1	# 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	680	# check every ..th steps
-InitMaxMinGapStopStep	1	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-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	680	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	680	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	680	# 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	678	1	1.0	3	3	1.00800000000	Hydrogen	H
-Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
-Ion_Type3	335	8	1.0	3	3	15.99900000000	Oxygen	O
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
-Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
-Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
-Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
-Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
-Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
-Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
-Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
-Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 8
-Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 9
-Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 10
-Ion_Type3_1	0.000000000	0.000000000	0.504284000	0 # molecule nr 11
-Ion_Type1_9	0.758602000	0.000000000	1.008568000	0 # molecule nr 12
-Ion_Type1_10	0.758602000	0.000000000	0.000000000	0 # molecule nr 13
-Ion_Type3_2	0.000000000	0.000000000	3.361426857	0 # molecule nr 14
-Ion_Type1_11	0.758602000	0.000000000	3.865710857	0 # molecule nr 15
-Ion_Type1_12	0.758602000	0.000000000	2.857142857	0 # molecule nr 16
-Ion_Type3_3	0.000000000	0.000000000	6.218569714	0 # molecule nr 17
-Ion_Type1_13	0.758602000	0.000000000	6.722853714	0 # molecule nr 18
-Ion_Type1_14	0.758602000	0.000000000	5.714285714	0 # molecule nr 19
-Ion_Type3_4	0.000000000	0.000000000	9.075712571	0 # molecule nr 20
-Ion_Type1_15	0.758602000	0.000000000	9.579996571	0 # molecule nr 21
-Ion_Type1_16	0.758602000	0.000000000	8.571428571	0 # molecule nr 22
-Ion_Type3_5	0.000000000	0.000000000	11.932855429	0 # molecule nr 23
-Ion_Type1_17	0.758602000	0.000000000	12.437139429	0 # molecule nr 24
-Ion_Type1_18	0.758602000	0.000000000	11.428571429	0 # molecule nr 25
-Ion_Type3_6	0.000000000	0.000000000	14.789998286	0 # molecule nr 26
-Ion_Type1_19	0.758602000	0.000000000	15.294282286	0 # molecule nr 27
-Ion_Type1_20	0.758602000	0.000000000	14.285714286	0 # molecule nr 28
-Ion_Type3_7	0.000000000	0.000000000	17.647141143	0 # molecule nr 29
-Ion_Type1_21	0.758602000	0.000000000	18.151425143	0 # molecule nr 30
-Ion_Type1_22	0.758602000	0.000000000	17.142857143	0 # molecule nr 31
-Ion_Type3_8	0.000000000	2.857142857	0.504284000	0 # molecule nr 32
-Ion_Type1_23	0.758602000	2.857142857	1.008568000	0 # molecule nr 33
-Ion_Type1_24	0.758602000	2.857142857	0.000000000	0 # molecule nr 34
-Ion_Type3_9	0.000000000	2.857142857	3.361426857	0 # molecule nr 35
-Ion_Type1_25	0.758602000	2.857142857	3.865710857	0 # molecule nr 36
-Ion_Type1_26	0.758602000	2.857142857	2.857142857	0 # molecule nr 37
-Ion_Type3_10	0.000000000	2.857142857	6.218569714	0 # molecule nr 38
-Ion_Type1_27	0.758602000	2.857142857	6.722853714	0 # molecule nr 39
-Ion_Type1_28	0.758602000	2.857142857	5.714285714	0 # molecule nr 40
-Ion_Type3_11	0.000000000	2.857142857	9.075712571	0 # molecule nr 41
-Ion_Type1_29	0.758602000	2.857142857	9.579996571	0 # molecule nr 42
-Ion_Type1_30	0.758602000	2.857142857	8.571428571	0 # molecule nr 43
-Ion_Type3_12	0.000000000	2.857142857	11.932855429	0 # molecule nr 44
-Ion_Type1_31	0.758602000	2.857142857	12.437139429	0 # molecule nr 45
-Ion_Type1_32	0.758602000	2.857142857	11.428571429	0 # molecule nr 46
-Ion_Type3_13	0.000000000	2.857142857	14.789998286	0 # molecule nr 47
-Ion_Type1_33	0.758602000	2.857142857	15.294282286	0 # molecule nr 48
-Ion_Type1_34	0.758602000	2.857142857	14.285714286	0 # molecule nr 49
-Ion_Type3_14	0.000000000	2.857142857	17.647141143	0 # molecule nr 50
-Ion_Type1_35	0.758602000	2.857142857	18.151425143	0 # molecule nr 51
-Ion_Type1_36	0.758602000	2.857142857	17.142857143	0 # molecule nr 52
-Ion_Type3_15	0.000000000	5.714285714	0.504284000	0 # molecule nr 53
-Ion_Type1_37	0.758602000	5.714285714	1.008568000	0 # molecule nr 54
-Ion_Type1_38	0.758602000	5.714285714	0.000000000	0 # molecule nr 55
-Ion_Type3_16	0.000000000	5.714285714	3.361426857	0 # molecule nr 56
-Ion_Type1_39	0.758602000	5.714285714	3.865710857	0 # molecule nr 57
-Ion_Type1_40	0.758602000	5.714285714	2.857142857	0 # molecule nr 58
-Ion_Type3_17	0.000000000	5.714285714	6.218569714	0 # molecule nr 59
-Ion_Type1_41	0.758602000	5.714285714	6.722853714	0 # molecule nr 60
-Ion_Type1_42	0.758602000	5.714285714	5.714285714	0 # molecule nr 61
-Ion_Type3_18	0.000000000	5.714285714	9.075712571	0 # molecule nr 62
-Ion_Type1_43	0.758602000	5.714285714	9.579996571	0 # molecule nr 63
-Ion_Type1_44	0.758602000	5.714285714	8.571428571	0 # molecule nr 64
-Ion_Type3_19	0.000000000	5.714285714	11.932855429	0 # molecule nr 65
-Ion_Type1_45	0.758602000	5.714285714	12.437139429	0 # molecule nr 66
-Ion_Type1_46	0.758602000	5.714285714	11.428571429	0 # molecule nr 67
-Ion_Type3_20	0.000000000	5.714285714	14.789998286	0 # molecule nr 68
-Ion_Type1_47	0.758602000	5.714285714	15.294282286	0 # molecule nr 69
-Ion_Type1_48	0.758602000	5.714285714	14.285714286	0 # molecule nr 70
-Ion_Type3_21	0.000000000	5.714285714	17.647141143	0 # molecule nr 71
-Ion_Type1_49	0.758602000	5.714285714	18.151425143	0 # molecule nr 72
-Ion_Type1_50	0.758602000	5.714285714	17.142857143	0 # molecule nr 73
-Ion_Type3_22	0.000000000	8.571428571	0.504284000	0 # molecule nr 74
-Ion_Type1_51	0.758602000	8.571428571	1.008568000	0 # molecule nr 75
-Ion_Type1_52	0.758602000	8.571428571	0.000000000	0 # molecule nr 76
-Ion_Type3_23	0.000000000	8.571428571	3.361426857	0 # molecule nr 77
-Ion_Type1_53	0.758602000	8.571428571	3.865710857	0 # molecule nr 78
-Ion_Type1_54	0.758602000	8.571428571	2.857142857	0 # molecule nr 79
-Ion_Type3_24	0.000000000	8.571428571	6.218569714	0 # molecule nr 80
-Ion_Type1_55	0.758602000	8.571428571	6.722853714	0 # molecule nr 81
-Ion_Type1_56	0.758602000	8.571428571	5.714285714	0 # molecule nr 82
-Ion_Type3_25	0.000000000	8.571428571	9.075712571	0 # molecule nr 83
-Ion_Type1_57	0.758602000	8.571428571	9.579996571	0 # molecule nr 84
-Ion_Type1_58	0.758602000	8.571428571	8.571428571	0 # molecule nr 85
-Ion_Type3_26	0.000000000	8.571428571	11.932855429	0 # molecule nr 86
-Ion_Type1_59	0.758602000	8.571428571	12.437139429	0 # molecule nr 87
-Ion_Type1_60	0.758602000	8.571428571	11.428571429	0 # molecule nr 88
-Ion_Type3_27	0.000000000	8.571428571	14.789998286	0 # molecule nr 89
-Ion_Type1_61	0.758602000	8.571428571	15.294282286	0 # molecule nr 90
-Ion_Type1_62	0.758602000	8.571428571	14.285714286	0 # molecule nr 91
-Ion_Type3_28	0.000000000	8.571428571	17.647141143	0 # molecule nr 92
-Ion_Type1_63	0.758602000	8.571428571	18.151425143	0 # molecule nr 93
-Ion_Type1_64	0.758602000	8.571428571	17.142857143	0 # molecule nr 94
-Ion_Type3_29	0.000000000	11.428571429	0.504284000	0 # molecule nr 95
-Ion_Type1_65	0.758602000	11.428571429	1.008568000	0 # molecule nr 96
-Ion_Type1_66	0.758602000	11.428571429	0.000000000	0 # molecule nr 97
-Ion_Type3_30	0.000000000	11.428571429	3.361426857	0 # molecule nr 98
-Ion_Type1_67	0.758602000	11.428571429	3.865710857	0 # molecule nr 99
-Ion_Type1_68	0.758602000	11.428571429	2.857142857	0 # molecule nr 100
-Ion_Type3_31	0.000000000	11.428571429	6.218569714	0 # molecule nr 101
-Ion_Type1_69	0.758602000	11.428571429	6.722853714	0 # molecule nr 102
-Ion_Type1_70	0.758602000	11.428571429	5.714285714	0 # molecule nr 103
-Ion_Type3_32	0.000000000	11.428571429	9.075712571	0 # molecule nr 104
-Ion_Type1_71	0.758602000	11.428571429	9.579996571	0 # molecule nr 105
-Ion_Type1_72	0.758602000	11.428571429	8.571428571	0 # molecule nr 106
-Ion_Type3_33	0.000000000	11.428571429	11.932855429	0 # molecule nr 107
-Ion_Type1_73	0.758602000	11.428571429	12.437139429	0 # molecule nr 108
-Ion_Type1_74	0.758602000	11.428571429	11.428571429	0 # molecule nr 109
-Ion_Type3_34	0.000000000	11.428571429	14.789998286	0 # molecule nr 110
-Ion_Type1_75	0.758602000	11.428571429	15.294282286	0 # molecule nr 111
-Ion_Type1_76	0.758602000	11.428571429	14.285714286	0 # molecule nr 112
-Ion_Type3_35	0.000000000	11.428571429	17.647141143	0 # molecule nr 113
-Ion_Type1_77	0.758602000	11.428571429	18.151425143	0 # molecule nr 114
-Ion_Type1_78	0.758602000	11.428571429	17.142857143	0 # molecule nr 115
-Ion_Type3_36	0.000000000	14.285714286	0.504284000	0 # molecule nr 116
-Ion_Type1_79	0.758602000	14.285714286	1.008568000	0 # molecule nr 117
-Ion_Type1_80	0.758602000	14.285714286	0.000000000	0 # molecule nr 118
-Ion_Type3_37	0.000000000	14.285714286	3.361426857	0 # molecule nr 119
-Ion_Type1_81	0.758602000	14.285714286	3.865710857	0 # molecule nr 120
-Ion_Type1_82	0.758602000	14.285714286	2.857142857	0 # molecule nr 121
-Ion_Type3_38	0.000000000	14.285714286	6.218569714	0 # molecule nr 122
-Ion_Type1_83	0.758602000	14.285714286	6.722853714	0 # molecule nr 123
-Ion_Type1_84	0.758602000	14.285714286	5.714285714	0 # molecule nr 124
-Ion_Type3_39	0.000000000	14.285714286	9.075712571	0 # molecule nr 125
-Ion_Type1_85	0.758602000	14.285714286	9.579996571	0 # molecule nr 126
-Ion_Type1_86	0.758602000	14.285714286	8.571428571	0 # molecule nr 127
-Ion_Type3_40	0.000000000	14.285714286	11.932855429	0 # molecule nr 128
-Ion_Type1_87	0.758602000	14.285714286	12.437139429	0 # molecule nr 129
-Ion_Type1_88	0.758602000	14.285714286	11.428571429	0 # molecule nr 130
-Ion_Type3_41	0.000000000	14.285714286	14.789998286	0 # molecule nr 131
-Ion_Type1_89	0.758602000	14.285714286	15.294282286	0 # molecule nr 132
-Ion_Type1_90	0.758602000	14.285714286	14.285714286	0 # molecule nr 133
-Ion_Type3_42	0.000000000	14.285714286	17.647141143	0 # molecule nr 134
-Ion_Type1_91	0.758602000	14.285714286	18.151425143	0 # molecule nr 135
-Ion_Type1_92	0.758602000	14.285714286	17.142857143	0 # molecule nr 136
-Ion_Type3_43	0.000000000	17.142857143	0.504284000	0 # molecule nr 137
-Ion_Type1_93	0.758602000	17.142857143	1.008568000	0 # molecule nr 138
-Ion_Type1_94	0.758602000	17.142857143	0.000000000	0 # molecule nr 139
-Ion_Type3_44	0.000000000	17.142857143	3.361426857	0 # molecule nr 140
-Ion_Type1_95	0.758602000	17.142857143	3.865710857	0 # molecule nr 141
-Ion_Type1_96	0.758602000	17.142857143	2.857142857	0 # molecule nr 142
-Ion_Type3_45	0.000000000	17.142857143	6.218569714	0 # molecule nr 143
-Ion_Type1_97	0.758602000	17.142857143	6.722853714	0 # molecule nr 144
-Ion_Type1_98	0.758602000	17.142857143	5.714285714	0 # molecule nr 145
-Ion_Type3_46	0.000000000	17.142857143	9.075712571	0 # molecule nr 146
-Ion_Type1_99	0.758602000	17.142857143	9.579996571	0 # molecule nr 147
-Ion_Type1_100	0.758602000	17.142857143	8.571428571	0 # molecule nr 148
-Ion_Type3_47	0.000000000	17.142857143	11.932855429	0 # molecule nr 149
-Ion_Type1_101	0.758602000	17.142857143	12.437139429	0 # molecule nr 150
-Ion_Type1_102	0.758602000	17.142857143	11.428571429	0 # molecule nr 151
-Ion_Type3_48	0.000000000	17.142857143	14.789998286	0 # molecule nr 152
-Ion_Type1_103	0.758602000	17.142857143	15.294282286	0 # molecule nr 153
-Ion_Type1_104	0.758602000	17.142857143	14.285714286	0 # molecule nr 154
-Ion_Type3_49	0.000000000	17.142857143	17.647141143	0 # molecule nr 155
-Ion_Type1_105	0.758602000	17.142857143	18.151425143	0 # molecule nr 156
-Ion_Type1_106	0.758602000	17.142857143	17.142857143	0 # molecule nr 157
-Ion_Type3_50	2.857142857	0.000000000	0.504284000	0 # molecule nr 158
-Ion_Type1_107	3.615744857	0.000000000	1.008568000	0 # molecule nr 159
-Ion_Type1_108	3.615744857	0.000000000	0.000000000	0 # molecule nr 160
-Ion_Type3_51	2.857142857	0.000000000	3.361426857	0 # molecule nr 161
-Ion_Type1_109	3.615744857	0.000000000	3.865710857	0 # molecule nr 162
-Ion_Type1_110	3.615744857	0.000000000	2.857142857	0 # molecule nr 163
-Ion_Type3_52	2.857142857	0.000000000	6.218569714	0 # molecule nr 164
-Ion_Type1_111	3.615744857	0.000000000	6.722853714	0 # molecule nr 165
-Ion_Type1_112	3.615744857	0.000000000	5.714285714	0 # molecule nr 166
-Ion_Type3_53	2.857142857	0.000000000	9.075712571	0 # molecule nr 167
-Ion_Type1_113	3.615744857	0.000000000	9.579996571	0 # molecule nr 168
-Ion_Type1_114	3.615744857	0.000000000	8.571428571	0 # molecule nr 169
-Ion_Type3_54	2.857142857	0.000000000	11.932855429	0 # molecule nr 170
-Ion_Type1_115	3.615744857	0.000000000	12.437139429	0 # molecule nr 171
-Ion_Type1_116	3.615744857	0.000000000	11.428571429	0 # molecule nr 172
-Ion_Type3_55	2.857142857	0.000000000	14.789998286	0 # molecule nr 173
-Ion_Type1_117	3.615744857	0.000000000	15.294282286	0 # molecule nr 174
-Ion_Type1_118	3.615744857	0.000000000	14.285714286	0 # molecule nr 175
-Ion_Type3_56	2.857142857	0.000000000	17.647141143	0 # molecule nr 176
-Ion_Type1_119	3.615744857	0.000000000	18.151425143	0 # molecule nr 177
-Ion_Type1_120	3.615744857	0.000000000	17.142857143	0 # molecule nr 178
-Ion_Type3_57	2.857142857	2.857142857	0.504284000	0 # molecule nr 179
-Ion_Type1_121	3.615744857	2.857142857	1.008568000	0 # molecule nr 180
-Ion_Type1_122	3.615744857	2.857142857	0.000000000	0 # molecule nr 181
-Ion_Type3_58	2.857142857	2.857142857	3.361426857	0 # molecule nr 182
-Ion_Type1_123	3.615744857	2.857142857	3.865710857	0 # molecule nr 183
-Ion_Type1_124	3.615744857	2.857142857	2.857142857	0 # molecule nr 184
-Ion_Type3_59	2.857142857	2.857142857	6.218569714	0 # molecule nr 185
-Ion_Type1_125	3.615744857	2.857142857	6.722853714	0 # molecule nr 186
-Ion_Type1_126	3.615744857	2.857142857	5.714285714	0 # molecule nr 187
-Ion_Type3_60	2.857142857	2.857142857	9.075712571	0 # molecule nr 188
-Ion_Type1_127	3.615744857	2.857142857	9.579996571	0 # molecule nr 189
-Ion_Type1_128	3.615744857	2.857142857	8.571428571	0 # molecule nr 190
-Ion_Type3_61	2.857142857	2.857142857	11.932855429	0 # molecule nr 191
-Ion_Type1_129	3.615744857	2.857142857	12.437139429	0 # molecule nr 192
-Ion_Type1_130	3.615744857	2.857142857	11.428571429	0 # molecule nr 193
-Ion_Type3_62	2.857142857	2.857142857	14.789998286	0 # molecule nr 194
-Ion_Type1_131	3.615744857	2.857142857	15.294282286	0 # molecule nr 195
-Ion_Type1_132	3.615744857	2.857142857	14.285714286	0 # molecule nr 196
-Ion_Type3_63	2.857142857	2.857142857	17.647141143	0 # molecule nr 197
-Ion_Type1_133	3.615744857	2.857142857	18.151425143	0 # molecule nr 198
-Ion_Type1_134	3.615744857	2.857142857	17.142857143	0 # molecule nr 199
-Ion_Type3_64	2.857142857	5.714285714	0.504284000	0 # molecule nr 200
-Ion_Type1_135	3.615744857	5.714285714	1.008568000	0 # molecule nr 201
-Ion_Type1_136	3.615744857	5.714285714	0.000000000	0 # molecule nr 202
-Ion_Type3_65	2.857142857	5.714285714	3.361426857	0 # molecule nr 203
-Ion_Type1_137	3.615744857	5.714285714	3.865710857	0 # molecule nr 204
-Ion_Type1_138	3.615744857	5.714285714	2.857142857	0 # molecule nr 205
-Ion_Type3_66	2.857142857	5.714285714	6.218569714	0 # molecule nr 206
-Ion_Type1_139	3.615744857	5.714285714	6.722853714	0 # molecule nr 207
-Ion_Type1_140	3.615744857	5.714285714	5.714285714	0 # molecule nr 208
-Ion_Type3_67	2.857142857	5.714285714	9.075712571	0 # molecule nr 209
-Ion_Type1_141	3.615744857	5.714285714	9.579996571	0 # molecule nr 210
-Ion_Type1_142	3.615744857	5.714285714	8.571428571	0 # molecule nr 211
-Ion_Type3_68	2.857142857	5.714285714	11.932855429	0 # molecule nr 212
-Ion_Type1_143	3.615744857	5.714285714	12.437139429	0 # molecule nr 213
-Ion_Type1_144	3.615744857	5.714285714	11.428571429	0 # molecule nr 214
-Ion_Type3_69	2.857142857	5.714285714	14.789998286	0 # molecule nr 215
-Ion_Type1_145	3.615744857	5.714285714	15.294282286	0 # molecule nr 216
-Ion_Type1_146	3.615744857	5.714285714	14.285714286	0 # molecule nr 217
-Ion_Type3_70	2.857142857	5.714285714	17.647141143	0 # molecule nr 218
-Ion_Type1_147	3.615744857	5.714285714	18.151425143	0 # molecule nr 219
-Ion_Type1_148	3.615744857	5.714285714	17.142857143	0 # molecule nr 220
-Ion_Type3_71	2.857142857	8.571428571	0.504284000	0 # molecule nr 221
-Ion_Type1_149	3.615744857	8.571428571	1.008568000	0 # molecule nr 222
-Ion_Type1_150	3.615744857	8.571428571	0.000000000	0 # molecule nr 223
-Ion_Type3_72	2.857142857	8.571428571	3.361426857	0 # molecule nr 224
-Ion_Type1_151	3.615744857	8.571428571	3.865710857	0 # molecule nr 225
-Ion_Type1_152	3.615744857	8.571428571	2.857142857	0 # molecule nr 226
-Ion_Type3_73	2.857142857	8.571428571	6.218569714	0 # molecule nr 227
-Ion_Type1_153	3.615744857	8.571428571	6.722853714	0 # molecule nr 228
-Ion_Type1_154	3.615744857	8.571428571	5.714285714	0 # molecule nr 229
-Ion_Type3_74	2.857142857	8.571428571	9.075712571	0 # molecule nr 230
-Ion_Type1_155	3.615744857	8.571428571	9.579996571	0 # molecule nr 231
-Ion_Type1_156	3.615744857	8.571428571	8.571428571	0 # molecule nr 232
-Ion_Type3_75	2.857142857	8.571428571	11.932855429	0 # molecule nr 233
-Ion_Type1_157	3.615744857	8.571428571	12.437139429	0 # molecule nr 234
-Ion_Type1_158	3.615744857	8.571428571	11.428571429	0 # molecule nr 235
-Ion_Type3_76	2.857142857	8.571428571	14.789998286	0 # molecule nr 236
-Ion_Type1_159	3.615744857	8.571428571	15.294282286	0 # molecule nr 237
-Ion_Type1_160	3.615744857	8.571428571	14.285714286	0 # molecule nr 238
-Ion_Type3_77	2.857142857	8.571428571	17.647141143	0 # molecule nr 239
-Ion_Type1_161	3.615744857	8.571428571	18.151425143	0 # molecule nr 240
-Ion_Type1_162	3.615744857	8.571428571	17.142857143	0 # molecule nr 241
-Ion_Type3_78	2.857142857	11.428571429	0.504284000	0 # molecule nr 242
-Ion_Type1_163	3.615744857	11.428571429	1.008568000	0 # molecule nr 243
-Ion_Type1_164	3.615744857	11.428571429	0.000000000	0 # molecule nr 244
-Ion_Type3_79	2.857142857	11.428571429	3.361426857	0 # molecule nr 245
-Ion_Type1_165	3.615744857	11.428571429	3.865710857	0 # molecule nr 246
-Ion_Type1_166	3.615744857	11.428571429	2.857142857	0 # molecule nr 247
-Ion_Type3_80	2.857142857	11.428571429	6.218569714	0 # molecule nr 248
-Ion_Type1_167	3.615744857	11.428571429	6.722853714	0 # molecule nr 249
-Ion_Type1_168	3.615744857	11.428571429	5.714285714	0 # molecule nr 250
-Ion_Type3_81	2.857142857	11.428571429	9.075712571	0 # molecule nr 251
-Ion_Type1_169	3.615744857	11.428571429	9.579996571	0 # molecule nr 252
-Ion_Type1_170	3.615744857	11.428571429	8.571428571	0 # molecule nr 253
-Ion_Type3_82	2.857142857	11.428571429	11.932855429	0 # molecule nr 254
-Ion_Type1_171	3.615744857	11.428571429	12.437139429	0 # molecule nr 255
-Ion_Type1_172	3.615744857	11.428571429	11.428571429	0 # molecule nr 256
-Ion_Type3_83	2.857142857	11.428571429	14.789998286	0 # molecule nr 257
-Ion_Type1_173	3.615744857	11.428571429	15.294282286	0 # molecule nr 258
-Ion_Type1_174	3.615744857	11.428571429	14.285714286	0 # molecule nr 259
-Ion_Type3_84	2.857142857	11.428571429	17.647141143	0 # molecule nr 260
-Ion_Type1_175	3.615744857	11.428571429	18.151425143	0 # molecule nr 261
-Ion_Type1_176	3.615744857	11.428571429	17.142857143	0 # molecule nr 262
-Ion_Type3_85	2.857142857	14.285714286	0.504284000	0 # molecule nr 263
-Ion_Type1_177	3.615744857	14.285714286	1.008568000	0 # molecule nr 264
-Ion_Type1_178	3.615744857	14.285714286	0.000000000	0 # molecule nr 265
-Ion_Type3_86	2.857142857	14.285714286	3.361426857	0 # molecule nr 266
-Ion_Type1_179	3.615744857	14.285714286	3.865710857	0 # molecule nr 267
-Ion_Type1_180	3.615744857	14.285714286	2.857142857	0 # molecule nr 268
-Ion_Type3_87	2.857142857	14.285714286	6.218569714	0 # molecule nr 269
-Ion_Type1_181	3.615744857	14.285714286	6.722853714	0 # molecule nr 270
-Ion_Type1_182	3.615744857	14.285714286	5.714285714	0 # molecule nr 271
-Ion_Type3_88	2.857142857	14.285714286	9.075712571	0 # molecule nr 272
-Ion_Type1_183	3.615744857	14.285714286	9.579996571	0 # molecule nr 273
-Ion_Type1_184	3.615744857	14.285714286	8.571428571	0 # molecule nr 274
-Ion_Type3_89	2.857142857	14.285714286	11.932855429	0 # molecule nr 275
-Ion_Type1_185	3.615744857	14.285714286	12.437139429	0 # molecule nr 276
-Ion_Type1_186	3.615744857	14.285714286	11.428571429	0 # molecule nr 277
-Ion_Type3_90	2.857142857	14.285714286	14.789998286	0 # molecule nr 278
-Ion_Type1_187	3.615744857	14.285714286	15.294282286	0 # molecule nr 279
-Ion_Type1_188	3.615744857	14.285714286	14.285714286	0 # molecule nr 280
-Ion_Type3_91	2.857142857	14.285714286	17.647141143	0 # molecule nr 281
-Ion_Type1_189	3.615744857	14.285714286	18.151425143	0 # molecule nr 282
-Ion_Type1_190	3.615744857	14.285714286	17.142857143	0 # molecule nr 283
-Ion_Type3_92	2.857142857	17.142857143	0.504284000	0 # molecule nr 284
-Ion_Type1_191	3.615744857	17.142857143	1.008568000	0 # molecule nr 285
-Ion_Type1_192	3.615744857	17.142857143	0.000000000	0 # molecule nr 286
-Ion_Type3_93	2.857142857	17.142857143	3.361426857	0 # molecule nr 287
-Ion_Type1_193	3.615744857	17.142857143	3.865710857	0 # molecule nr 288
-Ion_Type1_194	3.615744857	17.142857143	2.857142857	0 # molecule nr 289
-Ion_Type3_94	2.857142857	17.142857143	6.218569714	0 # molecule nr 290
-Ion_Type1_195	3.615744857	17.142857143	6.722853714	0 # molecule nr 291
-Ion_Type1_196	3.615744857	17.142857143	5.714285714	0 # molecule nr 292
-Ion_Type3_95	2.857142857	17.142857143	9.075712571	0 # molecule nr 293
-Ion_Type1_197	3.615744857	17.142857143	9.579996571	0 # molecule nr 294
-Ion_Type1_198	3.615744857	17.142857143	8.571428571	0 # molecule nr 295
-Ion_Type3_96	2.857142857	17.142857143	11.932855429	0 # molecule nr 296
-Ion_Type1_199	3.615744857	17.142857143	12.437139429	0 # molecule nr 297
-Ion_Type1_200	3.615744857	17.142857143	11.428571429	0 # molecule nr 298
-Ion_Type3_97	2.857142857	17.142857143	14.789998286	0 # molecule nr 299
-Ion_Type1_201	3.615744857	17.142857143	15.294282286	0 # molecule nr 300
-Ion_Type1_202	3.615744857	17.142857143	14.285714286	0 # molecule nr 301
-Ion_Type3_98	2.857142857	17.142857143	17.647141143	0 # molecule nr 302
-Ion_Type1_203	3.615744857	17.142857143	18.151425143	0 # molecule nr 303
-Ion_Type1_204	3.615744857	17.142857143	17.142857143	0 # molecule nr 304
-Ion_Type3_99	5.714285714	0.000000000	0.504284000	0 # molecule nr 305
-Ion_Type1_205	6.472887714	0.000000000	1.008568000	0 # molecule nr 306
-Ion_Type1_206	6.472887714	0.000000000	0.000000000	0 # molecule nr 307
-Ion_Type3_100	5.714285714	0.000000000	3.361426857	0 # molecule nr 308
-Ion_Type1_207	6.472887714	0.000000000	3.865710857	0 # molecule nr 309
-Ion_Type1_208	6.472887714	0.000000000	2.857142857	0 # molecule nr 310
-Ion_Type3_101	5.714285714	0.000000000	6.218569714	0 # molecule nr 311
-Ion_Type1_209	6.472887714	0.000000000	6.722853714	0 # molecule nr 312
-Ion_Type1_210	6.472887714	0.000000000	5.714285714	0 # molecule nr 313
-Ion_Type3_102	5.714285714	0.000000000	9.075712571	0 # molecule nr 314
-Ion_Type1_211	6.472887714	0.000000000	9.579996571	0 # molecule nr 315
-Ion_Type1_212	6.472887714	0.000000000	8.571428571	0 # molecule nr 316
-Ion_Type3_103	5.714285714	0.000000000	11.932855429	0 # molecule nr 317
-Ion_Type1_213	6.472887714	0.000000000	12.437139429	0 # molecule nr 318
-Ion_Type1_214	6.472887714	0.000000000	11.428571429	0 # molecule nr 319
-Ion_Type3_104	5.714285714	0.000000000	14.789998286	0 # molecule nr 320
-Ion_Type1_215	6.472887714	0.000000000	15.294282286	0 # molecule nr 321
-Ion_Type1_216	6.472887714	0.000000000	14.285714286	0 # molecule nr 322
-Ion_Type3_105	5.714285714	0.000000000	17.647141143	0 # molecule nr 323
-Ion_Type1_217	6.472887714	0.000000000	18.151425143	0 # molecule nr 324
-Ion_Type1_218	6.472887714	0.000000000	17.142857143	0 # molecule nr 325
-Ion_Type3_106	5.714285714	2.857142857	0.504284000	0 # molecule nr 326
-Ion_Type1_219	6.472887714	2.857142857	0.000000000	0 # molecule nr 327
-Ion_Type3_107	5.714285714	2.857142857	6.218569714	0 # molecule nr 328
-Ion_Type1_220	6.472887714	2.857142857	6.722853714	0 # molecule nr 329
-Ion_Type3_108	5.714285714	2.857142857	9.075712571	0 # molecule nr 330
-Ion_Type1_221	6.472887714	2.857142857	9.579996571	0 # molecule nr 331
-Ion_Type1_222	6.472887714	2.857142857	8.571428571	0 # molecule nr 332
-Ion_Type3_109	5.714285714	2.857142857	11.932855429	0 # molecule nr 333
-Ion_Type1_223	6.472887714	2.857142857	12.437139429	0 # molecule nr 334
-Ion_Type1_224	6.472887714	2.857142857	11.428571429	0 # molecule nr 335
-Ion_Type3_110	5.714285714	2.857142857	14.789998286	0 # molecule nr 336
-Ion_Type1_225	6.472887714	2.857142857	15.294282286	0 # molecule nr 337
-Ion_Type1_226	6.472887714	2.857142857	14.285714286	0 # molecule nr 338
-Ion_Type3_111	5.714285714	2.857142857	17.647141143	0 # molecule nr 339
-Ion_Type1_227	6.472887714	2.857142857	18.151425143	0 # molecule nr 340
-Ion_Type1_228	6.472887714	2.857142857	17.142857143	0 # molecule nr 341
-Ion_Type3_112	5.714285714	5.714285714	0.504284000	0 # molecule nr 342
-Ion_Type1_229	6.472887714	5.714285714	1.008568000	0 # molecule nr 343
-Ion_Type1_230	6.472887714	5.714285714	0.000000000	0 # molecule nr 344
-Ion_Type3_113	5.714285714	5.714285714	6.218569714	0 # molecule nr 345
-Ion_Type1_231	6.472887714	5.714285714	6.722853714	0 # molecule nr 346
-Ion_Type1_232	6.472887714	5.714285714	5.714285714	0 # molecule nr 347
-Ion_Type3_114	5.714285714	5.714285714	9.075712571	0 # molecule nr 348
-Ion_Type1_233	6.472887714	5.714285714	9.579996571	0 # molecule nr 349
-Ion_Type1_234	6.472887714	5.714285714	8.571428571	0 # molecule nr 350
-Ion_Type3_115	5.714285714	5.714285714	11.932855429	0 # molecule nr 351
-Ion_Type1_235	6.472887714	5.714285714	12.437139429	0 # molecule nr 352
-Ion_Type1_236	6.472887714	5.714285714	11.428571429	0 # molecule nr 353
-Ion_Type3_116	5.714285714	5.714285714	14.789998286	0 # molecule nr 354
-Ion_Type1_237	6.472887714	5.714285714	15.294282286	0 # molecule nr 355
-Ion_Type1_238	6.472887714	5.714285714	14.285714286	0 # molecule nr 356
-Ion_Type3_117	5.714285714	5.714285714	17.647141143	0 # molecule nr 357
-Ion_Type1_239	6.472887714	5.714285714	18.151425143	0 # molecule nr 358
-Ion_Type1_240	6.472887714	5.714285714	17.142857143	0 # molecule nr 359
-Ion_Type3_118	5.714285714	8.571428571	0.504284000	0 # molecule nr 360
-Ion_Type1_241	6.472887714	8.571428571	1.008568000	0 # molecule nr 361
-Ion_Type1_242	6.472887714	8.571428571	0.000000000	0 # molecule nr 362
-Ion_Type3_119	5.714285714	8.571428571	3.361426857	0 # molecule nr 363
-Ion_Type1_243	6.472887714	8.571428571	3.865710857	0 # molecule nr 364
-Ion_Type1_244	6.472887714	8.571428571	2.857142857	0 # molecule nr 365
-Ion_Type3_120	5.714285714	8.571428571	6.218569714	0 # molecule nr 366
-Ion_Type1_245	6.472887714	8.571428571	6.722853714	0 # molecule nr 367
-Ion_Type1_246	6.472887714	8.571428571	5.714285714	0 # molecule nr 368
-Ion_Type3_121	5.714285714	8.571428571	9.075712571	0 # molecule nr 369
-Ion_Type1_247	6.472887714	8.571428571	9.579996571	0 # molecule nr 370
-Ion_Type1_248	6.472887714	8.571428571	8.571428571	0 # molecule nr 371
-Ion_Type3_122	5.714285714	8.571428571	11.932855429	0 # molecule nr 372
-Ion_Type1_249	6.472887714	8.571428571	12.437139429	0 # molecule nr 373
-Ion_Type1_250	6.472887714	8.571428571	11.428571429	0 # molecule nr 374
-Ion_Type3_123	5.714285714	8.571428571	14.789998286	0 # molecule nr 375
-Ion_Type1_251	6.472887714	8.571428571	15.294282286	0 # molecule nr 376
-Ion_Type1_252	6.472887714	8.571428571	14.285714286	0 # molecule nr 377
-Ion_Type3_124	5.714285714	8.571428571	17.647141143	0 # molecule nr 378
-Ion_Type1_253	6.472887714	8.571428571	18.151425143	0 # molecule nr 379
-Ion_Type1_254	6.472887714	8.571428571	17.142857143	0 # molecule nr 380
-Ion_Type3_125	5.714285714	11.428571429	0.504284000	0 # molecule nr 381
-Ion_Type1_255	6.472887714	11.428571429	1.008568000	0 # molecule nr 382
-Ion_Type1_256	6.472887714	11.428571429	0.000000000	0 # molecule nr 383
-Ion_Type3_126	5.714285714	11.428571429	3.361426857	0 # molecule nr 384
-Ion_Type1_257	6.472887714	11.428571429	3.865710857	0 # molecule nr 385
-Ion_Type1_258	6.472887714	11.428571429	2.857142857	0 # molecule nr 386
-Ion_Type3_127	5.714285714	11.428571429	6.218569714	0 # molecule nr 387
-Ion_Type1_259	6.472887714	11.428571429	6.722853714	0 # molecule nr 388
-Ion_Type1_260	6.472887714	11.428571429	5.714285714	0 # molecule nr 389
-Ion_Type3_128	5.714285714	11.428571429	9.075712571	0 # molecule nr 390
-Ion_Type1_261	6.472887714	11.428571429	9.579996571	0 # molecule nr 391
-Ion_Type1_262	6.472887714	11.428571429	8.571428571	0 # molecule nr 392
-Ion_Type3_129	5.714285714	11.428571429	11.932855429	0 # molecule nr 393
-Ion_Type1_263	6.472887714	11.428571429	12.437139429	0 # molecule nr 394
-Ion_Type1_264	6.472887714	11.428571429	11.428571429	0 # molecule nr 395
-Ion_Type3_130	5.714285714	11.428571429	14.789998286	0 # molecule nr 396
-Ion_Type1_265	6.472887714	11.428571429	15.294282286	0 # molecule nr 397
-Ion_Type1_266	6.472887714	11.428571429	14.285714286	0 # molecule nr 398
-Ion_Type3_131	5.714285714	11.428571429	17.647141143	0 # molecule nr 399
-Ion_Type1_267	6.472887714	11.428571429	18.151425143	0 # molecule nr 400
-Ion_Type1_268	6.472887714	11.428571429	17.142857143	0 # molecule nr 401
-Ion_Type3_132	5.714285714	14.285714286	0.504284000	0 # molecule nr 402
-Ion_Type1_269	6.472887714	14.285714286	1.008568000	0 # molecule nr 403
-Ion_Type1_270	6.472887714	14.285714286	0.000000000	0 # molecule nr 404
-Ion_Type3_133	5.714285714	14.285714286	3.361426857	0 # molecule nr 405
-Ion_Type1_271	6.472887714	14.285714286	3.865710857	0 # molecule nr 406
-Ion_Type1_272	6.472887714	14.285714286	2.857142857	0 # molecule nr 407
-Ion_Type3_134	5.714285714	14.285714286	6.218569714	0 # molecule nr 408
-Ion_Type1_273	6.472887714	14.285714286	6.722853714	0 # molecule nr 409
-Ion_Type1_274	6.472887714	14.285714286	5.714285714	0 # molecule nr 410
-Ion_Type3_135	5.714285714	14.285714286	9.075712571	0 # molecule nr 411
-Ion_Type1_275	6.472887714	14.285714286	9.579996571	0 # molecule nr 412
-Ion_Type1_276	6.472887714	14.285714286	8.571428571	0 # molecule nr 413
-Ion_Type3_136	5.714285714	14.285714286	11.932855429	0 # molecule nr 414
-Ion_Type1_277	6.472887714	14.285714286	12.437139429	0 # molecule nr 415
-Ion_Type1_278	6.472887714	14.285714286	11.428571429	0 # molecule nr 416
-Ion_Type3_137	5.714285714	14.285714286	14.789998286	0 # molecule nr 417
-Ion_Type1_279	6.472887714	14.285714286	15.294282286	0 # molecule nr 418
-Ion_Type1_280	6.472887714	14.285714286	14.285714286	0 # molecule nr 419
-Ion_Type3_138	5.714285714	14.285714286	17.647141143	0 # molecule nr 420
-Ion_Type1_281	6.472887714	14.285714286	18.151425143	0 # molecule nr 421
-Ion_Type1_282	6.472887714	14.285714286	17.142857143	0 # molecule nr 422
-Ion_Type3_139	5.714285714	17.142857143	0.504284000	0 # molecule nr 423
-Ion_Type1_283	6.472887714	17.142857143	1.008568000	0 # molecule nr 424
-Ion_Type1_284	6.472887714	17.142857143	0.000000000	0 # molecule nr 425
-Ion_Type3_140	5.714285714	17.142857143	3.361426857	0 # molecule nr 426
-Ion_Type1_285	6.472887714	17.142857143	3.865710857	0 # molecule nr 427
-Ion_Type1_286	6.472887714	17.142857143	2.857142857	0 # molecule nr 428
-Ion_Type3_141	5.714285714	17.142857143	6.218569714	0 # molecule nr 429
-Ion_Type1_287	6.472887714	17.142857143	6.722853714	0 # molecule nr 430
-Ion_Type1_288	6.472887714	17.142857143	5.714285714	0 # molecule nr 431
-Ion_Type3_142	5.714285714	17.142857143	9.075712571	0 # molecule nr 432
-Ion_Type1_289	6.472887714	17.142857143	9.579996571	0 # molecule nr 433
-Ion_Type1_290	6.472887714	17.142857143	8.571428571	0 # molecule nr 434
-Ion_Type3_143	5.714285714	17.142857143	11.932855429	0 # molecule nr 435
-Ion_Type1_291	6.472887714	17.142857143	12.437139429	0 # molecule nr 436
-Ion_Type1_292	6.472887714	17.142857143	11.428571429	0 # molecule nr 437
-Ion_Type3_144	5.714285714	17.142857143	14.789998286	0 # molecule nr 438
-Ion_Type1_293	6.472887714	17.142857143	15.294282286	0 # molecule nr 439
-Ion_Type1_294	6.472887714	17.142857143	14.285714286	0 # molecule nr 440
-Ion_Type3_145	5.714285714	17.142857143	17.647141143	0 # molecule nr 441
-Ion_Type1_295	6.472887714	17.142857143	18.151425143	0 # molecule nr 442
-Ion_Type1_296	6.472887714	17.142857143	17.142857143	0 # molecule nr 443
-Ion_Type3_146	8.571428571	0.000000000	0.504284000	0 # molecule nr 444
-Ion_Type1_297	9.330030571	0.000000000	1.008568000	0 # molecule nr 445
-Ion_Type1_298	9.330030571	0.000000000	0.000000000	0 # molecule nr 446
-Ion_Type3_147	8.571428571	0.000000000	3.361426857	0 # molecule nr 447
-Ion_Type1_299	9.330030571	0.000000000	3.865710857	0 # molecule nr 448
-Ion_Type1_300	9.330030571	0.000000000	2.857142857	0 # molecule nr 449
-Ion_Type3_148	8.571428571	0.000000000	6.218569714	0 # molecule nr 450
-Ion_Type1_301	9.330030571	0.000000000	6.722853714	0 # molecule nr 451
-Ion_Type1_302	9.330030571	0.000000000	5.714285714	0 # molecule nr 452
-Ion_Type3_149	8.571428571	0.000000000	9.075712571	0 # molecule nr 453
-Ion_Type1_303	9.330030571	0.000000000	9.579996571	0 # molecule nr 454
-Ion_Type1_304	9.330030571	0.000000000	8.571428571	0 # molecule nr 455
-Ion_Type3_150	8.571428571	0.000000000	11.932855429	0 # molecule nr 456
-Ion_Type1_305	9.330030571	0.000000000	12.437139429	0 # molecule nr 457
-Ion_Type1_306	9.330030571	0.000000000	11.428571429	0 # molecule nr 458
-Ion_Type3_151	8.571428571	0.000000000	14.789998286	0 # molecule nr 459
-Ion_Type1_307	9.330030571	0.000000000	15.294282286	0 # molecule nr 460
-Ion_Type1_308	9.330030571	0.000000000	14.285714286	0 # molecule nr 461
-Ion_Type3_152	8.571428571	0.000000000	17.647141143	0 # molecule nr 462
-Ion_Type1_309	9.330030571	0.000000000	18.151425143	0 # molecule nr 463
-Ion_Type1_310	9.330030571	0.000000000	17.142857143	0 # molecule nr 464
-Ion_Type3_153	8.571428571	2.857142857	0.504284000	0 # molecule nr 465
-Ion_Type1_311	9.330030571	2.857142857	0.000000000	0 # molecule nr 466
-Ion_Type1_312	9.330030571	2.857142857	6.722853714	0 # molecule nr 467
-Ion_Type3_154	8.571428571	2.857142857	9.075712571	0 # molecule nr 468
-Ion_Type1_313	9.330030571	2.857142857	9.579996571	0 # molecule nr 469
-Ion_Type1_314	9.330030571	2.857142857	8.571428571	0 # molecule nr 470
-Ion_Type3_155	8.571428571	2.857142857	11.932855429	0 # molecule nr 471
-Ion_Type1_315	9.330030571	2.857142857	12.437139429	0 # molecule nr 472
-Ion_Type1_316	9.330030571	2.857142857	11.428571429	0 # molecule nr 473
-Ion_Type3_156	8.571428571	2.857142857	14.789998286	0 # molecule nr 474
-Ion_Type1_317	9.330030571	2.857142857	15.294282286	0 # molecule nr 475
-Ion_Type1_318	9.330030571	2.857142857	14.285714286	0 # molecule nr 476
-Ion_Type3_157	8.571428571	2.857142857	17.647141143	0 # molecule nr 477
-Ion_Type1_319	9.330030571	2.857142857	18.151425143	0 # molecule nr 478
-Ion_Type1_320	9.330030571	2.857142857	17.142857143	0 # molecule nr 479
-Ion_Type3_158	8.571428571	5.714285714	0.504284000	0 # molecule nr 480
-Ion_Type1_321	9.330030571	5.714285714	0.000000000	0 # molecule nr 481
-Ion_Type1_322	9.330030571	5.714285714	6.722853714	0 # molecule nr 482
-Ion_Type3_159	8.571428571	5.714285714	9.075712571	0 # molecule nr 483
-Ion_Type1_323	9.330030571	5.714285714	9.579996571	0 # molecule nr 484
-Ion_Type1_324	9.330030571	5.714285714	8.571428571	0 # molecule nr 485
-Ion_Type3_160	8.571428571	5.714285714	11.932855429	0 # molecule nr 486
-Ion_Type1_325	9.330030571	5.714285714	12.437139429	0 # molecule nr 487
-Ion_Type1_326	9.330030571	5.714285714	11.428571429	0 # molecule nr 488
-Ion_Type3_161	8.571428571	5.714285714	14.789998286	0 # molecule nr 489
-Ion_Type1_327	9.330030571	5.714285714	15.294282286	0 # molecule nr 490
-Ion_Type1_328	9.330030571	5.714285714	14.285714286	0 # molecule nr 491
-Ion_Type3_162	8.571428571	5.714285714	17.647141143	0 # molecule nr 492
-Ion_Type1_329	9.330030571	5.714285714	18.151425143	0 # molecule nr 493
-Ion_Type1_330	9.330030571	5.714285714	17.142857143	0 # molecule nr 494
-Ion_Type3_163	8.571428571	8.571428571	0.504284000	0 # molecule nr 495
-Ion_Type1_331	9.330030571	8.571428571	1.008568000	0 # molecule nr 496
-Ion_Type1_332	9.330030571	8.571428571	0.000000000	0 # molecule nr 497
-Ion_Type3_164	8.571428571	8.571428571	3.361426857	0 # molecule nr 498
-Ion_Type1_333	9.330030571	8.571428571	3.865710857	0 # molecule nr 499
-Ion_Type1_334	9.330030571	8.571428571	2.857142857	0 # molecule nr 500
-Ion_Type3_165	8.571428571	8.571428571	6.218569714	0 # molecule nr 501
-Ion_Type1_335	9.330030571	8.571428571	6.722853714	0 # molecule nr 502
-Ion_Type1_336	9.330030571	8.571428571	5.714285714	0 # molecule nr 503
-Ion_Type3_166	8.571428571	8.571428571	9.075712571	0 # molecule nr 504
-Ion_Type1_337	9.330030571	8.571428571	9.579996571	0 # molecule nr 505
-Ion_Type1_338	9.330030571	8.571428571	8.571428571	0 # molecule nr 506
-Ion_Type3_167	8.571428571	8.571428571	11.932855429	0 # molecule nr 507
-Ion_Type1_339	9.330030571	8.571428571	12.437139429	0 # molecule nr 508
-Ion_Type1_340	9.330030571	8.571428571	11.428571429	0 # molecule nr 509
-Ion_Type3_168	8.571428571	8.571428571	14.789998286	0 # molecule nr 510
-Ion_Type1_341	9.330030571	8.571428571	15.294282286	0 # molecule nr 511
-Ion_Type1_342	9.330030571	8.571428571	14.285714286	0 # molecule nr 512
-Ion_Type3_169	8.571428571	8.571428571	17.647141143	0 # molecule nr 513
-Ion_Type1_343	9.330030571	8.571428571	18.151425143	0 # molecule nr 514
-Ion_Type1_344	9.330030571	8.571428571	17.142857143	0 # molecule nr 515
-Ion_Type3_170	8.571428571	11.428571429	0.504284000	0 # molecule nr 516
-Ion_Type1_345	9.330030571	11.428571429	1.008568000	0 # molecule nr 517
-Ion_Type1_346	9.330030571	11.428571429	0.000000000	0 # molecule nr 518
-Ion_Type3_171	8.571428571	11.428571429	3.361426857	0 # molecule nr 519
-Ion_Type1_347	9.330030571	11.428571429	3.865710857	0 # molecule nr 520
-Ion_Type1_348	9.330030571	11.428571429	2.857142857	0 # molecule nr 521
-Ion_Type3_172	8.571428571	11.428571429	6.218569714	0 # molecule nr 522
-Ion_Type1_349	9.330030571	11.428571429	6.722853714	0 # molecule nr 523
-Ion_Type1_350	9.330030571	11.428571429	5.714285714	0 # molecule nr 524
-Ion_Type3_173	8.571428571	11.428571429	9.075712571	0 # molecule nr 525
-Ion_Type1_351	9.330030571	11.428571429	9.579996571	0 # molecule nr 526
-Ion_Type1_352	9.330030571	11.428571429	8.571428571	0 # molecule nr 527
-Ion_Type3_174	8.571428571	11.428571429	11.932855429	0 # molecule nr 528
-Ion_Type1_353	9.330030571	11.428571429	12.437139429	0 # molecule nr 529
-Ion_Type1_354	9.330030571	11.428571429	11.428571429	0 # molecule nr 530
-Ion_Type3_175	8.571428571	11.428571429	14.789998286	0 # molecule nr 531
-Ion_Type1_355	9.330030571	11.428571429	15.294282286	0 # molecule nr 532
-Ion_Type1_356	9.330030571	11.428571429	14.285714286	0 # molecule nr 533
-Ion_Type3_176	8.571428571	11.428571429	17.647141143	0 # molecule nr 534
-Ion_Type1_357	9.330030571	11.428571429	18.151425143	0 # molecule nr 535
-Ion_Type1_358	9.330030571	11.428571429	17.142857143	0 # molecule nr 536
-Ion_Type3_177	8.571428571	14.285714286	0.504284000	0 # molecule nr 537
-Ion_Type1_359	9.330030571	14.285714286	1.008568000	0 # molecule nr 538
-Ion_Type1_360	9.330030571	14.285714286	0.000000000	0 # molecule nr 539
-Ion_Type3_178	8.571428571	14.285714286	3.361426857	0 # molecule nr 540
-Ion_Type1_361	9.330030571	14.285714286	3.865710857	0 # molecule nr 541
-Ion_Type1_362	9.330030571	14.285714286	2.857142857	0 # molecule nr 542
-Ion_Type3_179	8.571428571	14.285714286	6.218569714	0 # molecule nr 543
-Ion_Type1_363	9.330030571	14.285714286	6.722853714	0 # molecule nr 544
-Ion_Type1_364	9.330030571	14.285714286	5.714285714	0 # molecule nr 545
-Ion_Type3_180	8.571428571	14.285714286	9.075712571	0 # molecule nr 546
-Ion_Type1_365	9.330030571	14.285714286	9.579996571	0 # molecule nr 547
-Ion_Type1_366	9.330030571	14.285714286	8.571428571	0 # molecule nr 548
-Ion_Type3_181	8.571428571	14.285714286	11.932855429	0 # molecule nr 549
-Ion_Type1_367	9.330030571	14.285714286	12.437139429	0 # molecule nr 550
-Ion_Type1_368	9.330030571	14.285714286	11.428571429	0 # molecule nr 551
-Ion_Type3_182	8.571428571	14.285714286	14.789998286	0 # molecule nr 552
-Ion_Type1_369	9.330030571	14.285714286	15.294282286	0 # molecule nr 553
-Ion_Type1_370	9.330030571	14.285714286	14.285714286	0 # molecule nr 554
-Ion_Type3_183	8.571428571	14.285714286	17.647141143	0 # molecule nr 555
-Ion_Type1_371	9.330030571	14.285714286	18.151425143	0 # molecule nr 556
-Ion_Type1_372	9.330030571	14.285714286	17.142857143	0 # molecule nr 557
-Ion_Type3_184	8.571428571	17.142857143	0.504284000	0 # molecule nr 558
-Ion_Type1_373	9.330030571	17.142857143	1.008568000	0 # molecule nr 559
-Ion_Type1_374	9.330030571	17.142857143	0.000000000	0 # molecule nr 560
-Ion_Type3_185	8.571428571	17.142857143	3.361426857	0 # molecule nr 561
-Ion_Type1_375	9.330030571	17.142857143	3.865710857	0 # molecule nr 562
-Ion_Type1_376	9.330030571	17.142857143	2.857142857	0 # molecule nr 563
-Ion_Type3_186	8.571428571	17.142857143	6.218569714	0 # molecule nr 564
-Ion_Type1_377	9.330030571	17.142857143	6.722853714	0 # molecule nr 565
-Ion_Type1_378	9.330030571	17.142857143	5.714285714	0 # molecule nr 566
-Ion_Type3_187	8.571428571	17.142857143	9.075712571	0 # molecule nr 567
-Ion_Type1_379	9.330030571	17.142857143	9.579996571	0 # molecule nr 568
-Ion_Type1_380	9.330030571	17.142857143	8.571428571	0 # molecule nr 569
-Ion_Type3_188	8.571428571	17.142857143	11.932855429	0 # molecule nr 570
-Ion_Type1_381	9.330030571	17.142857143	12.437139429	0 # molecule nr 571
-Ion_Type1_382	9.330030571	17.142857143	11.428571429	0 # molecule nr 572
-Ion_Type3_189	8.571428571	17.142857143	14.789998286	0 # molecule nr 573
-Ion_Type1_383	9.330030571	17.142857143	15.294282286	0 # molecule nr 574
-Ion_Type1_384	9.330030571	17.142857143	14.285714286	0 # molecule nr 575
-Ion_Type3_190	8.571428571	17.142857143	17.647141143	0 # molecule nr 576
-Ion_Type1_385	9.330030571	17.142857143	18.151425143	0 # molecule nr 577
-Ion_Type1_386	9.330030571	17.142857143	17.142857143	0 # molecule nr 578
-Ion_Type3_191	11.428571429	0.000000000	0.504284000	0 # molecule nr 579
-Ion_Type1_387	12.187173429	0.000000000	1.008568000	0 # molecule nr 580
-Ion_Type1_388	12.187173429	0.000000000	0.000000000	0 # molecule nr 581
-Ion_Type3_192	11.428571429	0.000000000	3.361426857	0 # molecule nr 582
-Ion_Type1_389	12.187173429	0.000000000	3.865710857	0 # molecule nr 583
-Ion_Type1_390	12.187173429	0.000000000	2.857142857	0 # molecule nr 584
-Ion_Type3_193	11.428571429	0.000000000	6.218569714	0 # molecule nr 585
-Ion_Type1_391	12.187173429	0.000000000	6.722853714	0 # molecule nr 586
-Ion_Type1_392	12.187173429	0.000000000	5.714285714	0 # molecule nr 587
-Ion_Type3_194	11.428571429	0.000000000	9.075712571	0 # molecule nr 588
-Ion_Type1_393	12.187173429	0.000000000	9.579996571	0 # molecule nr 589
-Ion_Type1_394	12.187173429	0.000000000	8.571428571	0 # molecule nr 590
-Ion_Type3_195	11.428571429	0.000000000	11.932855429	0 # molecule nr 591
-Ion_Type1_395	12.187173429	0.000000000	12.437139429	0 # molecule nr 592
-Ion_Type1_396	12.187173429	0.000000000	11.428571429	0 # molecule nr 593
-Ion_Type3_196	11.428571429	0.000000000	14.789998286	0 # molecule nr 594
-Ion_Type1_397	12.187173429	0.000000000	15.294282286	0 # molecule nr 595
-Ion_Type1_398	12.187173429	0.000000000	14.285714286	0 # molecule nr 596
-Ion_Type3_197	11.428571429	0.000000000	17.647141143	0 # molecule nr 597
-Ion_Type1_399	12.187173429	0.000000000	18.151425143	0 # molecule nr 598
-Ion_Type1_400	12.187173429	0.000000000	17.142857143	0 # molecule nr 599
-Ion_Type3_198	11.428571429	2.857142857	0.504284000	0 # molecule nr 600
-Ion_Type1_401	12.187173429	2.857142857	1.008568000	0 # molecule nr 601
-Ion_Type1_402	12.187173429	2.857142857	0.000000000	0 # molecule nr 602
-Ion_Type3_199	11.428571429	2.857142857	6.218569714	0 # molecule nr 603
-Ion_Type1_403	12.187173429	2.857142857	6.722853714	0 # molecule nr 604
-Ion_Type1_404	12.187173429	2.857142857	5.714285714	0 # molecule nr 605
-Ion_Type3_200	11.428571429	2.857142857	9.075712571	0 # molecule nr 606
-Ion_Type1_405	12.187173429	2.857142857	9.579996571	0 # molecule nr 607
-Ion_Type1_406	12.187173429	2.857142857	8.571428571	0 # molecule nr 608
-Ion_Type3_201	11.428571429	2.857142857	11.932855429	0 # molecule nr 609
-Ion_Type1_407	12.187173429	2.857142857	12.437139429	0 # molecule nr 610
-Ion_Type1_408	12.187173429	2.857142857	11.428571429	0 # molecule nr 611
-Ion_Type3_202	11.428571429	2.857142857	14.789998286	0 # molecule nr 612
-Ion_Type1_409	12.187173429	2.857142857	15.294282286	0 # molecule nr 613
-Ion_Type1_410	12.187173429	2.857142857	14.285714286	0 # molecule nr 614
-Ion_Type3_203	11.428571429	2.857142857	17.647141143	0 # molecule nr 615
-Ion_Type1_411	12.187173429	2.857142857	18.151425143	0 # molecule nr 616
-Ion_Type1_412	12.187173429	2.857142857	17.142857143	0 # molecule nr 617
-Ion_Type3_204	11.428571429	5.714285714	0.504284000	0 # molecule nr 618
-Ion_Type1_413	12.187173429	5.714285714	1.008568000	0 # molecule nr 619
-Ion_Type1_414	12.187173429	5.714285714	0.000000000	0 # molecule nr 620
-Ion_Type1_415	12.187173429	5.714285714	3.865710857	0 # molecule nr 621
-Ion_Type1_416	12.187173429	5.714285714	2.857142857	0 # molecule nr 622
-Ion_Type3_205	11.428571429	5.714285714	6.218569714	0 # molecule nr 623
-Ion_Type1_417	12.187173429	5.714285714	6.722853714	0 # molecule nr 624
-Ion_Type1_418	12.187173429	5.714285714	5.714285714	0 # molecule nr 625
-Ion_Type3_206	11.428571429	5.714285714	9.075712571	0 # molecule nr 626
-Ion_Type1_419	12.187173429	5.714285714	9.579996571	0 # molecule nr 627
-Ion_Type1_420	12.187173429	5.714285714	8.571428571	0 # molecule nr 628
-Ion_Type3_207	11.428571429	5.714285714	11.932855429	0 # molecule nr 629
-Ion_Type1_421	12.187173429	5.714285714	12.437139429	0 # molecule nr 630
-Ion_Type1_422	12.187173429	5.714285714	11.428571429	0 # molecule nr 631
-Ion_Type3_208	11.428571429	5.714285714	14.789998286	0 # molecule nr 632
-Ion_Type1_423	12.187173429	5.714285714	15.294282286	0 # molecule nr 633
-Ion_Type1_424	12.187173429	5.714285714	14.285714286	0 # molecule nr 634
-Ion_Type3_209	11.428571429	5.714285714	17.647141143	0 # molecule nr 635
-Ion_Type1_425	12.187173429	5.714285714	18.151425143	0 # molecule nr 636
-Ion_Type1_426	12.187173429	5.714285714	17.142857143	0 # molecule nr 637
-Ion_Type3_210	11.428571429	8.571428571	0.504284000	0 # molecule nr 638
-Ion_Type1_427	12.187173429	8.571428571	1.008568000	0 # molecule nr 639
-Ion_Type1_428	12.187173429	8.571428571	0.000000000	0 # molecule nr 640
-Ion_Type3_211	11.428571429	8.571428571	3.361426857	0 # molecule nr 641
-Ion_Type1_429	12.187173429	8.571428571	3.865710857	0 # molecule nr 642
-Ion_Type1_430	12.187173429	8.571428571	2.857142857	0 # molecule nr 643
-Ion_Type3_212	11.428571429	8.571428571	6.218569714	0 # molecule nr 644
-Ion_Type1_431	12.187173429	8.571428571	6.722853714	0 # molecule nr 645
-Ion_Type1_432	12.187173429	8.571428571	5.714285714	0 # molecule nr 646
-Ion_Type3_213	11.428571429	8.571428571	9.075712571	0 # molecule nr 647
-Ion_Type1_433	12.187173429	8.571428571	9.579996571	0 # molecule nr 648
-Ion_Type1_434	12.187173429	8.571428571	8.571428571	0 # molecule nr 649
-Ion_Type3_214	11.428571429	8.571428571	11.932855429	0 # molecule nr 650
-Ion_Type1_435	12.187173429	8.571428571	12.437139429	0 # molecule nr 651
-Ion_Type1_436	12.187173429	8.571428571	11.428571429	0 # molecule nr 652
-Ion_Type3_215	11.428571429	8.571428571	14.789998286	0 # molecule nr 653
-Ion_Type1_437	12.187173429	8.571428571	15.294282286	0 # molecule nr 654
-Ion_Type1_438	12.187173429	8.571428571	14.285714286	0 # molecule nr 655
-Ion_Type3_216	11.428571429	8.571428571	17.647141143	0 # molecule nr 656
-Ion_Type1_439	12.187173429	8.571428571	18.151425143	0 # molecule nr 657
-Ion_Type1_440	12.187173429	8.571428571	17.142857143	0 # molecule nr 658
-Ion_Type3_217	11.428571429	11.428571429	0.504284000	0 # molecule nr 659
-Ion_Type1_441	12.187173429	11.428571429	1.008568000	0 # molecule nr 660
-Ion_Type1_442	12.187173429	11.428571429	0.000000000	0 # molecule nr 661
-Ion_Type3_218	11.428571429	11.428571429	3.361426857	0 # molecule nr 662
-Ion_Type1_443	12.187173429	11.428571429	3.865710857	0 # molecule nr 663
-Ion_Type1_444	12.187173429	11.428571429	2.857142857	0 # molecule nr 664
-Ion_Type3_219	11.428571429	11.428571429	6.218569714	0 # molecule nr 665
-Ion_Type1_445	12.187173429	11.428571429	6.722853714	0 # molecule nr 666
-Ion_Type1_446	12.187173429	11.428571429	5.714285714	0 # molecule nr 667
-Ion_Type3_220	11.428571429	11.428571429	9.075712571	0 # molecule nr 668
-Ion_Type1_447	12.187173429	11.428571429	9.579996571	0 # molecule nr 669
-Ion_Type1_448	12.187173429	11.428571429	8.571428571	0 # molecule nr 670
-Ion_Type3_221	11.428571429	11.428571429	11.932855429	0 # molecule nr 671
-Ion_Type1_449	12.187173429	11.428571429	12.437139429	0 # molecule nr 672
-Ion_Type1_450	12.187173429	11.428571429	11.428571429	0 # molecule nr 673
-Ion_Type3_222	11.428571429	11.428571429	14.789998286	0 # molecule nr 674
-Ion_Type1_451	12.187173429	11.428571429	15.294282286	0 # molecule nr 675
-Ion_Type1_452	12.187173429	11.428571429	14.285714286	0 # molecule nr 676
-Ion_Type3_223	11.428571429	11.428571429	17.647141143	0 # molecule nr 677
-Ion_Type1_453	12.187173429	11.428571429	18.151425143	0 # molecule nr 678
-Ion_Type1_454	12.187173429	11.428571429	17.142857143	0 # molecule nr 679
-Ion_Type3_224	11.428571429	14.285714286	0.504284000	0 # molecule nr 680
-Ion_Type1_455	12.187173429	14.285714286	1.008568000	0 # molecule nr 681
-Ion_Type1_456	12.187173429	14.285714286	0.000000000	0 # molecule nr 682
-Ion_Type3_225	11.428571429	14.285714286	3.361426857	0 # molecule nr 683
-Ion_Type1_457	12.187173429	14.285714286	3.865710857	0 # molecule nr 684
-Ion_Type1_458	12.187173429	14.285714286	2.857142857	0 # molecule nr 685
-Ion_Type3_226	11.428571429	14.285714286	6.218569714	0 # molecule nr 686
-Ion_Type1_459	12.187173429	14.285714286	6.722853714	0 # molecule nr 687
-Ion_Type1_460	12.187173429	14.285714286	5.714285714	0 # molecule nr 688
-Ion_Type3_227	11.428571429	14.285714286	9.075712571	0 # molecule nr 689
-Ion_Type1_461	12.187173429	14.285714286	9.579996571	0 # molecule nr 690
-Ion_Type1_462	12.187173429	14.285714286	8.571428571	0 # molecule nr 691
-Ion_Type3_228	11.428571429	14.285714286	11.932855429	0 # molecule nr 692
-Ion_Type1_463	12.187173429	14.285714286	12.437139429	0 # molecule nr 693
-Ion_Type1_464	12.187173429	14.285714286	11.428571429	0 # molecule nr 694
-Ion_Type3_229	11.428571429	14.285714286	14.789998286	0 # molecule nr 695
-Ion_Type1_465	12.187173429	14.285714286	15.294282286	0 # molecule nr 696
-Ion_Type1_466	12.187173429	14.285714286	14.285714286	0 # molecule nr 697
-Ion_Type3_230	11.428571429	14.285714286	17.647141143	0 # molecule nr 698
-Ion_Type1_467	12.187173429	14.285714286	18.151425143	0 # molecule nr 699
-Ion_Type1_468	12.187173429	14.285714286	17.142857143	0 # molecule nr 700
-Ion_Type3_231	11.428571429	17.142857143	0.504284000	0 # molecule nr 701
-Ion_Type1_469	12.187173429	17.142857143	1.008568000	0 # molecule nr 702
-Ion_Type1_470	12.187173429	17.142857143	0.000000000	0 # molecule nr 703
-Ion_Type3_232	11.428571429	17.142857143	3.361426857	0 # molecule nr 704
-Ion_Type1_471	12.187173429	17.142857143	3.865710857	0 # molecule nr 705
-Ion_Type1_472	12.187173429	17.142857143	2.857142857	0 # molecule nr 706
-Ion_Type3_233	11.428571429	17.142857143	6.218569714	0 # molecule nr 707
-Ion_Type1_473	12.187173429	17.142857143	6.722853714	0 # molecule nr 708
-Ion_Type1_474	12.187173429	17.142857143	5.714285714	0 # molecule nr 709
-Ion_Type3_234	11.428571429	17.142857143	9.075712571	0 # molecule nr 710
-Ion_Type1_475	12.187173429	17.142857143	9.579996571	0 # molecule nr 711
-Ion_Type1_476	12.187173429	17.142857143	8.571428571	0 # molecule nr 712
-Ion_Type3_235	11.428571429	17.142857143	11.932855429	0 # molecule nr 713
-Ion_Type1_477	12.187173429	17.142857143	12.437139429	0 # molecule nr 714
-Ion_Type1_478	12.187173429	17.142857143	11.428571429	0 # molecule nr 715
-Ion_Type3_236	11.428571429	17.142857143	14.789998286	0 # molecule nr 716
-Ion_Type1_479	12.187173429	17.142857143	15.294282286	0 # molecule nr 717
-Ion_Type1_480	12.187173429	17.142857143	14.285714286	0 # molecule nr 718
-Ion_Type3_237	11.428571429	17.142857143	17.647141143	0 # molecule nr 719
-Ion_Type1_481	12.187173429	17.142857143	18.151425143	0 # molecule nr 720
-Ion_Type1_482	12.187173429	17.142857143	17.142857143	0 # molecule nr 721
-Ion_Type3_238	14.285714286	0.000000000	0.504284000	0 # molecule nr 722
-Ion_Type1_483	15.044316286	0.000000000	1.008568000	0 # molecule nr 723
-Ion_Type1_484	15.044316286	0.000000000	0.000000000	0 # molecule nr 724
-Ion_Type3_239	14.285714286	0.000000000	3.361426857	0 # molecule nr 725
-Ion_Type1_485	15.044316286	0.000000000	3.865710857	0 # molecule nr 726
-Ion_Type1_486	15.044316286	0.000000000	2.857142857	0 # molecule nr 727
-Ion_Type3_240	14.285714286	0.000000000	6.218569714	0 # molecule nr 728
-Ion_Type1_487	15.044316286	0.000000000	6.722853714	0 # molecule nr 729
-Ion_Type1_488	15.044316286	0.000000000	5.714285714	0 # molecule nr 730
-Ion_Type3_241	14.285714286	0.000000000	9.075712571	0 # molecule nr 731
-Ion_Type1_489	15.044316286	0.000000000	9.579996571	0 # molecule nr 732
-Ion_Type1_490	15.044316286	0.000000000	8.571428571	0 # molecule nr 733
-Ion_Type3_242	14.285714286	0.000000000	11.932855429	0 # molecule nr 734
-Ion_Type1_491	15.044316286	0.000000000	12.437139429	0 # molecule nr 735
-Ion_Type1_492	15.044316286	0.000000000	11.428571429	0 # molecule nr 736
-Ion_Type3_243	14.285714286	0.000000000	14.789998286	0 # molecule nr 737
-Ion_Type1_493	15.044316286	0.000000000	15.294282286	0 # molecule nr 738
-Ion_Type1_494	15.044316286	0.000000000	14.285714286	0 # molecule nr 739
-Ion_Type3_244	14.285714286	0.000000000	17.647141143	0 # molecule nr 740
-Ion_Type1_495	15.044316286	0.000000000	18.151425143	0 # molecule nr 741
-Ion_Type1_496	15.044316286	0.000000000	17.142857143	0 # molecule nr 742
-Ion_Type3_245	14.285714286	2.857142857	0.504284000	0 # molecule nr 743
-Ion_Type1_497	15.044316286	2.857142857	1.008568000	0 # molecule nr 744
-Ion_Type1_498	15.044316286	2.857142857	0.000000000	0 # molecule nr 745
-Ion_Type3_246	14.285714286	2.857142857	3.361426857	0 # molecule nr 746
-Ion_Type1_499	15.044316286	2.857142857	3.865710857	0 # molecule nr 747
-Ion_Type1_500	15.044316286	2.857142857	2.857142857	0 # molecule nr 748
-Ion_Type3_247	14.285714286	2.857142857	6.218569714	0 # molecule nr 749
-Ion_Type1_501	15.044316286	2.857142857	6.722853714	0 # molecule nr 750
-Ion_Type1_502	15.044316286	2.857142857	5.714285714	0 # molecule nr 751
-Ion_Type3_248	14.285714286	2.857142857	9.075712571	0 # molecule nr 752
-Ion_Type1_503	15.044316286	2.857142857	9.579996571	0 # molecule nr 753
-Ion_Type1_504	15.044316286	2.857142857	8.571428571	0 # molecule nr 754
-Ion_Type3_249	14.285714286	2.857142857	11.932855429	0 # molecule nr 755
-Ion_Type1_505	15.044316286	2.857142857	12.437139429	0 # molecule nr 756
-Ion_Type1_506	15.044316286	2.857142857	11.428571429	0 # molecule nr 757
-Ion_Type3_250	14.285714286	2.857142857	14.789998286	0 # molecule nr 758
-Ion_Type1_507	15.044316286	2.857142857	15.294282286	0 # molecule nr 759
-Ion_Type1_508	15.044316286	2.857142857	14.285714286	0 # molecule nr 760
-Ion_Type3_251	14.285714286	2.857142857	17.647141143	0 # molecule nr 761
-Ion_Type1_509	15.044316286	2.857142857	18.151425143	0 # molecule nr 762
-Ion_Type1_510	15.044316286	2.857142857	17.142857143	0 # molecule nr 763
-Ion_Type3_252	14.285714286	5.714285714	0.504284000	0 # molecule nr 764
-Ion_Type1_511	15.044316286	5.714285714	1.008568000	0 # molecule nr 765
-Ion_Type1_512	15.044316286	5.714285714	0.000000000	0 # molecule nr 766
-Ion_Type3_253	14.285714286	5.714285714	3.361426857	0 # molecule nr 767
-Ion_Type1_513	15.044316286	5.714285714	3.865710857	0 # molecule nr 768
-Ion_Type1_514	15.044316286	5.714285714	2.857142857	0 # molecule nr 769
-Ion_Type3_254	14.285714286	5.714285714	6.218569714	0 # molecule nr 770
-Ion_Type1_515	15.044316286	5.714285714	6.722853714	0 # molecule nr 771
-Ion_Type1_516	15.044316286	5.714285714	5.714285714	0 # molecule nr 772
-Ion_Type3_255	14.285714286	5.714285714	9.075712571	0 # molecule nr 773
-Ion_Type1_517	15.044316286	5.714285714	9.579996571	0 # molecule nr 774
-Ion_Type1_518	15.044316286	5.714285714	8.571428571	0 # molecule nr 775
-Ion_Type3_256	14.285714286	5.714285714	11.932855429	0 # molecule nr 776
-Ion_Type1_519	15.044316286	5.714285714	12.437139429	0 # molecule nr 777
-Ion_Type1_520	15.044316286	5.714285714	11.428571429	0 # molecule nr 778
-Ion_Type3_257	14.285714286	5.714285714	14.789998286	0 # molecule nr 779
-Ion_Type1_521	15.044316286	5.714285714	15.294282286	0 # molecule nr 780
-Ion_Type1_522	15.044316286	5.714285714	14.285714286	0 # molecule nr 781
-Ion_Type3_258	14.285714286	5.714285714	17.647141143	0 # molecule nr 782
-Ion_Type1_523	15.044316286	5.714285714	18.151425143	0 # molecule nr 783
-Ion_Type1_524	15.044316286	5.714285714	17.142857143	0 # molecule nr 784
-Ion_Type3_259	14.285714286	8.571428571	0.504284000	0 # molecule nr 785
-Ion_Type1_525	15.044316286	8.571428571	1.008568000	0 # molecule nr 786
-Ion_Type1_526	15.044316286	8.571428571	0.000000000	0 # molecule nr 787
-Ion_Type3_260	14.285714286	8.571428571	3.361426857	0 # molecule nr 788
-Ion_Type1_527	15.044316286	8.571428571	3.865710857	0 # molecule nr 789
-Ion_Type1_528	15.044316286	8.571428571	2.857142857	0 # molecule nr 790
-Ion_Type3_261	14.285714286	8.571428571	6.218569714	0 # molecule nr 791
-Ion_Type1_529	15.044316286	8.571428571	6.722853714	0 # molecule nr 792
-Ion_Type1_530	15.044316286	8.571428571	5.714285714	0 # molecule nr 793
-Ion_Type3_262	14.285714286	8.571428571	9.075712571	0 # molecule nr 794
-Ion_Type1_531	15.044316286	8.571428571	9.579996571	0 # molecule nr 795
-Ion_Type1_532	15.044316286	8.571428571	8.571428571	0 # molecule nr 796
-Ion_Type3_263	14.285714286	8.571428571	11.932855429	0 # molecule nr 797
-Ion_Type1_533	15.044316286	8.571428571	12.437139429	0 # molecule nr 798
-Ion_Type1_534	15.044316286	8.571428571	11.428571429	0 # molecule nr 799
-Ion_Type3_264	14.285714286	8.571428571	14.789998286	0 # molecule nr 800
-Ion_Type1_535	15.044316286	8.571428571	15.294282286	0 # molecule nr 801
-Ion_Type1_536	15.044316286	8.571428571	14.285714286	0 # molecule nr 802
-Ion_Type3_265	14.285714286	8.571428571	17.647141143	0 # molecule nr 803
-Ion_Type1_537	15.044316286	8.571428571	18.151425143	0 # molecule nr 804
-Ion_Type1_538	15.044316286	8.571428571	17.142857143	0 # molecule nr 805
-Ion_Type3_266	14.285714286	11.428571429	0.504284000	0 # molecule nr 806
-Ion_Type1_539	15.044316286	11.428571429	1.008568000	0 # molecule nr 807
-Ion_Type1_540	15.044316286	11.428571429	0.000000000	0 # molecule nr 808
-Ion_Type3_267	14.285714286	11.428571429	3.361426857	0 # molecule nr 809
-Ion_Type1_541	15.044316286	11.428571429	3.865710857	0 # molecule nr 810
-Ion_Type1_542	15.044316286	11.428571429	2.857142857	0 # molecule nr 811
-Ion_Type3_268	14.285714286	11.428571429	6.218569714	0 # molecule nr 812
-Ion_Type1_543	15.044316286	11.428571429	6.722853714	0 # molecule nr 813
-Ion_Type1_544	15.044316286	11.428571429	5.714285714	0 # molecule nr 814
-Ion_Type3_269	14.285714286	11.428571429	9.075712571	0 # molecule nr 815
-Ion_Type1_545	15.044316286	11.428571429	9.579996571	0 # molecule nr 816
-Ion_Type1_546	15.044316286	11.428571429	8.571428571	0 # molecule nr 817
-Ion_Type3_270	14.285714286	11.428571429	11.932855429	0 # molecule nr 818
-Ion_Type1_547	15.044316286	11.428571429	12.437139429	0 # molecule nr 819
-Ion_Type1_548	15.044316286	11.428571429	11.428571429	0 # molecule nr 820
-Ion_Type3_271	14.285714286	11.428571429	14.789998286	0 # molecule nr 821
-Ion_Type1_549	15.044316286	11.428571429	15.294282286	0 # molecule nr 822
-Ion_Type1_550	15.044316286	11.428571429	14.285714286	0 # molecule nr 823
-Ion_Type3_272	14.285714286	11.428571429	17.647141143	0 # molecule nr 824
-Ion_Type1_551	15.044316286	11.428571429	18.151425143	0 # molecule nr 825
-Ion_Type1_552	15.044316286	11.428571429	17.142857143	0 # molecule nr 826
-Ion_Type3_273	14.285714286	14.285714286	0.504284000	0 # molecule nr 827
-Ion_Type1_553	15.044316286	14.285714286	1.008568000	0 # molecule nr 828
-Ion_Type1_554	15.044316286	14.285714286	0.000000000	0 # molecule nr 829
-Ion_Type3_274	14.285714286	14.285714286	3.361426857	0 # molecule nr 830
-Ion_Type1_555	15.044316286	14.285714286	3.865710857	0 # molecule nr 831
-Ion_Type1_556	15.044316286	14.285714286	2.857142857	0 # molecule nr 832
-Ion_Type3_275	14.285714286	14.285714286	6.218569714	0 # molecule nr 833
-Ion_Type1_557	15.044316286	14.285714286	6.722853714	0 # molecule nr 834
-Ion_Type1_558	15.044316286	14.285714286	5.714285714	0 # molecule nr 835
-Ion_Type3_276	14.285714286	14.285714286	9.075712571	0 # molecule nr 836
-Ion_Type1_559	15.044316286	14.285714286	9.579996571	0 # molecule nr 837
-Ion_Type1_560	15.044316286	14.285714286	8.571428571	0 # molecule nr 838
-Ion_Type3_277	14.285714286	14.285714286	11.932855429	0 # molecule nr 839
-Ion_Type1_561	15.044316286	14.285714286	12.437139429	0 # molecule nr 840
-Ion_Type1_562	15.044316286	14.285714286	11.428571429	0 # molecule nr 841
-Ion_Type3_278	14.285714286	14.285714286	14.789998286	0 # molecule nr 842
-Ion_Type1_563	15.044316286	14.285714286	15.294282286	0 # molecule nr 843
-Ion_Type1_564	15.044316286	14.285714286	14.285714286	0 # molecule nr 844
-Ion_Type3_279	14.285714286	14.285714286	17.647141143	0 # molecule nr 845
-Ion_Type1_565	15.044316286	14.285714286	18.151425143	0 # molecule nr 846
-Ion_Type1_566	15.044316286	14.285714286	17.142857143	0 # molecule nr 847
-Ion_Type3_280	14.285714286	17.142857143	0.504284000	0 # molecule nr 848
-Ion_Type1_567	15.044316286	17.142857143	1.008568000	0 # molecule nr 849
-Ion_Type1_568	15.044316286	17.142857143	0.000000000	0 # molecule nr 850
-Ion_Type3_281	14.285714286	17.142857143	3.361426857	0 # molecule nr 851
-Ion_Type1_569	15.044316286	17.142857143	3.865710857	0 # molecule nr 852
-Ion_Type1_570	15.044316286	17.142857143	2.857142857	0 # molecule nr 853
-Ion_Type3_282	14.285714286	17.142857143	6.218569714	0 # molecule nr 854
-Ion_Type1_571	15.044316286	17.142857143	6.722853714	0 # molecule nr 855
-Ion_Type1_572	15.044316286	17.142857143	5.714285714	0 # molecule nr 856
-Ion_Type3_283	14.285714286	17.142857143	9.075712571	0 # molecule nr 857
-Ion_Type1_573	15.044316286	17.142857143	9.579996571	0 # molecule nr 858
-Ion_Type1_574	15.044316286	17.142857143	8.571428571	0 # molecule nr 859
-Ion_Type3_284	14.285714286	17.142857143	11.932855429	0 # molecule nr 860
-Ion_Type1_575	15.044316286	17.142857143	12.437139429	0 # molecule nr 861
-Ion_Type1_576	15.044316286	17.142857143	11.428571429	0 # molecule nr 862
-Ion_Type3_285	14.285714286	17.142857143	14.789998286	0 # molecule nr 863
-Ion_Type1_577	15.044316286	17.142857143	15.294282286	0 # molecule nr 864
-Ion_Type1_578	15.044316286	17.142857143	14.285714286	0 # molecule nr 865
-Ion_Type3_286	14.285714286	17.142857143	17.647141143	0 # molecule nr 866
-Ion_Type1_579	15.044316286	17.142857143	18.151425143	0 # molecule nr 867
-Ion_Type1_580	15.044316286	17.142857143	17.142857143	0 # molecule nr 868
-Ion_Type3_287	17.142857143	0.000000000	0.504284000	0 # molecule nr 869
-Ion_Type1_581	17.901459143	0.000000000	1.008568000	0 # molecule nr 870
-Ion_Type1_582	17.901459143	0.000000000	0.000000000	0 # molecule nr 871
-Ion_Type3_288	17.142857143	0.000000000	3.361426857	0 # molecule nr 872
-Ion_Type1_583	17.901459143	0.000000000	3.865710857	0 # molecule nr 873
-Ion_Type1_584	17.901459143	0.000000000	2.857142857	0 # molecule nr 874
-Ion_Type3_289	17.142857143	0.000000000	6.218569714	0 # molecule nr 875
-Ion_Type1_585	17.901459143	0.000000000	6.722853714	0 # molecule nr 876
-Ion_Type1_586	17.901459143	0.000000000	5.714285714	0 # molecule nr 877
-Ion_Type3_290	17.142857143	0.000000000	9.075712571	0 # molecule nr 878
-Ion_Type1_587	17.901459143	0.000000000	9.579996571	0 # molecule nr 879
-Ion_Type1_588	17.901459143	0.000000000	8.571428571	0 # molecule nr 880
-Ion_Type3_291	17.142857143	0.000000000	11.932855429	0 # molecule nr 881
-Ion_Type1_589	17.901459143	0.000000000	12.437139429	0 # molecule nr 882
-Ion_Type1_590	17.901459143	0.000000000	11.428571429	0 # molecule nr 883
-Ion_Type3_292	17.142857143	0.000000000	14.789998286	0 # molecule nr 884
-Ion_Type1_591	17.901459143	0.000000000	15.294282286	0 # molecule nr 885
-Ion_Type1_592	17.901459143	0.000000000	14.285714286	0 # molecule nr 886
-Ion_Type3_293	17.142857143	0.000000000	17.647141143	0 # molecule nr 887
-Ion_Type1_593	17.901459143	0.000000000	18.151425143	0 # molecule nr 888
-Ion_Type1_594	17.901459143	0.000000000	17.142857143	0 # molecule nr 889
-Ion_Type3_294	17.142857143	2.857142857	0.504284000	0 # molecule nr 890
-Ion_Type1_595	17.901459143	2.857142857	1.008568000	0 # molecule nr 891
-Ion_Type1_596	17.901459143	2.857142857	0.000000000	0 # molecule nr 892
-Ion_Type3_295	17.142857143	2.857142857	3.361426857	0 # molecule nr 893
-Ion_Type1_597	17.901459143	2.857142857	3.865710857	0 # molecule nr 894
-Ion_Type1_598	17.901459143	2.857142857	2.857142857	0 # molecule nr 895
-Ion_Type3_296	17.142857143	2.857142857	6.218569714	0 # molecule nr 896
-Ion_Type1_599	17.901459143	2.857142857	6.722853714	0 # molecule nr 897
-Ion_Type1_600	17.901459143	2.857142857	5.714285714	0 # molecule nr 898
-Ion_Type3_297	17.142857143	2.857142857	9.075712571	0 # molecule nr 899
-Ion_Type1_601	17.901459143	2.857142857	9.579996571	0 # molecule nr 900
-Ion_Type1_602	17.901459143	2.857142857	8.571428571	0 # molecule nr 901
-Ion_Type3_298	17.142857143	2.857142857	11.932855429	0 # molecule nr 902
-Ion_Type1_603	17.901459143	2.857142857	12.437139429	0 # molecule nr 903
-Ion_Type1_604	17.901459143	2.857142857	11.428571429	0 # molecule nr 904
-Ion_Type3_299	17.142857143	2.857142857	14.789998286	0 # molecule nr 905
-Ion_Type1_605	17.901459143	2.857142857	15.294282286	0 # molecule nr 906
-Ion_Type1_606	17.901459143	2.857142857	14.285714286	0 # molecule nr 907
-Ion_Type3_300	17.142857143	2.857142857	17.647141143	0 # molecule nr 908
-Ion_Type1_607	17.901459143	2.857142857	18.151425143	0 # molecule nr 909
-Ion_Type1_608	17.901459143	2.857142857	17.142857143	0 # molecule nr 910
-Ion_Type3_301	17.142857143	5.714285714	0.504284000	0 # molecule nr 911
-Ion_Type1_609	17.901459143	5.714285714	1.008568000	0 # molecule nr 912
-Ion_Type1_610	17.901459143	5.714285714	0.000000000	0 # molecule nr 913
-Ion_Type3_302	17.142857143	5.714285714	3.361426857	0 # molecule nr 914
-Ion_Type1_611	17.901459143	5.714285714	3.865710857	0 # molecule nr 915
-Ion_Type1_612	17.901459143	5.714285714	2.857142857	0 # molecule nr 916
-Ion_Type3_303	17.142857143	5.714285714	6.218569714	0 # molecule nr 917
-Ion_Type1_613	17.901459143	5.714285714	6.722853714	0 # molecule nr 918
-Ion_Type1_614	17.901459143	5.714285714	5.714285714	0 # molecule nr 919
-Ion_Type3_304	17.142857143	5.714285714	9.075712571	0 # molecule nr 920
-Ion_Type1_615	17.901459143	5.714285714	9.579996571	0 # molecule nr 921
-Ion_Type1_616	17.901459143	5.714285714	8.571428571	0 # molecule nr 922
-Ion_Type3_305	17.142857143	5.714285714	11.932855429	0 # molecule nr 923
-Ion_Type1_617	17.901459143	5.714285714	12.437139429	0 # molecule nr 924
-Ion_Type1_618	17.901459143	5.714285714	11.428571429	0 # molecule nr 925
-Ion_Type3_306	17.142857143	5.714285714	14.789998286	0 # molecule nr 926
-Ion_Type1_619	17.901459143	5.714285714	15.294282286	0 # molecule nr 927
-Ion_Type1_620	17.901459143	5.714285714	14.285714286	0 # molecule nr 928
-Ion_Type3_307	17.142857143	5.714285714	17.647141143	0 # molecule nr 929
-Ion_Type1_621	17.901459143	5.714285714	18.151425143	0 # molecule nr 930
-Ion_Type1_622	17.901459143	5.714285714	17.142857143	0 # molecule nr 931
-Ion_Type3_308	17.142857143	8.571428571	0.504284000	0 # molecule nr 932
-Ion_Type1_623	17.901459143	8.571428571	1.008568000	0 # molecule nr 933
-Ion_Type1_624	17.901459143	8.571428571	0.000000000	0 # molecule nr 934
-Ion_Type3_309	17.142857143	8.571428571	3.361426857	0 # molecule nr 935
-Ion_Type1_625	17.901459143	8.571428571	3.865710857	0 # molecule nr 936
-Ion_Type1_626	17.901459143	8.571428571	2.857142857	0 # molecule nr 937
-Ion_Type3_310	17.142857143	8.571428571	6.218569714	0 # molecule nr 938
-Ion_Type1_627	17.901459143	8.571428571	6.722853714	0 # molecule nr 939
-Ion_Type1_628	17.901459143	8.571428571	5.714285714	0 # molecule nr 940
-Ion_Type3_311	17.142857143	8.571428571	9.075712571	0 # molecule nr 941
-Ion_Type1_629	17.901459143	8.571428571	9.579996571	0 # molecule nr 942
-Ion_Type1_630	17.901459143	8.571428571	8.571428571	0 # molecule nr 943
-Ion_Type3_312	17.142857143	8.571428571	11.932855429	0 # molecule nr 944
-Ion_Type1_631	17.901459143	8.571428571	12.437139429	0 # molecule nr 945
-Ion_Type1_632	17.901459143	8.571428571	11.428571429	0 # molecule nr 946
-Ion_Type3_313	17.142857143	8.571428571	14.789998286	0 # molecule nr 947
-Ion_Type1_633	17.901459143	8.571428571	15.294282286	0 # molecule nr 948
-Ion_Type1_634	17.901459143	8.571428571	14.285714286	0 # molecule nr 949
-Ion_Type3_314	17.142857143	8.571428571	17.647141143	0 # molecule nr 950
-Ion_Type1_635	17.901459143	8.571428571	18.151425143	0 # molecule nr 951
-Ion_Type1_636	17.901459143	8.571428571	17.142857143	0 # molecule nr 952
-Ion_Type3_315	17.142857143	11.428571429	0.504284000	0 # molecule nr 953
-Ion_Type1_637	17.901459143	11.428571429	1.008568000	0 # molecule nr 954
-Ion_Type1_638	17.901459143	11.428571429	0.000000000	0 # molecule nr 955
-Ion_Type3_316	17.142857143	11.428571429	3.361426857	0 # molecule nr 956
-Ion_Type1_639	17.901459143	11.428571429	3.865710857	0 # molecule nr 957
-Ion_Type1_640	17.901459143	11.428571429	2.857142857	0 # molecule nr 958
-Ion_Type3_317	17.142857143	11.428571429	6.218569714	0 # molecule nr 959
-Ion_Type1_641	17.901459143	11.428571429	6.722853714	0 # molecule nr 960
-Ion_Type1_642	17.901459143	11.428571429	5.714285714	0 # molecule nr 961
-Ion_Type3_318	17.142857143	11.428571429	9.075712571	0 # molecule nr 962
-Ion_Type1_643	17.901459143	11.428571429	9.579996571	0 # molecule nr 963
-Ion_Type1_644	17.901459143	11.428571429	8.571428571	0 # molecule nr 964
-Ion_Type3_319	17.142857143	11.428571429	11.932855429	0 # molecule nr 965
-Ion_Type1_645	17.901459143	11.428571429	12.437139429	0 # molecule nr 966
-Ion_Type1_646	17.901459143	11.428571429	11.428571429	0 # molecule nr 967
-Ion_Type3_320	17.142857143	11.428571429	14.789998286	0 # molecule nr 968
-Ion_Type1_647	17.901459143	11.428571429	15.294282286	0 # molecule nr 969
-Ion_Type1_648	17.901459143	11.428571429	14.285714286	0 # molecule nr 970
-Ion_Type3_321	17.142857143	11.428571429	17.647141143	0 # molecule nr 971
-Ion_Type1_649	17.901459143	11.428571429	18.151425143	0 # molecule nr 972
-Ion_Type1_650	17.901459143	11.428571429	17.142857143	0 # molecule nr 973
-Ion_Type3_322	17.142857143	14.285714286	0.504284000	0 # molecule nr 974
-Ion_Type1_651	17.901459143	14.285714286	1.008568000	0 # molecule nr 975
-Ion_Type1_652	17.901459143	14.285714286	0.000000000	0 # molecule nr 976
-Ion_Type3_323	17.142857143	14.285714286	3.361426857	0 # molecule nr 977
-Ion_Type1_653	17.901459143	14.285714286	3.865710857	0 # molecule nr 978
-Ion_Type1_654	17.901459143	14.285714286	2.857142857	0 # molecule nr 979
-Ion_Type3_324	17.142857143	14.285714286	6.218569714	0 # molecule nr 980
-Ion_Type1_655	17.901459143	14.285714286	6.722853714	0 # molecule nr 981
-Ion_Type1_656	17.901459143	14.285714286	5.714285714	0 # molecule nr 982
-Ion_Type3_325	17.142857143	14.285714286	9.075712571	0 # molecule nr 983
-Ion_Type1_657	17.901459143	14.285714286	9.579996571	0 # molecule nr 984
-Ion_Type1_658	17.901459143	14.285714286	8.571428571	0 # molecule nr 985
-Ion_Type3_326	17.142857143	14.285714286	11.932855429	0 # molecule nr 986
-Ion_Type1_659	17.901459143	14.285714286	12.437139429	0 # molecule nr 987
-Ion_Type1_660	17.901459143	14.285714286	11.428571429	0 # molecule nr 988
-Ion_Type3_327	17.142857143	14.285714286	14.789998286	0 # molecule nr 989
-Ion_Type1_661	17.901459143	14.285714286	15.294282286	0 # molecule nr 990
-Ion_Type1_662	17.901459143	14.285714286	14.285714286	0 # molecule nr 991
-Ion_Type3_328	17.142857143	14.285714286	17.647141143	0 # molecule nr 992
-Ion_Type1_663	17.901459143	14.285714286	18.151425143	0 # molecule nr 993
-Ion_Type1_664	17.901459143	14.285714286	17.142857143	0 # molecule nr 994
-Ion_Type3_329	17.142857143	17.142857143	0.504284000	0 # molecule nr 995
-Ion_Type1_665	17.901459143	17.142857143	1.008568000	0 # molecule nr 996
-Ion_Type1_666	17.901459143	17.142857143	0.000000000	0 # molecule nr 997
-Ion_Type3_330	17.142857143	17.142857143	3.361426857	0 # molecule nr 998
-Ion_Type1_667	17.901459143	17.142857143	3.865710857	0 # molecule nr 999
-Ion_Type1_668	17.901459143	17.142857143	2.857142857	0 # molecule nr 1000
-Ion_Type3_331	17.142857143	17.142857143	6.218569714	0 # molecule nr 1001
-Ion_Type1_669	17.901459143	17.142857143	6.722853714	0 # molecule nr 1002
-Ion_Type1_670	17.901459143	17.142857143	5.714285714	0 # molecule nr 1003
-Ion_Type3_332	17.142857143	17.142857143	9.075712571	0 # molecule nr 1004
-Ion_Type1_671	17.901459143	17.142857143	9.579996571	0 # molecule nr 1005
-Ion_Type1_672	17.901459143	17.142857143	8.571428571	0 # molecule nr 1006
-Ion_Type3_333	17.142857143	17.142857143	11.932855429	0 # molecule nr 1007
-Ion_Type1_673	17.901459143	17.142857143	12.437139429	0 # molecule nr 1008
-Ion_Type1_674	17.901459143	17.142857143	11.428571429	0 # molecule nr 1009
-Ion_Type3_334	17.142857143	17.142857143	14.789998286	0 # molecule nr 1010
-Ion_Type1_675	17.901459143	17.142857143	15.294282286	0 # molecule nr 1011
-Ion_Type1_676	17.901459143	17.142857143	14.285714286	0 # molecule nr 1012
-Ion_Type3_335	17.142857143	17.142857143	17.647141143	0 # molecule nr 1013
-Ion_Type1_677	17.901459143	17.142857143	18.151425143	0 # molecule nr 1014
-Ion_Type1_678	17.901459143	17.142857143	17.142857143	0 # molecule nr 1015
Index: sts/regression/Filling/1/pre/test.conf
===================================================================
--- tests/regression/Filling/1/pre/test.conf	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,83 +1,0 @@
-# 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)
-20	
-0	20	
-0	0	20	
-
-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	2	# 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	8	1	1.0	3	3	1.00800000000	Hydrogen	H
-Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
-Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
-Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
-Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
-Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
-Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
-Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
-Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
-Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 8
-Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 9
-Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 10
Index: sts/regression/Filling/2/pre/test.conf
===================================================================
--- tests/regression/Filling/2/pre/test.conf	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,83 +1,0 @@
-# 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)
-20	
-0	20	
-0	0	20	
-
-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	2	# 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	8	1	1.0	3	3	1.00800000000	Hydrogen	H
-Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 0
-Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 1
-Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 2
-Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 3
-Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 4
-Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 5
-Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 6
-Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 7
-Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 8
-Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 9
-Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 10
Index: sts/regression/Filling/3/post/empty.xyz
===================================================================
--- tests/regression/Filling/3/post/empty.xyz	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder on Thu Dec 30 22:00:21 2010
Index: sts/regression/Filling/3/post/tensid.data
===================================================================
--- tests/regression/Filling/3/post/tensid.data	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,2768 +1,0 @@
-# ATOMDATA	Id	name	resName	chainID	x=3	Type	neighbors=4	charge
-1	NA	SLES	1	17.397	20.231	11.737	Na	0	0	0	0	1.000000e+00	
-2	S	SLES	1	16.282	18.88	14.208	S	3	4	5	6	1.330000e+00	
-3	OS1	SLES	1	15.788	18.072	13.08	O	2	7	0	0	-2.800000e-01	
-4	OS2	SLES	1	15.674	20.071	13.658	O	2	0	0	0	-6.500000e-01	
-5	OS3	SLES	1	17.652	18.652	13.81	O	2	0	0	0	-6.500000e-01	
-6	OS4	SLES	1	15.761	18.284	15.406	O	2	0	0	0	-6.500000e-01	
-7	C2	SLES	1	15.018	16.938	13.128	C	3	8	9	10	-1.100000e-01	
-8	H2A	SLES	1	14.033	17.147	13.623	H	7	0	0	0	9.000000e-02	
-9	H2B	SLES	1	15.55	16.115	13.675	H	7	0	0	0	9.000000e-02	
-10	C1	SLES	1	14.84	16.605	11.631	C	7	11	12	13	-1.000000e-02	
-11	H1B	SLES	1	14.337	17.448	11.09	H	10	0	0	0	9.000000e-02	
-12	H1A	SLES	1	15.828	16.408	11.147	H	10	0	0	0	9.000000e-02	
-13	O1	SLES	1	14.087	15.49	11.279	O	10	14	0	0	-3.400000e-01	
-14	C2	SLES	1	13.503	14.727	12.319	C	13	15	16	17	-1.000000e-02	
-15	H2A	SLES	1	12.804	15.366	12.931	H	14	0	0	0	9.000000e-02	
-16	H2B	SLES	1	14.281	14.306	12.998	H	14	0	0	0	9.000000e-02	
-17	C1	SLES	1	12.786	13.897	11.193	C	14	18	19	20	-1.000000e-02	
-18	H1B	SLES	1	11.806	14.197	11.587	H	17	0	0	0	9.000000e-02	
-19	H1A	SLES	1	13.461	13.076	11.632	H	17	0	0	0	9.000000e-02	
-20	O1	SLES	1	12.309	12.793	10.468	O	17	21	0	0	-3.400000e-01	
-21	C1	SLES	1	11.479	11.857	11.141	C	20	22	23	24	-1.800000e-01	
-22	H11	SLES	1	10.639	12.291	11.752	H	21	0	0	0	9.000000e-02	
-23	H12	SLES	1	12.089	11.219	11.829	H	21	0	0	0	9.000000e-02	
-24	C2	SLES	1	10.959	11.079	9.933	C	21	25	26	27	-1.800000e-01	
-25	H21	SLES	1	10.299	11.683	9.265	H	24	0	0	0	9.000000e-02	
-26	H22	SLES	1	11.775	10.623	9.321	H	24	0	0	0	9.000000e-02	
-27	C3	SLES	1	10.166	10	10.552	C	24	28	29	30	-1.800000e-01	
-28	H31	SLES	1	9.374	10.53	11.148	H	27	0	0	0	9.000000e-02	
-29	H32	SLES	1	10.893	9.446	11.208	H	27	0	0	0	9.000000e-02	
-30	C4	SLES	1	9.47	8.973	9.719	C	27	31	32	33	-1.800000e-01	
-31	H41	SLES	1	8.721	9.443	9.035	H	30	0	0	0	9.000000e-02	
-32	H42	SLES	1	10.193	8.397	9.095	H	30	0	0	0	9.000000e-02	
-33	C5	SLES	1	8.845	8.159	10.86	C	30	34	35	36	-1.800000e-01	
-34	H51	SLES	1	8.187	8.811	11.494	H	33	0	0	0	9.000000e-02	
-35	H52	SLES	1	9.641	7.777	11.552	H	33	0	0	0	9.000000e-02	
-36	C6	SLES	1	8.033	6.996	10.484	C	33	37	38	39	-1.800000e-01	
-37	H61	SLES	1	7.025	7.151	10.956	H	36	0	0	0	9.000000e-02	
-38	H62	SLES	1	8.483	6.114	11.014	H	36	0	0	0	9.000000e-02	
-39	C7	SLES	1	7.888	6.707	8.985	C	36	40	41	42	-1.800000e-01	
-40	H71	SLES	1	7.373	7.516	8.415	H	39	0	0	0	9.000000e-02	
-41	H72	SLES	1	8.849	6.466	8.474	H	39	0	0	0	9.000000e-02	
-42	C8	SLES	1	7.025	5.5	9.062	C	39	43	44	45	-1.800000e-01	
-43	H81	SLES	1	6.09	5.813	9.606	H	42	0	0	0	9.000000e-02	
-44	H82	SLES	1	7.598	4.741	9.667	H	42	0	0	0	9.000000e-02	
-45	C9	SLES	1	6.583	4.808	7.82	C	42	46	47	48	-1.800000e-01	
-46	H91	SLES	1	5.987	5.501	7.185	H	45	0	0	0	9.000000e-02	
-47	H92	SLES	1	7.466	4.449	7.245	H	45	0	0	0	9.000000e-02	
-48	C10	SLES	1	5.753	3.675	8.42	C	45	49	50	51	-1.800000e-01	
-49	H10	SLES	1	4.924	4.1	9.048	H	48	0	0	0	9.000000e-02	
-50	H10	SLES	1	6.392	3.056	9.107	H	48	0	0	0	9.000000e-02	
-51	C11	SLES	1	5.134	2.748	7.425	C	48	52	53	54	-1.800000e-01	
-52	H11	SLES	1	4.484	3.362	6.759	H	51	0	0	0	9.000000e-02	
-53	H11	SLES	1	5.961	2.312	6.818	H	51	0	0	0	9.000000e-02	
-54	C12	SLES	1	4.337	1.67	8.165	C	51	55	56	57	-2.700000e-01	
-55	H12	SLES	1	3.268	1.727	7.882	H	54	0	0	0	9.000000e-02	
-56	H12	SLES	1	4.755	0.669	7.942	H	54	0	0	0	9.000000e-02	
-57	H12	SLES	1	4.381	1.794	9.275	H	54	0	0	0	9.000000e-02	
-58	-	-	0	2.91511	0	3	O	59	60	0	0	0	
-59	-	-	0	3.67371	0	3.50428	H	58	0	0	0	0	
-60	-	-	0	3.67371	0	2.49572	H	58	0	0	0	0	
-61	-	-	0	2.91511	0	0	O	252	0	0	0	0	
-62	-	-	0	0.673709	0	0.504284	H	0	0	0	0	0	
-63	-	-	0	0.673709	0	3.50428	H	0	0	0	0	0	
-64	-	-	0	0.673709	0	2.49572	H	0	0	0	0	0	
-65	-	-	0	0.673709	0	6.50428	H	0	0	0	0	0	
-66	-	-	0	0.673709	0	5.49572	H	0	0	0	0	0	
-67	-	-	0	0.673709	0	9.50428	H	0	0	0	0	0	
-68	-	-	0	0.673709	0	8.49572	H	0	0	0	0	0	
-69	-	-	0	0.673709	0	12.5043	H	0	0	0	0	0	
-70	-	-	0	0.673709	0	11.4957	H	0	0	0	0	0	
-71	-	-	0	0.673709	0	15.5043	H	0	0	0	0	0	
-72	-	-	0	0.673709	0	14.4957	H	0	0	0	0	0	
-73	-	-	0	0.673709	0	18.5043	H	0	0	0	0	0	
-74	-	-	0	0.673709	0	17.4957	H	0	0	0	0	0	
-75	-	-	0	0.673709	0	21.5043	H	0	0	0	0	0	
-76	-	-	0	0.673709	0	20.4957	H	0	0	0	0	0	
-77	-	-	0	0.673709	0	24.5043	H	0	0	0	0	0	
-78	-	-	0	0.673709	0	23.4957	H	0	0	0	0	0	
-79	-	-	0	0.673709	0	27.5043	H	0	0	0	0	0	
-80	-	-	0	0.673709	0	26.4957	H	0	0	0	0	0	
-81	-	-	0	0.673709	3	0.504284	H	0	0	0	0	0	
-82	-	-	0	0.673709	3	3.50428	H	0	0	0	0	0	
-83	-	-	0	0.673709	3	2.49572	H	0	0	0	0	0	
-84	-	-	0	0.673709	3	6.50428	H	0	0	0	0	0	
-85	-	-	0	0.673709	3	5.49572	H	0	0	0	0	0	
-86	-	-	0	0.673709	3	9.50428	H	0	0	0	0	0	
-87	-	-	0	0.673709	3	8.49572	H	0	0	0	0	0	
-88	-	-	0	0.673709	3	12.5043	H	0	0	0	0	0	
-89	-	-	0	0.673709	3	11.4957	H	0	0	0	0	0	
-90	-	-	0	0.673709	3	15.5043	H	0	0	0	0	0	
-91	-	-	0	0.673709	3	14.4957	H	0	0	0	0	0	
-92	-	-	0	0.673709	3	18.5043	H	0	0	0	0	0	
-93	-	-	0	0.673709	3	17.4957	H	0	0	0	0	0	
-94	-	-	0	0.673709	3	21.5043	H	0	0	0	0	0	
-95	-	-	0	0.673709	3	20.4957	H	0	0	0	0	0	
-96	-	-	0	0.673709	3	24.5043	H	0	0	0	0	0	
-97	-	-	0	0.673709	3	23.4957	H	0	0	0	0	0	
-98	-	-	0	0.673709	3	27.5043	H	0	0	0	0	0	
-99	-	-	0	0.673709	3	26.4957	H	0	0	0	0	0	
-100	-	-	0	0.673709	6	0.504284	H	0	0	0	0	0	
-101	-	-	0	0.673709	6	3.50428	H	0	0	0	0	0	
-102	-	-	0	0.673709	6	2.49572	H	0	0	0	0	0	
-103	-	-	0	0.673709	6	6.50428	H	0	0	0	0	0	
-104	-	-	0	0.673709	6	5.49572	H	0	0	0	0	0	
-105	-	-	0	0.673709	6	9.50428	H	0	0	0	0	0	
-106	-	-	0	0.673709	6	8.49572	H	0	0	0	0	0	
-107	-	-	0	0.673709	6	12.5043	H	0	0	0	0	0	
-108	-	-	0	0.673709	6	11.4957	H	0	0	0	0	0	
-109	-	-	0	0.673709	6	15.5043	H	0	0	0	0	0	
-110	-	-	0	0.673709	6	14.4957	H	0	0	0	0	0	
-111	-	-	0	0.673709	6	18.5043	H	0	0	0	0	0	
-112	-	-	0	0.673709	6	17.4957	H	0	0	0	0	0	
-113	-	-	0	0.673709	6	21.5043	H	0	0	0	0	0	
-114	-	-	0	0.673709	6	20.4957	H	0	0	0	0	0	
-115	-	-	0	0.673709	6	24.5043	H	0	0	0	0	0	
-116	-	-	0	0.673709	6	23.4957	H	0	0	0	0	0	
-117	-	-	0	0.673709	6	27.5043	H	0	0	0	0	0	
-118	-	-	0	0.673709	6	26.4957	H	0	0	0	0	0	
-119	-	-	0	0.673709	9	0.504284	H	0	0	0	0	0	
-120	-	-	0	0.673709	9	3.50428	H	0	0	0	0	0	
-121	-	-	0	0.673709	9	2.49572	H	0	0	0	0	0	
-122	-	-	0	0.673709	9	6.50428	H	0	0	0	0	0	
-123	-	-	0	0.673709	9	5.49572	H	0	0	0	0	0	
-124	-	-	0	0.673709	9	9.50428	H	0	0	0	0	0	
-125	-	-	0	0.673709	9	8.49572	H	0	0	0	0	0	
-126	-	-	0	0.673709	9	12.5043	H	0	0	0	0	0	
-127	-	-	0	0.673709	9	11.4957	H	0	0	0	0	0	
-128	-	-	0	0.673709	9	15.5043	H	0	0	0	0	0	
-129	-	-	0	0.673709	9	14.4957	H	0	0	0	0	0	
-130	-	-	0	0.673709	9	18.5043	H	0	0	0	0	0	
-131	-	-	0	0.673709	9	17.4957	H	0	0	0	0	0	
-132	-	-	0	0.673709	9	21.5043	H	0	0	0	0	0	
-133	-	-	0	0.673709	9	20.4957	H	0	0	0	0	0	
-134	-	-	0	0.673709	9	24.5043	H	0	0	0	0	0	
-135	-	-	0	0.673709	9	23.4957	H	0	0	0	0	0	
-136	-	-	0	0.673709	9	27.5043	H	0	0	0	0	0	
-137	-	-	0	0.673709	9	26.4957	H	0	0	0	0	0	
-138	-	-	0	0.673709	12	0.504284	H	0	0	0	0	0	
-139	-	-	0	0.673709	12	3.50428	H	0	0	0	0	0	
-140	-	-	0	0.673709	12	2.49572	H	0	0	0	0	0	
-141	-	-	0	0.673709	12	6.50428	H	0	0	0	0	0	
-142	-	-	0	0.673709	12	5.49572	H	0	0	0	0	0	
-143	-	-	0	0.673709	12	9.50428	H	0	0	0	0	0	
-144	-	-	0	0.673709	12	8.49572	H	0	0	0	0	0	
-145	-	-	0	0.673709	12	12.5043	H	0	0	0	0	0	
-146	-	-	0	0.673709	12	11.4957	H	0	0	0	0	0	
-147	-	-	0	0.673709	12	15.5043	H	0	0	0	0	0	
-148	-	-	0	0.673709	12	14.4957	H	0	0	0	0	0	
-149	-	-	0	0.673709	12	18.5043	H	0	0	0	0	0	
-150	-	-	0	0.673709	12	17.4957	H	0	0	0	0	0	
-151	-	-	0	0.673709	12	21.5043	H	0	0	0	0	0	
-152	-	-	0	0.673709	12	20.4957	H	0	0	0	0	0	
-153	-	-	0	0.673709	12	24.5043	H	0	0	0	0	0	
-154	-	-	0	0.673709	12	23.4957	H	0	0	0	0	0	
-155	-	-	0	0.673709	12	27.5043	H	0	0	0	0	0	
-156	-	-	0	0.673709	12	26.4957	H	0	0	0	0	0	
-157	-	-	0	0.673709	15	0.504284	H	0	0	0	0	0	
-158	-	-	0	0.673709	15	3.50428	H	0	0	0	0	0	
-159	-	-	0	0.673709	15	2.49572	H	0	0	0	0	0	
-160	-	-	0	0.673709	15	6.50428	H	0	0	0	0	0	
-161	-	-	0	0.673709	15	5.49572	H	0	0	0	0	0	
-162	-	-	0	0.673709	15	9.50428	H	0	0	0	0	0	
-163	-	-	0	0.673709	15	8.49572	H	0	0	0	0	0	
-164	-	-	0	0.673709	15	12.5043	H	0	0	0	0	0	
-165	-	-	0	0.673709	15	11.4957	H	0	0	0	0	0	
-166	-	-	0	0.673709	15	15.5043	H	0	0	0	0	0	
-167	-	-	0	0.673709	15	14.4957	H	0	0	0	0	0	
-168	-	-	0	0.673709	15	18.5043	H	0	0	0	0	0	
-169	-	-	0	0.673709	15	17.4957	H	0	0	0	0	0	
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-404	-	-	0	2.91511	15	21	O	405	406	0	0	0	
-405	-	-	0	3.67371	15	21.5043	H	404	0	0	0	0	
-406	-	-	0	3.67371	15	20.4957	H	404	0	0	0	0	
-407	-	-	0	2.91511	15	24	O	408	409	0	0	0	
-408	-	-	0	3.67371	15	24.5043	H	407	0	0	0	0	
-409	-	-	0	3.67371	15	23.4957	H	407	0	0	0	0	
-410	-	-	0	2.91511	15	27	O	411	412	0	0	0	
-411	-	-	0	3.67371	15	27.5043	H	410	0	0	0	0	
-412	-	-	0	3.67371	15	26.4957	H	410	0	0	0	0	
-413	-	-	0	2.91511	18	0	O	414	0	0	0	0	
-414	-	-	0	3.67371	18	0.504284	H	413	0	0	0	0	
-415	-	-	0	2.91511	18	3	O	416	417	0	0	0	
-416	-	-	0	3.67371	18	3.50428	H	415	0	0	0	0	
-417	-	-	0	3.67371	18	2.49572	H	415	0	0	0	0	
-418	-	-	0	2.91511	18	6	O	419	420	0	0	0	
-419	-	-	0	3.67371	18	6.50428	H	418	0	0	0	0	
-420	-	-	0	3.67371	18	5.49572	H	418	0	0	0	0	
-421	-	-	0	2.91511	18	9	O	422	423	0	0	0	
-422	-	-	0	3.67371	18	9.50428	H	421	0	0	0	0	
-423	-	-	0	3.67371	18	8.49572	H	421	0	0	0	0	
-424	-	-	0	2.91511	18	12	O	425	426	0	0	0	
-425	-	-	0	3.67371	18	12.5043	H	424	0	0	0	0	
-426	-	-	0	3.67371	18	11.4957	H	424	0	0	0	0	
-427	-	-	0	2.91511	18	15	O	428	429	0	0	0	
-428	-	-	0	3.67371	18	15.5043	H	427	0	0	0	0	
-429	-	-	0	3.67371	18	14.4957	H	427	0	0	0	0	
-430	-	-	0	2.91511	18	18	O	431	432	0	0	0	
-431	-	-	0	3.67371	18	18.5043	H	430	0	0	0	0	
-432	-	-	0	3.67371	18	17.4957	H	430	0	0	0	0	
-433	-	-	0	2.91511	18	21	O	434	435	0	0	0	
-434	-	-	0	3.67371	18	21.5043	H	433	0	0	0	0	
-435	-	-	0	3.67371	18	20.4957	H	433	0	0	0	0	
-436	-	-	0	2.91511	18	24	O	437	438	0	0	0	
-437	-	-	0	3.67371	18	24.5043	H	436	0	0	0	0	
-438	-	-	0	3.67371	18	23.4957	H	436	0	0	0	0	
-439	-	-	0	2.91511	18	27	O	440	441	0	0	0	
-440	-	-	0	3.67371	18	27.5043	H	439	0	0	0	0	
-441	-	-	0	3.67371	18	26.4957	H	439	0	0	0	0	
-442	-	-	0	2.91511	21	0	O	443	0	0	0	0	
-443	-	-	0	3.67371	21	0.504284	H	442	0	0	0	0	
-444	-	-	0	2.91511	21	3	O	445	446	0	0	0	
-445	-	-	0	3.67371	21	3.50428	H	444	0	0	0	0	
-446	-	-	0	3.67371	21	2.49572	H	444	0	0	0	0	
-447	-	-	0	2.91511	21	6	O	448	449	0	0	0	
-448	-	-	0	3.67371	21	6.50428	H	447	0	0	0	0	
-449	-	-	0	3.67371	21	5.49572	H	447	0	0	0	0	
-450	-	-	0	2.91511	21	9	O	451	452	0	0	0	
-451	-	-	0	3.67371	21	9.50428	H	450	0	0	0	0	
-452	-	-	0	3.67371	21	8.49572	H	450	0	0	0	0	
-453	-	-	0	2.91511	21	12	O	454	455	0	0	0	
-454	-	-	0	3.67371	21	12.5043	H	453	0	0	0	0	
-455	-	-	0	3.67371	21	11.4957	H	453	0	0	0	0	
-456	-	-	0	2.91511	21	15	O	457	458	0	0	0	
-457	-	-	0	3.67371	21	15.5043	H	456	0	0	0	0	
-458	-	-	0	3.67371	21	14.4957	H	456	0	0	0	0	
-459	-	-	0	2.91511	21	18	O	460	461	0	0	0	
-460	-	-	0	3.67371	21	18.5043	H	459	0	0	0	0	
-461	-	-	0	3.67371	21	17.4957	H	459	0	0	0	0	
-462	-	-	0	2.91511	21	21	O	463	464	0	0	0	
-463	-	-	0	3.67371	21	21.5043	H	462	0	0	0	0	
-464	-	-	0	3.67371	21	20.4957	H	462	0	0	0	0	
-465	-	-	0	2.91511	21	24	O	466	467	0	0	0	
-466	-	-	0	3.67371	21	24.5043	H	465	0	0	0	0	
-467	-	-	0	3.67371	21	23.4957	H	465	0	0	0	0	
-468	-	-	0	2.91511	21	27	O	469	470	0	0	0	
-469	-	-	0	3.67371	21	27.5043	H	468	0	0	0	0	
-470	-	-	0	3.67371	21	26.4957	H	468	0	0	0	0	
-471	-	-	0	2.91511	24	0	O	472	0	0	0	0	
-472	-	-	0	3.67371	24	0.504284	H	471	0	0	0	0	
-473	-	-	0	2.91511	24	3	O	474	475	0	0	0	
-474	-	-	0	3.67371	24	3.50428	H	473	0	0	0	0	
-475	-	-	0	3.67371	24	2.49572	H	473	0	0	0	0	
-476	-	-	0	2.91511	24	6	O	477	478	0	0	0	
-477	-	-	0	3.67371	24	6.50428	H	476	0	0	0	0	
-478	-	-	0	3.67371	24	5.49572	H	476	0	0	0	0	
-479	-	-	0	2.91511	24	9	O	480	481	0	0	0	
-480	-	-	0	3.67371	24	9.50428	H	479	0	0	0	0	
-481	-	-	0	3.67371	24	8.49572	H	479	0	0	0	0	
-482	-	-	0	2.91511	24	12	O	483	484	0	0	0	
-483	-	-	0	3.67371	24	12.5043	H	482	0	0	0	0	
-484	-	-	0	3.67371	24	11.4957	H	482	0	0	0	0	
-485	-	-	0	2.91511	24	15	O	486	487	0	0	0	
-486	-	-	0	3.67371	24	15.5043	H	485	0	0	0	0	
-487	-	-	0	3.67371	24	14.4957	H	485	0	0	0	0	
-488	-	-	0	2.91511	24	18	O	489	490	0	0	0	
-489	-	-	0	3.67371	24	18.5043	H	488	0	0	0	0	
-490	-	-	0	3.67371	24	17.4957	H	488	0	0	0	0	
-491	-	-	0	2.91511	24	21	O	492	493	0	0	0	
-492	-	-	0	3.67371	24	21.5043	H	491	0	0	0	0	
-493	-	-	0	3.67371	24	20.4957	H	491	0	0	0	0	
-494	-	-	0	2.91511	24	24	O	495	496	0	0	0	
-495	-	-	0	3.67371	24	24.5043	H	494	0	0	0	0	
-496	-	-	0	3.67371	24	23.4957	H	494	0	0	0	0	
-497	-	-	0	2.91511	24	27	O	498	499	0	0	0	
-498	-	-	0	3.67371	24	27.5043	H	497	0	0	0	0	
-499	-	-	0	3.67371	24	26.4957	H	497	0	0	0	0	
-500	-	-	0	2.91511	27	0	O	501	0	0	0	0	
-501	-	-	0	3.67371	27	0.504284	H	500	0	0	0	0	
-502	-	-	0	2.91511	27	3	O	503	504	0	0	0	
-503	-	-	0	3.67371	27	3.50428	H	502	0	0	0	0	
-504	-	-	0	3.67371	27	2.49572	H	502	0	0	0	0	
-505	-	-	0	2.91511	27	6	O	506	507	0	0	0	
-506	-	-	0	3.67371	27	6.50428	H	505	0	0	0	0	
-507	-	-	0	3.67371	27	5.49572	H	505	0	0	0	0	
-508	-	-	0	2.91511	27	9	O	509	510	0	0	0	
-509	-	-	0	3.67371	27	9.50428	H	508	0	0	0	0	
-510	-	-	0	3.67371	27	8.49572	H	508	0	0	0	0	
-511	-	-	0	2.91511	27	12	O	512	513	0	0	0	
-512	-	-	0	3.67371	27	12.5043	H	511	0	0	0	0	
-513	-	-	0	3.67371	27	11.4957	H	511	0	0	0	0	
-514	-	-	0	2.91511	27	15	O	515	516	0	0	0	
-515	-	-	0	3.67371	27	15.5043	H	514	0	0	0	0	
-516	-	-	0	3.67371	27	14.4957	H	514	0	0	0	0	
-517	-	-	0	2.91511	27	18	O	518	519	0	0	0	
-518	-	-	0	3.67371	27	18.5043	H	517	0	0	0	0	
-519	-	-	0	3.67371	27	17.4957	H	517	0	0	0	0	
-520	-	-	0	2.91511	27	21	O	521	522	0	0	0	
-521	-	-	0	3.67371	27	21.5043	H	520	0	0	0	0	
-522	-	-	0	3.67371	27	20.4957	H	520	0	0	0	0	
-523	-	-	0	2.91511	27	24	O	524	525	0	0	0	
-524	-	-	0	3.67371	27	24.5043	H	523	0	0	0	0	
-525	-	-	0	3.67371	27	23.4957	H	523	0	0	0	0	
-526	-	-	0	2.91511	27	27	O	527	528	0	0	0	
-527	-	-	0	3.67371	27	27.5043	H	526	0	0	0	0	
-528	-	-	0	3.67371	27	26.4957	H	526	0	0	0	0	
-529	-	-	0	5.91511	0	0	O	530	0	0	0	0	
-530	-	-	0	6.67371	0	0.504284	H	529	0	0	0	0	
-531	-	-	0	5.91511	0	3	O	532	533	0	0	0	
-532	-	-	0	6.67371	0	3.50428	H	531	0	0	0	0	
-533	-	-	0	6.67371	0	2.49572	H	531	0	0	0	0	
-534	-	-	0	5.91511	0	6	O	535	536	0	0	0	
-535	-	-	0	6.67371	0	6.50428	H	534	0	0	0	0	
-536	-	-	0	6.67371	0	5.49572	H	534	0	0	0	0	
-537	-	-	0	5.91511	0	12	O	538	539	0	0	0	
-538	-	-	0	6.67371	0	12.5043	H	537	0	0	0	0	
-539	-	-	0	6.67371	0	11.4957	H	537	0	0	0	0	
-540	-	-	0	5.91511	0	15	O	541	542	0	0	0	
-541	-	-	0	6.67371	0	15.5043	H	540	0	0	0	0	
-542	-	-	0	6.67371	0	14.4957	H	540	0	0	0	0	
-543	-	-	0	5.91511	0	18	O	544	545	0	0	0	
-544	-	-	0	6.67371	0	18.5043	H	543	0	0	0	0	
-545	-	-	0	6.67371	0	17.4957	H	543	0	0	0	0	
-546	-	-	0	5.91511	0	21	O	547	548	0	0	0	
-547	-	-	0	6.67371	0	21.5043	H	546	0	0	0	0	
-548	-	-	0	6.67371	0	20.4957	H	546	0	0	0	0	
-549	-	-	0	5.91511	0	24	O	550	551	0	0	0	
-550	-	-	0	6.67371	0	24.5043	H	549	0	0	0	0	
-551	-	-	0	6.67371	0	23.4957	H	549	0	0	0	0	
-552	-	-	0	5.91511	0	27	O	553	554	0	0	0	
-553	-	-	0	6.67371	0	27.5043	H	552	0	0	0	0	
-554	-	-	0	6.67371	0	26.4957	H	552	0	0	0	0	
-555	-	-	0	5.91511	3	0	O	556	0	0	0	0	
-556	-	-	0	6.67371	3	0.504284	H	555	0	0	0	0	
-557	-	-	0	5.91511	3	3	O	558	559	0	0	0	
-558	-	-	0	6.67371	3	3.50428	H	557	0	0	0	0	
-559	-	-	0	6.67371	3	2.49572	H	557	0	0	0	0	
-560	-	-	0	5.91511	3	12	O	561	562	0	0	0	
-561	-	-	0	6.67371	3	12.5043	H	560	0	0	0	0	
-562	-	-	0	6.67371	3	11.4957	H	560	0	0	0	0	
-563	-	-	0	5.91511	3	15	O	564	565	0	0	0	
-564	-	-	0	6.67371	3	15.5043	H	563	0	0	0	0	
-565	-	-	0	6.67371	3	14.4957	H	563	0	0	0	0	
-566	-	-	0	5.91511	3	18	O	567	568	0	0	0	
-567	-	-	0	6.67371	3	18.5043	H	566	0	0	0	0	
-568	-	-	0	6.67371	3	17.4957	H	566	0	0	0	0	
-569	-	-	0	5.91511	3	21	O	570	571	0	0	0	
-570	-	-	0	6.67371	3	21.5043	H	569	0	0	0	0	
-571	-	-	0	6.67371	3	20.4957	H	569	0	0	0	0	
-572	-	-	0	5.91511	3	24	O	573	574	0	0	0	
-573	-	-	0	6.67371	3	24.5043	H	572	0	0	0	0	
-574	-	-	0	6.67371	3	23.4957	H	572	0	0	0	0	
-575	-	-	0	5.91511	3	27	O	576	577	0	0	0	
-576	-	-	0	6.67371	3	27.5043	H	575	0	0	0	0	
-577	-	-	0	6.67371	3	26.4957	H	575	0	0	0	0	
-578	-	-	0	5.91511	6	0	O	579	0	0	0	0	
-579	-	-	0	6.67371	6	0.504284	H	578	0	0	0	0	
-580	-	-	0	5.91511	6	3	O	581	582	0	0	0	
-581	-	-	0	6.67371	6	3.50428	H	580	0	0	0	0	
-582	-	-	0	6.67371	6	2.49572	H	580	0	0	0	0	
-583	-	-	0	5.91511	6	15	O	584	585	0	0	0	
-584	-	-	0	6.67371	6	15.5043	H	583	0	0	0	0	
-585	-	-	0	6.67371	6	14.4957	H	583	0	0	0	0	
-586	-	-	0	5.91511	6	18	O	587	588	0	0	0	
-587	-	-	0	6.67371	6	18.5043	H	586	0	0	0	0	
-588	-	-	0	6.67371	6	17.4957	H	586	0	0	0	0	
-589	-	-	0	5.91511	6	21	O	590	591	0	0	0	
-590	-	-	0	6.67371	6	21.5043	H	589	0	0	0	0	
-591	-	-	0	6.67371	6	20.4957	H	589	0	0	0	0	
-592	-	-	0	5.91511	6	24	O	593	594	0	0	0	
-593	-	-	0	6.67371	6	24.5043	H	592	0	0	0	0	
-594	-	-	0	6.67371	6	23.4957	H	592	0	0	0	0	
-595	-	-	0	5.91511	6	27	O	596	597	0	0	0	
-596	-	-	0	6.67371	6	27.5043	H	595	0	0	0	0	
-597	-	-	0	6.67371	6	26.4957	H	595	0	0	0	0	
-598	-	-	0	5.91511	9	0	O	599	0	0	0	0	
-599	-	-	0	6.67371	9	0.504284	H	598	0	0	0	0	
-600	-	-	0	5.91511	9	3	O	601	602	0	0	0	
-601	-	-	0	6.67371	9	3.50428	H	600	0	0	0	0	
-602	-	-	0	6.67371	9	2.49572	H	600	0	0	0	0	
-603	-	-	0	5.91511	9	6	O	604	605	0	0	0	
-604	-	-	0	6.67371	9	6.50428	H	603	0	0	0	0	
-605	-	-	0	6.67371	9	5.49572	H	603	0	0	0	0	
-606	-	-	0	5.91511	9	9	O	607	608	0	0	0	
-607	-	-	0	6.67371	9	9.50428	H	606	0	0	0	0	
-608	-	-	0	6.67371	9	8.49572	H	606	0	0	0	0	
-609	-	-	0	5.91511	9	12	O	610	611	0	0	0	
-610	-	-	0	6.67371	9	12.5043	H	609	0	0	0	0	
-611	-	-	0	6.67371	9	11.4957	H	609	0	0	0	0	
-612	-	-	0	5.91511	9	15	O	613	614	0	0	0	
-613	-	-	0	6.67371	9	15.5043	H	612	0	0	0	0	
-614	-	-	0	6.67371	9	14.4957	H	612	0	0	0	0	
-615	-	-	0	5.91511	9	18	O	616	617	0	0	0	
-616	-	-	0	6.67371	9	18.5043	H	615	0	0	0	0	
-617	-	-	0	6.67371	9	17.4957	H	615	0	0	0	0	
-618	-	-	0	5.91511	9	21	O	619	620	0	0	0	
-619	-	-	0	6.67371	9	21.5043	H	618	0	0	0	0	
-620	-	-	0	6.67371	9	20.4957	H	618	0	0	0	0	
-621	-	-	0	5.91511	9	24	O	622	623	0	0	0	
-622	-	-	0	6.67371	9	24.5043	H	621	0	0	0	0	
-623	-	-	0	6.67371	9	23.4957	H	621	0	0	0	0	
-624	-	-	0	5.91511	9	27	O	625	626	0	0	0	
-625	-	-	0	6.67371	9	27.5043	H	624	0	0	0	0	
-626	-	-	0	6.67371	9	26.4957	H	624	0	0	0	0	
-627	-	-	0	5.91511	12	0	O	628	0	0	0	0	
-628	-	-	0	6.67371	12	0.504284	H	627	0	0	0	0	
-629	-	-	0	5.91511	12	3	O	630	631	0	0	0	
-630	-	-	0	6.67371	12	3.50428	H	629	0	0	0	0	
-631	-	-	0	6.67371	12	2.49572	H	629	0	0	0	0	
-632	-	-	0	5.91511	12	6	O	633	634	0	0	0	
-633	-	-	0	6.67371	12	6.50428	H	632	0	0	0	0	
-634	-	-	0	6.67371	12	5.49572	H	632	0	0	0	0	
-635	-	-	0	5.91511	12	9	O	636	637	0	0	0	
-636	-	-	0	6.67371	12	9.50428	H	635	0	0	0	0	
-637	-	-	0	6.67371	12	8.49572	H	635	0	0	0	0	
-638	-	-	0	5.91511	12	12	O	639	640	0	0	0	
-639	-	-	0	6.67371	12	12.5043	H	638	0	0	0	0	
-640	-	-	0	6.67371	12	11.4957	H	638	0	0	0	0	
-641	-	-	0	5.91511	12	15	O	642	643	0	0	0	
-642	-	-	0	6.67371	12	15.5043	H	641	0	0	0	0	
-643	-	-	0	6.67371	12	14.4957	H	641	0	0	0	0	
-644	-	-	0	5.91511	12	18	O	645	646	0	0	0	
-645	-	-	0	6.67371	12	18.5043	H	644	0	0	0	0	
-646	-	-	0	6.67371	12	17.4957	H	644	0	0	0	0	
-647	-	-	0	5.91511	12	21	O	648	649	0	0	0	
-648	-	-	0	6.67371	12	21.5043	H	647	0	0	0	0	
-649	-	-	0	6.67371	12	20.4957	H	647	0	0	0	0	
-650	-	-	0	5.91511	12	24	O	651	652	0	0	0	
-651	-	-	0	6.67371	12	24.5043	H	650	0	0	0	0	
-652	-	-	0	6.67371	12	23.4957	H	650	0	0	0	0	
-653	-	-	0	5.91511	12	27	O	654	655	0	0	0	
-654	-	-	0	6.67371	12	27.5043	H	653	0	0	0	0	
-655	-	-	0	6.67371	12	26.4957	H	653	0	0	0	0	
-656	-	-	0	5.91511	15	0	O	657	0	0	0	0	
-657	-	-	0	6.67371	15	0.504284	H	656	0	0	0	0	
-658	-	-	0	5.91511	15	3	O	659	660	0	0	0	
-659	-	-	0	6.67371	15	3.50428	H	658	0	0	0	0	
-660	-	-	0	6.67371	15	2.49572	H	658	0	0	0	0	
-661	-	-	0	5.91511	15	6	O	662	663	0	0	0	
-662	-	-	0	6.67371	15	6.50428	H	661	0	0	0	0	
-663	-	-	0	6.67371	15	5.49572	H	661	0	0	0	0	
-664	-	-	0	5.91511	15	9	O	665	666	0	0	0	
-665	-	-	0	6.67371	15	9.50428	H	664	0	0	0	0	
-666	-	-	0	6.67371	15	8.49572	H	664	0	0	0	0	
-667	-	-	0	5.91511	15	12	O	668	669	0	0	0	
-668	-	-	0	6.67371	15	12.5043	H	667	0	0	0	0	
-669	-	-	0	6.67371	15	11.4957	H	667	0	0	0	0	
-670	-	-	0	5.91511	15	15	O	671	672	0	0	0	
-671	-	-	0	6.67371	15	15.5043	H	670	0	0	0	0	
-672	-	-	0	6.67371	15	14.4957	H	670	0	0	0	0	
-673	-	-	0	5.91511	15	18	O	674	675	0	0	0	
-674	-	-	0	6.67371	15	18.5043	H	673	0	0	0	0	
-675	-	-	0	6.67371	15	17.4957	H	673	0	0	0	0	
-676	-	-	0	5.91511	15	21	O	677	678	0	0	0	
-677	-	-	0	6.67371	15	21.5043	H	676	0	0	0	0	
-678	-	-	0	6.67371	15	20.4957	H	676	0	0	0	0	
-679	-	-	0	5.91511	15	24	O	680	681	0	0	0	
-680	-	-	0	6.67371	15	24.5043	H	679	0	0	0	0	
-681	-	-	0	6.67371	15	23.4957	H	679	0	0	0	0	
-682	-	-	0	5.91511	15	27	O	683	684	0	0	0	
-683	-	-	0	6.67371	15	27.5043	H	682	0	0	0	0	
-684	-	-	0	6.67371	15	26.4957	H	682	0	0	0	0	
-685	-	-	0	5.91511	18	0	O	686	0	0	0	0	
-686	-	-	0	6.67371	18	0.504284	H	685	0	0	0	0	
-687	-	-	0	5.91511	18	3	O	688	689	0	0	0	
-688	-	-	0	6.67371	18	3.50428	H	687	0	0	0	0	
-689	-	-	0	6.67371	18	2.49572	H	687	0	0	0	0	
-690	-	-	0	5.91511	18	6	O	691	692	0	0	0	
-691	-	-	0	6.67371	18	6.50428	H	690	0	0	0	0	
-692	-	-	0	6.67371	18	5.49572	H	690	0	0	0	0	
-693	-	-	0	5.91511	18	9	O	694	695	0	0	0	
-694	-	-	0	6.67371	18	9.50428	H	693	0	0	0	0	
-695	-	-	0	6.67371	18	8.49572	H	693	0	0	0	0	
-696	-	-	0	5.91511	18	12	O	697	698	0	0	0	
-697	-	-	0	6.67371	18	12.5043	H	696	0	0	0	0	
-698	-	-	0	6.67371	18	11.4957	H	696	0	0	0	0	
-699	-	-	0	5.91511	18	15	O	700	701	0	0	0	
-700	-	-	0	6.67371	18	15.5043	H	699	0	0	0	0	
-701	-	-	0	6.67371	18	14.4957	H	699	0	0	0	0	
-702	-	-	0	5.91511	18	18	O	703	704	0	0	0	
-703	-	-	0	6.67371	18	18.5043	H	702	0	0	0	0	
-704	-	-	0	6.67371	18	17.4957	H	702	0	0	0	0	
-705	-	-	0	5.91511	18	21	O	706	707	0	0	0	
-706	-	-	0	6.67371	18	21.5043	H	705	0	0	0	0	
-707	-	-	0	6.67371	18	20.4957	H	705	0	0	0	0	
-708	-	-	0	5.91511	18	24	O	709	710	0	0	0	
-709	-	-	0	6.67371	18	24.5043	H	708	0	0	0	0	
-710	-	-	0	6.67371	18	23.4957	H	708	0	0	0	0	
-711	-	-	0	5.91511	18	27	O	712	713	0	0	0	
-712	-	-	0	6.67371	18	27.5043	H	711	0	0	0	0	
-713	-	-	0	6.67371	18	26.4957	H	711	0	0	0	0	
-714	-	-	0	5.91511	21	0	O	715	0	0	0	0	
-715	-	-	0	6.67371	21	0.504284	H	714	0	0	0	0	
-716	-	-	0	5.91511	21	3	O	717	718	0	0	0	
-717	-	-	0	6.67371	21	3.50428	H	716	0	0	0	0	
-718	-	-	0	6.67371	21	2.49572	H	716	0	0	0	0	
-719	-	-	0	5.91511	21	6	O	720	721	0	0	0	
-720	-	-	0	6.67371	21	6.50428	H	719	0	0	0	0	
-721	-	-	0	6.67371	21	5.49572	H	719	0	0	0	0	
-722	-	-	0	5.91511	21	9	O	723	724	0	0	0	
-723	-	-	0	6.67371	21	9.50428	H	722	0	0	0	0	
-724	-	-	0	6.67371	21	8.49572	H	722	0	0	0	0	
-725	-	-	0	5.91511	21	12	O	726	727	0	0	0	
-726	-	-	0	6.67371	21	12.5043	H	725	0	0	0	0	
-727	-	-	0	6.67371	21	11.4957	H	725	0	0	0	0	
-728	-	-	0	5.91511	21	15	O	729	730	0	0	0	
-729	-	-	0	6.67371	21	15.5043	H	728	0	0	0	0	
-730	-	-	0	6.67371	21	14.4957	H	728	0	0	0	0	
-731	-	-	0	5.91511	21	18	O	732	733	0	0	0	
-732	-	-	0	6.67371	21	18.5043	H	731	0	0	0	0	
-733	-	-	0	6.67371	21	17.4957	H	731	0	0	0	0	
-734	-	-	0	5.91511	21	21	O	735	736	0	0	0	
-735	-	-	0	6.67371	21	21.5043	H	734	0	0	0	0	
-736	-	-	0	6.67371	21	20.4957	H	734	0	0	0	0	
-737	-	-	0	5.91511	21	24	O	738	739	0	0	0	
-738	-	-	0	6.67371	21	24.5043	H	737	0	0	0	0	
-739	-	-	0	6.67371	21	23.4957	H	737	0	0	0	0	
-740	-	-	0	5.91511	21	27	O	741	742	0	0	0	
-741	-	-	0	6.67371	21	27.5043	H	740	0	0	0	0	
-742	-	-	0	6.67371	21	26.4957	H	740	0	0	0	0	
-743	-	-	0	5.91511	24	0	O	744	0	0	0	0	
-744	-	-	0	6.67371	24	0.504284	H	743	0	0	0	0	
-745	-	-	0	5.91511	24	3	O	746	747	0	0	0	
-746	-	-	0	6.67371	24	3.50428	H	745	0	0	0	0	
-747	-	-	0	6.67371	24	2.49572	H	745	0	0	0	0	
-748	-	-	0	5.91511	24	6	O	749	750	0	0	0	
-749	-	-	0	6.67371	24	6.50428	H	748	0	0	0	0	
-750	-	-	0	6.67371	24	5.49572	H	748	0	0	0	0	
-751	-	-	0	5.91511	24	9	O	752	753	0	0	0	
-752	-	-	0	6.67371	24	9.50428	H	751	0	0	0	0	
-753	-	-	0	6.67371	24	8.49572	H	751	0	0	0	0	
-754	-	-	0	5.91511	24	12	O	755	756	0	0	0	
-755	-	-	0	6.67371	24	12.5043	H	754	0	0	0	0	
-756	-	-	0	6.67371	24	11.4957	H	754	0	0	0	0	
-757	-	-	0	5.91511	24	15	O	758	759	0	0	0	
-758	-	-	0	6.67371	24	15.5043	H	757	0	0	0	0	
-759	-	-	0	6.67371	24	14.4957	H	757	0	0	0	0	
-760	-	-	0	5.91511	24	18	O	761	762	0	0	0	
-761	-	-	0	6.67371	24	18.5043	H	760	0	0	0	0	
-762	-	-	0	6.67371	24	17.4957	H	760	0	0	0	0	
-763	-	-	0	5.91511	24	21	O	764	765	0	0	0	
-764	-	-	0	6.67371	24	21.5043	H	763	0	0	0	0	
-765	-	-	0	6.67371	24	20.4957	H	763	0	0	0	0	
-766	-	-	0	5.91511	24	24	O	767	768	0	0	0	
-767	-	-	0	6.67371	24	24.5043	H	766	0	0	0	0	
-768	-	-	0	6.67371	24	23.4957	H	766	0	0	0	0	
-769	-	-	0	5.91511	24	27	O	770	771	0	0	0	
-770	-	-	0	6.67371	24	27.5043	H	769	0	0	0	0	
-771	-	-	0	6.67371	24	26.4957	H	769	0	0	0	0	
-772	-	-	0	5.91511	27	0	O	773	0	0	0	0	
-773	-	-	0	6.67371	27	0.504284	H	772	0	0	0	0	
-774	-	-	0	5.91511	27	3	O	775	776	0	0	0	
-775	-	-	0	6.67371	27	3.50428	H	774	0	0	0	0	
-776	-	-	0	6.67371	27	2.49572	H	774	0	0	0	0	
-777	-	-	0	5.91511	27	6	O	778	779	0	0	0	
-778	-	-	0	6.67371	27	6.50428	H	777	0	0	0	0	
-779	-	-	0	6.67371	27	5.49572	H	777	0	0	0	0	
-780	-	-	0	5.91511	27	9	O	781	782	0	0	0	
-781	-	-	0	6.67371	27	9.50428	H	780	0	0	0	0	
-782	-	-	0	6.67371	27	8.49572	H	780	0	0	0	0	
-783	-	-	0	5.91511	27	12	O	784	785	0	0	0	
-784	-	-	0	6.67371	27	12.5043	H	783	0	0	0	0	
-785	-	-	0	6.67371	27	11.4957	H	783	0	0	0	0	
-786	-	-	0	5.91511	27	15	O	787	788	0	0	0	
-787	-	-	0	6.67371	27	15.5043	H	786	0	0	0	0	
-788	-	-	0	6.67371	27	14.4957	H	786	0	0	0	0	
-789	-	-	0	5.91511	27	18	O	790	791	0	0	0	
-790	-	-	0	6.67371	27	18.5043	H	789	0	0	0	0	
-791	-	-	0	6.67371	27	17.4957	H	789	0	0	0	0	
-792	-	-	0	5.91511	27	21	O	793	794	0	0	0	
-793	-	-	0	6.67371	27	21.5043	H	792	0	0	0	0	
-794	-	-	0	6.67371	27	20.4957	H	792	0	0	0	0	
-795	-	-	0	5.91511	27	24	O	796	797	0	0	0	
-796	-	-	0	6.67371	27	24.5043	H	795	0	0	0	0	
-797	-	-	0	6.67371	27	23.4957	H	795	0	0	0	0	
-798	-	-	0	5.91511	27	27	O	799	800	0	0	0	
-799	-	-	0	6.67371	27	27.5043	H	798	0	0	0	0	
-800	-	-	0	6.67371	27	26.4957	H	798	0	0	0	0	
-801	-	-	0	8.91511	0	0	O	802	0	0	0	0	
-802	-	-	0	9.67371	0	0.504284	H	801	0	0	0	0	
-803	-	-	0	8.91511	0	3	O	804	805	0	0	0	
-804	-	-	0	9.67371	0	3.50428	H	803	0	0	0	0	
-805	-	-	0	9.67371	0	2.49572	H	803	0	0	0	0	
-806	-	-	0	8.91511	0	6	O	807	808	0	0	0	
-807	-	-	0	9.67371	0	6.50428	H	806	0	0	0	0	
-808	-	-	0	9.67371	0	5.49572	H	806	0	0	0	0	
-809	-	-	0	8.91511	0	9	O	810	811	0	0	0	
-810	-	-	0	9.67371	0	9.50428	H	809	0	0	0	0	
-811	-	-	0	9.67371	0	8.49572	H	809	0	0	0	0	
-812	-	-	0	8.91511	0	12	O	813	814	0	0	0	
-813	-	-	0	9.67371	0	12.5043	H	812	0	0	0	0	
-814	-	-	0	9.67371	0	11.4957	H	812	0	0	0	0	
-815	-	-	0	8.91511	0	15	O	816	817	0	0	0	
-816	-	-	0	9.67371	0	15.5043	H	815	0	0	0	0	
-817	-	-	0	9.67371	0	14.4957	H	815	0	0	0	0	
-818	-	-	0	8.91511	0	18	O	819	820	0	0	0	
-819	-	-	0	9.67371	0	18.5043	H	818	0	0	0	0	
-820	-	-	0	9.67371	0	17.4957	H	818	0	0	0	0	
-821	-	-	0	8.91511	0	21	O	822	823	0	0	0	
-822	-	-	0	9.67371	0	21.5043	H	821	0	0	0	0	
-823	-	-	0	9.67371	0	20.4957	H	821	0	0	0	0	
-824	-	-	0	8.91511	0	24	O	825	826	0	0	0	
-825	-	-	0	9.67371	0	24.5043	H	824	0	0	0	0	
-826	-	-	0	9.67371	0	23.4957	H	824	0	0	0	0	
-827	-	-	0	8.91511	0	27	O	828	829	0	0	0	
-828	-	-	0	9.67371	0	27.5043	H	827	0	0	0	0	
-829	-	-	0	9.67371	0	26.4957	H	827	0	0	0	0	
-830	-	-	0	8.91511	3	0	O	831	0	0	0	0	
-831	-	-	0	9.67371	3	0.504284	H	830	0	0	0	0	
-832	-	-	0	8.91511	3	3	O	833	834	0	0	0	
-833	-	-	0	9.67371	3	3.50428	H	832	0	0	0	0	
-834	-	-	0	9.67371	3	2.49572	H	832	0	0	0	0	
-835	-	-	0	8.91511	3	6	O	836	837	0	0	0	
-836	-	-	0	9.67371	3	6.50428	H	835	0	0	0	0	
-837	-	-	0	9.67371	3	5.49572	H	835	0	0	0	0	
-838	-	-	0	8.91511	3	9	O	839	840	0	0	0	
-839	-	-	0	9.67371	3	9.50428	H	838	0	0	0	0	
-840	-	-	0	9.67371	3	8.49572	H	838	0	0	0	0	
-841	-	-	0	8.91511	3	12	O	842	843	0	0	0	
-842	-	-	0	9.67371	3	12.5043	H	841	0	0	0	0	
-843	-	-	0	9.67371	3	11.4957	H	841	0	0	0	0	
-844	-	-	0	8.91511	3	15	O	845	846	0	0	0	
-845	-	-	0	9.67371	3	15.5043	H	844	0	0	0	0	
-846	-	-	0	9.67371	3	14.4957	H	844	0	0	0	0	
-847	-	-	0	8.91511	3	18	O	848	849	0	0	0	
-848	-	-	0	9.67371	3	18.5043	H	847	0	0	0	0	
-849	-	-	0	9.67371	3	17.4957	H	847	0	0	0	0	
-850	-	-	0	8.91511	3	21	O	851	852	0	0	0	
-851	-	-	0	9.67371	3	21.5043	H	850	0	0	0	0	
-852	-	-	0	9.67371	3	20.4957	H	850	0	0	0	0	
-853	-	-	0	8.91511	3	24	O	854	855	0	0	0	
-854	-	-	0	9.67371	3	24.5043	H	853	0	0	0	0	
-855	-	-	0	9.67371	3	23.4957	H	853	0	0	0	0	
-856	-	-	0	8.91511	3	27	O	857	858	0	0	0	
-857	-	-	0	9.67371	3	27.5043	H	856	0	0	0	0	
-858	-	-	0	9.67371	3	26.4957	H	856	0	0	0	0	
-859	-	-	0	8.91511	6	0	O	860	0	0	0	0	
-860	-	-	0	9.67371	6	0.504284	H	859	0	0	0	0	
-861	-	-	0	8.91511	6	3	O	862	863	0	0	0	
-862	-	-	0	9.67371	6	3.50428	H	861	0	0	0	0	
-863	-	-	0	9.67371	6	2.49572	H	861	0	0	0	0	
-864	-	-	0	8.91511	6	6	O	865	866	0	0	0	
-865	-	-	0	9.67371	6	6.50428	H	864	0	0	0	0	
-866	-	-	0	9.67371	6	5.49572	H	864	0	0	0	0	
-867	-	-	0	8.91511	6	15	O	868	869	0	0	0	
-868	-	-	0	9.67371	6	15.5043	H	867	0	0	0	0	
-869	-	-	0	9.67371	6	14.4957	H	867	0	0	0	0	
-870	-	-	0	8.91511	6	18	O	871	872	0	0	0	
-871	-	-	0	9.67371	6	18.5043	H	870	0	0	0	0	
-872	-	-	0	9.67371	6	17.4957	H	870	0	0	0	0	
-873	-	-	0	8.91511	6	21	O	874	875	0	0	0	
-874	-	-	0	9.67371	6	21.5043	H	873	0	0	0	0	
-875	-	-	0	9.67371	6	20.4957	H	873	0	0	0	0	
-876	-	-	0	8.91511	6	24	O	877	878	0	0	0	
-877	-	-	0	9.67371	6	24.5043	H	876	0	0	0	0	
-878	-	-	0	9.67371	6	23.4957	H	876	0	0	0	0	
-879	-	-	0	8.91511	6	27	O	880	881	0	0	0	
-880	-	-	0	9.67371	6	27.5043	H	879	0	0	0	0	
-881	-	-	0	9.67371	6	26.4957	H	879	0	0	0	0	
-882	-	-	0	8.91511	9	0	O	883	0	0	0	0	
-883	-	-	0	9.67371	9	0.504284	H	882	0	0	0	0	
-884	-	-	0	8.91511	9	3	O	885	886	0	0	0	
-885	-	-	0	9.67371	9	3.50428	H	884	0	0	0	0	
-886	-	-	0	9.67371	9	2.49572	H	884	0	0	0	0	
-887	-	-	0	8.91511	9	6	O	888	889	0	0	0	
-888	-	-	0	9.67371	9	6.50428	H	887	0	0	0	0	
-889	-	-	0	9.67371	9	5.49572	H	887	0	0	0	0	
-890	-	-	0	8.91511	9	15	O	891	892	0	0	0	
-891	-	-	0	9.67371	9	15.5043	H	890	0	0	0	0	
-892	-	-	0	9.67371	9	14.4957	H	890	0	0	0	0	
-893	-	-	0	8.91511	9	18	O	894	895	0	0	0	
-894	-	-	0	9.67371	9	18.5043	H	893	0	0	0	0	
-895	-	-	0	9.67371	9	17.4957	H	893	0	0	0	0	
-896	-	-	0	8.91511	9	21	O	897	898	0	0	0	
-897	-	-	0	9.67371	9	21.5043	H	896	0	0	0	0	
-898	-	-	0	9.67371	9	20.4957	H	896	0	0	0	0	
-899	-	-	0	8.91511	9	24	O	900	901	0	0	0	
-900	-	-	0	9.67371	9	24.5043	H	899	0	0	0	0	
-901	-	-	0	9.67371	9	23.4957	H	899	0	0	0	0	
-902	-	-	0	8.91511	9	27	O	903	904	0	0	0	
-903	-	-	0	9.67371	9	27.5043	H	902	0	0	0	0	
-904	-	-	0	9.67371	9	26.4957	H	902	0	0	0	0	
-905	-	-	0	8.91511	12	0	O	906	0	0	0	0	
-906	-	-	0	9.67371	12	0.504284	H	905	0	0	0	0	
-907	-	-	0	8.91511	12	3	O	908	909	0	0	0	
-908	-	-	0	9.67371	12	3.50428	H	907	0	0	0	0	
-909	-	-	0	9.67371	12	2.49572	H	907	0	0	0	0	
-910	-	-	0	8.91511	12	6	O	911	912	0	0	0	
-911	-	-	0	9.67371	12	6.50428	H	910	0	0	0	0	
-912	-	-	0	9.67371	12	5.49572	H	910	0	0	0	0	
-913	-	-	0	8.91511	12	15	O	914	915	0	0	0	
-914	-	-	0	9.67371	12	15.5043	H	913	0	0	0	0	
-915	-	-	0	9.67371	12	14.4957	H	913	0	0	0	0	
-916	-	-	0	8.91511	12	18	O	917	918	0	0	0	
-917	-	-	0	9.67371	12	18.5043	H	916	0	0	0	0	
-918	-	-	0	9.67371	12	17.4957	H	916	0	0	0	0	
-919	-	-	0	8.91511	12	21	O	920	921	0	0	0	
-920	-	-	0	9.67371	12	21.5043	H	919	0	0	0	0	
-921	-	-	0	9.67371	12	20.4957	H	919	0	0	0	0	
-922	-	-	0	8.91511	12	24	O	923	924	0	0	0	
-923	-	-	0	9.67371	12	24.5043	H	922	0	0	0	0	
-924	-	-	0	9.67371	12	23.4957	H	922	0	0	0	0	
-925	-	-	0	8.91511	12	27	O	926	927	0	0	0	
-926	-	-	0	9.67371	12	27.5043	H	925	0	0	0	0	
-927	-	-	0	9.67371	12	26.4957	H	925	0	0	0	0	
-928	-	-	0	8.91511	15	0	O	929	0	0	0	0	
-929	-	-	0	9.67371	15	0.504284	H	928	0	0	0	0	
-930	-	-	0	8.91511	15	3	O	931	932	0	0	0	
-931	-	-	0	9.67371	15	3.50428	H	930	0	0	0	0	
-932	-	-	0	9.67371	15	2.49572	H	930	0	0	0	0	
-933	-	-	0	8.91511	15	6	O	934	935	0	0	0	
-934	-	-	0	9.67371	15	6.50428	H	933	0	0	0	0	
-935	-	-	0	9.67371	15	5.49572	H	933	0	0	0	0	
-936	-	-	0	8.91511	15	9	O	937	938	0	0	0	
-937	-	-	0	9.67371	15	9.50428	H	936	0	0	0	0	
-938	-	-	0	9.67371	15	8.49572	H	936	0	0	0	0	
-939	-	-	0	8.91511	15	12	O	940	941	0	0	0	
-940	-	-	0	9.67371	15	12.5043	H	939	0	0	0	0	
-941	-	-	0	9.67371	15	11.4957	H	939	0	0	0	0	
-942	-	-	0	8.91511	15	15	O	943	944	0	0	0	
-943	-	-	0	9.67371	15	15.5043	H	942	0	0	0	0	
-944	-	-	0	9.67371	15	14.4957	H	942	0	0	0	0	
-945	-	-	0	8.91511	15	18	O	946	947	0	0	0	
-946	-	-	0	9.67371	15	18.5043	H	945	0	0	0	0	
-947	-	-	0	9.67371	15	17.4957	H	945	0	0	0	0	
-948	-	-	0	8.91511	15	21	O	949	950	0	0	0	
-949	-	-	0	9.67371	15	21.5043	H	948	0	0	0	0	
-950	-	-	0	9.67371	15	20.4957	H	948	0	0	0	0	
-951	-	-	0	8.91511	15	24	O	952	953	0	0	0	
-952	-	-	0	9.67371	15	24.5043	H	951	0	0	0	0	
-953	-	-	0	9.67371	15	23.4957	H	951	0	0	0	0	
-954	-	-	0	8.91511	15	27	O	955	956	0	0	0	
-955	-	-	0	9.67371	15	27.5043	H	954	0	0	0	0	
-956	-	-	0	9.67371	15	26.4957	H	954	0	0	0	0	
-957	-	-	0	8.91511	18	0	O	958	0	0	0	0	
-958	-	-	0	9.67371	18	0.504284	H	957	0	0	0	0	
-959	-	-	0	8.91511	18	3	O	960	961	0	0	0	
-960	-	-	0	9.67371	18	3.50428	H	959	0	0	0	0	
-961	-	-	0	9.67371	18	2.49572	H	959	0	0	0	0	
-962	-	-	0	8.91511	18	6	O	963	964	0	0	0	
-963	-	-	0	9.67371	18	6.50428	H	962	0	0	0	0	
-964	-	-	0	9.67371	18	5.49572	H	962	0	0	0	0	
-965	-	-	0	8.91511	18	9	O	966	967	0	0	0	
-966	-	-	0	9.67371	18	9.50428	H	965	0	0	0	0	
-967	-	-	0	9.67371	18	8.49572	H	965	0	0	0	0	
-968	-	-	0	8.91511	18	12	O	969	970	0	0	0	
-969	-	-	0	9.67371	18	12.5043	H	968	0	0	0	0	
-970	-	-	0	9.67371	18	11.4957	H	968	0	0	0	0	
-971	-	-	0	8.91511	18	15	O	972	973	0	0	0	
-972	-	-	0	9.67371	18	15.5043	H	971	0	0	0	0	
-973	-	-	0	9.67371	18	14.4957	H	971	0	0	0	0	
-974	-	-	0	8.91511	18	18	O	975	976	0	0	0	
-975	-	-	0	9.67371	18	18.5043	H	974	0	0	0	0	
-976	-	-	0	9.67371	18	17.4957	H	974	0	0	0	0	
-977	-	-	0	8.91511	18	21	O	978	979	0	0	0	
-978	-	-	0	9.67371	18	21.5043	H	977	0	0	0	0	
-979	-	-	0	9.67371	18	20.4957	H	977	0	0	0	0	
-980	-	-	0	8.91511	18	24	O	981	982	0	0	0	
-981	-	-	0	9.67371	18	24.5043	H	980	0	0	0	0	
-982	-	-	0	9.67371	18	23.4957	H	980	0	0	0	0	
-983	-	-	0	8.91511	18	27	O	984	985	0	0	0	
-984	-	-	0	9.67371	18	27.5043	H	983	0	0	0	0	
-985	-	-	0	9.67371	18	26.4957	H	983	0	0	0	0	
-986	-	-	0	8.91511	21	0	O	987	0	0	0	0	
-987	-	-	0	9.67371	21	0.504284	H	986	0	0	0	0	
-988	-	-	0	8.91511	21	3	O	989	990	0	0	0	
-989	-	-	0	9.67371	21	3.50428	H	988	0	0	0	0	
-990	-	-	0	9.67371	21	2.49572	H	988	0	0	0	0	
-991	-	-	0	8.91511	21	6	O	992	993	0	0	0	
-992	-	-	0	9.67371	21	6.50428	H	991	0	0	0	0	
-993	-	-	0	9.67371	21	5.49572	H	991	0	0	0	0	
-994	-	-	0	8.91511	21	9	O	995	996	0	0	0	
-995	-	-	0	9.67371	21	9.50428	H	994	0	0	0	0	
-996	-	-	0	9.67371	21	8.49572	H	994	0	0	0	0	
-997	-	-	0	8.91511	21	12	O	998	999	0	0	0	
-998	-	-	0	9.67371	21	12.5043	H	997	0	0	0	0	
-999	-	-	0	9.67371	21	11.4957	H	997	0	0	0	0	
-1000	-	-	0	8.91511	21	15	O	1001	1002	0	0	0	
-1001	-	-	0	9.67371	21	15.5043	H	1000	0	0	0	0	
-1002	-	-	0	9.67371	21	14.4957	H	1000	0	0	0	0	
-1003	-	-	0	8.91511	21	18	O	1004	1005	0	0	0	
-1004	-	-	0	9.67371	21	18.5043	H	1003	0	0	0	0	
-1005	-	-	0	9.67371	21	17.4957	H	1003	0	0	0	0	
-1006	-	-	0	8.91511	21	21	O	1007	1008	0	0	0	
-1007	-	-	0	9.67371	21	21.5043	H	1006	0	0	0	0	
-1008	-	-	0	9.67371	21	20.4957	H	1006	0	0	0	0	
-1009	-	-	0	8.91511	21	24	O	1010	1011	0	0	0	
-1010	-	-	0	9.67371	21	24.5043	H	1009	0	0	0	0	
-1011	-	-	0	9.67371	21	23.4957	H	1009	0	0	0	0	
-1012	-	-	0	8.91511	21	27	O	1013	1014	0	0	0	
-1013	-	-	0	9.67371	21	27.5043	H	1012	0	0	0	0	
-1014	-	-	0	9.67371	21	26.4957	H	1012	0	0	0	0	
-1015	-	-	0	8.91511	24	0	O	1016	0	0	0	0	
-1016	-	-	0	9.67371	24	0.504284	H	1015	0	0	0	0	
-1017	-	-	0	8.91511	24	3	O	1018	1019	0	0	0	
-1018	-	-	0	9.67371	24	3.50428	H	1017	0	0	0	0	
-1019	-	-	0	9.67371	24	2.49572	H	1017	0	0	0	0	
-1020	-	-	0	8.91511	24	6	O	1021	1022	0	0	0	
-1021	-	-	0	9.67371	24	6.50428	H	1020	0	0	0	0	
-1022	-	-	0	9.67371	24	5.49572	H	1020	0	0	0	0	
-1023	-	-	0	8.91511	24	9	O	1024	1025	0	0	0	
-1024	-	-	0	9.67371	24	9.50428	H	1023	0	0	0	0	
-1025	-	-	0	9.67371	24	8.49572	H	1023	0	0	0	0	
-1026	-	-	0	8.91511	24	12	O	1027	1028	0	0	0	
-1027	-	-	0	9.67371	24	12.5043	H	1026	0	0	0	0	
-1028	-	-	0	9.67371	24	11.4957	H	1026	0	0	0	0	
-1029	-	-	0	8.91511	24	15	O	1030	1031	0	0	0	
-1030	-	-	0	9.67371	24	15.5043	H	1029	0	0	0	0	
-1031	-	-	0	9.67371	24	14.4957	H	1029	0	0	0	0	
-1032	-	-	0	8.91511	24	18	O	1033	1034	0	0	0	
-1033	-	-	0	9.67371	24	18.5043	H	1032	0	0	0	0	
-1034	-	-	0	9.67371	24	17.4957	H	1032	0	0	0	0	
-1035	-	-	0	8.91511	24	21	O	1036	1037	0	0	0	
-1036	-	-	0	9.67371	24	21.5043	H	1035	0	0	0	0	
-1037	-	-	0	9.67371	24	20.4957	H	1035	0	0	0	0	
-1038	-	-	0	8.91511	24	24	O	1039	1040	0	0	0	
-1039	-	-	0	9.67371	24	24.5043	H	1038	0	0	0	0	
-1040	-	-	0	9.67371	24	23.4957	H	1038	0	0	0	0	
-1041	-	-	0	8.91511	24	27	O	1042	1043	0	0	0	
-1042	-	-	0	9.67371	24	27.5043	H	1041	0	0	0	0	
-1043	-	-	0	9.67371	24	26.4957	H	1041	0	0	0	0	
-1044	-	-	0	8.91511	27	0	O	1045	0	0	0	0	
-1045	-	-	0	9.67371	27	0.504284	H	1044	0	0	0	0	
-1046	-	-	0	8.91511	27	3	O	1047	1048	0	0	0	
-1047	-	-	0	9.67371	27	3.50428	H	1046	0	0	0	0	
-1048	-	-	0	9.67371	27	2.49572	H	1046	0	0	0	0	
-1049	-	-	0	8.91511	27	6	O	1050	1051	0	0	0	
-1050	-	-	0	9.67371	27	6.50428	H	1049	0	0	0	0	
-1051	-	-	0	9.67371	27	5.49572	H	1049	0	0	0	0	
-1052	-	-	0	8.91511	27	9	O	1053	1054	0	0	0	
-1053	-	-	0	9.67371	27	9.50428	H	1052	0	0	0	0	
-1054	-	-	0	9.67371	27	8.49572	H	1052	0	0	0	0	
-1055	-	-	0	8.91511	27	12	O	1056	1057	0	0	0	
-1056	-	-	0	9.67371	27	12.5043	H	1055	0	0	0	0	
-1057	-	-	0	9.67371	27	11.4957	H	1055	0	0	0	0	
-1058	-	-	0	8.91511	27	15	O	1059	1060	0	0	0	
-1059	-	-	0	9.67371	27	15.5043	H	1058	0	0	0	0	
-1060	-	-	0	9.67371	27	14.4957	H	1058	0	0	0	0	
-1061	-	-	0	8.91511	27	18	O	1062	1063	0	0	0	
-1062	-	-	0	9.67371	27	18.5043	H	1061	0	0	0	0	
-1063	-	-	0	9.67371	27	17.4957	H	1061	0	0	0	0	
-1064	-	-	0	8.91511	27	21	O	1065	1066	0	0	0	
-1065	-	-	0	9.67371	27	21.5043	H	1064	0	0	0	0	
-1066	-	-	0	9.67371	27	20.4957	H	1064	0	0	0	0	
-1067	-	-	0	8.91511	27	24	O	1068	1069	0	0	0	
-1068	-	-	0	9.67371	27	24.5043	H	1067	0	0	0	0	
-1069	-	-	0	9.67371	27	23.4957	H	1067	0	0	0	0	
-1070	-	-	0	8.91511	27	27	O	1071	1072	0	0	0	
-1071	-	-	0	9.67371	27	27.5043	H	1070	0	0	0	0	
-1072	-	-	0	9.67371	27	26.4957	H	1070	0	0	0	0	
-1073	-	-	0	11.9151	0	0	O	1074	0	0	0	0	
-1074	-	-	0	12.6737	0	0.504284	H	1073	0	0	0	0	
-1075	-	-	0	11.9151	0	3	O	1076	1077	0	0	0	
-1076	-	-	0	12.6737	0	3.50428	H	1075	0	0	0	0	
-1077	-	-	0	12.6737	0	2.49572	H	1075	0	0	0	0	
-1078	-	-	0	11.9151	0	6	O	1079	1080	0	0	0	
-1079	-	-	0	12.6737	0	6.50428	H	1078	0	0	0	0	
-1080	-	-	0	12.6737	0	5.49572	H	1078	0	0	0	0	
-1081	-	-	0	11.9151	0	9	O	1082	1083	0	0	0	
-1082	-	-	0	12.6737	0	9.50428	H	1081	0	0	0	0	
-1083	-	-	0	12.6737	0	8.49572	H	1081	0	0	0	0	
-1084	-	-	0	11.9151	0	12	O	1085	1086	0	0	0	
-1085	-	-	0	12.6737	0	12.5043	H	1084	0	0	0	0	
-1086	-	-	0	12.6737	0	11.4957	H	1084	0	0	0	0	
-1087	-	-	0	11.9151	0	15	O	1088	1089	0	0	0	
-1088	-	-	0	12.6737	0	15.5043	H	1087	0	0	0	0	
-1089	-	-	0	12.6737	0	14.4957	H	1087	0	0	0	0	
-1090	-	-	0	11.9151	0	18	O	1091	1092	0	0	0	
-1091	-	-	0	12.6737	0	18.5043	H	1090	0	0	0	0	
-1092	-	-	0	12.6737	0	17.4957	H	1090	0	0	0	0	
-1093	-	-	0	11.9151	0	21	O	1094	1095	0	0	0	
-1094	-	-	0	12.6737	0	21.5043	H	1093	0	0	0	0	
-1095	-	-	0	12.6737	0	20.4957	H	1093	0	0	0	0	
-1096	-	-	0	11.9151	0	24	O	1097	1098	0	0	0	
-1097	-	-	0	12.6737	0	24.5043	H	1096	0	0	0	0	
-1098	-	-	0	12.6737	0	23.4957	H	1096	0	0	0	0	
-1099	-	-	0	11.9151	0	27	O	1100	1101	0	0	0	
-1100	-	-	0	12.6737	0	27.5043	H	1099	0	0	0	0	
-1101	-	-	0	12.6737	0	26.4957	H	1099	0	0	0	0	
-1102	-	-	0	11.9151	3	0	O	1103	0	0	0	0	
-1103	-	-	0	12.6737	3	0.504284	H	1102	0	0	0	0	
-1104	-	-	0	11.9151	3	3	O	1105	1106	0	0	0	
-1105	-	-	0	12.6737	3	3.50428	H	1104	0	0	0	0	
-1106	-	-	0	12.6737	3	2.49572	H	1104	0	0	0	0	
-1107	-	-	0	11.9151	3	6	O	1108	1109	0	0	0	
-1108	-	-	0	12.6737	3	6.50428	H	1107	0	0	0	0	
-1109	-	-	0	12.6737	3	5.49572	H	1107	0	0	0	0	
-1110	-	-	0	11.9151	3	9	O	1111	1112	0	0	0	
-1111	-	-	0	12.6737	3	9.50428	H	1110	0	0	0	0	
-1112	-	-	0	12.6737	3	8.49572	H	1110	0	0	0	0	
-1113	-	-	0	11.9151	3	12	O	1114	1115	0	0	0	
-1114	-	-	0	12.6737	3	12.5043	H	1113	0	0	0	0	
-1115	-	-	0	12.6737	3	11.4957	H	1113	0	0	0	0	
-1116	-	-	0	11.9151	3	15	O	1117	1118	0	0	0	
-1117	-	-	0	12.6737	3	15.5043	H	1116	0	0	0	0	
-1118	-	-	0	12.6737	3	14.4957	H	1116	0	0	0	0	
-1119	-	-	0	11.9151	3	18	O	1120	1121	0	0	0	
-1120	-	-	0	12.6737	3	18.5043	H	1119	0	0	0	0	
-1121	-	-	0	12.6737	3	17.4957	H	1119	0	0	0	0	
-1122	-	-	0	11.9151	3	21	O	1123	1124	0	0	0	
-1123	-	-	0	12.6737	3	21.5043	H	1122	0	0	0	0	
-1124	-	-	0	12.6737	3	20.4957	H	1122	0	0	0	0	
-1125	-	-	0	11.9151	3	24	O	1126	1127	0	0	0	
-1126	-	-	0	12.6737	3	24.5043	H	1125	0	0	0	0	
-1127	-	-	0	12.6737	3	23.4957	H	1125	0	0	0	0	
-1128	-	-	0	11.9151	3	27	O	1129	1130	0	0	0	
-1129	-	-	0	12.6737	3	27.5043	H	1128	0	0	0	0	
-1130	-	-	0	12.6737	3	26.4957	H	1128	0	0	0	0	
-1131	-	-	0	11.9151	6	0	O	1132	0	0	0	0	
-1132	-	-	0	12.6737	6	0.504284	H	1131	0	0	0	0	
-1133	-	-	0	11.9151	6	3	O	1134	1135	0	0	0	
-1134	-	-	0	12.6737	6	3.50428	H	1133	0	0	0	0	
-1135	-	-	0	12.6737	6	2.49572	H	1133	0	0	0	0	
-1136	-	-	0	11.9151	6	6	O	1137	1138	0	0	0	
-1137	-	-	0	12.6737	6	6.50428	H	1136	0	0	0	0	
-1138	-	-	0	12.6737	6	5.49572	H	1136	0	0	0	0	
-1139	-	-	0	11.9151	6	9	O	1140	1141	0	0	0	
-1140	-	-	0	12.6737	6	9.50428	H	1139	0	0	0	0	
-1141	-	-	0	12.6737	6	8.49572	H	1139	0	0	0	0	
-1142	-	-	0	11.9151	6	12	O	1143	1144	0	0	0	
-1143	-	-	0	12.6737	6	12.5043	H	1142	0	0	0	0	
-1144	-	-	0	12.6737	6	11.4957	H	1142	0	0	0	0	
-1145	-	-	0	11.9151	6	15	O	1146	1147	0	0	0	
-1146	-	-	0	12.6737	6	15.5043	H	1145	0	0	0	0	
-1147	-	-	0	12.6737	6	14.4957	H	1145	0	0	0	0	
-1148	-	-	0	11.9151	6	18	O	1149	1150	0	0	0	
-1149	-	-	0	12.6737	6	18.5043	H	1148	0	0	0	0	
-1150	-	-	0	12.6737	6	17.4957	H	1148	0	0	0	0	
-1151	-	-	0	11.9151	6	21	O	1152	1153	0	0	0	
-1152	-	-	0	12.6737	6	21.5043	H	1151	0	0	0	0	
-1153	-	-	0	12.6737	6	20.4957	H	1151	0	0	0	0	
-1154	-	-	0	11.9151	6	24	O	1155	1156	0	0	0	
-1155	-	-	0	12.6737	6	24.5043	H	1154	0	0	0	0	
-1156	-	-	0	12.6737	6	23.4957	H	1154	0	0	0	0	
-1157	-	-	0	11.9151	6	27	O	1158	1159	0	0	0	
-1158	-	-	0	12.6737	6	27.5043	H	1157	0	0	0	0	
-1159	-	-	0	12.6737	6	26.4957	H	1157	0	0	0	0	
-1160	-	-	0	11.9151	9	0	O	1161	0	0	0	0	
-1161	-	-	0	12.6737	9	0.504284	H	1160	0	0	0	0	
-1162	-	-	0	11.9151	9	3	O	1163	1164	0	0	0	
-1163	-	-	0	12.6737	9	3.50428	H	1162	0	0	0	0	
-1164	-	-	0	12.6737	9	2.49572	H	1162	0	0	0	0	
-1165	-	-	0	11.9151	9	6	O	1166	1167	0	0	0	
-1166	-	-	0	12.6737	9	6.50428	H	1165	0	0	0	0	
-1167	-	-	0	12.6737	9	5.49572	H	1165	0	0	0	0	
-1168	-	-	0	11.9151	9	15	O	1169	1170	0	0	0	
-1169	-	-	0	12.6737	9	15.5043	H	1168	0	0	0	0	
-1170	-	-	0	12.6737	9	14.4957	H	1168	0	0	0	0	
-1171	-	-	0	11.9151	9	18	O	1172	1173	0	0	0	
-1172	-	-	0	12.6737	9	18.5043	H	1171	0	0	0	0	
-1173	-	-	0	12.6737	9	17.4957	H	1171	0	0	0	0	
-1174	-	-	0	11.9151	9	21	O	1175	1176	0	0	0	
-1175	-	-	0	12.6737	9	21.5043	H	1174	0	0	0	0	
-1176	-	-	0	12.6737	9	20.4957	H	1174	0	0	0	0	
-1177	-	-	0	11.9151	9	24	O	1178	1179	0	0	0	
-1178	-	-	0	12.6737	9	24.5043	H	1177	0	0	0	0	
-1179	-	-	0	12.6737	9	23.4957	H	1177	0	0	0	0	
-1180	-	-	0	11.9151	9	27	O	1181	1182	0	0	0	
-1181	-	-	0	12.6737	9	27.5043	H	1180	0	0	0	0	
-1182	-	-	0	12.6737	9	26.4957	H	1180	0	0	0	0	
-1183	-	-	0	11.9151	12	0	O	1184	0	0	0	0	
-1184	-	-	0	12.6737	12	0.504284	H	1183	0	0	0	0	
-1185	-	-	0	11.9151	12	3	O	1186	1187	0	0	0	
-1186	-	-	0	12.6737	12	3.50428	H	1185	0	0	0	0	
-1187	-	-	0	12.6737	12	2.49572	H	1185	0	0	0	0	
-1188	-	-	0	11.9151	12	6	O	1189	1190	0	0	0	
-1189	-	-	0	12.6737	12	6.50428	H	1188	0	0	0	0	
-1190	-	-	0	12.6737	12	5.49572	H	1188	0	0	0	0	
-1191	-	-	0	11.9151	12	15	O	1192	1193	0	0	0	
-1192	-	-	0	12.6737	12	15.5043	H	1191	0	0	0	0	
-1193	-	-	0	12.6737	12	14.4957	H	1191	0	0	0	0	
-1194	-	-	0	11.9151	12	18	O	1195	1196	0	0	0	
-1195	-	-	0	12.6737	12	18.5043	H	1194	0	0	0	0	
-1196	-	-	0	12.6737	12	17.4957	H	1194	0	0	0	0	
-1197	-	-	0	11.9151	12	21	O	1198	1199	0	0	0	
-1198	-	-	0	12.6737	12	21.5043	H	1197	0	0	0	0	
-1199	-	-	0	12.6737	12	20.4957	H	1197	0	0	0	0	
-1200	-	-	0	11.9151	12	24	O	1201	1202	0	0	0	
-1201	-	-	0	12.6737	12	24.5043	H	1200	0	0	0	0	
-1202	-	-	0	12.6737	12	23.4957	H	1200	0	0	0	0	
-1203	-	-	0	11.9151	12	27	O	1204	1205	0	0	0	
-1204	-	-	0	12.6737	12	27.5043	H	1203	0	0	0	0	
-1205	-	-	0	12.6737	12	26.4957	H	1203	0	0	0	0	
-1206	-	-	0	11.9151	15	0	O	1207	0	0	0	0	
-1207	-	-	0	12.6737	15	0.504284	H	1206	0	0	0	0	
-1208	-	-	0	11.9151	15	3	O	1209	1210	0	0	0	
-1209	-	-	0	12.6737	15	3.50428	H	1208	0	0	0	0	
-1210	-	-	0	12.6737	15	2.49572	H	1208	0	0	0	0	
-1211	-	-	0	11.9151	15	6	O	1212	1213	0	0	0	
-1212	-	-	0	12.6737	15	6.50428	H	1211	0	0	0	0	
-1213	-	-	0	12.6737	15	5.49572	H	1211	0	0	0	0	
-1214	-	-	0	11.9151	15	9	O	1215	1216	0	0	0	
-1215	-	-	0	12.6737	15	9.50428	H	1214	0	0	0	0	
-1216	-	-	0	12.6737	15	8.49572	H	1214	0	0	0	0	
-1217	-	-	0	11.9151	15	15	O	1218	1219	0	0	0	
-1218	-	-	0	12.6737	15	15.5043	H	1217	0	0	0	0	
-1219	-	-	0	12.6737	15	14.4957	H	1217	0	0	0	0	
-1220	-	-	0	11.9151	15	18	O	1221	1222	0	0	0	
-1221	-	-	0	12.6737	15	18.5043	H	1220	0	0	0	0	
-1222	-	-	0	12.6737	15	17.4957	H	1220	0	0	0	0	
-1223	-	-	0	11.9151	15	21	O	1224	1225	0	0	0	
-1224	-	-	0	12.6737	15	21.5043	H	1223	0	0	0	0	
-1225	-	-	0	12.6737	15	20.4957	H	1223	0	0	0	0	
-1226	-	-	0	11.9151	15	24	O	1227	1228	0	0	0	
-1227	-	-	0	12.6737	15	24.5043	H	1226	0	0	0	0	
-1228	-	-	0	12.6737	15	23.4957	H	1226	0	0	0	0	
-1229	-	-	0	11.9151	15	27	O	1230	1231	0	0	0	
-1230	-	-	0	12.6737	15	27.5043	H	1229	0	0	0	0	
-1231	-	-	0	12.6737	15	26.4957	H	1229	0	0	0	0	
-1232	-	-	0	11.9151	18	0	O	1233	0	0	0	0	
-1233	-	-	0	12.6737	18	0.504284	H	1232	0	0	0	0	
-1234	-	-	0	11.9151	18	3	O	1235	1236	0	0	0	
-1235	-	-	0	12.6737	18	3.50428	H	1234	0	0	0	0	
-1236	-	-	0	12.6737	18	2.49572	H	1234	0	0	0	0	
-1237	-	-	0	11.9151	18	6	O	1238	1239	0	0	0	
-1238	-	-	0	12.6737	18	6.50428	H	1237	0	0	0	0	
-1239	-	-	0	12.6737	18	5.49572	H	1237	0	0	0	0	
-1240	-	-	0	11.9151	18	9	O	1241	1242	0	0	0	
-1241	-	-	0	12.6737	18	9.50428	H	1240	0	0	0	0	
-1242	-	-	0	12.6737	18	8.49572	H	1240	0	0	0	0	
-1243	-	-	0	11.9151	18	12	O	1244	1245	0	0	0	
-1244	-	-	0	12.6737	18	12.5043	H	1243	0	0	0	0	
-1245	-	-	0	12.6737	18	11.4957	H	1243	0	0	0	0	
-1246	-	-	0	11.9151	18	15	O	1247	1248	0	0	0	
-1247	-	-	0	12.6737	18	15.5043	H	1246	0	0	0	0	
-1248	-	-	0	12.6737	18	14.4957	H	1246	0	0	0	0	
-1249	-	-	0	11.9151	18	18	O	1250	1251	0	0	0	
-1250	-	-	0	12.6737	18	18.5043	H	1249	0	0	0	0	
-1251	-	-	0	12.6737	18	17.4957	H	1249	0	0	0	0	
-1252	-	-	0	11.9151	18	21	O	1253	1254	0	0	0	
-1253	-	-	0	12.6737	18	21.5043	H	1252	0	0	0	0	
-1254	-	-	0	12.6737	18	20.4957	H	1252	0	0	0	0	
-1255	-	-	0	11.9151	18	24	O	1256	1257	0	0	0	
-1256	-	-	0	12.6737	18	24.5043	H	1255	0	0	0	0	
-1257	-	-	0	12.6737	18	23.4957	H	1255	0	0	0	0	
-1258	-	-	0	11.9151	18	27	O	1259	1260	0	0	0	
-1259	-	-	0	12.6737	18	27.5043	H	1258	0	0	0	0	
-1260	-	-	0	12.6737	18	26.4957	H	1258	0	0	0	0	
-1261	-	-	0	11.9151	21	0	O	1262	0	0	0	0	
-1262	-	-	0	12.6737	21	0.504284	H	1261	0	0	0	0	
-1263	-	-	0	11.9151	21	3	O	1264	1265	0	0	0	
-1264	-	-	0	12.6737	21	3.50428	H	1263	0	0	0	0	
-1265	-	-	0	12.6737	21	2.49572	H	1263	0	0	0	0	
-1266	-	-	0	11.9151	21	6	O	1267	1268	0	0	0	
-1267	-	-	0	12.6737	21	6.50428	H	1266	0	0	0	0	
-1268	-	-	0	12.6737	21	5.49572	H	1266	0	0	0	0	
-1269	-	-	0	11.9151	21	9	O	1270	1271	0	0	0	
-1270	-	-	0	12.6737	21	9.50428	H	1269	0	0	0	0	
-1271	-	-	0	12.6737	21	8.49572	H	1269	0	0	0	0	
-1272	-	-	0	11.9151	21	12	O	1273	1274	0	0	0	
-1273	-	-	0	12.6737	21	12.5043	H	1272	0	0	0	0	
-1274	-	-	0	12.6737	21	11.4957	H	1272	0	0	0	0	
-1275	-	-	0	11.9151	21	15	O	1276	1277	0	0	0	
-1276	-	-	0	12.6737	21	15.5043	H	1275	0	0	0	0	
-1277	-	-	0	12.6737	21	14.4957	H	1275	0	0	0	0	
-1278	-	-	0	11.9151	21	18	O	1279	1280	0	0	0	
-1279	-	-	0	12.6737	21	18.5043	H	1278	0	0	0	0	
-1280	-	-	0	12.6737	21	17.4957	H	1278	0	0	0	0	
-1281	-	-	0	11.9151	21	21	O	1282	1283	0	0	0	
-1282	-	-	0	12.6737	21	21.5043	H	1281	0	0	0	0	
-1283	-	-	0	12.6737	21	20.4957	H	1281	0	0	0	0	
-1284	-	-	0	11.9151	21	24	O	1285	1286	0	0	0	
-1285	-	-	0	12.6737	21	24.5043	H	1284	0	0	0	0	
-1286	-	-	0	12.6737	21	23.4957	H	1284	0	0	0	0	
-1287	-	-	0	11.9151	21	27	O	1288	1289	0	0	0	
-1288	-	-	0	12.6737	21	27.5043	H	1287	0	0	0	0	
-1289	-	-	0	12.6737	21	26.4957	H	1287	0	0	0	0	
-1290	-	-	0	11.9151	24	0	O	1291	0	0	0	0	
-1291	-	-	0	12.6737	24	0.504284	H	1290	0	0	0	0	
-1292	-	-	0	11.9151	24	3	O	1293	1294	0	0	0	
-1293	-	-	0	12.6737	24	3.50428	H	1292	0	0	0	0	
-1294	-	-	0	12.6737	24	2.49572	H	1292	0	0	0	0	
-1295	-	-	0	11.9151	24	6	O	1296	1297	0	0	0	
-1296	-	-	0	12.6737	24	6.50428	H	1295	0	0	0	0	
-1297	-	-	0	12.6737	24	5.49572	H	1295	0	0	0	0	
-1298	-	-	0	11.9151	24	9	O	1299	1300	0	0	0	
-1299	-	-	0	12.6737	24	9.50428	H	1298	0	0	0	0	
-1300	-	-	0	12.6737	24	8.49572	H	1298	0	0	0	0	
-1301	-	-	0	11.9151	24	12	O	1302	1303	0	0	0	
-1302	-	-	0	12.6737	24	12.5043	H	1301	0	0	0	0	
-1303	-	-	0	12.6737	24	11.4957	H	1301	0	0	0	0	
-1304	-	-	0	11.9151	24	15	O	1305	1306	0	0	0	
-1305	-	-	0	12.6737	24	15.5043	H	1304	0	0	0	0	
-1306	-	-	0	12.6737	24	14.4957	H	1304	0	0	0	0	
-1307	-	-	0	11.9151	24	18	O	1308	1309	0	0	0	
-1308	-	-	0	12.6737	24	18.5043	H	1307	0	0	0	0	
-1309	-	-	0	12.6737	24	17.4957	H	1307	0	0	0	0	
-1310	-	-	0	11.9151	24	21	O	1311	1312	0	0	0	
-1311	-	-	0	12.6737	24	21.5043	H	1310	0	0	0	0	
-1312	-	-	0	12.6737	24	20.4957	H	1310	0	0	0	0	
-1313	-	-	0	11.9151	24	24	O	1314	1315	0	0	0	
-1314	-	-	0	12.6737	24	24.5043	H	1313	0	0	0	0	
-1315	-	-	0	12.6737	24	23.4957	H	1313	0	0	0	0	
-1316	-	-	0	11.9151	24	27	O	1317	1318	0	0	0	
-1317	-	-	0	12.6737	24	27.5043	H	1316	0	0	0	0	
-1318	-	-	0	12.6737	24	26.4957	H	1316	0	0	0	0	
-1319	-	-	0	11.9151	27	0	O	1320	0	0	0	0	
-1320	-	-	0	12.6737	27	0.504284	H	1319	0	0	0	0	
-1321	-	-	0	11.9151	27	3	O	1322	1323	0	0	0	
-1322	-	-	0	12.6737	27	3.50428	H	1321	0	0	0	0	
-1323	-	-	0	12.6737	27	2.49572	H	1321	0	0	0	0	
-1324	-	-	0	11.9151	27	6	O	1325	1326	0	0	0	
-1325	-	-	0	12.6737	27	6.50428	H	1324	0	0	0	0	
-1326	-	-	0	12.6737	27	5.49572	H	1324	0	0	0	0	
-1327	-	-	0	11.9151	27	9	O	1328	1329	0	0	0	
-1328	-	-	0	12.6737	27	9.50428	H	1327	0	0	0	0	
-1329	-	-	0	12.6737	27	8.49572	H	1327	0	0	0	0	
-1330	-	-	0	11.9151	27	12	O	1331	1332	0	0	0	
-1331	-	-	0	12.6737	27	12.5043	H	1330	0	0	0	0	
-1332	-	-	0	12.6737	27	11.4957	H	1330	0	0	0	0	
-1333	-	-	0	11.9151	27	15	O	1334	1335	0	0	0	
-1334	-	-	0	12.6737	27	15.5043	H	1333	0	0	0	0	
-1335	-	-	0	12.6737	27	14.4957	H	1333	0	0	0	0	
-1336	-	-	0	11.9151	27	18	O	1337	1338	0	0	0	
-1337	-	-	0	12.6737	27	18.5043	H	1336	0	0	0	0	
-1338	-	-	0	12.6737	27	17.4957	H	1336	0	0	0	0	
-1339	-	-	0	11.9151	27	21	O	1340	1341	0	0	0	
-1340	-	-	0	12.6737	27	21.5043	H	1339	0	0	0	0	
-1341	-	-	0	12.6737	27	20.4957	H	1339	0	0	0	0	
-1342	-	-	0	11.9151	27	24	O	1343	1344	0	0	0	
-1343	-	-	0	12.6737	27	24.5043	H	1342	0	0	0	0	
-1344	-	-	0	12.6737	27	23.4957	H	1342	0	0	0	0	
-1345	-	-	0	11.9151	27	27	O	1346	1347	0	0	0	
-1346	-	-	0	12.6737	27	27.5043	H	1345	0	0	0	0	
-1347	-	-	0	12.6737	27	26.4957	H	1345	0	0	0	0	
-1348	-	-	0	14.9151	0	0	O	1349	0	0	0	0	
-1349	-	-	0	15.6737	0	0.504284	H	1348	0	0	0	0	
-1350	-	-	0	14.9151	0	3	O	1351	1352	0	0	0	
-1351	-	-	0	15.6737	0	3.50428	H	1350	0	0	0	0	
-1352	-	-	0	15.6737	0	2.49572	H	1350	0	0	0	0	
-1353	-	-	0	14.9151	0	6	O	1354	1355	0	0	0	
-1354	-	-	0	15.6737	0	6.50428	H	1353	0	0	0	0	
-1355	-	-	0	15.6737	0	5.49572	H	1353	0	0	0	0	
-1356	-	-	0	14.9151	0	9	O	1357	1358	0	0	0	
-1357	-	-	0	15.6737	0	9.50428	H	1356	0	0	0	0	
-1358	-	-	0	15.6737	0	8.49572	H	1356	0	0	0	0	
-1359	-	-	0	14.9151	0	12	O	1360	1361	0	0	0	
-1360	-	-	0	15.6737	0	12.5043	H	1359	0	0	0	0	
-1361	-	-	0	15.6737	0	11.4957	H	1359	0	0	0	0	
-1362	-	-	0	14.9151	0	15	O	1363	1364	0	0	0	
-1363	-	-	0	15.6737	0	15.5043	H	1362	0	0	0	0	
-1364	-	-	0	15.6737	0	14.4957	H	1362	0	0	0	0	
-1365	-	-	0	14.9151	0	18	O	1366	1367	0	0	0	
-1366	-	-	0	15.6737	0	18.5043	H	1365	0	0	0	0	
-1367	-	-	0	15.6737	0	17.4957	H	1365	0	0	0	0	
-1368	-	-	0	14.9151	0	21	O	1369	1370	0	0	0	
-1369	-	-	0	15.6737	0	21.5043	H	1368	0	0	0	0	
-1370	-	-	0	15.6737	0	20.4957	H	1368	0	0	0	0	
-1371	-	-	0	14.9151	0	24	O	1372	1373	0	0	0	
-1372	-	-	0	15.6737	0	24.5043	H	1371	0	0	0	0	
-1373	-	-	0	15.6737	0	23.4957	H	1371	0	0	0	0	
-1374	-	-	0	14.9151	0	27	O	1375	1376	0	0	0	
-1375	-	-	0	15.6737	0	27.5043	H	1374	0	0	0	0	
-1376	-	-	0	15.6737	0	26.4957	H	1374	0	0	0	0	
-1377	-	-	0	14.9151	3	0	O	1378	0	0	0	0	
-1378	-	-	0	15.6737	3	0.504284	H	1377	0	0	0	0	
-1379	-	-	0	14.9151	3	3	O	1380	1381	0	0	0	
-1380	-	-	0	15.6737	3	3.50428	H	1379	0	0	0	0	
-1381	-	-	0	15.6737	3	2.49572	H	1379	0	0	0	0	
-1382	-	-	0	14.9151	3	6	O	1383	1384	0	0	0	
-1383	-	-	0	15.6737	3	6.50428	H	1382	0	0	0	0	
-1384	-	-	0	15.6737	3	5.49572	H	1382	0	0	0	0	
-1385	-	-	0	14.9151	3	9	O	1386	1387	0	0	0	
-1386	-	-	0	15.6737	3	9.50428	H	1385	0	0	0	0	
-1387	-	-	0	15.6737	3	8.49572	H	1385	0	0	0	0	
-1388	-	-	0	14.9151	3	12	O	1389	1390	0	0	0	
-1389	-	-	0	15.6737	3	12.5043	H	1388	0	0	0	0	
-1390	-	-	0	15.6737	3	11.4957	H	1388	0	0	0	0	
-1391	-	-	0	14.9151	3	15	O	1392	1393	0	0	0	
-1392	-	-	0	15.6737	3	15.5043	H	1391	0	0	0	0	
-1393	-	-	0	15.6737	3	14.4957	H	1391	0	0	0	0	
-1394	-	-	0	14.9151	3	18	O	1395	1396	0	0	0	
-1395	-	-	0	15.6737	3	18.5043	H	1394	0	0	0	0	
-1396	-	-	0	15.6737	3	17.4957	H	1394	0	0	0	0	
-1397	-	-	0	14.9151	3	21	O	1398	1399	0	0	0	
-1398	-	-	0	15.6737	3	21.5043	H	1397	0	0	0	0	
-1399	-	-	0	15.6737	3	20.4957	H	1397	0	0	0	0	
-1400	-	-	0	14.9151	3	24	O	1401	1402	0	0	0	
-1401	-	-	0	15.6737	3	24.5043	H	1400	0	0	0	0	
-1402	-	-	0	15.6737	3	23.4957	H	1400	0	0	0	0	
-1403	-	-	0	14.9151	3	27	O	1404	1405	0	0	0	
-1404	-	-	0	15.6737	3	27.5043	H	1403	0	0	0	0	
-1405	-	-	0	15.6737	3	26.4957	H	1403	0	0	0	0	
-1406	-	-	0	14.9151	6	0	O	1407	0	0	0	0	
-1407	-	-	0	15.6737	6	0.504284	H	1406	0	0	0	0	
-1408	-	-	0	14.9151	6	3	O	1409	1410	0	0	0	
-1409	-	-	0	15.6737	6	3.50428	H	1408	0	0	0	0	
-1410	-	-	0	15.6737	6	2.49572	H	1408	0	0	0	0	
-1411	-	-	0	14.9151	6	6	O	1412	1413	0	0	0	
-1412	-	-	0	15.6737	6	6.50428	H	1411	0	0	0	0	
-1413	-	-	0	15.6737	6	5.49572	H	1411	0	0	0	0	
-1414	-	-	0	14.9151	6	9	O	1415	1416	0	0	0	
-1415	-	-	0	15.6737	6	9.50428	H	1414	0	0	0	0	
-1416	-	-	0	15.6737	6	8.49572	H	1414	0	0	0	0	
-1417	-	-	0	14.9151	6	12	O	1418	1419	0	0	0	
-1418	-	-	0	15.6737	6	12.5043	H	1417	0	0	0	0	
-1419	-	-	0	15.6737	6	11.4957	H	1417	0	0	0	0	
-1420	-	-	0	14.9151	6	15	O	1421	1422	0	0	0	
-1421	-	-	0	15.6737	6	15.5043	H	1420	0	0	0	0	
-1422	-	-	0	15.6737	6	14.4957	H	1420	0	0	0	0	
-1423	-	-	0	14.9151	6	18	O	1424	1425	0	0	0	
-1424	-	-	0	15.6737	6	18.5043	H	1423	0	0	0	0	
-1425	-	-	0	15.6737	6	17.4957	H	1423	0	0	0	0	
-1426	-	-	0	14.9151	6	21	O	1427	1428	0	0	0	
-1427	-	-	0	15.6737	6	21.5043	H	1426	0	0	0	0	
-1428	-	-	0	15.6737	6	20.4957	H	1426	0	0	0	0	
-1429	-	-	0	14.9151	6	24	O	1430	1431	0	0	0	
-1430	-	-	0	15.6737	6	24.5043	H	1429	0	0	0	0	
-1431	-	-	0	15.6737	6	23.4957	H	1429	0	0	0	0	
-1432	-	-	0	14.9151	6	27	O	1433	1434	0	0	0	
-1433	-	-	0	15.6737	6	27.5043	H	1432	0	0	0	0	
-1434	-	-	0	15.6737	6	26.4957	H	1432	0	0	0	0	
-1435	-	-	0	14.9151	9	0	O	1436	0	0	0	0	
-1436	-	-	0	15.6737	9	0.504284	H	1435	0	0	0	0	
-1437	-	-	0	14.9151	9	3	O	1438	1439	0	0	0	
-1438	-	-	0	15.6737	9	3.50428	H	1437	0	0	0	0	
-1439	-	-	0	15.6737	9	2.49572	H	1437	0	0	0	0	
-1440	-	-	0	14.9151	9	6	O	1441	1442	0	0	0	
-1441	-	-	0	15.6737	9	6.50428	H	1440	0	0	0	0	
-1442	-	-	0	15.6737	9	5.49572	H	1440	0	0	0	0	
-1443	-	-	0	14.9151	9	9	O	1444	1445	0	0	0	
-1444	-	-	0	15.6737	9	9.50428	H	1443	0	0	0	0	
-1445	-	-	0	15.6737	9	8.49572	H	1443	0	0	0	0	
-1446	-	-	0	14.9151	9	12	O	1447	1448	0	0	0	
-1447	-	-	0	15.6737	9	12.5043	H	1446	0	0	0	0	
-1448	-	-	0	15.6737	9	11.4957	H	1446	0	0	0	0	
-1449	-	-	0	14.9151	9	15	O	1450	1451	0	0	0	
-1450	-	-	0	15.6737	9	15.5043	H	1449	0	0	0	0	
-1451	-	-	0	15.6737	9	14.4957	H	1449	0	0	0	0	
-1452	-	-	0	14.9151	9	18	O	1453	1454	0	0	0	
-1453	-	-	0	15.6737	9	18.5043	H	1452	0	0	0	0	
-1454	-	-	0	15.6737	9	17.4957	H	1452	0	0	0	0	
-1455	-	-	0	14.9151	9	21	O	1456	1457	0	0	0	
-1456	-	-	0	15.6737	9	21.5043	H	1455	0	0	0	0	
-1457	-	-	0	15.6737	9	20.4957	H	1455	0	0	0	0	
-1458	-	-	0	14.9151	9	24	O	1459	1460	0	0	0	
-1459	-	-	0	15.6737	9	24.5043	H	1458	0	0	0	0	
-1460	-	-	0	15.6737	9	23.4957	H	1458	0	0	0	0	
-1461	-	-	0	14.9151	9	27	O	1462	1463	0	0	0	
-1462	-	-	0	15.6737	9	27.5043	H	1461	0	0	0	0	
-1463	-	-	0	15.6737	9	26.4957	H	1461	0	0	0	0	
-1464	-	-	0	14.9151	12	0	O	1465	0	0	0	0	
-1465	-	-	0	15.6737	12	0.504284	H	1464	0	0	0	0	
-1466	-	-	0	14.9151	12	3	O	1467	1468	0	0	0	
-1467	-	-	0	15.6737	12	3.50428	H	1466	0	0	0	0	
-1468	-	-	0	15.6737	12	2.49572	H	1466	0	0	0	0	
-1469	-	-	0	14.9151	12	6	O	1470	1471	0	0	0	
-1470	-	-	0	15.6737	12	6.50428	H	1469	0	0	0	0	
-1471	-	-	0	15.6737	12	5.49572	H	1469	0	0	0	0	
-1472	-	-	0	14.9151	12	9	O	1473	1474	0	0	0	
-1473	-	-	0	15.6737	12	9.50428	H	1472	0	0	0	0	
-1474	-	-	0	15.6737	12	8.49572	H	1472	0	0	0	0	
-1475	-	-	0	14.9151	12	15	O	1476	1477	0	0	0	
-1476	-	-	0	15.6737	12	15.5043	H	1475	0	0	0	0	
-1477	-	-	0	15.6737	12	14.4957	H	1475	0	0	0	0	
-1478	-	-	0	14.9151	12	18	O	1479	1480	0	0	0	
-1479	-	-	0	15.6737	12	18.5043	H	1478	0	0	0	0	
-1480	-	-	0	15.6737	12	17.4957	H	1478	0	0	0	0	
-1481	-	-	0	14.9151	12	21	O	1482	1483	0	0	0	
-1482	-	-	0	15.6737	12	21.5043	H	1481	0	0	0	0	
-1483	-	-	0	15.6737	12	20.4957	H	1481	0	0	0	0	
-1484	-	-	0	14.9151	12	24	O	1485	1486	0	0	0	
-1485	-	-	0	15.6737	12	24.5043	H	1484	0	0	0	0	
-1486	-	-	0	15.6737	12	23.4957	H	1484	0	0	0	0	
-1487	-	-	0	14.9151	12	27	O	1488	1489	0	0	0	
-1488	-	-	0	15.6737	12	27.5043	H	1487	0	0	0	0	
-1489	-	-	0	15.6737	12	26.4957	H	1487	0	0	0	0	
-1490	-	-	0	14.9151	15	0	O	1491	0	0	0	0	
-1491	-	-	0	15.6737	15	0.504284	H	1490	0	0	0	0	
-1492	-	-	0	14.9151	15	3	O	1493	1494	0	0	0	
-1493	-	-	0	15.6737	15	3.50428	H	1492	0	0	0	0	
-1494	-	-	0	15.6737	15	2.49572	H	1492	0	0	0	0	
-1495	-	-	0	14.9151	15	6	O	1496	1497	0	0	0	
-1496	-	-	0	15.6737	15	6.50428	H	1495	0	0	0	0	
-1497	-	-	0	15.6737	15	5.49572	H	1495	0	0	0	0	
-1498	-	-	0	14.9151	15	9	O	1499	1500	0	0	0	
-1499	-	-	0	15.6737	15	9.50428	H	1498	0	0	0	0	
-1500	-	-	0	15.6737	15	8.49572	H	1498	0	0	0	0	
-1501	-	-	0	14.9151	15	18	O	1502	1503	0	0	0	
-1502	-	-	0	15.6737	15	18.5043	H	1501	0	0	0	0	
-1503	-	-	0	15.6737	15	17.4957	H	1501	0	0	0	0	
-1504	-	-	0	14.9151	15	21	O	1505	1506	0	0	0	
-1505	-	-	0	15.6737	15	21.5043	H	1504	0	0	0	0	
-1506	-	-	0	15.6737	15	20.4957	H	1504	0	0	0	0	
-1507	-	-	0	14.9151	15	24	O	1508	1509	0	0	0	
-1508	-	-	0	15.6737	15	24.5043	H	1507	0	0	0	0	
-1509	-	-	0	15.6737	15	23.4957	H	1507	0	0	0	0	
-1510	-	-	0	14.9151	15	27	O	1511	1512	0	0	0	
-1511	-	-	0	15.6737	15	27.5043	H	1510	0	0	0	0	
-1512	-	-	0	15.6737	15	26.4957	H	1510	0	0	0	0	
-1513	-	-	0	14.9151	18	0	O	1514	0	0	0	0	
-1514	-	-	0	15.6737	18	0.504284	H	1513	0	0	0	0	
-1515	-	-	0	14.9151	18	3	O	1516	1517	0	0	0	
-1516	-	-	0	15.6737	18	3.50428	H	1515	0	0	0	0	
-1517	-	-	0	15.6737	18	2.49572	H	1515	0	0	0	0	
-1518	-	-	0	14.9151	18	6	O	1519	1520	0	0	0	
-1519	-	-	0	15.6737	18	6.50428	H	1518	0	0	0	0	
-1520	-	-	0	15.6737	18	5.49572	H	1518	0	0	0	0	
-1521	-	-	0	14.9151	18	9	O	1522	1523	0	0	0	
-1522	-	-	0	15.6737	18	9.50428	H	1521	0	0	0	0	
-1523	-	-	0	15.6737	18	8.49572	H	1521	0	0	0	0	
-1524	-	-	0	14.9151	18	18	O	1525	1526	0	0	0	
-1525	-	-	0	15.6737	18	18.5043	H	1524	0	0	0	0	
-1526	-	-	0	15.6737	18	17.4957	H	1524	0	0	0	0	
-1527	-	-	0	14.9151	18	21	O	1528	1529	0	0	0	
-1528	-	-	0	15.6737	18	21.5043	H	1527	0	0	0	0	
-1529	-	-	0	15.6737	18	20.4957	H	1527	0	0	0	0	
-1530	-	-	0	14.9151	18	24	O	1531	1532	0	0	0	
-1531	-	-	0	15.6737	18	24.5043	H	1530	0	0	0	0	
-1532	-	-	0	15.6737	18	23.4957	H	1530	0	0	0	0	
-1533	-	-	0	14.9151	18	27	O	1534	1535	0	0	0	
-1534	-	-	0	15.6737	18	27.5043	H	1533	0	0	0	0	
-1535	-	-	0	15.6737	18	26.4957	H	1533	0	0	0	0	
-1536	-	-	0	14.9151	21	0	O	1537	0	0	0	0	
-1537	-	-	0	15.6737	21	0.504284	H	1536	0	0	0	0	
-1538	-	-	0	14.9151	21	3	O	1539	1540	0	0	0	
-1539	-	-	0	15.6737	21	3.50428	H	1538	0	0	0	0	
-1540	-	-	0	15.6737	21	2.49572	H	1538	0	0	0	0	
-1541	-	-	0	14.9151	21	6	O	1542	1543	0	0	0	
-1542	-	-	0	15.6737	21	6.50428	H	1541	0	0	0	0	
-1543	-	-	0	15.6737	21	5.49572	H	1541	0	0	0	0	
-1544	-	-	0	14.9151	21	9	O	1545	1546	0	0	0	
-1545	-	-	0	15.6737	21	9.50428	H	1544	0	0	0	0	
-1546	-	-	0	15.6737	21	8.49572	H	1544	0	0	0	0	
-1547	-	-	0	14.9151	21	18	O	1548	1549	0	0	0	
-1548	-	-	0	15.6737	21	18.5043	H	1547	0	0	0	0	
-1549	-	-	0	15.6737	21	17.4957	H	1547	0	0	0	0	
-1550	-	-	0	14.9151	21	21	O	1551	1552	0	0	0	
-1551	-	-	0	15.6737	21	21.5043	H	1550	0	0	0	0	
-1552	-	-	0	15.6737	21	20.4957	H	1550	0	0	0	0	
-1553	-	-	0	14.9151	21	24	O	1554	1555	0	0	0	
-1554	-	-	0	15.6737	21	24.5043	H	1553	0	0	0	0	
-1555	-	-	0	15.6737	21	23.4957	H	1553	0	0	0	0	
-1556	-	-	0	14.9151	21	27	O	1557	1558	0	0	0	
-1557	-	-	0	15.6737	21	27.5043	H	1556	0	0	0	0	
-1558	-	-	0	15.6737	21	26.4957	H	1556	0	0	0	0	
-1559	-	-	0	14.9151	24	0	O	1560	0	0	0	0	
-1560	-	-	0	15.6737	24	0.504284	H	1559	0	0	0	0	
-1561	-	-	0	14.9151	24	3	O	1562	1563	0	0	0	
-1562	-	-	0	15.6737	24	3.50428	H	1561	0	0	0	0	
-1563	-	-	0	15.6737	24	2.49572	H	1561	0	0	0	0	
-1564	-	-	0	14.9151	24	6	O	1565	1566	0	0	0	
-1565	-	-	0	15.6737	24	6.50428	H	1564	0	0	0	0	
-1566	-	-	0	15.6737	24	5.49572	H	1564	0	0	0	0	
-1567	-	-	0	14.9151	24	9	O	1568	1569	0	0	0	
-1568	-	-	0	15.6737	24	9.50428	H	1567	0	0	0	0	
-1569	-	-	0	15.6737	24	8.49572	H	1567	0	0	0	0	
-1570	-	-	0	14.9151	24	12	O	1571	1572	0	0	0	
-1571	-	-	0	15.6737	24	12.5043	H	1570	0	0	0	0	
-1572	-	-	0	15.6737	24	11.4957	H	1570	0	0	0	0	
-1573	-	-	0	14.9151	24	15	O	1574	1575	0	0	0	
-1574	-	-	0	15.6737	24	15.5043	H	1573	0	0	0	0	
-1575	-	-	0	15.6737	24	14.4957	H	1573	0	0	0	0	
-1576	-	-	0	14.9151	24	18	O	1577	1578	0	0	0	
-1577	-	-	0	15.6737	24	18.5043	H	1576	0	0	0	0	
-1578	-	-	0	15.6737	24	17.4957	H	1576	0	0	0	0	
-1579	-	-	0	14.9151	24	21	O	1580	1581	0	0	0	
-1580	-	-	0	15.6737	24	21.5043	H	1579	0	0	0	0	
-1581	-	-	0	15.6737	24	20.4957	H	1579	0	0	0	0	
-1582	-	-	0	14.9151	24	24	O	1583	1584	0	0	0	
-1583	-	-	0	15.6737	24	24.5043	H	1582	0	0	0	0	
-1584	-	-	0	15.6737	24	23.4957	H	1582	0	0	0	0	
-1585	-	-	0	14.9151	24	27	O	1586	1587	0	0	0	
-1586	-	-	0	15.6737	24	27.5043	H	1585	0	0	0	0	
-1587	-	-	0	15.6737	24	26.4957	H	1585	0	0	0	0	
-1588	-	-	0	14.9151	27	0	O	1589	0	0	0	0	
-1589	-	-	0	15.6737	27	0.504284	H	1588	0	0	0	0	
-1590	-	-	0	14.9151	27	3	O	1591	1592	0	0	0	
-1591	-	-	0	15.6737	27	3.50428	H	1590	0	0	0	0	
-1592	-	-	0	15.6737	27	2.49572	H	1590	0	0	0	0	
-1593	-	-	0	14.9151	27	6	O	1594	1595	0	0	0	
-1594	-	-	0	15.6737	27	6.50428	H	1593	0	0	0	0	
-1595	-	-	0	15.6737	27	5.49572	H	1593	0	0	0	0	
-1596	-	-	0	14.9151	27	9	O	1597	1598	0	0	0	
-1597	-	-	0	15.6737	27	9.50428	H	1596	0	0	0	0	
-1598	-	-	0	15.6737	27	8.49572	H	1596	0	0	0	0	
-1599	-	-	0	14.9151	27	12	O	1600	1601	0	0	0	
-1600	-	-	0	15.6737	27	12.5043	H	1599	0	0	0	0	
-1601	-	-	0	15.6737	27	11.4957	H	1599	0	0	0	0	
-1602	-	-	0	14.9151	27	15	O	1603	1604	0	0	0	
-1603	-	-	0	15.6737	27	15.5043	H	1602	0	0	0	0	
-1604	-	-	0	15.6737	27	14.4957	H	1602	0	0	0	0	
-1605	-	-	0	14.9151	27	18	O	1606	1607	0	0	0	
-1606	-	-	0	15.6737	27	18.5043	H	1605	0	0	0	0	
-1607	-	-	0	15.6737	27	17.4957	H	1605	0	0	0	0	
-1608	-	-	0	14.9151	27	21	O	1609	1610	0	0	0	
-1609	-	-	0	15.6737	27	21.5043	H	1608	0	0	0	0	
-1610	-	-	0	15.6737	27	20.4957	H	1608	0	0	0	0	
-1611	-	-	0	14.9151	27	24	O	1612	1613	0	0	0	
-1612	-	-	0	15.6737	27	24.5043	H	1611	0	0	0	0	
-1613	-	-	0	15.6737	27	23.4957	H	1611	0	0	0	0	
-1614	-	-	0	14.9151	27	27	O	1615	1616	0	0	0	
-1615	-	-	0	15.6737	27	27.5043	H	1614	0	0	0	0	
-1616	-	-	0	15.6737	27	26.4957	H	1614	0	0	0	0	
-1617	-	-	0	17.9151	0	0	O	1618	0	0	0	0	
-1618	-	-	0	18.6737	0	0.504284	H	1617	0	0	0	0	
-1619	-	-	0	17.9151	0	3	O	1620	1621	0	0	0	
-1620	-	-	0	18.6737	0	3.50428	H	1619	0	0	0	0	
-1621	-	-	0	18.6737	0	2.49572	H	1619	0	0	0	0	
-1622	-	-	0	17.9151	0	6	O	1623	1624	0	0	0	
-1623	-	-	0	18.6737	0	6.50428	H	1622	0	0	0	0	
-1624	-	-	0	18.6737	0	5.49572	H	1622	0	0	0	0	
-1625	-	-	0	17.9151	0	9	O	1626	1627	0	0	0	
-1626	-	-	0	18.6737	0	9.50428	H	1625	0	0	0	0	
-1627	-	-	0	18.6737	0	8.49572	H	1625	0	0	0	0	
-1628	-	-	0	17.9151	0	12	O	1629	1630	0	0	0	
-1629	-	-	0	18.6737	0	12.5043	H	1628	0	0	0	0	
-1630	-	-	0	18.6737	0	11.4957	H	1628	0	0	0	0	
-1631	-	-	0	17.9151	0	15	O	1632	1633	0	0	0	
-1632	-	-	0	18.6737	0	15.5043	H	1631	0	0	0	0	
-1633	-	-	0	18.6737	0	14.4957	H	1631	0	0	0	0	
-1634	-	-	0	17.9151	0	18	O	1635	1636	0	0	0	
-1635	-	-	0	18.6737	0	18.5043	H	1634	0	0	0	0	
-1636	-	-	0	18.6737	0	17.4957	H	1634	0	0	0	0	
-1637	-	-	0	17.9151	0	21	O	1638	1639	0	0	0	
-1638	-	-	0	18.6737	0	21.5043	H	1637	0	0	0	0	
-1639	-	-	0	18.6737	0	20.4957	H	1637	0	0	0	0	
-1640	-	-	0	17.9151	0	24	O	1641	1642	0	0	0	
-1641	-	-	0	18.6737	0	24.5043	H	1640	0	0	0	0	
-1642	-	-	0	18.6737	0	23.4957	H	1640	0	0	0	0	
-1643	-	-	0	17.9151	0	27	O	1644	1645	0	0	0	
-1644	-	-	0	18.6737	0	27.5043	H	1643	0	0	0	0	
-1645	-	-	0	18.6737	0	26.4957	H	1643	0	0	0	0	
-1646	-	-	0	17.9151	3	0	O	1647	0	0	0	0	
-1647	-	-	0	18.6737	3	0.504284	H	1646	0	0	0	0	
-1648	-	-	0	17.9151	3	3	O	1649	1650	0	0	0	
-1649	-	-	0	18.6737	3	3.50428	H	1648	0	0	0	0	
-1650	-	-	0	18.6737	3	2.49572	H	1648	0	0	0	0	
-1651	-	-	0	17.9151	3	6	O	1652	1653	0	0	0	
-1652	-	-	0	18.6737	3	6.50428	H	1651	0	0	0	0	
-1653	-	-	0	18.6737	3	5.49572	H	1651	0	0	0	0	
-1654	-	-	0	17.9151	3	9	O	1655	1656	0	0	0	
-1655	-	-	0	18.6737	3	9.50428	H	1654	0	0	0	0	
-1656	-	-	0	18.6737	3	8.49572	H	1654	0	0	0	0	
-1657	-	-	0	17.9151	3	12	O	1658	1659	0	0	0	
-1658	-	-	0	18.6737	3	12.5043	H	1657	0	0	0	0	
-1659	-	-	0	18.6737	3	11.4957	H	1657	0	0	0	0	
-1660	-	-	0	17.9151	3	15	O	1661	1662	0	0	0	
-1661	-	-	0	18.6737	3	15.5043	H	1660	0	0	0	0	
-1662	-	-	0	18.6737	3	14.4957	H	1660	0	0	0	0	
-1663	-	-	0	17.9151	3	18	O	1664	1665	0	0	0	
-1664	-	-	0	18.6737	3	18.5043	H	1663	0	0	0	0	
-1665	-	-	0	18.6737	3	17.4957	H	1663	0	0	0	0	
-1666	-	-	0	17.9151	3	21	O	1667	1668	0	0	0	
-1667	-	-	0	18.6737	3	21.5043	H	1666	0	0	0	0	
-1668	-	-	0	18.6737	3	20.4957	H	1666	0	0	0	0	
-1669	-	-	0	17.9151	3	24	O	1670	1671	0	0	0	
-1670	-	-	0	18.6737	3	24.5043	H	1669	0	0	0	0	
-1671	-	-	0	18.6737	3	23.4957	H	1669	0	0	0	0	
-1672	-	-	0	17.9151	3	27	O	1673	1674	0	0	0	
-1673	-	-	0	18.6737	3	27.5043	H	1672	0	0	0	0	
-1674	-	-	0	18.6737	3	26.4957	H	1672	0	0	0	0	
-1675	-	-	0	17.9151	6	0	O	1676	0	0	0	0	
-1676	-	-	0	18.6737	6	0.504284	H	1675	0	0	0	0	
-1677	-	-	0	17.9151	6	3	O	1678	1679	0	0	0	
-1678	-	-	0	18.6737	6	3.50428	H	1677	0	0	0	0	
-1679	-	-	0	18.6737	6	2.49572	H	1677	0	0	0	0	
-1680	-	-	0	17.9151	6	6	O	1681	1682	0	0	0	
-1681	-	-	0	18.6737	6	6.50428	H	1680	0	0	0	0	
-1682	-	-	0	18.6737	6	5.49572	H	1680	0	0	0	0	
-1683	-	-	0	17.9151	6	9	O	1684	1685	0	0	0	
-1684	-	-	0	18.6737	6	9.50428	H	1683	0	0	0	0	
-1685	-	-	0	18.6737	6	8.49572	H	1683	0	0	0	0	
-1686	-	-	0	17.9151	6	12	O	1687	1688	0	0	0	
-1687	-	-	0	18.6737	6	12.5043	H	1686	0	0	0	0	
-1688	-	-	0	18.6737	6	11.4957	H	1686	0	0	0	0	
-1689	-	-	0	17.9151	6	15	O	1690	1691	0	0	0	
-1690	-	-	0	18.6737	6	15.5043	H	1689	0	0	0	0	
-1691	-	-	0	18.6737	6	14.4957	H	1689	0	0	0	0	
-1692	-	-	0	17.9151	6	18	O	1693	1694	0	0	0	
-1693	-	-	0	18.6737	6	18.5043	H	1692	0	0	0	0	
-1694	-	-	0	18.6737	6	17.4957	H	1692	0	0	0	0	
-1695	-	-	0	17.9151	6	21	O	1696	1697	0	0	0	
-1696	-	-	0	18.6737	6	21.5043	H	1695	0	0	0	0	
-1697	-	-	0	18.6737	6	20.4957	H	1695	0	0	0	0	
-1698	-	-	0	17.9151	6	24	O	1699	1700	0	0	0	
-1699	-	-	0	18.6737	6	24.5043	H	1698	0	0	0	0	
-1700	-	-	0	18.6737	6	23.4957	H	1698	0	0	0	0	
-1701	-	-	0	17.9151	6	27	O	1702	1703	0	0	0	
-1702	-	-	0	18.6737	6	27.5043	H	1701	0	0	0	0	
-1703	-	-	0	18.6737	6	26.4957	H	1701	0	0	0	0	
-1704	-	-	0	17.9151	9	0	O	1705	0	0	0	0	
-1705	-	-	0	18.6737	9	0.504284	H	1704	0	0	0	0	
-1706	-	-	0	17.9151	9	3	O	1707	1708	0	0	0	
-1707	-	-	0	18.6737	9	3.50428	H	1706	0	0	0	0	
-1708	-	-	0	18.6737	9	2.49572	H	1706	0	0	0	0	
-1709	-	-	0	17.9151	9	6	O	1710	1711	0	0	0	
-1710	-	-	0	18.6737	9	6.50428	H	1709	0	0	0	0	
-1711	-	-	0	18.6737	9	5.49572	H	1709	0	0	0	0	
-1712	-	-	0	17.9151	9	9	O	1713	1714	0	0	0	
-1713	-	-	0	18.6737	9	9.50428	H	1712	0	0	0	0	
-1714	-	-	0	18.6737	9	8.49572	H	1712	0	0	0	0	
-1715	-	-	0	17.9151	9	12	O	1716	1717	0	0	0	
-1716	-	-	0	18.6737	9	12.5043	H	1715	0	0	0	0	
-1717	-	-	0	18.6737	9	11.4957	H	1715	0	0	0	0	
-1718	-	-	0	17.9151	9	15	O	1719	1720	0	0	0	
-1719	-	-	0	18.6737	9	15.5043	H	1718	0	0	0	0	
-1720	-	-	0	18.6737	9	14.4957	H	1718	0	0	0	0	
-1721	-	-	0	17.9151	9	18	O	1722	1723	0	0	0	
-1722	-	-	0	18.6737	9	18.5043	H	1721	0	0	0	0	
-1723	-	-	0	18.6737	9	17.4957	H	1721	0	0	0	0	
-1724	-	-	0	17.9151	9	21	O	1725	1726	0	0	0	
-1725	-	-	0	18.6737	9	21.5043	H	1724	0	0	0	0	
-1726	-	-	0	18.6737	9	20.4957	H	1724	0	0	0	0	
-1727	-	-	0	17.9151	9	24	O	1728	1729	0	0	0	
-1728	-	-	0	18.6737	9	24.5043	H	1727	0	0	0	0	
-1729	-	-	0	18.6737	9	23.4957	H	1727	0	0	0	0	
-1730	-	-	0	17.9151	9	27	O	1731	1732	0	0	0	
-1731	-	-	0	18.6737	9	27.5043	H	1730	0	0	0	0	
-1732	-	-	0	18.6737	9	26.4957	H	1730	0	0	0	0	
-1733	-	-	0	17.9151	12	0	O	1734	0	0	0	0	
-1734	-	-	0	18.6737	12	0.504284	H	1733	0	0	0	0	
-1735	-	-	0	17.9151	12	3	O	1736	1737	0	0	0	
-1736	-	-	0	18.6737	12	3.50428	H	1735	0	0	0	0	
-1737	-	-	0	18.6737	12	2.49572	H	1735	0	0	0	0	
-1738	-	-	0	17.9151	12	6	O	1739	1740	0	0	0	
-1739	-	-	0	18.6737	12	6.50428	H	1738	0	0	0	0	
-1740	-	-	0	18.6737	12	5.49572	H	1738	0	0	0	0	
-1741	-	-	0	17.9151	12	9	O	1742	1743	0	0	0	
-1742	-	-	0	18.6737	12	9.50428	H	1741	0	0	0	0	
-1743	-	-	0	18.6737	12	8.49572	H	1741	0	0	0	0	
-1744	-	-	0	17.9151	12	12	O	1745	1746	0	0	0	
-1745	-	-	0	18.6737	12	12.5043	H	1744	0	0	0	0	
-1746	-	-	0	18.6737	12	11.4957	H	1744	0	0	0	0	
-1747	-	-	0	17.9151	12	15	O	1748	1749	0	0	0	
-1748	-	-	0	18.6737	12	15.5043	H	1747	0	0	0	0	
-1749	-	-	0	18.6737	12	14.4957	H	1747	0	0	0	0	
-1750	-	-	0	17.9151	12	18	O	1751	1752	0	0	0	
-1751	-	-	0	18.6737	12	18.5043	H	1750	0	0	0	0	
-1752	-	-	0	18.6737	12	17.4957	H	1750	0	0	0	0	
-1753	-	-	0	17.9151	12	21	O	1754	1755	0	0	0	
-1754	-	-	0	18.6737	12	21.5043	H	1753	0	0	0	0	
-1755	-	-	0	18.6737	12	20.4957	H	1753	0	0	0	0	
-1756	-	-	0	17.9151	12	24	O	1757	1758	0	0	0	
-1757	-	-	0	18.6737	12	24.5043	H	1756	0	0	0	0	
-1758	-	-	0	18.6737	12	23.4957	H	1756	0	0	0	0	
-1759	-	-	0	17.9151	12	27	O	1760	1761	0	0	0	
-1760	-	-	0	18.6737	12	27.5043	H	1759	0	0	0	0	
-1761	-	-	0	18.6737	12	26.4957	H	1759	0	0	0	0	
-1762	-	-	0	17.9151	15	0	O	1763	0	0	0	0	
-1763	-	-	0	18.6737	15	0.504284	H	1762	0	0	0	0	
-1764	-	-	0	17.9151	15	3	O	1765	1766	0	0	0	
-1765	-	-	0	18.6737	15	3.50428	H	1764	0	0	0	0	
-1766	-	-	0	18.6737	15	2.49572	H	1764	0	0	0	0	
-1767	-	-	0	17.9151	15	6	O	1768	1769	0	0	0	
-1768	-	-	0	18.6737	15	6.50428	H	1767	0	0	0	0	
-1769	-	-	0	18.6737	15	5.49572	H	1767	0	0	0	0	
-1770	-	-	0	17.9151	15	9	O	1771	1772	0	0	0	
-1771	-	-	0	18.6737	15	9.50428	H	1770	0	0	0	0	
-1772	-	-	0	18.6737	15	8.49572	H	1770	0	0	0	0	
-1773	-	-	0	17.9151	15	12	O	1774	1775	0	0	0	
-1774	-	-	0	18.6737	15	12.5043	H	1773	0	0	0	0	
-1775	-	-	0	18.6737	15	11.4957	H	1773	0	0	0	0	
-1776	-	-	0	17.9151	15	15	O	1777	1778	0	0	0	
-1777	-	-	0	18.6737	15	15.5043	H	1776	0	0	0	0	
-1778	-	-	0	18.6737	15	14.4957	H	1776	0	0	0	0	
-1779	-	-	0	17.9151	15	18	O	1780	1781	0	0	0	
-1780	-	-	0	18.6737	15	18.5043	H	1779	0	0	0	0	
-1781	-	-	0	18.6737	15	17.4957	H	1779	0	0	0	0	
-1782	-	-	0	17.9151	15	21	O	1783	1784	0	0	0	
-1783	-	-	0	18.6737	15	21.5043	H	1782	0	0	0	0	
-1784	-	-	0	18.6737	15	20.4957	H	1782	0	0	0	0	
-1785	-	-	0	17.9151	15	24	O	1786	1787	0	0	0	
-1786	-	-	0	18.6737	15	24.5043	H	1785	0	0	0	0	
-1787	-	-	0	18.6737	15	23.4957	H	1785	0	0	0	0	
-1788	-	-	0	17.9151	15	27	O	1789	1790	0	0	0	
-1789	-	-	0	18.6737	15	27.5043	H	1788	0	0	0	0	
-1790	-	-	0	18.6737	15	26.4957	H	1788	0	0	0	0	
-1791	-	-	0	17.9151	18	0	O	1792	0	0	0	0	
-1792	-	-	0	18.6737	18	0.504284	H	1791	0	0	0	0	
-1793	-	-	0	17.9151	18	3	O	1794	1795	0	0	0	
-1794	-	-	0	18.6737	18	3.50428	H	1793	0	0	0	0	
-1795	-	-	0	18.6737	18	2.49572	H	1793	0	0	0	0	
-1796	-	-	0	17.9151	18	6	O	1797	1798	0	0	0	
-1797	-	-	0	18.6737	18	6.50428	H	1796	0	0	0	0	
-1798	-	-	0	18.6737	18	5.49572	H	1796	0	0	0	0	
-1799	-	-	0	17.9151	18	9	O	1800	1801	0	0	0	
-1800	-	-	0	18.6737	18	9.50428	H	1799	0	0	0	0	
-1801	-	-	0	18.6737	18	8.49572	H	1799	0	0	0	0	
-1802	-	-	0	17.9151	18	18	O	1803	1804	0	0	0	
-1803	-	-	0	18.6737	18	18.5043	H	1802	0	0	0	0	
-1804	-	-	0	18.6737	18	17.4957	H	1802	0	0	0	0	
-1805	-	-	0	17.9151	18	21	O	1806	1807	0	0	0	
-1806	-	-	0	18.6737	18	21.5043	H	1805	0	0	0	0	
-1807	-	-	0	18.6737	18	20.4957	H	1805	0	0	0	0	
-1808	-	-	0	17.9151	18	24	O	1809	1810	0	0	0	
-1809	-	-	0	18.6737	18	24.5043	H	1808	0	0	0	0	
-1810	-	-	0	18.6737	18	23.4957	H	1808	0	0	0	0	
-1811	-	-	0	17.9151	18	27	O	1812	1813	0	0	0	
-1812	-	-	0	18.6737	18	27.5043	H	1811	0	0	0	0	
-1813	-	-	0	18.6737	18	26.4957	H	1811	0	0	0	0	
-1814	-	-	0	17.9151	21	0	O	1815	0	0	0	0	
-1815	-	-	0	18.6737	21	0.504284	H	1814	0	0	0	0	
-1816	-	-	0	17.9151	21	3	O	1817	1818	0	0	0	
-1817	-	-	0	18.6737	21	3.50428	H	1816	0	0	0	0	
-1818	-	-	0	18.6737	21	2.49572	H	1816	0	0	0	0	
-1819	-	-	0	17.9151	21	6	O	1820	1821	0	0	0	
-1820	-	-	0	18.6737	21	6.50428	H	1819	0	0	0	0	
-1821	-	-	0	18.6737	21	5.49572	H	1819	0	0	0	0	
-1822	-	-	0	17.9151	21	9	O	1823	1824	0	0	0	
-1823	-	-	0	18.6737	21	9.50428	H	1822	0	0	0	0	
-1824	-	-	0	18.6737	21	8.49572	H	1822	0	0	0	0	
-1825	-	-	0	17.9151	21	15	O	1826	1827	0	0	0	
-1826	-	-	0	18.6737	21	15.5043	H	1825	0	0	0	0	
-1827	-	-	0	18.6737	21	14.4957	H	1825	0	0	0	0	
-1828	-	-	0	17.9151	21	18	O	1829	1830	0	0	0	
-1829	-	-	0	18.6737	21	18.5043	H	1828	0	0	0	0	
-1830	-	-	0	18.6737	21	17.4957	H	1828	0	0	0	0	
-1831	-	-	0	17.9151	21	21	O	1832	1833	0	0	0	
-1832	-	-	0	18.6737	21	21.5043	H	1831	0	0	0	0	
-1833	-	-	0	18.6737	21	20.4957	H	1831	0	0	0	0	
-1834	-	-	0	17.9151	21	24	O	1835	1836	0	0	0	
-1835	-	-	0	18.6737	21	24.5043	H	1834	0	0	0	0	
-1836	-	-	0	18.6737	21	23.4957	H	1834	0	0	0	0	
-1837	-	-	0	17.9151	21	27	O	1838	1839	0	0	0	
-1838	-	-	0	18.6737	21	27.5043	H	1837	0	0	0	0	
-1839	-	-	0	18.6737	21	26.4957	H	1837	0	0	0	0	
-1840	-	-	0	17.9151	24	0	O	1841	0	0	0	0	
-1841	-	-	0	18.6737	24	0.504284	H	1840	0	0	0	0	
-1842	-	-	0	17.9151	24	3	O	1843	1844	0	0	0	
-1843	-	-	0	18.6737	24	3.50428	H	1842	0	0	0	0	
-1844	-	-	0	18.6737	24	2.49572	H	1842	0	0	0	0	
-1845	-	-	0	17.9151	24	6	O	1846	1847	0	0	0	
-1846	-	-	0	18.6737	24	6.50428	H	1845	0	0	0	0	
-1847	-	-	0	18.6737	24	5.49572	H	1845	0	0	0	0	
-1848	-	-	0	17.9151	24	9	O	1849	1850	0	0	0	
-1849	-	-	0	18.6737	24	9.50428	H	1848	0	0	0	0	
-1850	-	-	0	18.6737	24	8.49572	H	1848	0	0	0	0	
-1851	-	-	0	17.9151	24	12	O	1852	1853	0	0	0	
-1852	-	-	0	18.6737	24	12.5043	H	1851	0	0	0	0	
-1853	-	-	0	18.6737	24	11.4957	H	1851	0	0	0	0	
-1854	-	-	0	17.9151	24	15	O	1855	1856	0	0	0	
-1855	-	-	0	18.6737	24	15.5043	H	1854	0	0	0	0	
-1856	-	-	0	18.6737	24	14.4957	H	1854	0	0	0	0	
-1857	-	-	0	17.9151	24	18	O	1858	1859	0	0	0	
-1858	-	-	0	18.6737	24	18.5043	H	1857	0	0	0	0	
-1859	-	-	0	18.6737	24	17.4957	H	1857	0	0	0	0	
-1860	-	-	0	17.9151	24	21	O	1861	1862	0	0	0	
-1861	-	-	0	18.6737	24	21.5043	H	1860	0	0	0	0	
-1862	-	-	0	18.6737	24	20.4957	H	1860	0	0	0	0	
-1863	-	-	0	17.9151	24	24	O	1864	1865	0	0	0	
-1864	-	-	0	18.6737	24	24.5043	H	1863	0	0	0	0	
-1865	-	-	0	18.6737	24	23.4957	H	1863	0	0	0	0	
-1866	-	-	0	17.9151	24	27	O	1867	1868	0	0	0	
-1867	-	-	0	18.6737	24	27.5043	H	1866	0	0	0	0	
-1868	-	-	0	18.6737	24	26.4957	H	1866	0	0	0	0	
-1869	-	-	0	17.9151	27	0	O	1870	0	0	0	0	
-1870	-	-	0	18.6737	27	0.504284	H	1869	0	0	0	0	
-1871	-	-	0	17.9151	27	3	O	1872	1873	0	0	0	
-1872	-	-	0	18.6737	27	3.50428	H	1871	0	0	0	0	
-1873	-	-	0	18.6737	27	2.49572	H	1871	0	0	0	0	
-1874	-	-	0	17.9151	27	6	O	1875	1876	0	0	0	
-1875	-	-	0	18.6737	27	6.50428	H	1874	0	0	0	0	
-1876	-	-	0	18.6737	27	5.49572	H	1874	0	0	0	0	
-1877	-	-	0	17.9151	27	9	O	1878	1879	0	0	0	
-1878	-	-	0	18.6737	27	9.50428	H	1877	0	0	0	0	
-1879	-	-	0	18.6737	27	8.49572	H	1877	0	0	0	0	
-1880	-	-	0	17.9151	27	12	O	1881	1882	0	0	0	
-1881	-	-	0	18.6737	27	12.5043	H	1880	0	0	0	0	
-1882	-	-	0	18.6737	27	11.4957	H	1880	0	0	0	0	
-1883	-	-	0	17.9151	27	15	O	1884	1885	0	0	0	
-1884	-	-	0	18.6737	27	15.5043	H	1883	0	0	0	0	
-1885	-	-	0	18.6737	27	14.4957	H	1883	0	0	0	0	
-1886	-	-	0	17.9151	27	18	O	1887	1888	0	0	0	
-1887	-	-	0	18.6737	27	18.5043	H	1886	0	0	0	0	
-1888	-	-	0	18.6737	27	17.4957	H	1886	0	0	0	0	
-1889	-	-	0	17.9151	27	21	O	1890	1891	0	0	0	
-1890	-	-	0	18.6737	27	21.5043	H	1889	0	0	0	0	
-1891	-	-	0	18.6737	27	20.4957	H	1889	0	0	0	0	
-1892	-	-	0	17.9151	27	24	O	1893	1894	0	0	0	
-1893	-	-	0	18.6737	27	24.5043	H	1892	0	0	0	0	
-1894	-	-	0	18.6737	27	23.4957	H	1892	0	0	0	0	
-1895	-	-	0	17.9151	27	27	O	1896	1897	0	0	0	
-1896	-	-	0	18.6737	27	27.5043	H	1895	0	0	0	0	
-1897	-	-	0	18.6737	27	26.4957	H	1895	0	0	0	0	
-1898	-	-	0	20.9151	0	0	O	1899	0	0	0	0	
-1899	-	-	0	21.6737	0	0.504284	H	1898	0	0	0	0	
-1900	-	-	0	20.9151	0	3	O	1901	1902	0	0	0	
-1901	-	-	0	21.6737	0	3.50428	H	1900	0	0	0	0	
-1902	-	-	0	21.6737	0	2.49572	H	1900	0	0	0	0	
-1903	-	-	0	20.9151	0	6	O	1904	1905	0	0	0	
-1904	-	-	0	21.6737	0	6.50428	H	1903	0	0	0	0	
-1905	-	-	0	21.6737	0	5.49572	H	1903	0	0	0	0	
-1906	-	-	0	20.9151	0	9	O	1907	1908	0	0	0	
-1907	-	-	0	21.6737	0	9.50428	H	1906	0	0	0	0	
-1908	-	-	0	21.6737	0	8.49572	H	1906	0	0	0	0	
-1909	-	-	0	20.9151	0	12	O	1910	1911	0	0	0	
-1910	-	-	0	21.6737	0	12.5043	H	1909	0	0	0	0	
-1911	-	-	0	21.6737	0	11.4957	H	1909	0	0	0	0	
-1912	-	-	0	20.9151	0	15	O	1913	1914	0	0	0	
-1913	-	-	0	21.6737	0	15.5043	H	1912	0	0	0	0	
-1914	-	-	0	21.6737	0	14.4957	H	1912	0	0	0	0	
-1915	-	-	0	20.9151	0	18	O	1916	1917	0	0	0	
-1916	-	-	0	21.6737	0	18.5043	H	1915	0	0	0	0	
-1917	-	-	0	21.6737	0	17.4957	H	1915	0	0	0	0	
-1918	-	-	0	20.9151	0	21	O	1919	1920	0	0	0	
-1919	-	-	0	21.6737	0	21.5043	H	1918	0	0	0	0	
-1920	-	-	0	21.6737	0	20.4957	H	1918	0	0	0	0	
-1921	-	-	0	20.9151	0	24	O	1922	1923	0	0	0	
-1922	-	-	0	21.6737	0	24.5043	H	1921	0	0	0	0	
-1923	-	-	0	21.6737	0	23.4957	H	1921	0	0	0	0	
-1924	-	-	0	20.9151	0	27	O	1925	1926	0	0	0	
-1925	-	-	0	21.6737	0	27.5043	H	1924	0	0	0	0	
-1926	-	-	0	21.6737	0	26.4957	H	1924	0	0	0	0	
-1927	-	-	0	20.9151	3	0	O	1928	0	0	0	0	
-1928	-	-	0	21.6737	3	0.504284	H	1927	0	0	0	0	
-1929	-	-	0	20.9151	3	3	O	1930	1931	0	0	0	
-1930	-	-	0	21.6737	3	3.50428	H	1929	0	0	0	0	
-1931	-	-	0	21.6737	3	2.49572	H	1929	0	0	0	0	
-1932	-	-	0	20.9151	3	6	O	1933	1934	0	0	0	
-1933	-	-	0	21.6737	3	6.50428	H	1932	0	0	0	0	
-1934	-	-	0	21.6737	3	5.49572	H	1932	0	0	0	0	
-1935	-	-	0	20.9151	3	9	O	1936	1937	0	0	0	
-1936	-	-	0	21.6737	3	9.50428	H	1935	0	0	0	0	
-1937	-	-	0	21.6737	3	8.49572	H	1935	0	0	0	0	
-1938	-	-	0	20.9151	3	12	O	1939	1940	0	0	0	
-1939	-	-	0	21.6737	3	12.5043	H	1938	0	0	0	0	
-1940	-	-	0	21.6737	3	11.4957	H	1938	0	0	0	0	
-1941	-	-	0	20.9151	3	15	O	1942	1943	0	0	0	
-1942	-	-	0	21.6737	3	15.5043	H	1941	0	0	0	0	
-1943	-	-	0	21.6737	3	14.4957	H	1941	0	0	0	0	
-1944	-	-	0	20.9151	3	18	O	1945	1946	0	0	0	
-1945	-	-	0	21.6737	3	18.5043	H	1944	0	0	0	0	
-1946	-	-	0	21.6737	3	17.4957	H	1944	0	0	0	0	
-1947	-	-	0	20.9151	3	21	O	1948	1949	0	0	0	
-1948	-	-	0	21.6737	3	21.5043	H	1947	0	0	0	0	
-1949	-	-	0	21.6737	3	20.4957	H	1947	0	0	0	0	
-1950	-	-	0	20.9151	3	24	O	1951	1952	0	0	0	
-1951	-	-	0	21.6737	3	24.5043	H	1950	0	0	0	0	
-1952	-	-	0	21.6737	3	23.4957	H	1950	0	0	0	0	
-1953	-	-	0	20.9151	3	27	O	1954	1955	0	0	0	
-1954	-	-	0	21.6737	3	27.5043	H	1953	0	0	0	0	
-1955	-	-	0	21.6737	3	26.4957	H	1953	0	0	0	0	
-1956	-	-	0	20.9151	6	0	O	1957	0	0	0	0	
-1957	-	-	0	21.6737	6	0.504284	H	1956	0	0	0	0	
-1958	-	-	0	20.9151	6	3	O	1959	1960	0	0	0	
-1959	-	-	0	21.6737	6	3.50428	H	1958	0	0	0	0	
-1960	-	-	0	21.6737	6	2.49572	H	1958	0	0	0	0	
-1961	-	-	0	20.9151	6	6	O	1962	1963	0	0	0	
-1962	-	-	0	21.6737	6	6.50428	H	1961	0	0	0	0	
-1963	-	-	0	21.6737	6	5.49572	H	1961	0	0	0	0	
-1964	-	-	0	20.9151	6	9	O	1965	1966	0	0	0	
-1965	-	-	0	21.6737	6	9.50428	H	1964	0	0	0	0	
-1966	-	-	0	21.6737	6	8.49572	H	1964	0	0	0	0	
-1967	-	-	0	20.9151	6	12	O	1968	1969	0	0	0	
-1968	-	-	0	21.6737	6	12.5043	H	1967	0	0	0	0	
-1969	-	-	0	21.6737	6	11.4957	H	1967	0	0	0	0	
-1970	-	-	0	20.9151	6	15	O	1971	1972	0	0	0	
-1971	-	-	0	21.6737	6	15.5043	H	1970	0	0	0	0	
-1972	-	-	0	21.6737	6	14.4957	H	1970	0	0	0	0	
-1973	-	-	0	20.9151	6	18	O	1974	1975	0	0	0	
-1974	-	-	0	21.6737	6	18.5043	H	1973	0	0	0	0	
-1975	-	-	0	21.6737	6	17.4957	H	1973	0	0	0	0	
-1976	-	-	0	20.9151	6	21	O	1977	1978	0	0	0	
-1977	-	-	0	21.6737	6	21.5043	H	1976	0	0	0	0	
-1978	-	-	0	21.6737	6	20.4957	H	1976	0	0	0	0	
-1979	-	-	0	20.9151	6	24	O	1980	1981	0	0	0	
-1980	-	-	0	21.6737	6	24.5043	H	1979	0	0	0	0	
-1981	-	-	0	21.6737	6	23.4957	H	1979	0	0	0	0	
-1982	-	-	0	20.9151	6	27	O	1983	1984	0	0	0	
-1983	-	-	0	21.6737	6	27.5043	H	1982	0	0	0	0	
-1984	-	-	0	21.6737	6	26.4957	H	1982	0	0	0	0	
-1985	-	-	0	20.9151	9	0	O	1986	0	0	0	0	
-1986	-	-	0	21.6737	9	0.504284	H	1985	0	0	0	0	
-1987	-	-	0	20.9151	9	3	O	1988	1989	0	0	0	
-1988	-	-	0	21.6737	9	3.50428	H	1987	0	0	0	0	
-1989	-	-	0	21.6737	9	2.49572	H	1987	0	0	0	0	
-1990	-	-	0	20.9151	9	6	O	1991	1992	0	0	0	
-1991	-	-	0	21.6737	9	6.50428	H	1990	0	0	0	0	
-1992	-	-	0	21.6737	9	5.49572	H	1990	0	0	0	0	
-1993	-	-	0	20.9151	9	9	O	1994	1995	0	0	0	
-1994	-	-	0	21.6737	9	9.50428	H	1993	0	0	0	0	
-1995	-	-	0	21.6737	9	8.49572	H	1993	0	0	0	0	
-1996	-	-	0	20.9151	9	12	O	1997	1998	0	0	0	
-1997	-	-	0	21.6737	9	12.5043	H	1996	0	0	0	0	
-1998	-	-	0	21.6737	9	11.4957	H	1996	0	0	0	0	
-1999	-	-	0	20.9151	9	15	O	2000	2001	0	0	0	
-2000	-	-	0	21.6737	9	15.5043	H	1999	0	0	0	0	
-2001	-	-	0	21.6737	9	14.4957	H	1999	0	0	0	0	
-2002	-	-	0	20.9151	9	18	O	2003	2004	0	0	0	
-2003	-	-	0	21.6737	9	18.5043	H	2002	0	0	0	0	
-2004	-	-	0	21.6737	9	17.4957	H	2002	0	0	0	0	
-2005	-	-	0	20.9151	9	21	O	2006	2007	0	0	0	
-2006	-	-	0	21.6737	9	21.5043	H	2005	0	0	0	0	
-2007	-	-	0	21.6737	9	20.4957	H	2005	0	0	0	0	
-2008	-	-	0	20.9151	9	24	O	2009	2010	0	0	0	
-2009	-	-	0	21.6737	9	24.5043	H	2008	0	0	0	0	
-2010	-	-	0	21.6737	9	23.4957	H	2008	0	0	0	0	
-2011	-	-	0	20.9151	9	27	O	2012	2013	0	0	0	
-2012	-	-	0	21.6737	9	27.5043	H	2011	0	0	0	0	
-2013	-	-	0	21.6737	9	26.4957	H	2011	0	0	0	0	
-2014	-	-	0	20.9151	12	0	O	2015	0	0	0	0	
-2015	-	-	0	21.6737	12	0.504284	H	2014	0	0	0	0	
-2016	-	-	0	20.9151	12	3	O	2017	2018	0	0	0	
-2017	-	-	0	21.6737	12	3.50428	H	2016	0	0	0	0	
-2018	-	-	0	21.6737	12	2.49572	H	2016	0	0	0	0	
-2019	-	-	0	20.9151	12	6	O	2020	2021	0	0	0	
-2020	-	-	0	21.6737	12	6.50428	H	2019	0	0	0	0	
-2021	-	-	0	21.6737	12	5.49572	H	2019	0	0	0	0	
-2022	-	-	0	20.9151	12	9	O	2023	2024	0	0	0	
-2023	-	-	0	21.6737	12	9.50428	H	2022	0	0	0	0	
-2024	-	-	0	21.6737	12	8.49572	H	2022	0	0	0	0	
-2025	-	-	0	20.9151	12	12	O	2026	2027	0	0	0	
-2026	-	-	0	21.6737	12	12.5043	H	2025	0	0	0	0	
-2027	-	-	0	21.6737	12	11.4957	H	2025	0	0	0	0	
-2028	-	-	0	20.9151	12	15	O	2029	2030	0	0	0	
-2029	-	-	0	21.6737	12	15.5043	H	2028	0	0	0	0	
-2030	-	-	0	21.6737	12	14.4957	H	2028	0	0	0	0	
-2031	-	-	0	20.9151	12	18	O	2032	2033	0	0	0	
-2032	-	-	0	21.6737	12	18.5043	H	2031	0	0	0	0	
-2033	-	-	0	21.6737	12	17.4957	H	2031	0	0	0	0	
-2034	-	-	0	20.9151	12	21	O	2035	2036	0	0	0	
-2035	-	-	0	21.6737	12	21.5043	H	2034	0	0	0	0	
-2036	-	-	0	21.6737	12	20.4957	H	2034	0	0	0	0	
-2037	-	-	0	20.9151	12	24	O	2038	2039	0	0	0	
-2038	-	-	0	21.6737	12	24.5043	H	2037	0	0	0	0	
-2039	-	-	0	21.6737	12	23.4957	H	2037	0	0	0	0	
-2040	-	-	0	20.9151	12	27	O	2041	2042	0	0	0	
-2041	-	-	0	21.6737	12	27.5043	H	2040	0	0	0	0	
-2042	-	-	0	21.6737	12	26.4957	H	2040	0	0	0	0	
-2043	-	-	0	20.9151	15	0	O	2044	0	0	0	0	
-2044	-	-	0	21.6737	15	0.504284	H	2043	0	0	0	0	
-2045	-	-	0	20.9151	15	3	O	2046	2047	0	0	0	
-2046	-	-	0	21.6737	15	3.50428	H	2045	0	0	0	0	
-2047	-	-	0	21.6737	15	2.49572	H	2045	0	0	0	0	
-2048	-	-	0	20.9151	15	6	O	2049	2050	0	0	0	
-2049	-	-	0	21.6737	15	6.50428	H	2048	0	0	0	0	
-2050	-	-	0	21.6737	15	5.49572	H	2048	0	0	0	0	
-2051	-	-	0	20.9151	15	9	O	2052	2053	0	0	0	
-2052	-	-	0	21.6737	15	9.50428	H	2051	0	0	0	0	
-2053	-	-	0	21.6737	15	8.49572	H	2051	0	0	0	0	
-2054	-	-	0	20.9151	15	12	O	2055	2056	0	0	0	
-2055	-	-	0	21.6737	15	12.5043	H	2054	0	0	0	0	
-2056	-	-	0	21.6737	15	11.4957	H	2054	0	0	0	0	
-2057	-	-	0	20.9151	15	15	O	2058	2059	0	0	0	
-2058	-	-	0	21.6737	15	15.5043	H	2057	0	0	0	0	
-2059	-	-	0	21.6737	15	14.4957	H	2057	0	0	0	0	
-2060	-	-	0	20.9151	15	18	O	2061	2062	0	0	0	
-2061	-	-	0	21.6737	15	18.5043	H	2060	0	0	0	0	
-2062	-	-	0	21.6737	15	17.4957	H	2060	0	0	0	0	
-2063	-	-	0	20.9151	15	21	O	2064	2065	0	0	0	
-2064	-	-	0	21.6737	15	21.5043	H	2063	0	0	0	0	
-2065	-	-	0	21.6737	15	20.4957	H	2063	0	0	0	0	
-2066	-	-	0	20.9151	15	24	O	2067	2068	0	0	0	
-2067	-	-	0	21.6737	15	24.5043	H	2066	0	0	0	0	
-2068	-	-	0	21.6737	15	23.4957	H	2066	0	0	0	0	
-2069	-	-	0	20.9151	15	27	O	2070	2071	0	0	0	
-2070	-	-	0	21.6737	15	27.5043	H	2069	0	0	0	0	
-2071	-	-	0	21.6737	15	26.4957	H	2069	0	0	0	0	
-2072	-	-	0	20.9151	18	0	O	2073	0	0	0	0	
-2073	-	-	0	21.6737	18	0.504284	H	2072	0	0	0	0	
-2074	-	-	0	20.9151	18	3	O	2075	2076	0	0	0	
-2075	-	-	0	21.6737	18	3.50428	H	2074	0	0	0	0	
-2076	-	-	0	21.6737	18	2.49572	H	2074	0	0	0	0	
-2077	-	-	0	20.9151	18	6	O	2078	2079	0	0	0	
-2078	-	-	0	21.6737	18	6.50428	H	2077	0	0	0	0	
-2079	-	-	0	21.6737	18	5.49572	H	2077	0	0	0	0	
-2080	-	-	0	20.9151	18	9	O	2081	2082	0	0	0	
-2081	-	-	0	21.6737	18	9.50428	H	2080	0	0	0	0	
-2082	-	-	0	21.6737	18	8.49572	H	2080	0	0	0	0	
-2083	-	-	0	20.9151	18	12	O	2084	2085	0	0	0	
-2084	-	-	0	21.6737	18	12.5043	H	2083	0	0	0	0	
-2085	-	-	0	21.6737	18	11.4957	H	2083	0	0	0	0	
-2086	-	-	0	20.9151	18	15	O	2087	2088	0	0	0	
-2087	-	-	0	21.6737	18	15.5043	H	2086	0	0	0	0	
-2088	-	-	0	21.6737	18	14.4957	H	2086	0	0	0	0	
-2089	-	-	0	20.9151	18	18	O	2090	2091	0	0	0	
-2090	-	-	0	21.6737	18	18.5043	H	2089	0	0	0	0	
-2091	-	-	0	21.6737	18	17.4957	H	2089	0	0	0	0	
-2092	-	-	0	20.9151	18	21	O	2093	2094	0	0	0	
-2093	-	-	0	21.6737	18	21.5043	H	2092	0	0	0	0	
-2094	-	-	0	21.6737	18	20.4957	H	2092	0	0	0	0	
-2095	-	-	0	20.9151	18	24	O	2096	2097	0	0	0	
-2096	-	-	0	21.6737	18	24.5043	H	2095	0	0	0	0	
-2097	-	-	0	21.6737	18	23.4957	H	2095	0	0	0	0	
-2098	-	-	0	20.9151	18	27	O	2099	2100	0	0	0	
-2099	-	-	0	21.6737	18	27.5043	H	2098	0	0	0	0	
-2100	-	-	0	21.6737	18	26.4957	H	2098	0	0	0	0	
-2101	-	-	0	20.9151	21	0	O	2102	0	0	0	0	
-2102	-	-	0	21.6737	21	0.504284	H	2101	0	0	0	0	
-2103	-	-	0	20.9151	21	3	O	2104	2105	0	0	0	
-2104	-	-	0	21.6737	21	3.50428	H	2103	0	0	0	0	
-2105	-	-	0	21.6737	21	2.49572	H	2103	0	0	0	0	
-2106	-	-	0	20.9151	21	6	O	2107	2108	0	0	0	
-2107	-	-	0	21.6737	21	6.50428	H	2106	0	0	0	0	
-2108	-	-	0	21.6737	21	5.49572	H	2106	0	0	0	0	
-2109	-	-	0	20.9151	21	9	O	2110	2111	0	0	0	
-2110	-	-	0	21.6737	21	9.50428	H	2109	0	0	0	0	
-2111	-	-	0	21.6737	21	8.49572	H	2109	0	0	0	0	
-2112	-	-	0	20.9151	21	12	O	2113	2114	0	0	0	
-2113	-	-	0	21.6737	21	12.5043	H	2112	0	0	0	0	
-2114	-	-	0	21.6737	21	11.4957	H	2112	0	0	0	0	
-2115	-	-	0	20.9151	21	15	O	2116	2117	0	0	0	
-2116	-	-	0	21.6737	21	15.5043	H	2115	0	0	0	0	
-2117	-	-	0	21.6737	21	14.4957	H	2115	0	0	0	0	
-2118	-	-	0	20.9151	21	18	O	2119	2120	0	0	0	
-2119	-	-	0	21.6737	21	18.5043	H	2118	0	0	0	0	
-2120	-	-	0	21.6737	21	17.4957	H	2118	0	0	0	0	
-2121	-	-	0	20.9151	21	21	O	2122	2123	0	0	0	
-2122	-	-	0	21.6737	21	21.5043	H	2121	0	0	0	0	
-2123	-	-	0	21.6737	21	20.4957	H	2121	0	0	0	0	
-2124	-	-	0	20.9151	21	24	O	2125	2126	0	0	0	
-2125	-	-	0	21.6737	21	24.5043	H	2124	0	0	0	0	
-2126	-	-	0	21.6737	21	23.4957	H	2124	0	0	0	0	
-2127	-	-	0	20.9151	21	27	O	2128	2129	0	0	0	
-2128	-	-	0	21.6737	21	27.5043	H	2127	0	0	0	0	
-2129	-	-	0	21.6737	21	26.4957	H	2127	0	0	0	0	
-2130	-	-	0	20.9151	24	0	O	2131	0	0	0	0	
-2131	-	-	0	21.6737	24	0.504284	H	2130	0	0	0	0	
-2132	-	-	0	20.9151	24	3	O	2133	2134	0	0	0	
-2133	-	-	0	21.6737	24	3.50428	H	2132	0	0	0	0	
-2134	-	-	0	21.6737	24	2.49572	H	2132	0	0	0	0	
-2135	-	-	0	20.9151	24	6	O	2136	2137	0	0	0	
-2136	-	-	0	21.6737	24	6.50428	H	2135	0	0	0	0	
-2137	-	-	0	21.6737	24	5.49572	H	2135	0	0	0	0	
-2138	-	-	0	20.9151	24	9	O	2139	2140	0	0	0	
-2139	-	-	0	21.6737	24	9.50428	H	2138	0	0	0	0	
-2140	-	-	0	21.6737	24	8.49572	H	2138	0	0	0	0	
-2141	-	-	0	20.9151	24	12	O	2142	2143	0	0	0	
-2142	-	-	0	21.6737	24	12.5043	H	2141	0	0	0	0	
-2143	-	-	0	21.6737	24	11.4957	H	2141	0	0	0	0	
-2144	-	-	0	20.9151	24	15	O	2145	2146	0	0	0	
-2145	-	-	0	21.6737	24	15.5043	H	2144	0	0	0	0	
-2146	-	-	0	21.6737	24	14.4957	H	2144	0	0	0	0	
-2147	-	-	0	20.9151	24	18	O	2148	2149	0	0	0	
-2148	-	-	0	21.6737	24	18.5043	H	2147	0	0	0	0	
-2149	-	-	0	21.6737	24	17.4957	H	2147	0	0	0	0	
-2150	-	-	0	20.9151	24	21	O	2151	2152	0	0	0	
-2151	-	-	0	21.6737	24	21.5043	H	2150	0	0	0	0	
-2152	-	-	0	21.6737	24	20.4957	H	2150	0	0	0	0	
-2153	-	-	0	20.9151	24	24	O	2154	2155	0	0	0	
-2154	-	-	0	21.6737	24	24.5043	H	2153	0	0	0	0	
-2155	-	-	0	21.6737	24	23.4957	H	2153	0	0	0	0	
-2156	-	-	0	20.9151	24	27	O	2157	2158	0	0	0	
-2157	-	-	0	21.6737	24	27.5043	H	2156	0	0	0	0	
-2158	-	-	0	21.6737	24	26.4957	H	2156	0	0	0	0	
-2159	-	-	0	20.9151	27	0	O	2160	0	0	0	0	
-2160	-	-	0	21.6737	27	0.504284	H	2159	0	0	0	0	
-2161	-	-	0	20.9151	27	3	O	2162	2163	0	0	0	
-2162	-	-	0	21.6737	27	3.50428	H	2161	0	0	0	0	
-2163	-	-	0	21.6737	27	2.49572	H	2161	0	0	0	0	
-2164	-	-	0	20.9151	27	6	O	2165	2166	0	0	0	
-2165	-	-	0	21.6737	27	6.50428	H	2164	0	0	0	0	
-2166	-	-	0	21.6737	27	5.49572	H	2164	0	0	0	0	
-2167	-	-	0	20.9151	27	9	O	2168	2169	0	0	0	
-2168	-	-	0	21.6737	27	9.50428	H	2167	0	0	0	0	
-2169	-	-	0	21.6737	27	8.49572	H	2167	0	0	0	0	
-2170	-	-	0	20.9151	27	12	O	2171	2172	0	0	0	
-2171	-	-	0	21.6737	27	12.5043	H	2170	0	0	0	0	
-2172	-	-	0	21.6737	27	11.4957	H	2170	0	0	0	0	
-2173	-	-	0	20.9151	27	15	O	2174	2175	0	0	0	
-2174	-	-	0	21.6737	27	15.5043	H	2173	0	0	0	0	
-2175	-	-	0	21.6737	27	14.4957	H	2173	0	0	0	0	
-2176	-	-	0	20.9151	27	18	O	2177	2178	0	0	0	
-2177	-	-	0	21.6737	27	18.5043	H	2176	0	0	0	0	
-2178	-	-	0	21.6737	27	17.4957	H	2176	0	0	0	0	
-2179	-	-	0	20.9151	27	21	O	2180	2181	0	0	0	
-2180	-	-	0	21.6737	27	21.5043	H	2179	0	0	0	0	
-2181	-	-	0	21.6737	27	20.4957	H	2179	0	0	0	0	
-2182	-	-	0	20.9151	27	24	O	2183	2184	0	0	0	
-2183	-	-	0	21.6737	27	24.5043	H	2182	0	0	0	0	
-2184	-	-	0	21.6737	27	23.4957	H	2182	0	0	0	0	
-2185	-	-	0	20.9151	27	27	O	2186	2187	0	0	0	
-2186	-	-	0	21.6737	27	27.5043	H	2185	0	0	0	0	
-2187	-	-	0	21.6737	27	26.4957	H	2185	0	0	0	0	
-2188	-	-	0	23.9151	0	0	O	2189	0	0	0	0	
-2189	-	-	0	24.6737	0	0.504284	H	2188	0	0	0	0	
-2190	-	-	0	23.9151	0	3	O	2191	2192	0	0	0	
-2191	-	-	0	24.6737	0	3.50428	H	2190	0	0	0	0	
-2192	-	-	0	24.6737	0	2.49572	H	2190	0	0	0	0	
-2193	-	-	0	23.9151	0	6	O	2194	2195	0	0	0	
-2194	-	-	0	24.6737	0	6.50428	H	2193	0	0	0	0	
-2195	-	-	0	24.6737	0	5.49572	H	2193	0	0	0	0	
-2196	-	-	0	23.9151	0	9	O	2197	2198	0	0	0	
-2197	-	-	0	24.6737	0	9.50428	H	2196	0	0	0	0	
-2198	-	-	0	24.6737	0	8.49572	H	2196	0	0	0	0	
-2199	-	-	0	23.9151	0	12	O	2200	2201	0	0	0	
-2200	-	-	0	24.6737	0	12.5043	H	2199	0	0	0	0	
-2201	-	-	0	24.6737	0	11.4957	H	2199	0	0	0	0	
-2202	-	-	0	23.9151	0	15	O	2203	2204	0	0	0	
-2203	-	-	0	24.6737	0	15.5043	H	2202	0	0	0	0	
-2204	-	-	0	24.6737	0	14.4957	H	2202	0	0	0	0	
-2205	-	-	0	23.9151	0	18	O	2206	2207	0	0	0	
-2206	-	-	0	24.6737	0	18.5043	H	2205	0	0	0	0	
-2207	-	-	0	24.6737	0	17.4957	H	2205	0	0	0	0	
-2208	-	-	0	23.9151	0	21	O	2209	2210	0	0	0	
-2209	-	-	0	24.6737	0	21.5043	H	2208	0	0	0	0	
-2210	-	-	0	24.6737	0	20.4957	H	2208	0	0	0	0	
-2211	-	-	0	23.9151	0	24	O	2212	2213	0	0	0	
-2212	-	-	0	24.6737	0	24.5043	H	2211	0	0	0	0	
-2213	-	-	0	24.6737	0	23.4957	H	2211	0	0	0	0	
-2214	-	-	0	23.9151	0	27	O	2215	2216	0	0	0	
-2215	-	-	0	24.6737	0	27.5043	H	2214	0	0	0	0	
-2216	-	-	0	24.6737	0	26.4957	H	2214	0	0	0	0	
-2217	-	-	0	23.9151	3	0	O	2218	0	0	0	0	
-2218	-	-	0	24.6737	3	0.504284	H	2217	0	0	0	0	
-2219	-	-	0	23.9151	3	3	O	2220	2221	0	0	0	
-2220	-	-	0	24.6737	3	3.50428	H	2219	0	0	0	0	
-2221	-	-	0	24.6737	3	2.49572	H	2219	0	0	0	0	
-2222	-	-	0	23.9151	3	6	O	2223	2224	0	0	0	
-2223	-	-	0	24.6737	3	6.50428	H	2222	0	0	0	0	
-2224	-	-	0	24.6737	3	5.49572	H	2222	0	0	0	0	
-2225	-	-	0	23.9151	3	9	O	2226	2227	0	0	0	
-2226	-	-	0	24.6737	3	9.50428	H	2225	0	0	0	0	
-2227	-	-	0	24.6737	3	8.49572	H	2225	0	0	0	0	
-2228	-	-	0	23.9151	3	12	O	2229	2230	0	0	0	
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-2422	-	-	0	23.9151	24	3	O	2423	2424	0	0	0	
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-2673	-	-	0	27.6737	18	21.5043	H	2672	0	0	0	0	
-2674	-	-	0	27.6737	18	20.4957	H	2672	0	0	0	0	
-2675	-	-	0	26.9151	18	24	O	2676	2677	0	0	0	
-2676	-	-	0	27.6737	18	24.5043	H	2675	0	0	0	0	
-2677	-	-	0	27.6737	18	23.4957	H	2675	0	0	0	0	
-2678	-	-	0	26.9151	18	27	O	2679	2680	0	0	0	
-2679	-	-	0	27.6737	18	27.5043	H	2678	0	0	0	0	
-2680	-	-	0	27.6737	18	26.4957	H	2678	0	0	0	0	
-2681	-	-	0	26.9151	21	0	O	2682	0	0	0	0	
-2682	-	-	0	27.6737	21	0.504284	H	2681	0	0	0	0	
-2683	-	-	0	26.9151	21	3	O	2684	2685	0	0	0	
-2684	-	-	0	27.6737	21	3.50428	H	2683	0	0	0	0	
-2685	-	-	0	27.6737	21	2.49572	H	2683	0	0	0	0	
-2686	-	-	0	26.9151	21	6	O	2687	2688	0	0	0	
-2687	-	-	0	27.6737	21	6.50428	H	2686	0	0	0	0	
-2688	-	-	0	27.6737	21	5.49572	H	2686	0	0	0	0	
-2689	-	-	0	26.9151	21	9	O	2690	2691	0	0	0	
-2690	-	-	0	27.6737	21	9.50428	H	2689	0	0	0	0	
-2691	-	-	0	27.6737	21	8.49572	H	2689	0	0	0	0	
-2692	-	-	0	26.9151	21	12	O	2693	2694	0	0	0	
-2693	-	-	0	27.6737	21	12.5043	H	2692	0	0	0	0	
-2694	-	-	0	27.6737	21	11.4957	H	2692	0	0	0	0	
-2695	-	-	0	26.9151	21	15	O	2696	2697	0	0	0	
-2696	-	-	0	27.6737	21	15.5043	H	2695	0	0	0	0	
-2697	-	-	0	27.6737	21	14.4957	H	2695	0	0	0	0	
-2698	-	-	0	26.9151	21	18	O	2699	2700	0	0	0	
-2699	-	-	0	27.6737	21	18.5043	H	2698	0	0	0	0	
-2700	-	-	0	27.6737	21	17.4957	H	2698	0	0	0	0	
-2701	-	-	0	26.9151	21	21	O	2702	2703	0	0	0	
-2702	-	-	0	27.6737	21	21.5043	H	2701	0	0	0	0	
-2703	-	-	0	27.6737	21	20.4957	H	2701	0	0	0	0	
-2704	-	-	0	26.9151	21	24	O	2705	2706	0	0	0	
-2705	-	-	0	27.6737	21	24.5043	H	2704	0	0	0	0	
-2706	-	-	0	27.6737	21	23.4957	H	2704	0	0	0	0	
-2707	-	-	0	26.9151	21	27	O	2708	2709	0	0	0	
-2708	-	-	0	27.6737	21	27.5043	H	2707	0	0	0	0	
-2709	-	-	0	27.6737	21	26.4957	H	2707	0	0	0	0	
-2710	-	-	0	26.9151	24	0	O	2711	0	0	0	0	
-2711	-	-	0	27.6737	24	0.504284	H	2710	0	0	0	0	
-2712	-	-	0	26.9151	24	3	O	2713	2714	0	0	0	
-2713	-	-	0	27.6737	24	3.50428	H	2712	0	0	0	0	
-2714	-	-	0	27.6737	24	2.49572	H	2712	0	0	0	0	
-2715	-	-	0	26.9151	24	6	O	2716	2717	0	0	0	
-2716	-	-	0	27.6737	24	6.50428	H	2715	0	0	0	0	
-2717	-	-	0	27.6737	24	5.49572	H	2715	0	0	0	0	
-2718	-	-	0	26.9151	24	9	O	2719	2720	0	0	0	
-2719	-	-	0	27.6737	24	9.50428	H	2718	0	0	0	0	
-2720	-	-	0	27.6737	24	8.49572	H	2718	0	0	0	0	
-2721	-	-	0	26.9151	24	12	O	2722	2723	0	0	0	
-2722	-	-	0	27.6737	24	12.5043	H	2721	0	0	0	0	
-2723	-	-	0	27.6737	24	11.4957	H	2721	0	0	0	0	
-2724	-	-	0	26.9151	24	15	O	2725	2726	0	0	0	
-2725	-	-	0	27.6737	24	15.5043	H	2724	0	0	0	0	
-2726	-	-	0	27.6737	24	14.4957	H	2724	0	0	0	0	
-2727	-	-	0	26.9151	24	18	O	2728	2729	0	0	0	
-2728	-	-	0	27.6737	24	18.5043	H	2727	0	0	0	0	
-2729	-	-	0	27.6737	24	17.4957	H	2727	0	0	0	0	
-2730	-	-	0	26.9151	24	21	O	2731	2732	0	0	0	
-2731	-	-	0	27.6737	24	21.5043	H	2730	0	0	0	0	
-2732	-	-	0	27.6737	24	20.4957	H	2730	0	0	0	0	
-2733	-	-	0	26.9151	24	24	O	2734	2735	0	0	0	
-2734	-	-	0	27.6737	24	24.5043	H	2733	0	0	0	0	
-2735	-	-	0	27.6737	24	23.4957	H	2733	0	0	0	0	
-2736	-	-	0	26.9151	24	27	O	2737	2738	0	0	0	
-2737	-	-	0	27.6737	24	27.5043	H	2736	0	0	0	0	
-2738	-	-	0	27.6737	24	26.4957	H	2736	0	0	0	0	
-2739	-	-	0	26.9151	27	0	O	2740	0	0	0	0	
-2740	-	-	0	27.6737	27	0.504284	H	2739	0	0	0	0	
-2741	-	-	0	26.9151	27	3	O	2742	2743	0	0	0	
-2742	-	-	0	27.6737	27	3.50428	H	2741	0	0	0	0	
-2743	-	-	0	27.6737	27	2.49572	H	2741	0	0	0	0	
-2744	-	-	0	26.9151	27	6	O	2745	2746	0	0	0	
-2745	-	-	0	27.6737	27	6.50428	H	2744	0	0	0	0	
-2746	-	-	0	27.6737	27	5.49572	H	2744	0	0	0	0	
-2747	-	-	0	26.9151	27	9	O	2748	2749	0	0	0	
-2748	-	-	0	27.6737	27	9.50428	H	2747	0	0	0	0	
-2749	-	-	0	27.6737	27	8.49572	H	2747	0	0	0	0	
-2750	-	-	0	26.9151	27	12	O	2751	2752	0	0	0	
-2751	-	-	0	27.6737	27	12.5043	H	2750	0	0	0	0	
-2752	-	-	0	27.6737	27	11.4957	H	2750	0	0	0	0	
-2753	-	-	0	26.9151	27	15	O	2754	2755	0	0	0	
-2754	-	-	0	27.6737	27	15.5043	H	2753	0	0	0	0	
-2755	-	-	0	27.6737	27	14.4957	H	2753	0	0	0	0	
-2756	-	-	0	26.9151	27	18	O	2757	2758	0	0	0	
-2757	-	-	0	27.6737	27	18.5043	H	2756	0	0	0	0	
-2758	-	-	0	27.6737	27	17.4957	H	2756	0	0	0	0	
-2759	-	-	0	26.9151	27	21	O	2760	2761	0	0	0	
-2760	-	-	0	27.6737	27	21.5043	H	2759	0	0	0	0	
-2761	-	-	0	27.6737	27	20.4957	H	2759	0	0	0	0	
-2762	-	-	0	26.9151	27	24	O	2763	2764	0	0	0	
-2763	-	-	0	27.6737	27	24.5043	H	2762	0	0	0	0	
-2764	-	-	0	27.6737	27	23.4957	H	2762	0	0	0	0	
-2765	-	-	0	26.9151	27	27	O	2766	2767	0	0	0	
-2766	-	-	0	27.6737	27	27.5043	H	2765	0	0	0	0	
-2767	-	-	0	27.6737	27	26.4957	H	2765	0	0	0	0	
Index: sts/regression/Filling/3/post/test.conf
===================================================================
--- tests/regression/Filling/3/post/test.conf	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,1077 +1,0 @@
-# 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	3	# 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	672	# check every ..th steps
-MaxMinGapStopStep	1	# 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	672	# check every ..th steps
-InitMaxMinGapStopStep	1	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-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	672	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	672	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	672	# 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	670	1	1.0	3	3	1.00800000000	Hydrogen	H
-Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
-Ion_Type3	331	8	1.0	3	3	15.99900000000	Oxygen	O
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
-Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
-Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
-Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
-Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
-Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
-Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
-Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
-Ion_Type1_9	17.901459143	17.142857143	18.151425143	0 # molecule nr 8
-Ion_Type1_10	17.901459143	17.142857143	17.142857143	0 # molecule nr 9
-Ion_Type1_11	0.758602000	0.000000000	6.722853714	0 # molecule nr 10
-Ion_Type1_12	0.758602000	0.000000000	5.714285714	0 # molecule nr 11
-Ion_Type1_13	0.758602000	0.000000000	9.579996571	0 # molecule nr 12
-Ion_Type1_14	0.758602000	0.000000000	8.571428571	0 # molecule nr 13
-Ion_Type1_15	0.758602000	0.000000000	12.437139429	0 # molecule nr 14
-Ion_Type1_16	0.758602000	0.000000000	11.428571429	0 # molecule nr 15
-Ion_Type1_17	0.758602000	0.000000000	15.294282286	0 # molecule nr 16
-Ion_Type1_18	0.758602000	0.000000000	14.285714286	0 # molecule nr 17
-Ion_Type1_19	0.758602000	0.000000000	18.151425143	0 # molecule nr 18
-Ion_Type1_20	0.758602000	0.000000000	17.142857143	0 # molecule nr 19
-Ion_Type1_21	0.758602000	2.857142857	1.008568000	0 # molecule nr 20
-Ion_Type1_22	0.758602000	2.857142857	0.000000000	0 # molecule nr 21
-Ion_Type1_23	0.758602000	2.857142857	3.865710857	0 # molecule nr 22
-Ion_Type1_24	0.758602000	2.857142857	2.857142857	0 # molecule nr 23
-Ion_Type1_25	0.758602000	2.857142857	6.722853714	0 # molecule nr 24
-Ion_Type1_26	0.758602000	2.857142857	5.714285714	0 # molecule nr 25
-Ion_Type1_27	0.758602000	2.857142857	9.579996571	0 # molecule nr 26
-Ion_Type1_28	0.758602000	2.857142857	8.571428571	0 # molecule nr 27
-Ion_Type1_29	0.758602000	2.857142857	12.437139429	0 # molecule nr 28
-Ion_Type1_30	0.758602000	2.857142857	11.428571429	0 # molecule nr 29
-Ion_Type1_31	0.758602000	2.857142857	15.294282286	0 # molecule nr 30
-Ion_Type1_32	0.758602000	2.857142857	14.285714286	0 # molecule nr 31
-Ion_Type1_33	0.758602000	2.857142857	18.151425143	0 # molecule nr 32
-Ion_Type1_34	0.758602000	2.857142857	17.142857143	0 # molecule nr 33
-Ion_Type1_35	0.758602000	5.714285714	1.008568000	0 # molecule nr 34
-Ion_Type1_36	0.758602000	5.714285714	0.000000000	0 # molecule nr 35
-Ion_Type1_37	0.758602000	5.714285714	3.865710857	0 # molecule nr 36
-Ion_Type1_38	0.758602000	5.714285714	2.857142857	0 # molecule nr 37
-Ion_Type1_39	0.758602000	5.714285714	6.722853714	0 # molecule nr 38
-Ion_Type1_40	0.758602000	5.714285714	5.714285714	0 # molecule nr 39
-Ion_Type1_41	0.758602000	5.714285714	9.579996571	0 # molecule nr 40
-Ion_Type1_42	0.758602000	5.714285714	8.571428571	0 # molecule nr 41
-Ion_Type1_43	0.758602000	5.714285714	12.437139429	0 # molecule nr 42
-Ion_Type1_44	0.758602000	5.714285714	11.428571429	0 # molecule nr 43
-Ion_Type1_45	0.758602000	5.714285714	15.294282286	0 # molecule nr 44
-Ion_Type1_46	0.758602000	5.714285714	14.285714286	0 # molecule nr 45
-Ion_Type1_47	0.758602000	5.714285714	18.151425143	0 # molecule nr 46
-Ion_Type1_48	0.758602000	5.714285714	17.142857143	0 # molecule nr 47
-Ion_Type1_49	0.758602000	8.571428571	1.008568000	0 # molecule nr 48
-Ion_Type1_50	0.758602000	8.571428571	0.000000000	0 # molecule nr 49
-Ion_Type1_51	0.758602000	8.571428571	3.865710857	0 # molecule nr 50
-Ion_Type1_52	0.758602000	8.571428571	2.857142857	0 # molecule nr 51
-Ion_Type1_53	0.758602000	8.571428571	6.722853714	0 # molecule nr 52
-Ion_Type1_54	0.758602000	8.571428571	5.714285714	0 # molecule nr 53
-Ion_Type1_55	0.758602000	8.571428571	9.579996571	0 # molecule nr 54
-Ion_Type1_56	0.758602000	8.571428571	8.571428571	0 # molecule nr 55
-Ion_Type1_57	0.758602000	8.571428571	12.437139429	0 # molecule nr 56
-Ion_Type1_58	0.758602000	8.571428571	11.428571429	0 # molecule nr 57
-Ion_Type1_59	0.758602000	8.571428571	15.294282286	0 # molecule nr 58
-Ion_Type1_60	0.758602000	8.571428571	14.285714286	0 # molecule nr 59
-Ion_Type1_61	0.758602000	8.571428571	18.151425143	0 # molecule nr 60
-Ion_Type1_62	0.758602000	8.571428571	17.142857143	0 # molecule nr 61
-Ion_Type1_63	0.758602000	11.428571429	1.008568000	0 # molecule nr 62
-Ion_Type1_64	0.758602000	11.428571429	0.000000000	0 # molecule nr 63
-Ion_Type1_65	0.758602000	11.428571429	3.865710857	0 # molecule nr 64
-Ion_Type1_66	0.758602000	11.428571429	2.857142857	0 # molecule nr 65
-Ion_Type1_67	0.758602000	11.428571429	6.722853714	0 # molecule nr 66
-Ion_Type1_68	0.758602000	11.428571429	5.714285714	0 # molecule nr 67
-Ion_Type1_69	0.758602000	11.428571429	9.579996571	0 # molecule nr 68
-Ion_Type1_70	0.758602000	11.428571429	8.571428571	0 # molecule nr 69
-Ion_Type1_71	0.758602000	11.428571429	12.437139429	0 # molecule nr 70
-Ion_Type1_72	0.758602000	11.428571429	11.428571429	0 # molecule nr 71
-Ion_Type1_73	0.758602000	11.428571429	15.294282286	0 # molecule nr 72
-Ion_Type1_74	0.758602000	11.428571429	14.285714286	0 # molecule nr 73
-Ion_Type1_75	0.758602000	11.428571429	18.151425143	0 # molecule nr 74
-Ion_Type1_76	0.758602000	11.428571429	17.142857143	0 # molecule nr 75
-Ion_Type1_77	0.758602000	14.285714286	1.008568000	0 # molecule nr 76
-Ion_Type1_78	0.758602000	14.285714286	0.000000000	0 # molecule nr 77
-Ion_Type1_79	0.758602000	14.285714286	3.865710857	0 # molecule nr 78
-Ion_Type1_80	0.758602000	14.285714286	2.857142857	0 # molecule nr 79
-Ion_Type1_81	0.758602000	14.285714286	6.722853714	0 # molecule nr 80
-Ion_Type1_82	0.758602000	14.285714286	5.714285714	0 # molecule nr 81
-Ion_Type1_83	0.758602000	14.285714286	9.579996571	0 # molecule nr 82
-Ion_Type1_84	0.758602000	14.285714286	8.571428571	0 # molecule nr 83
-Ion_Type1_85	0.758602000	14.285714286	12.437139429	0 # molecule nr 84
-Ion_Type1_86	0.758602000	14.285714286	11.428571429	0 # molecule nr 85
-Ion_Type1_87	0.758602000	14.285714286	15.294282286	0 # molecule nr 86
-Ion_Type1_88	0.758602000	14.285714286	14.285714286	0 # molecule nr 87
-Ion_Type1_89	0.758602000	14.285714286	18.151425143	0 # molecule nr 88
-Ion_Type1_90	0.758602000	14.285714286	17.142857143	0 # molecule nr 89
-Ion_Type1_91	0.758602000	17.142857143	1.008568000	0 # molecule nr 90
-Ion_Type1_92	0.758602000	17.142857143	0.000000000	0 # molecule nr 91
-Ion_Type1_93	0.758602000	17.142857143	3.865710857	0 # molecule nr 92
-Ion_Type1_94	0.758602000	17.142857143	2.857142857	0 # molecule nr 93
-Ion_Type1_95	0.758602000	17.142857143	6.722853714	0 # molecule nr 94
-Ion_Type1_96	0.758602000	17.142857143	5.714285714	0 # molecule nr 95
-Ion_Type1_97	0.758602000	17.142857143	9.579996571	0 # molecule nr 96
-Ion_Type1_98	0.758602000	17.142857143	8.571428571	0 # molecule nr 97
-Ion_Type1_99	0.758602000	17.142857143	12.437139429	0 # molecule nr 98
-Ion_Type1_100	0.758602000	17.142857143	11.428571429	0 # molecule nr 99
-Ion_Type1_101	0.758602000	17.142857143	15.294282286	0 # molecule nr 100
-Ion_Type1_102	0.758602000	17.142857143	14.285714286	0 # molecule nr 101
-Ion_Type1_103	0.758602000	17.142857143	18.151425143	0 # molecule nr 102
-Ion_Type1_104	0.758602000	17.142857143	17.142857143	0 # molecule nr 103
-Ion_Type1_105	3.615744857	0.000000000	3.865710857	0 # molecule nr 104
-Ion_Type1_106	3.615744857	0.000000000	2.857142857	0 # molecule nr 105
-Ion_Type1_107	3.615744857	0.000000000	6.722853714	0 # molecule nr 106
-Ion_Type1_108	3.615744857	0.000000000	5.714285714	0 # molecule nr 107
-Ion_Type1_109	3.615744857	0.000000000	9.579996571	0 # molecule nr 108
-Ion_Type1_110	3.615744857	0.000000000	8.571428571	0 # molecule nr 109
-Ion_Type1_111	3.615744857	0.000000000	12.437139429	0 # molecule nr 110
-Ion_Type1_112	3.615744857	0.000000000	11.428571429	0 # molecule nr 111
-Ion_Type1_113	3.615744857	0.000000000	15.294282286	0 # molecule nr 112
-Ion_Type1_114	3.615744857	0.000000000	14.285714286	0 # molecule nr 113
-Ion_Type1_115	3.615744857	0.000000000	18.151425143	0 # molecule nr 114
-Ion_Type1_116	3.615744857	0.000000000	17.142857143	0 # molecule nr 115
-Ion_Type1_117	3.615744857	2.857142857	1.008568000	0 # molecule nr 116
-Ion_Type1_118	3.615744857	2.857142857	0.000000000	0 # molecule nr 117
-Ion_Type1_119	3.615744857	2.857142857	3.865710857	0 # molecule nr 118
-Ion_Type1_120	3.615744857	2.857142857	2.857142857	0 # molecule nr 119
-Ion_Type1_121	3.615744857	2.857142857	6.722853714	0 # molecule nr 120
-Ion_Type1_122	3.615744857	2.857142857	5.714285714	0 # molecule nr 121
-Ion_Type1_123	3.615744857	2.857142857	9.579996571	0 # molecule nr 122
-Ion_Type1_124	3.615744857	2.857142857	8.571428571	0 # molecule nr 123
-Ion_Type1_125	3.615744857	2.857142857	12.437139429	0 # molecule nr 124
-Ion_Type1_126	3.615744857	2.857142857	11.428571429	0 # molecule nr 125
-Ion_Type1_127	3.615744857	2.857142857	15.294282286	0 # molecule nr 126
-Ion_Type1_128	3.615744857	2.857142857	14.285714286	0 # molecule nr 127
-Ion_Type1_129	3.615744857	2.857142857	18.151425143	0 # molecule nr 128
-Ion_Type1_130	3.615744857	2.857142857	17.142857143	0 # molecule nr 129
-Ion_Type1_131	3.615744857	5.714285714	1.008568000	0 # molecule nr 130
-Ion_Type1_132	3.615744857	5.714285714	0.000000000	0 # molecule nr 131
-Ion_Type1_133	3.615744857	5.714285714	3.865710857	0 # molecule nr 132
-Ion_Type1_134	3.615744857	5.714285714	2.857142857	0 # molecule nr 133
-Ion_Type1_135	3.615744857	5.714285714	6.722853714	0 # molecule nr 134
-Ion_Type1_136	3.615744857	5.714285714	5.714285714	0 # molecule nr 135
-Ion_Type1_137	3.615744857	5.714285714	9.579996571	0 # molecule nr 136
-Ion_Type1_138	3.615744857	5.714285714	8.571428571	0 # molecule nr 137
-Ion_Type1_139	3.615744857	5.714285714	12.437139429	0 # molecule nr 138
-Ion_Type1_140	3.615744857	5.714285714	11.428571429	0 # molecule nr 139
-Ion_Type1_141	3.615744857	5.714285714	15.294282286	0 # molecule nr 140
-Ion_Type1_142	3.615744857	5.714285714	14.285714286	0 # molecule nr 141
-Ion_Type1_143	3.615744857	5.714285714	18.151425143	0 # molecule nr 142
-Ion_Type1_144	3.615744857	5.714285714	17.142857143	0 # molecule nr 143
-Ion_Type1_145	3.615744857	8.571428571	1.008568000	0 # molecule nr 144
-Ion_Type1_146	3.615744857	8.571428571	0.000000000	0 # molecule nr 145
-Ion_Type1_147	3.615744857	8.571428571	3.865710857	0 # molecule nr 146
-Ion_Type1_148	3.615744857	8.571428571	2.857142857	0 # molecule nr 147
-Ion_Type1_149	3.615744857	8.571428571	6.722853714	0 # molecule nr 148
-Ion_Type1_150	3.615744857	8.571428571	5.714285714	0 # molecule nr 149
-Ion_Type1_151	3.615744857	8.571428571	9.579996571	0 # molecule nr 150
-Ion_Type1_152	3.615744857	8.571428571	8.571428571	0 # molecule nr 151
-Ion_Type1_153	3.615744857	8.571428571	12.437139429	0 # molecule nr 152
-Ion_Type1_154	3.615744857	8.571428571	11.428571429	0 # molecule nr 153
-Ion_Type1_155	3.615744857	8.571428571	15.294282286	0 # molecule nr 154
-Ion_Type1_156	3.615744857	8.571428571	14.285714286	0 # molecule nr 155
-Ion_Type1_157	3.615744857	8.571428571	18.151425143	0 # molecule nr 156
-Ion_Type1_158	3.615744857	8.571428571	17.142857143	0 # molecule nr 157
-Ion_Type1_159	3.615744857	11.428571429	1.008568000	0 # molecule nr 158
-Ion_Type1_160	3.615744857	11.428571429	0.000000000	0 # molecule nr 159
-Ion_Type1_161	3.615744857	11.428571429	3.865710857	0 # molecule nr 160
-Ion_Type1_162	3.615744857	11.428571429	2.857142857	0 # molecule nr 161
-Ion_Type1_163	3.615744857	11.428571429	6.722853714	0 # molecule nr 162
-Ion_Type1_164	3.615744857	11.428571429	5.714285714	0 # molecule nr 163
-Ion_Type1_165	3.615744857	11.428571429	9.579996571	0 # molecule nr 164
-Ion_Type1_166	3.615744857	11.428571429	8.571428571	0 # molecule nr 165
-Ion_Type1_167	3.615744857	11.428571429	12.437139429	0 # molecule nr 166
-Ion_Type1_168	3.615744857	11.428571429	11.428571429	0 # molecule nr 167
-Ion_Type1_169	3.615744857	11.428571429	15.294282286	0 # molecule nr 168
-Ion_Type1_170	3.615744857	11.428571429	14.285714286	0 # molecule nr 169
-Ion_Type1_171	3.615744857	11.428571429	18.151425143	0 # molecule nr 170
-Ion_Type1_172	3.615744857	11.428571429	17.142857143	0 # molecule nr 171
-Ion_Type1_173	3.615744857	14.285714286	1.008568000	0 # molecule nr 172
-Ion_Type1_174	3.615744857	14.285714286	0.000000000	0 # molecule nr 173
-Ion_Type1_175	3.615744857	14.285714286	3.865710857	0 # molecule nr 174
-Ion_Type1_176	3.615744857	14.285714286	2.857142857	0 # molecule nr 175
-Ion_Type1_177	3.615744857	14.285714286	6.722853714	0 # molecule nr 176
-Ion_Type1_178	3.615744857	14.285714286	5.714285714	0 # molecule nr 177
-Ion_Type1_179	3.615744857	14.285714286	9.579996571	0 # molecule nr 178
-Ion_Type1_180	3.615744857	14.285714286	8.571428571	0 # molecule nr 179
-Ion_Type1_181	3.615744857	14.285714286	12.437139429	0 # molecule nr 180
-Ion_Type1_182	3.615744857	14.285714286	11.428571429	0 # molecule nr 181
-Ion_Type1_183	3.615744857	14.285714286	15.294282286	0 # molecule nr 182
-Ion_Type1_184	3.615744857	14.285714286	14.285714286	0 # molecule nr 183
-Ion_Type1_185	3.615744857	14.285714286	18.151425143	0 # molecule nr 184
-Ion_Type1_186	3.615744857	14.285714286	17.142857143	0 # molecule nr 185
-Ion_Type1_187	3.615744857	17.142857143	1.008568000	0 # molecule nr 186
-Ion_Type1_188	3.615744857	17.142857143	0.000000000	0 # molecule nr 187
-Ion_Type1_189	3.615744857	17.142857143	3.865710857	0 # molecule nr 188
-Ion_Type1_190	3.615744857	17.142857143	2.857142857	0 # molecule nr 189
-Ion_Type1_191	3.615744857	17.142857143	6.722853714	0 # molecule nr 190
-Ion_Type1_192	3.615744857	17.142857143	5.714285714	0 # molecule nr 191
-Ion_Type1_193	3.615744857	17.142857143	9.579996571	0 # molecule nr 192
-Ion_Type1_194	3.615744857	17.142857143	8.571428571	0 # molecule nr 193
-Ion_Type1_195	3.615744857	17.142857143	12.437139429	0 # molecule nr 194
-Ion_Type1_196	3.615744857	17.142857143	11.428571429	0 # molecule nr 195
-Ion_Type1_197	3.615744857	17.142857143	15.294282286	0 # molecule nr 196
-Ion_Type1_198	3.615744857	17.142857143	14.285714286	0 # molecule nr 197
-Ion_Type1_199	3.615744857	17.142857143	18.151425143	0 # molecule nr 198
-Ion_Type1_200	3.615744857	17.142857143	17.142857143	0 # molecule nr 199
-Ion_Type1_201	6.472887714	0.000000000	1.008568000	0 # molecule nr 200
-Ion_Type1_202	6.472887714	0.000000000	0.000000000	0 # molecule nr 201
-Ion_Type1_203	6.472887714	0.000000000	3.865710857	0 # molecule nr 202
-Ion_Type1_204	6.472887714	0.000000000	2.857142857	0 # molecule nr 203
-Ion_Type1_205	6.472887714	0.000000000	6.722853714	0 # molecule nr 204
-Ion_Type1_206	6.472887714	0.000000000	5.714285714	0 # molecule nr 205
-Ion_Type1_207	6.472887714	0.000000000	9.579996571	0 # molecule nr 206
-Ion_Type1_208	6.472887714	0.000000000	8.571428571	0 # molecule nr 207
-Ion_Type1_209	6.472887714	0.000000000	12.437139429	0 # molecule nr 208
-Ion_Type1_210	6.472887714	0.000000000	11.428571429	0 # molecule nr 209
-Ion_Type1_211	6.472887714	0.000000000	15.294282286	0 # molecule nr 210
-Ion_Type1_212	6.472887714	0.000000000	14.285714286	0 # molecule nr 211
-Ion_Type1_213	6.472887714	0.000000000	18.151425143	0 # molecule nr 212
-Ion_Type1_214	6.472887714	0.000000000	17.142857143	0 # molecule nr 213
-Ion_Type1_215	6.472887714	2.857142857	1.008568000	0 # molecule nr 214
-Ion_Type1_216	6.472887714	2.857142857	0.000000000	0 # molecule nr 215
-Ion_Type1_217	6.472887714	2.857142857	9.579996571	0 # molecule nr 216
-Ion_Type1_218	6.472887714	2.857142857	8.571428571	0 # molecule nr 217
-Ion_Type1_219	6.472887714	2.857142857	12.437139429	0 # molecule nr 218
-Ion_Type1_220	6.472887714	2.857142857	11.428571429	0 # molecule nr 219
-Ion_Type1_221	6.472887714	2.857142857	15.294282286	0 # molecule nr 220
-Ion_Type1_222	6.472887714	2.857142857	14.285714286	0 # molecule nr 221
-Ion_Type1_223	6.472887714	2.857142857	18.151425143	0 # molecule nr 222
-Ion_Type1_224	6.472887714	2.857142857	17.142857143	0 # molecule nr 223
-Ion_Type1_225	6.472887714	5.714285714	1.008568000	0 # molecule nr 224
-Ion_Type1_226	6.472887714	5.714285714	0.000000000	0 # molecule nr 225
-Ion_Type1_227	6.472887714	5.714285714	6.722853714	0 # molecule nr 226
-Ion_Type1_228	6.472887714	5.714285714	5.714285714	0 # molecule nr 227
-Ion_Type1_229	6.472887714	5.714285714	9.579996571	0 # molecule nr 228
-Ion_Type1_230	6.472887714	5.714285714	8.571428571	0 # molecule nr 229
-Ion_Type1_231	6.472887714	5.714285714	12.437139429	0 # molecule nr 230
-Ion_Type1_232	6.472887714	5.714285714	11.428571429	0 # molecule nr 231
-Ion_Type1_233	6.472887714	5.714285714	15.294282286	0 # molecule nr 232
-Ion_Type1_234	6.472887714	5.714285714	14.285714286	0 # molecule nr 233
-Ion_Type1_235	6.472887714	5.714285714	18.151425143	0 # molecule nr 234
-Ion_Type1_236	6.472887714	5.714285714	17.142857143	0 # molecule nr 235
-Ion_Type1_237	6.472887714	8.571428571	1.008568000	0 # molecule nr 236
-Ion_Type1_238	6.472887714	8.571428571	0.000000000	0 # molecule nr 237
-Ion_Type1_239	6.472887714	8.571428571	3.865710857	0 # molecule nr 238
-Ion_Type1_240	6.472887714	8.571428571	2.857142857	0 # molecule nr 239
-Ion_Type1_241	6.472887714	8.571428571	6.722853714	0 # molecule nr 240
-Ion_Type1_242	6.472887714	8.571428571	5.714285714	0 # molecule nr 241
-Ion_Type1_243	6.472887714	8.571428571	9.579996571	0 # molecule nr 242
-Ion_Type1_244	6.472887714	8.571428571	8.571428571	0 # molecule nr 243
-Ion_Type1_245	6.472887714	8.571428571	12.437139429	0 # molecule nr 244
-Ion_Type1_246	6.472887714	8.571428571	11.428571429	0 # molecule nr 245
-Ion_Type1_247	6.472887714	8.571428571	15.294282286	0 # molecule nr 246
-Ion_Type1_248	6.472887714	8.571428571	14.285714286	0 # molecule nr 247
-Ion_Type1_249	6.472887714	8.571428571	18.151425143	0 # molecule nr 248
-Ion_Type1_250	6.472887714	8.571428571	17.142857143	0 # molecule nr 249
-Ion_Type1_251	6.472887714	11.428571429	1.008568000	0 # molecule nr 250
-Ion_Type1_252	6.472887714	11.428571429	0.000000000	0 # molecule nr 251
-Ion_Type1_253	6.472887714	11.428571429	3.865710857	0 # molecule nr 252
-Ion_Type1_254	6.472887714	11.428571429	2.857142857	0 # molecule nr 253
-Ion_Type1_255	6.472887714	11.428571429	6.722853714	0 # molecule nr 254
-Ion_Type1_256	6.472887714	11.428571429	5.714285714	0 # molecule nr 255
-Ion_Type1_257	6.472887714	11.428571429	9.579996571	0 # molecule nr 256
-Ion_Type1_258	6.472887714	11.428571429	8.571428571	0 # molecule nr 257
-Ion_Type1_259	6.472887714	11.428571429	12.437139429	0 # molecule nr 258
-Ion_Type1_260	6.472887714	11.428571429	11.428571429	0 # molecule nr 259
-Ion_Type1_261	6.472887714	11.428571429	15.294282286	0 # molecule nr 260
-Ion_Type1_262	6.472887714	11.428571429	14.285714286	0 # molecule nr 261
-Ion_Type1_263	6.472887714	11.428571429	18.151425143	0 # molecule nr 262
-Ion_Type1_264	6.472887714	11.428571429	17.142857143	0 # molecule nr 263
-Ion_Type1_265	6.472887714	14.285714286	1.008568000	0 # molecule nr 264
-Ion_Type1_266	6.472887714	14.285714286	0.000000000	0 # molecule nr 265
-Ion_Type1_267	6.472887714	14.285714286	3.865710857	0 # molecule nr 266
-Ion_Type1_268	6.472887714	14.285714286	2.857142857	0 # molecule nr 267
-Ion_Type1_269	6.472887714	14.285714286	6.722853714	0 # molecule nr 268
-Ion_Type1_270	6.472887714	14.285714286	5.714285714	0 # molecule nr 269
-Ion_Type1_271	6.472887714	14.285714286	9.579996571	0 # molecule nr 270
-Ion_Type1_272	6.472887714	14.285714286	8.571428571	0 # molecule nr 271
-Ion_Type1_273	6.472887714	14.285714286	12.437139429	0 # molecule nr 272
-Ion_Type1_274	6.472887714	14.285714286	11.428571429	0 # molecule nr 273
-Ion_Type1_275	6.472887714	14.285714286	15.294282286	0 # molecule nr 274
-Ion_Type1_276	6.472887714	14.285714286	14.285714286	0 # molecule nr 275
-Ion_Type1_277	6.472887714	14.285714286	18.151425143	0 # molecule nr 276
-Ion_Type1_278	6.472887714	14.285714286	17.142857143	0 # molecule nr 277
-Ion_Type1_279	6.472887714	17.142857143	1.008568000	0 # molecule nr 278
-Ion_Type1_280	6.472887714	17.142857143	0.000000000	0 # molecule nr 279
-Ion_Type1_281	6.472887714	17.142857143	3.865710857	0 # molecule nr 280
-Ion_Type1_282	6.472887714	17.142857143	2.857142857	0 # molecule nr 281
-Ion_Type1_283	6.472887714	17.142857143	6.722853714	0 # molecule nr 282
-Ion_Type1_284	6.472887714	17.142857143	5.714285714	0 # molecule nr 283
-Ion_Type1_285	6.472887714	17.142857143	9.579996571	0 # molecule nr 284
-Ion_Type1_286	6.472887714	17.142857143	8.571428571	0 # molecule nr 285
-Ion_Type1_287	6.472887714	17.142857143	12.437139429	0 # molecule nr 286
-Ion_Type1_288	6.472887714	17.142857143	11.428571429	0 # molecule nr 287
-Ion_Type1_289	6.472887714	17.142857143	15.294282286	0 # molecule nr 288
-Ion_Type1_290	6.472887714	17.142857143	14.285714286	0 # molecule nr 289
-Ion_Type1_291	6.472887714	17.142857143	18.151425143	0 # molecule nr 290
-Ion_Type1_292	6.472887714	17.142857143	17.142857143	0 # molecule nr 291
-Ion_Type1_293	9.330030571	0.000000000	1.008568000	0 # molecule nr 292
-Ion_Type1_294	9.330030571	0.000000000	0.000000000	0 # molecule nr 293
-Ion_Type1_295	9.330030571	0.000000000	3.865710857	0 # molecule nr 294
-Ion_Type1_296	9.330030571	0.000000000	2.857142857	0 # molecule nr 295
-Ion_Type1_297	9.330030571	0.000000000	6.722853714	0 # molecule nr 296
-Ion_Type1_298	9.330030571	0.000000000	5.714285714	0 # molecule nr 297
-Ion_Type1_299	9.330030571	0.000000000	9.579996571	0 # molecule nr 298
-Ion_Type1_300	9.330030571	0.000000000	8.571428571	0 # molecule nr 299
-Ion_Type1_301	9.330030571	0.000000000	12.437139429	0 # molecule nr 300
-Ion_Type1_302	9.330030571	0.000000000	11.428571429	0 # molecule nr 301
-Ion_Type1_303	9.330030571	0.000000000	15.294282286	0 # molecule nr 302
-Ion_Type1_304	9.330030571	0.000000000	14.285714286	0 # molecule nr 303
-Ion_Type1_305	9.330030571	0.000000000	18.151425143	0 # molecule nr 304
-Ion_Type1_306	9.330030571	0.000000000	17.142857143	0 # molecule nr 305
-Ion_Type1_307	9.330030571	2.857142857	1.008568000	0 # molecule nr 306
-Ion_Type1_308	9.330030571	2.857142857	0.000000000	0 # molecule nr 307
-Ion_Type1_309	9.330030571	2.857142857	9.579996571	0 # molecule nr 308
-Ion_Type1_310	9.330030571	2.857142857	8.571428571	0 # molecule nr 309
-Ion_Type1_311	9.330030571	2.857142857	12.437139429	0 # molecule nr 310
-Ion_Type1_312	9.330030571	2.857142857	11.428571429	0 # molecule nr 311
-Ion_Type1_313	9.330030571	2.857142857	15.294282286	0 # molecule nr 312
-Ion_Type1_314	9.330030571	2.857142857	14.285714286	0 # molecule nr 313
-Ion_Type1_315	9.330030571	2.857142857	18.151425143	0 # molecule nr 314
-Ion_Type1_316	9.330030571	2.857142857	17.142857143	0 # molecule nr 315
-Ion_Type1_317	9.330030571	5.714285714	1.008568000	0 # molecule nr 316
-Ion_Type1_318	9.330030571	5.714285714	0.000000000	0 # molecule nr 317
-Ion_Type1_319	9.330030571	5.714285714	9.579996571	0 # molecule nr 318
-Ion_Type1_320	9.330030571	5.714285714	8.571428571	0 # molecule nr 319
-Ion_Type1_321	9.330030571	5.714285714	12.437139429	0 # molecule nr 320
-Ion_Type1_322	9.330030571	5.714285714	11.428571429	0 # molecule nr 321
-Ion_Type1_323	9.330030571	5.714285714	15.294282286	0 # molecule nr 322
-Ion_Type1_324	9.330030571	5.714285714	14.285714286	0 # molecule nr 323
-Ion_Type1_325	9.330030571	5.714285714	18.151425143	0 # molecule nr 324
-Ion_Type1_326	9.330030571	5.714285714	17.142857143	0 # molecule nr 325
-Ion_Type1_327	9.330030571	8.571428571	1.008568000	0 # molecule nr 326
-Ion_Type1_328	9.330030571	8.571428571	0.000000000	0 # molecule nr 327
-Ion_Type1_329	9.330030571	8.571428571	3.865710857	0 # molecule nr 328
-Ion_Type1_330	9.330030571	8.571428571	2.857142857	0 # molecule nr 329
-Ion_Type1_331	9.330030571	8.571428571	6.722853714	0 # molecule nr 330
-Ion_Type1_332	9.330030571	8.571428571	5.714285714	0 # molecule nr 331
-Ion_Type1_333	9.330030571	8.571428571	9.579996571	0 # molecule nr 332
-Ion_Type1_334	9.330030571	8.571428571	8.571428571	0 # molecule nr 333
-Ion_Type1_335	9.330030571	8.571428571	12.437139429	0 # molecule nr 334
-Ion_Type1_336	9.330030571	8.571428571	11.428571429	0 # molecule nr 335
-Ion_Type1_337	9.330030571	8.571428571	15.294282286	0 # molecule nr 336
-Ion_Type1_338	9.330030571	8.571428571	14.285714286	0 # molecule nr 337
-Ion_Type1_339	9.330030571	8.571428571	18.151425143	0 # molecule nr 338
-Ion_Type1_340	9.330030571	8.571428571	17.142857143	0 # molecule nr 339
-Ion_Type1_341	9.330030571	11.428571429	1.008568000	0 # molecule nr 340
-Ion_Type1_342	9.330030571	11.428571429	0.000000000	0 # molecule nr 341
-Ion_Type1_343	9.330030571	11.428571429	3.865710857	0 # molecule nr 342
-Ion_Type1_344	9.330030571	11.428571429	2.857142857	0 # molecule nr 343
-Ion_Type1_345	9.330030571	11.428571429	6.722853714	0 # molecule nr 344
-Ion_Type1_346	9.330030571	11.428571429	5.714285714	0 # molecule nr 345
-Ion_Type1_347	9.330030571	11.428571429	9.579996571	0 # molecule nr 346
-Ion_Type1_348	9.330030571	11.428571429	8.571428571	0 # molecule nr 347
-Ion_Type1_349	9.330030571	11.428571429	12.437139429	0 # molecule nr 348
-Ion_Type1_350	9.330030571	11.428571429	11.428571429	0 # molecule nr 349
-Ion_Type1_351	9.330030571	11.428571429	15.294282286	0 # molecule nr 350
-Ion_Type1_352	9.330030571	11.428571429	14.285714286	0 # molecule nr 351
-Ion_Type1_353	9.330030571	11.428571429	18.151425143	0 # molecule nr 352
-Ion_Type1_354	9.330030571	11.428571429	17.142857143	0 # molecule nr 353
-Ion_Type1_355	9.330030571	14.285714286	1.008568000	0 # molecule nr 354
-Ion_Type1_356	9.330030571	14.285714286	0.000000000	0 # molecule nr 355
-Ion_Type1_357	9.330030571	14.285714286	3.865710857	0 # molecule nr 356
-Ion_Type1_358	9.330030571	14.285714286	2.857142857	0 # molecule nr 357
-Ion_Type1_359	9.330030571	14.285714286	6.722853714	0 # molecule nr 358
-Ion_Type1_360	9.330030571	14.285714286	5.714285714	0 # molecule nr 359
-Ion_Type1_361	9.330030571	14.285714286	9.579996571	0 # molecule nr 360
-Ion_Type1_362	9.330030571	14.285714286	8.571428571	0 # molecule nr 361
-Ion_Type1_363	9.330030571	14.285714286	12.437139429	0 # molecule nr 362
-Ion_Type1_364	9.330030571	14.285714286	11.428571429	0 # molecule nr 363
-Ion_Type1_365	9.330030571	14.285714286	15.294282286	0 # molecule nr 364
-Ion_Type1_366	9.330030571	14.285714286	14.285714286	0 # molecule nr 365
-Ion_Type1_367	9.330030571	14.285714286	18.151425143	0 # molecule nr 366
-Ion_Type1_368	9.330030571	14.285714286	17.142857143	0 # molecule nr 367
-Ion_Type1_369	9.330030571	17.142857143	1.008568000	0 # molecule nr 368
-Ion_Type1_370	9.330030571	17.142857143	0.000000000	0 # molecule nr 369
-Ion_Type1_371	9.330030571	17.142857143	3.865710857	0 # molecule nr 370
-Ion_Type1_372	9.330030571	17.142857143	2.857142857	0 # molecule nr 371
-Ion_Type1_373	9.330030571	17.142857143	6.722853714	0 # molecule nr 372
-Ion_Type1_374	9.330030571	17.142857143	5.714285714	0 # molecule nr 373
-Ion_Type1_375	9.330030571	17.142857143	9.579996571	0 # molecule nr 374
-Ion_Type1_376	9.330030571	17.142857143	8.571428571	0 # molecule nr 375
-Ion_Type1_377	9.330030571	17.142857143	12.437139429	0 # molecule nr 376
-Ion_Type1_378	9.330030571	17.142857143	11.428571429	0 # molecule nr 377
-Ion_Type1_379	9.330030571	17.142857143	15.294282286	0 # molecule nr 378
-Ion_Type1_380	9.330030571	17.142857143	14.285714286	0 # molecule nr 379
-Ion_Type1_381	9.330030571	17.142857143	18.151425143	0 # molecule nr 380
-Ion_Type1_382	9.330030571	17.142857143	17.142857143	0 # molecule nr 381
-Ion_Type1_383	12.187173429	0.000000000	1.008568000	0 # molecule nr 382
-Ion_Type1_384	12.187173429	0.000000000	0.000000000	0 # molecule nr 383
-Ion_Type1_385	12.187173429	0.000000000	3.865710857	0 # molecule nr 384
-Ion_Type1_386	12.187173429	0.000000000	2.857142857	0 # molecule nr 385
-Ion_Type1_387	12.187173429	0.000000000	6.722853714	0 # molecule nr 386
-Ion_Type1_388	12.187173429	0.000000000	5.714285714	0 # molecule nr 387
-Ion_Type1_389	12.187173429	0.000000000	9.579996571	0 # molecule nr 388
-Ion_Type1_390	12.187173429	0.000000000	8.571428571	0 # molecule nr 389
-Ion_Type1_391	12.187173429	0.000000000	12.437139429	0 # molecule nr 390
-Ion_Type1_392	12.187173429	0.000000000	11.428571429	0 # molecule nr 391
-Ion_Type1_393	12.187173429	0.000000000	15.294282286	0 # molecule nr 392
-Ion_Type1_394	12.187173429	0.000000000	14.285714286	0 # molecule nr 393
-Ion_Type1_395	12.187173429	0.000000000	18.151425143	0 # molecule nr 394
-Ion_Type1_396	12.187173429	0.000000000	17.142857143	0 # molecule nr 395
-Ion_Type1_397	12.187173429	2.857142857	1.008568000	0 # molecule nr 396
-Ion_Type1_398	12.187173429	2.857142857	0.000000000	0 # molecule nr 397
-Ion_Type1_399	12.187173429	2.857142857	6.722853714	0 # molecule nr 398
-Ion_Type1_400	12.187173429	2.857142857	5.714285714	0 # molecule nr 399
-Ion_Type1_401	12.187173429	2.857142857	9.579996571	0 # molecule nr 400
-Ion_Type1_402	12.187173429	2.857142857	8.571428571	0 # molecule nr 401
-Ion_Type1_403	12.187173429	2.857142857	12.437139429	0 # molecule nr 402
-Ion_Type1_404	12.187173429	2.857142857	11.428571429	0 # molecule nr 403
-Ion_Type1_405	12.187173429	2.857142857	15.294282286	0 # molecule nr 404
-Ion_Type1_406	12.187173429	2.857142857	14.285714286	0 # molecule nr 405
-Ion_Type1_407	12.187173429	2.857142857	18.151425143	0 # molecule nr 406
-Ion_Type1_408	12.187173429	2.857142857	17.142857143	0 # molecule nr 407
-Ion_Type1_409	12.187173429	5.714285714	1.008568000	0 # molecule nr 408
-Ion_Type1_410	12.187173429	5.714285714	0.000000000	0 # molecule nr 409
-Ion_Type1_411	12.187173429	5.714285714	6.722853714	0 # molecule nr 410
-Ion_Type1_412	12.187173429	5.714285714	5.714285714	0 # molecule nr 411
-Ion_Type1_413	12.187173429	5.714285714	9.579996571	0 # molecule nr 412
-Ion_Type1_414	12.187173429	5.714285714	8.571428571	0 # molecule nr 413
-Ion_Type1_415	12.187173429	5.714285714	12.437139429	0 # molecule nr 414
-Ion_Type1_416	12.187173429	5.714285714	11.428571429	0 # molecule nr 415
-Ion_Type1_417	12.187173429	5.714285714	15.294282286	0 # molecule nr 416
-Ion_Type1_418	12.187173429	5.714285714	14.285714286	0 # molecule nr 417
-Ion_Type1_419	12.187173429	5.714285714	18.151425143	0 # molecule nr 418
-Ion_Type1_420	12.187173429	5.714285714	17.142857143	0 # molecule nr 419
-Ion_Type1_421	12.187173429	8.571428571	1.008568000	0 # molecule nr 420
-Ion_Type1_422	12.187173429	8.571428571	0.000000000	0 # molecule nr 421
-Ion_Type1_423	12.187173429	8.571428571	3.865710857	0 # molecule nr 422
-Ion_Type1_424	12.187173429	8.571428571	2.857142857	0 # molecule nr 423
-Ion_Type1_425	12.187173429	8.571428571	6.722853714	0 # molecule nr 424
-Ion_Type1_426	12.187173429	8.571428571	5.714285714	0 # molecule nr 425
-Ion_Type1_427	12.187173429	8.571428571	9.579996571	0 # molecule nr 426
-Ion_Type1_428	12.187173429	8.571428571	8.571428571	0 # molecule nr 427
-Ion_Type1_429	12.187173429	8.571428571	12.437139429	0 # molecule nr 428
-Ion_Type1_430	12.187173429	8.571428571	11.428571429	0 # molecule nr 429
-Ion_Type1_431	12.187173429	8.571428571	15.294282286	0 # molecule nr 430
-Ion_Type1_432	12.187173429	8.571428571	14.285714286	0 # molecule nr 431
-Ion_Type1_433	12.187173429	8.571428571	18.151425143	0 # molecule nr 432
-Ion_Type1_434	12.187173429	8.571428571	17.142857143	0 # molecule nr 433
-Ion_Type1_435	12.187173429	11.428571429	1.008568000	0 # molecule nr 434
-Ion_Type1_436	12.187173429	11.428571429	0.000000000	0 # molecule nr 435
-Ion_Type1_437	12.187173429	11.428571429	3.865710857	0 # molecule nr 436
-Ion_Type1_438	12.187173429	11.428571429	2.857142857	0 # molecule nr 437
-Ion_Type1_439	12.187173429	11.428571429	6.722853714	0 # molecule nr 438
-Ion_Type1_440	12.187173429	11.428571429	5.714285714	0 # molecule nr 439
-Ion_Type1_441	12.187173429	11.428571429	9.579996571	0 # molecule nr 440
-Ion_Type1_442	12.187173429	11.428571429	8.571428571	0 # molecule nr 441
-Ion_Type1_443	12.187173429	11.428571429	12.437139429	0 # molecule nr 442
-Ion_Type1_444	12.187173429	11.428571429	11.428571429	0 # molecule nr 443
-Ion_Type1_445	12.187173429	11.428571429	15.294282286	0 # molecule nr 444
-Ion_Type1_446	12.187173429	11.428571429	14.285714286	0 # molecule nr 445
-Ion_Type1_447	12.187173429	11.428571429	18.151425143	0 # molecule nr 446
-Ion_Type1_448	12.187173429	11.428571429	17.142857143	0 # molecule nr 447
-Ion_Type1_449	12.187173429	14.285714286	1.008568000	0 # molecule nr 448
-Ion_Type1_450	12.187173429	14.285714286	0.000000000	0 # molecule nr 449
-Ion_Type1_451	12.187173429	14.285714286	3.865710857	0 # molecule nr 450
-Ion_Type1_452	12.187173429	14.285714286	2.857142857	0 # molecule nr 451
-Ion_Type1_453	12.187173429	14.285714286	6.722853714	0 # molecule nr 452
-Ion_Type1_454	12.187173429	14.285714286	5.714285714	0 # molecule nr 453
-Ion_Type1_455	12.187173429	14.285714286	9.579996571	0 # molecule nr 454
-Ion_Type1_456	12.187173429	14.285714286	8.571428571	0 # molecule nr 455
-Ion_Type1_457	12.187173429	14.285714286	12.437139429	0 # molecule nr 456
-Ion_Type1_458	12.187173429	14.285714286	11.428571429	0 # molecule nr 457
-Ion_Type1_459	12.187173429	14.285714286	15.294282286	0 # molecule nr 458
-Ion_Type1_460	12.187173429	14.285714286	14.285714286	0 # molecule nr 459
-Ion_Type1_461	12.187173429	14.285714286	18.151425143	0 # molecule nr 460
-Ion_Type1_462	12.187173429	14.285714286	17.142857143	0 # molecule nr 461
-Ion_Type1_463	12.187173429	17.142857143	1.008568000	0 # molecule nr 462
-Ion_Type1_464	12.187173429	17.142857143	0.000000000	0 # molecule nr 463
-Ion_Type1_465	12.187173429	17.142857143	3.865710857	0 # molecule nr 464
-Ion_Type1_466	12.187173429	17.142857143	2.857142857	0 # molecule nr 465
-Ion_Type1_467	12.187173429	17.142857143	6.722853714	0 # molecule nr 466
-Ion_Type1_468	12.187173429	17.142857143	5.714285714	0 # molecule nr 467
-Ion_Type1_469	12.187173429	17.142857143	9.579996571	0 # molecule nr 468
-Ion_Type1_470	12.187173429	17.142857143	8.571428571	0 # molecule nr 469
-Ion_Type1_471	12.187173429	17.142857143	12.437139429	0 # molecule nr 470
-Ion_Type1_472	12.187173429	17.142857143	11.428571429	0 # molecule nr 471
-Ion_Type1_473	12.187173429	17.142857143	15.294282286	0 # molecule nr 472
-Ion_Type1_474	12.187173429	17.142857143	14.285714286	0 # molecule nr 473
-Ion_Type1_475	12.187173429	17.142857143	18.151425143	0 # molecule nr 474
-Ion_Type1_476	12.187173429	17.142857143	17.142857143	0 # molecule nr 475
-Ion_Type1_477	15.044316286	0.000000000	1.008568000	0 # molecule nr 476
-Ion_Type1_478	15.044316286	0.000000000	0.000000000	0 # molecule nr 477
-Ion_Type1_479	15.044316286	0.000000000	3.865710857	0 # molecule nr 478
-Ion_Type1_480	15.044316286	0.000000000	2.857142857	0 # molecule nr 479
-Ion_Type1_481	15.044316286	0.000000000	6.722853714	0 # molecule nr 480
-Ion_Type1_482	15.044316286	0.000000000	5.714285714	0 # molecule nr 481
-Ion_Type1_483	15.044316286	0.000000000	9.579996571	0 # molecule nr 482
-Ion_Type1_484	15.044316286	0.000000000	8.571428571	0 # molecule nr 483
-Ion_Type1_485	15.044316286	0.000000000	12.437139429	0 # molecule nr 484
-Ion_Type1_486	15.044316286	0.000000000	11.428571429	0 # molecule nr 485
-Ion_Type1_487	15.044316286	0.000000000	15.294282286	0 # molecule nr 486
-Ion_Type1_488	15.044316286	0.000000000	14.285714286	0 # molecule nr 487
-Ion_Type1_489	15.044316286	0.000000000	18.151425143	0 # molecule nr 488
-Ion_Type1_490	15.044316286	0.000000000	17.142857143	0 # molecule nr 489
-Ion_Type1_491	15.044316286	2.857142857	1.008568000	0 # molecule nr 490
-Ion_Type1_492	15.044316286	2.857142857	0.000000000	0 # molecule nr 491
-Ion_Type1_493	15.044316286	2.857142857	3.865710857	0 # molecule nr 492
-Ion_Type1_494	15.044316286	2.857142857	2.857142857	0 # molecule nr 493
-Ion_Type1_495	15.044316286	2.857142857	6.722853714	0 # molecule nr 494
-Ion_Type1_496	15.044316286	2.857142857	5.714285714	0 # molecule nr 495
-Ion_Type1_497	15.044316286	2.857142857	9.579996571	0 # molecule nr 496
-Ion_Type1_498	15.044316286	2.857142857	8.571428571	0 # molecule nr 497
-Ion_Type1_499	15.044316286	2.857142857	12.437139429	0 # molecule nr 498
-Ion_Type1_500	15.044316286	2.857142857	11.428571429	0 # molecule nr 499
-Ion_Type1_501	15.044316286	2.857142857	15.294282286	0 # molecule nr 500
-Ion_Type1_502	15.044316286	2.857142857	14.285714286	0 # molecule nr 501
-Ion_Type1_503	15.044316286	2.857142857	18.151425143	0 # molecule nr 502
-Ion_Type1_504	15.044316286	2.857142857	17.142857143	0 # molecule nr 503
-Ion_Type1_505	15.044316286	5.714285714	1.008568000	0 # molecule nr 504
-Ion_Type1_506	15.044316286	5.714285714	0.000000000	0 # molecule nr 505
-Ion_Type1_507	15.044316286	5.714285714	3.865710857	0 # molecule nr 506
-Ion_Type1_508	15.044316286	5.714285714	2.857142857	0 # molecule nr 507
-Ion_Type1_509	15.044316286	5.714285714	6.722853714	0 # molecule nr 508
-Ion_Type1_510	15.044316286	5.714285714	5.714285714	0 # molecule nr 509
-Ion_Type1_511	15.044316286	5.714285714	9.579996571	0 # molecule nr 510
-Ion_Type1_512	15.044316286	5.714285714	8.571428571	0 # molecule nr 511
-Ion_Type1_513	15.044316286	5.714285714	12.437139429	0 # molecule nr 512
-Ion_Type1_514	15.044316286	5.714285714	11.428571429	0 # molecule nr 513
-Ion_Type1_515	15.044316286	5.714285714	15.294282286	0 # molecule nr 514
-Ion_Type1_516	15.044316286	5.714285714	14.285714286	0 # molecule nr 515
-Ion_Type1_517	15.044316286	5.714285714	18.151425143	0 # molecule nr 516
-Ion_Type1_518	15.044316286	5.714285714	17.142857143	0 # molecule nr 517
-Ion_Type1_519	15.044316286	8.571428571	1.008568000	0 # molecule nr 518
-Ion_Type1_520	15.044316286	8.571428571	0.000000000	0 # molecule nr 519
-Ion_Type1_521	15.044316286	8.571428571	3.865710857	0 # molecule nr 520
-Ion_Type1_522	15.044316286	8.571428571	2.857142857	0 # molecule nr 521
-Ion_Type1_523	15.044316286	8.571428571	6.722853714	0 # molecule nr 522
-Ion_Type1_524	15.044316286	8.571428571	5.714285714	0 # molecule nr 523
-Ion_Type1_525	15.044316286	8.571428571	9.579996571	0 # molecule nr 524
-Ion_Type1_526	15.044316286	8.571428571	8.571428571	0 # molecule nr 525
-Ion_Type1_527	15.044316286	8.571428571	12.437139429	0 # molecule nr 526
-Ion_Type1_528	15.044316286	8.571428571	11.428571429	0 # molecule nr 527
-Ion_Type1_529	15.044316286	8.571428571	15.294282286	0 # molecule nr 528
-Ion_Type1_530	15.044316286	8.571428571	14.285714286	0 # molecule nr 529
-Ion_Type1_531	15.044316286	8.571428571	18.151425143	0 # molecule nr 530
-Ion_Type1_532	15.044316286	8.571428571	17.142857143	0 # molecule nr 531
-Ion_Type1_533	15.044316286	11.428571429	1.008568000	0 # molecule nr 532
-Ion_Type1_534	15.044316286	11.428571429	0.000000000	0 # molecule nr 533
-Ion_Type1_535	15.044316286	11.428571429	3.865710857	0 # molecule nr 534
-Ion_Type1_536	15.044316286	11.428571429	2.857142857	0 # molecule nr 535
-Ion_Type1_537	15.044316286	11.428571429	6.722853714	0 # molecule nr 536
-Ion_Type1_538	15.044316286	11.428571429	5.714285714	0 # molecule nr 537
-Ion_Type1_539	15.044316286	11.428571429	9.579996571	0 # molecule nr 538
-Ion_Type1_540	15.044316286	11.428571429	8.571428571	0 # molecule nr 539
-Ion_Type1_541	15.044316286	11.428571429	12.437139429	0 # molecule nr 540
-Ion_Type1_542	15.044316286	11.428571429	11.428571429	0 # molecule nr 541
-Ion_Type1_543	15.044316286	11.428571429	15.294282286	0 # molecule nr 542
-Ion_Type1_544	15.044316286	11.428571429	14.285714286	0 # molecule nr 543
-Ion_Type1_545	15.044316286	11.428571429	18.151425143	0 # molecule nr 544
-Ion_Type1_546	15.044316286	11.428571429	17.142857143	0 # molecule nr 545
-Ion_Type1_547	15.044316286	14.285714286	1.008568000	0 # molecule nr 546
-Ion_Type1_548	15.044316286	14.285714286	0.000000000	0 # molecule nr 547
-Ion_Type1_549	15.044316286	14.285714286	3.865710857	0 # molecule nr 548
-Ion_Type1_550	15.044316286	14.285714286	2.857142857	0 # molecule nr 549
-Ion_Type1_551	15.044316286	14.285714286	6.722853714	0 # molecule nr 550
-Ion_Type1_552	15.044316286	14.285714286	5.714285714	0 # molecule nr 551
-Ion_Type1_553	15.044316286	14.285714286	9.579996571	0 # molecule nr 552
-Ion_Type1_554	15.044316286	14.285714286	8.571428571	0 # molecule nr 553
-Ion_Type1_555	15.044316286	14.285714286	12.437139429	0 # molecule nr 554
-Ion_Type1_556	15.044316286	14.285714286	11.428571429	0 # molecule nr 555
-Ion_Type1_557	15.044316286	14.285714286	15.294282286	0 # molecule nr 556
-Ion_Type1_558	15.044316286	14.285714286	14.285714286	0 # molecule nr 557
-Ion_Type1_559	15.044316286	14.285714286	18.151425143	0 # molecule nr 558
-Ion_Type1_560	15.044316286	14.285714286	17.142857143	0 # molecule nr 559
-Ion_Type1_561	15.044316286	17.142857143	1.008568000	0 # molecule nr 560
-Ion_Type1_562	15.044316286	17.142857143	0.000000000	0 # molecule nr 561
-Ion_Type1_563	15.044316286	17.142857143	3.865710857	0 # molecule nr 562
-Ion_Type1_564	15.044316286	17.142857143	2.857142857	0 # molecule nr 563
-Ion_Type1_565	15.044316286	17.142857143	6.722853714	0 # molecule nr 564
-Ion_Type1_566	15.044316286	17.142857143	5.714285714	0 # molecule nr 565
-Ion_Type1_567	15.044316286	17.142857143	9.579996571	0 # molecule nr 566
-Ion_Type1_568	15.044316286	17.142857143	8.571428571	0 # molecule nr 567
-Ion_Type1_569	15.044316286	17.142857143	12.437139429	0 # molecule nr 568
-Ion_Type1_570	15.044316286	17.142857143	11.428571429	0 # molecule nr 569
-Ion_Type1_571	15.044316286	17.142857143	15.294282286	0 # molecule nr 570
-Ion_Type1_572	15.044316286	17.142857143	14.285714286	0 # molecule nr 571
-Ion_Type1_573	15.044316286	17.142857143	18.151425143	0 # molecule nr 572
-Ion_Type1_574	15.044316286	17.142857143	17.142857143	0 # molecule nr 573
-Ion_Type1_575	17.901459143	0.000000000	1.008568000	0 # molecule nr 574
-Ion_Type1_576	17.901459143	0.000000000	0.000000000	0 # molecule nr 575
-Ion_Type1_577	17.901459143	0.000000000	3.865710857	0 # molecule nr 576
-Ion_Type1_578	17.901459143	0.000000000	2.857142857	0 # molecule nr 577
-Ion_Type1_579	17.901459143	0.000000000	6.722853714	0 # molecule nr 578
-Ion_Type1_580	17.901459143	0.000000000	5.714285714	0 # molecule nr 579
-Ion_Type1_581	17.901459143	0.000000000	9.579996571	0 # molecule nr 580
-Ion_Type1_582	17.901459143	0.000000000	8.571428571	0 # molecule nr 581
-Ion_Type1_583	17.901459143	0.000000000	12.437139429	0 # molecule nr 582
-Ion_Type1_584	17.901459143	0.000000000	11.428571429	0 # molecule nr 583
-Ion_Type1_585	17.901459143	0.000000000	15.294282286	0 # molecule nr 584
-Ion_Type1_586	17.901459143	0.000000000	14.285714286	0 # molecule nr 585
-Ion_Type1_587	17.901459143	0.000000000	18.151425143	0 # molecule nr 586
-Ion_Type1_588	17.901459143	0.000000000	17.142857143	0 # molecule nr 587
-Ion_Type1_589	17.901459143	2.857142857	1.008568000	0 # molecule nr 588
-Ion_Type1_590	17.901459143	2.857142857	0.000000000	0 # molecule nr 589
-Ion_Type1_591	17.901459143	2.857142857	3.865710857	0 # molecule nr 590
-Ion_Type1_592	17.901459143	2.857142857	2.857142857	0 # molecule nr 591
-Ion_Type1_593	17.901459143	2.857142857	6.722853714	0 # molecule nr 592
-Ion_Type1_594	17.901459143	2.857142857	5.714285714	0 # molecule nr 593
-Ion_Type1_595	17.901459143	2.857142857	9.579996571	0 # molecule nr 594
-Ion_Type1_596	17.901459143	2.857142857	8.571428571	0 # molecule nr 595
-Ion_Type1_597	17.901459143	2.857142857	12.437139429	0 # molecule nr 596
-Ion_Type1_598	17.901459143	2.857142857	11.428571429	0 # molecule nr 597
-Ion_Type1_599	17.901459143	2.857142857	15.294282286	0 # molecule nr 598
-Ion_Type1_600	17.901459143	2.857142857	14.285714286	0 # molecule nr 599
-Ion_Type1_601	17.901459143	2.857142857	18.151425143	0 # molecule nr 600
-Ion_Type1_602	17.901459143	2.857142857	17.142857143	0 # molecule nr 601
-Ion_Type1_603	17.901459143	5.714285714	1.008568000	0 # molecule nr 602
-Ion_Type1_604	17.901459143	5.714285714	0.000000000	0 # molecule nr 603
-Ion_Type1_605	17.901459143	5.714285714	3.865710857	0 # molecule nr 604
-Ion_Type1_606	17.901459143	5.714285714	2.857142857	0 # molecule nr 605
-Ion_Type1_607	17.901459143	5.714285714	6.722853714	0 # molecule nr 606
-Ion_Type1_608	17.901459143	5.714285714	5.714285714	0 # molecule nr 607
-Ion_Type1_609	17.901459143	5.714285714	9.579996571	0 # molecule nr 608
-Ion_Type1_610	17.901459143	5.714285714	8.571428571	0 # molecule nr 609
-Ion_Type1_611	17.901459143	5.714285714	12.437139429	0 # molecule nr 610
-Ion_Type1_612	17.901459143	5.714285714	11.428571429	0 # molecule nr 611
-Ion_Type1_613	17.901459143	5.714285714	15.294282286	0 # molecule nr 612
-Ion_Type1_614	17.901459143	5.714285714	14.285714286	0 # molecule nr 613
-Ion_Type1_615	17.901459143	5.714285714	18.151425143	0 # molecule nr 614
-Ion_Type1_616	17.901459143	5.714285714	17.142857143	0 # molecule nr 615
-Ion_Type1_617	17.901459143	8.571428571	1.008568000	0 # molecule nr 616
-Ion_Type1_618	17.901459143	8.571428571	0.000000000	0 # molecule nr 617
-Ion_Type1_619	17.901459143	8.571428571	3.865710857	0 # molecule nr 618
-Ion_Type1_620	17.901459143	8.571428571	2.857142857	0 # molecule nr 619
-Ion_Type1_621	17.901459143	8.571428571	6.722853714	0 # molecule nr 620
-Ion_Type1_622	17.901459143	8.571428571	5.714285714	0 # molecule nr 621
-Ion_Type1_623	17.901459143	8.571428571	9.579996571	0 # molecule nr 622
-Ion_Type1_624	17.901459143	8.571428571	8.571428571	0 # molecule nr 623
-Ion_Type1_625	17.901459143	8.571428571	12.437139429	0 # molecule nr 624
-Ion_Type1_626	17.901459143	8.571428571	11.428571429	0 # molecule nr 625
-Ion_Type1_627	17.901459143	8.571428571	15.294282286	0 # molecule nr 626
-Ion_Type1_628	17.901459143	8.571428571	14.285714286	0 # molecule nr 627
-Ion_Type1_629	17.901459143	8.571428571	18.151425143	0 # molecule nr 628
-Ion_Type1_630	17.901459143	8.571428571	17.142857143	0 # molecule nr 629
-Ion_Type1_631	17.901459143	11.428571429	1.008568000	0 # molecule nr 630
-Ion_Type1_632	17.901459143	11.428571429	0.000000000	0 # molecule nr 631
-Ion_Type1_633	17.901459143	11.428571429	3.865710857	0 # molecule nr 632
-Ion_Type1_634	17.901459143	11.428571429	2.857142857	0 # molecule nr 633
-Ion_Type1_635	17.901459143	11.428571429	6.722853714	0 # molecule nr 634
-Ion_Type1_636	17.901459143	11.428571429	5.714285714	0 # molecule nr 635
-Ion_Type1_637	17.901459143	11.428571429	9.579996571	0 # molecule nr 636
-Ion_Type1_638	17.901459143	11.428571429	8.571428571	0 # molecule nr 637
-Ion_Type1_639	17.901459143	11.428571429	12.437139429	0 # molecule nr 638
-Ion_Type1_640	17.901459143	11.428571429	11.428571429	0 # molecule nr 639
-Ion_Type1_641	17.901459143	11.428571429	15.294282286	0 # molecule nr 640
-Ion_Type1_642	17.901459143	11.428571429	14.285714286	0 # molecule nr 641
-Ion_Type1_643	17.901459143	11.428571429	18.151425143	0 # molecule nr 642
-Ion_Type1_644	17.901459143	11.428571429	17.142857143	0 # molecule nr 643
-Ion_Type1_645	17.901459143	14.285714286	1.008568000	0 # molecule nr 644
-Ion_Type1_646	17.901459143	14.285714286	0.000000000	0 # molecule nr 645
-Ion_Type1_647	17.901459143	14.285714286	3.865710857	0 # molecule nr 646
-Ion_Type1_648	17.901459143	14.285714286	2.857142857	0 # molecule nr 647
-Ion_Type1_649	17.901459143	14.285714286	6.722853714	0 # molecule nr 648
-Ion_Type1_650	17.901459143	14.285714286	5.714285714	0 # molecule nr 649
-Ion_Type1_651	17.901459143	14.285714286	9.579996571	0 # molecule nr 650
-Ion_Type1_652	17.901459143	14.285714286	8.571428571	0 # molecule nr 651
-Ion_Type1_653	17.901459143	14.285714286	12.437139429	0 # molecule nr 652
-Ion_Type1_654	17.901459143	14.285714286	11.428571429	0 # molecule nr 653
-Ion_Type1_655	17.901459143	14.285714286	15.294282286	0 # molecule nr 654
-Ion_Type1_656	17.901459143	14.285714286	14.285714286	0 # molecule nr 655
-Ion_Type1_657	17.901459143	14.285714286	18.151425143	0 # molecule nr 656
-Ion_Type1_658	17.901459143	14.285714286	17.142857143	0 # molecule nr 657
-Ion_Type1_659	17.901459143	17.142857143	1.008568000	0 # molecule nr 658
-Ion_Type1_660	17.901459143	17.142857143	0.000000000	0 # molecule nr 659
-Ion_Type1_661	17.901459143	17.142857143	3.865710857	0 # molecule nr 660
-Ion_Type1_662	17.901459143	17.142857143	2.857142857	0 # molecule nr 661
-Ion_Type1_663	17.901459143	17.142857143	6.722853714	0 # molecule nr 662
-Ion_Type1_664	17.901459143	17.142857143	5.714285714	0 # molecule nr 663
-Ion_Type1_665	17.901459143	17.142857143	9.579996571	0 # molecule nr 664
-Ion_Type1_666	17.901459143	17.142857143	8.571428571	0 # molecule nr 665
-Ion_Type1_667	17.901459143	17.142857143	12.437139429	0 # molecule nr 666
-Ion_Type1_668	17.901459143	17.142857143	11.428571429	0 # molecule nr 667
-Ion_Type1_669	17.901459143	17.142857143	15.294282286	0 # molecule nr 668
-Ion_Type1_670	17.901459143	17.142857143	14.285714286	0 # molecule nr 669
-Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 670
-Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 671
-Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 672
-Ion_Type3_1	17.142857143	17.142857143	17.647141143	0 # molecule nr 673
-Ion_Type3_2	0.000000000	0.000000000	6.218569714	0 # molecule nr 674
-Ion_Type3_3	0.000000000	0.000000000	9.075712571	0 # molecule nr 675
-Ion_Type3_4	0.000000000	0.000000000	11.932855429	0 # molecule nr 676
-Ion_Type3_5	0.000000000	0.000000000	14.789998286	0 # molecule nr 677
-Ion_Type3_6	0.000000000	0.000000000	17.647141143	0 # molecule nr 678
-Ion_Type3_7	0.000000000	2.857142857	0.504284000	0 # molecule nr 679
-Ion_Type3_8	0.000000000	2.857142857	3.361426857	0 # molecule nr 680
-Ion_Type3_9	0.000000000	2.857142857	6.218569714	0 # molecule nr 681
-Ion_Type3_10	0.000000000	2.857142857	9.075712571	0 # molecule nr 682
-Ion_Type3_11	0.000000000	2.857142857	11.932855429	0 # molecule nr 683
-Ion_Type3_12	0.000000000	2.857142857	14.789998286	0 # molecule nr 684
-Ion_Type3_13	0.000000000	2.857142857	17.647141143	0 # molecule nr 685
-Ion_Type3_14	0.000000000	5.714285714	0.504284000	0 # molecule nr 686
-Ion_Type3_15	0.000000000	5.714285714	3.361426857	0 # molecule nr 687
-Ion_Type3_16	0.000000000	5.714285714	6.218569714	0 # molecule nr 688
-Ion_Type3_17	0.000000000	5.714285714	9.075712571	0 # molecule nr 689
-Ion_Type3_18	0.000000000	5.714285714	11.932855429	0 # molecule nr 690
-Ion_Type3_19	0.000000000	5.714285714	14.789998286	0 # molecule nr 691
-Ion_Type3_20	0.000000000	5.714285714	17.647141143	0 # molecule nr 692
-Ion_Type3_21	0.000000000	8.571428571	0.504284000	0 # molecule nr 693
-Ion_Type3_22	0.000000000	8.571428571	3.361426857	0 # molecule nr 694
-Ion_Type3_23	0.000000000	8.571428571	6.218569714	0 # molecule nr 695
-Ion_Type3_24	0.000000000	8.571428571	9.075712571	0 # molecule nr 696
-Ion_Type3_25	0.000000000	8.571428571	11.932855429	0 # molecule nr 697
-Ion_Type3_26	0.000000000	8.571428571	14.789998286	0 # molecule nr 698
-Ion_Type3_27	0.000000000	8.571428571	17.647141143	0 # molecule nr 699
-Ion_Type3_28	0.000000000	11.428571429	0.504284000	0 # molecule nr 700
-Ion_Type3_29	0.000000000	11.428571429	3.361426857	0 # molecule nr 701
-Ion_Type3_30	0.000000000	11.428571429	6.218569714	0 # molecule nr 702
-Ion_Type3_31	0.000000000	11.428571429	9.075712571	0 # molecule nr 703
-Ion_Type3_32	0.000000000	11.428571429	11.932855429	0 # molecule nr 704
-Ion_Type3_33	0.000000000	11.428571429	14.789998286	0 # molecule nr 705
-Ion_Type3_34	0.000000000	11.428571429	17.647141143	0 # molecule nr 706
-Ion_Type3_35	0.000000000	14.285714286	0.504284000	0 # molecule nr 707
-Ion_Type3_36	0.000000000	14.285714286	3.361426857	0 # molecule nr 708
-Ion_Type3_37	0.000000000	14.285714286	6.218569714	0 # molecule nr 709
-Ion_Type3_38	0.000000000	14.285714286	9.075712571	0 # molecule nr 710
-Ion_Type3_39	0.000000000	14.285714286	11.932855429	0 # molecule nr 711
-Ion_Type3_40	0.000000000	14.285714286	14.789998286	0 # molecule nr 712
-Ion_Type3_41	0.000000000	14.285714286	17.647141143	0 # molecule nr 713
-Ion_Type3_42	0.000000000	17.142857143	0.504284000	0 # molecule nr 714
-Ion_Type3_43	0.000000000	17.142857143	3.361426857	0 # molecule nr 715
-Ion_Type3_44	0.000000000	17.142857143	6.218569714	0 # molecule nr 716
-Ion_Type3_45	0.000000000	17.142857143	9.075712571	0 # molecule nr 717
-Ion_Type3_46	0.000000000	17.142857143	11.932855429	0 # molecule nr 718
-Ion_Type3_47	0.000000000	17.142857143	14.789998286	0 # molecule nr 719
-Ion_Type3_48	0.000000000	17.142857143	17.647141143	0 # molecule nr 720
-Ion_Type3_49	2.857142857	0.000000000	3.361426857	0 # molecule nr 721
-Ion_Type3_50	2.857142857	0.000000000	6.218569714	0 # molecule nr 722
-Ion_Type3_51	2.857142857	0.000000000	9.075712571	0 # molecule nr 723
-Ion_Type3_52	2.857142857	0.000000000	11.932855429	0 # molecule nr 724
-Ion_Type3_53	2.857142857	0.000000000	14.789998286	0 # molecule nr 725
-Ion_Type3_54	2.857142857	0.000000000	17.647141143	0 # molecule nr 726
-Ion_Type3_55	2.857142857	2.857142857	0.504284000	0 # molecule nr 727
-Ion_Type3_56	2.857142857	2.857142857	3.361426857	0 # molecule nr 728
-Ion_Type3_57	2.857142857	2.857142857	6.218569714	0 # molecule nr 729
-Ion_Type3_58	2.857142857	2.857142857	9.075712571	0 # molecule nr 730
-Ion_Type3_59	2.857142857	2.857142857	11.932855429	0 # molecule nr 731
-Ion_Type3_60	2.857142857	2.857142857	14.789998286	0 # molecule nr 732
-Ion_Type3_61	2.857142857	2.857142857	17.647141143	0 # molecule nr 733
-Ion_Type3_62	2.857142857	5.714285714	0.504284000	0 # molecule nr 734
-Ion_Type3_63	2.857142857	5.714285714	3.361426857	0 # molecule nr 735
-Ion_Type3_64	2.857142857	5.714285714	6.218569714	0 # molecule nr 736
-Ion_Type3_65	2.857142857	5.714285714	9.075712571	0 # molecule nr 737
-Ion_Type3_66	2.857142857	5.714285714	11.932855429	0 # molecule nr 738
-Ion_Type3_67	2.857142857	5.714285714	14.789998286	0 # molecule nr 739
-Ion_Type3_68	2.857142857	5.714285714	17.647141143	0 # molecule nr 740
-Ion_Type3_69	2.857142857	8.571428571	0.504284000	0 # molecule nr 741
-Ion_Type3_70	2.857142857	8.571428571	3.361426857	0 # molecule nr 742
-Ion_Type3_71	2.857142857	8.571428571	6.218569714	0 # molecule nr 743
-Ion_Type3_72	2.857142857	8.571428571	9.075712571	0 # molecule nr 744
-Ion_Type3_73	2.857142857	8.571428571	11.932855429	0 # molecule nr 745
-Ion_Type3_74	2.857142857	8.571428571	14.789998286	0 # molecule nr 746
-Ion_Type3_75	2.857142857	8.571428571	17.647141143	0 # molecule nr 747
-Ion_Type3_76	2.857142857	11.428571429	0.504284000	0 # molecule nr 748
-Ion_Type3_77	2.857142857	11.428571429	3.361426857	0 # molecule nr 749
-Ion_Type3_78	2.857142857	11.428571429	6.218569714	0 # molecule nr 750
-Ion_Type3_79	2.857142857	11.428571429	9.075712571	0 # molecule nr 751
-Ion_Type3_80	2.857142857	11.428571429	11.932855429	0 # molecule nr 752
-Ion_Type3_81	2.857142857	11.428571429	14.789998286	0 # molecule nr 753
-Ion_Type3_82	2.857142857	11.428571429	17.647141143	0 # molecule nr 754
-Ion_Type3_83	2.857142857	14.285714286	0.504284000	0 # molecule nr 755
-Ion_Type3_84	2.857142857	14.285714286	3.361426857	0 # molecule nr 756
-Ion_Type3_85	2.857142857	14.285714286	6.218569714	0 # molecule nr 757
-Ion_Type3_86	2.857142857	14.285714286	9.075712571	0 # molecule nr 758
-Ion_Type3_87	2.857142857	14.285714286	11.932855429	0 # molecule nr 759
-Ion_Type3_88	2.857142857	14.285714286	14.789998286	0 # molecule nr 760
-Ion_Type3_89	2.857142857	14.285714286	17.647141143	0 # molecule nr 761
-Ion_Type3_90	2.857142857	17.142857143	0.504284000	0 # molecule nr 762
-Ion_Type3_91	2.857142857	17.142857143	3.361426857	0 # molecule nr 763
-Ion_Type3_92	2.857142857	17.142857143	6.218569714	0 # molecule nr 764
-Ion_Type3_93	2.857142857	17.142857143	9.075712571	0 # molecule nr 765
-Ion_Type3_94	2.857142857	17.142857143	11.932855429	0 # molecule nr 766
-Ion_Type3_95	2.857142857	17.142857143	14.789998286	0 # molecule nr 767
-Ion_Type3_96	2.857142857	17.142857143	17.647141143	0 # molecule nr 768
-Ion_Type3_97	5.714285714	0.000000000	0.504284000	0 # molecule nr 769
-Ion_Type3_98	5.714285714	0.000000000	3.361426857	0 # molecule nr 770
-Ion_Type3_99	5.714285714	0.000000000	6.218569714	0 # molecule nr 771
-Ion_Type3_100	5.714285714	0.000000000	9.075712571	0 # molecule nr 772
-Ion_Type3_101	5.714285714	0.000000000	11.932855429	0 # molecule nr 773
-Ion_Type3_102	5.714285714	0.000000000	14.789998286	0 # molecule nr 774
-Ion_Type3_103	5.714285714	0.000000000	17.647141143	0 # molecule nr 775
-Ion_Type3_104	5.714285714	2.857142857	0.504284000	0 # molecule nr 776
-Ion_Type3_105	5.714285714	2.857142857	9.075712571	0 # molecule nr 777
-Ion_Type3_106	5.714285714	2.857142857	11.932855429	0 # molecule nr 778
-Ion_Type3_107	5.714285714	2.857142857	14.789998286	0 # molecule nr 779
-Ion_Type3_108	5.714285714	2.857142857	17.647141143	0 # molecule nr 780
-Ion_Type3_109	5.714285714	5.714285714	0.504284000	0 # molecule nr 781
-Ion_Type3_110	5.714285714	5.714285714	6.218569714	0 # molecule nr 782
-Ion_Type3_111	5.714285714	5.714285714	9.075712571	0 # molecule nr 783
-Ion_Type3_112	5.714285714	5.714285714	11.932855429	0 # molecule nr 784
-Ion_Type3_113	5.714285714	5.714285714	14.789998286	0 # molecule nr 785
-Ion_Type3_114	5.714285714	5.714285714	17.647141143	0 # molecule nr 786
-Ion_Type3_115	5.714285714	8.571428571	0.504284000	0 # molecule nr 787
-Ion_Type3_116	5.714285714	8.571428571	3.361426857	0 # molecule nr 788
-Ion_Type3_117	5.714285714	8.571428571	6.218569714	0 # molecule nr 789
-Ion_Type3_118	5.714285714	8.571428571	9.075712571	0 # molecule nr 790
-Ion_Type3_119	5.714285714	8.571428571	11.932855429	0 # molecule nr 791
-Ion_Type3_120	5.714285714	8.571428571	14.789998286	0 # molecule nr 792
-Ion_Type3_121	5.714285714	8.571428571	17.647141143	0 # molecule nr 793
-Ion_Type3_122	5.714285714	11.428571429	0.504284000	0 # molecule nr 794
-Ion_Type3_123	5.714285714	11.428571429	3.361426857	0 # molecule nr 795
-Ion_Type3_124	5.714285714	11.428571429	6.218569714	0 # molecule nr 796
-Ion_Type3_125	5.714285714	11.428571429	9.075712571	0 # molecule nr 797
-Ion_Type3_126	5.714285714	11.428571429	11.932855429	0 # molecule nr 798
-Ion_Type3_127	5.714285714	11.428571429	14.789998286	0 # molecule nr 799
-Ion_Type3_128	5.714285714	11.428571429	17.647141143	0 # molecule nr 800
-Ion_Type3_129	5.714285714	14.285714286	0.504284000	0 # molecule nr 801
-Ion_Type3_130	5.714285714	14.285714286	3.361426857	0 # molecule nr 802
-Ion_Type3_131	5.714285714	14.285714286	6.218569714	0 # molecule nr 803
-Ion_Type3_132	5.714285714	14.285714286	9.075712571	0 # molecule nr 804
-Ion_Type3_133	5.714285714	14.285714286	11.932855429	0 # molecule nr 805
-Ion_Type3_134	5.714285714	14.285714286	14.789998286	0 # molecule nr 806
-Ion_Type3_135	5.714285714	14.285714286	17.647141143	0 # molecule nr 807
-Ion_Type3_136	5.714285714	17.142857143	0.504284000	0 # molecule nr 808
-Ion_Type3_137	5.714285714	17.142857143	3.361426857	0 # molecule nr 809
-Ion_Type3_138	5.714285714	17.142857143	6.218569714	0 # molecule nr 810
-Ion_Type3_139	5.714285714	17.142857143	9.075712571	0 # molecule nr 811
-Ion_Type3_140	5.714285714	17.142857143	11.932855429	0 # molecule nr 812
-Ion_Type3_141	5.714285714	17.142857143	14.789998286	0 # molecule nr 813
-Ion_Type3_142	5.714285714	17.142857143	17.647141143	0 # molecule nr 814
-Ion_Type3_143	8.571428571	0.000000000	0.504284000	0 # molecule nr 815
-Ion_Type3_144	8.571428571	0.000000000	3.361426857	0 # molecule nr 816
-Ion_Type3_145	8.571428571	0.000000000	6.218569714	0 # molecule nr 817
-Ion_Type3_146	8.571428571	0.000000000	9.075712571	0 # molecule nr 818
-Ion_Type3_147	8.571428571	0.000000000	11.932855429	0 # molecule nr 819
-Ion_Type3_148	8.571428571	0.000000000	14.789998286	0 # molecule nr 820
-Ion_Type3_149	8.571428571	0.000000000	17.647141143	0 # molecule nr 821
-Ion_Type3_150	8.571428571	2.857142857	0.504284000	0 # molecule nr 822
-Ion_Type3_151	8.571428571	2.857142857	9.075712571	0 # molecule nr 823
-Ion_Type3_152	8.571428571	2.857142857	11.932855429	0 # molecule nr 824
-Ion_Type3_153	8.571428571	2.857142857	14.789998286	0 # molecule nr 825
-Ion_Type3_154	8.571428571	2.857142857	17.647141143	0 # molecule nr 826
-Ion_Type3_155	8.571428571	5.714285714	0.504284000	0 # molecule nr 827
-Ion_Type3_156	8.571428571	5.714285714	9.075712571	0 # molecule nr 828
-Ion_Type3_157	8.571428571	5.714285714	11.932855429	0 # molecule nr 829
-Ion_Type3_158	8.571428571	5.714285714	14.789998286	0 # molecule nr 830
-Ion_Type3_159	8.571428571	5.714285714	17.647141143	0 # molecule nr 831
-Ion_Type3_160	8.571428571	8.571428571	0.504284000	0 # molecule nr 832
-Ion_Type3_161	8.571428571	8.571428571	3.361426857	0 # molecule nr 833
-Ion_Type3_162	8.571428571	8.571428571	6.218569714	0 # molecule nr 834
-Ion_Type3_163	8.571428571	8.571428571	9.075712571	0 # molecule nr 835
-Ion_Type3_164	8.571428571	8.571428571	11.932855429	0 # molecule nr 836
-Ion_Type3_165	8.571428571	8.571428571	14.789998286	0 # molecule nr 837
-Ion_Type3_166	8.571428571	8.571428571	17.647141143	0 # molecule nr 838
-Ion_Type3_167	8.571428571	11.428571429	0.504284000	0 # molecule nr 839
-Ion_Type3_168	8.571428571	11.428571429	3.361426857	0 # molecule nr 840
-Ion_Type3_169	8.571428571	11.428571429	6.218569714	0 # molecule nr 841
-Ion_Type3_170	8.571428571	11.428571429	9.075712571	0 # molecule nr 842
-Ion_Type3_171	8.571428571	11.428571429	11.932855429	0 # molecule nr 843
-Ion_Type3_172	8.571428571	11.428571429	14.789998286	0 # molecule nr 844
-Ion_Type3_173	8.571428571	11.428571429	17.647141143	0 # molecule nr 845
-Ion_Type3_174	8.571428571	14.285714286	0.504284000	0 # molecule nr 846
-Ion_Type3_175	8.571428571	14.285714286	3.361426857	0 # molecule nr 847
-Ion_Type3_176	8.571428571	14.285714286	6.218569714	0 # molecule nr 848
-Ion_Type3_177	8.571428571	14.285714286	9.075712571	0 # molecule nr 849
-Ion_Type3_178	8.571428571	14.285714286	11.932855429	0 # molecule nr 850
-Ion_Type3_179	8.571428571	14.285714286	14.789998286	0 # molecule nr 851
-Ion_Type3_180	8.571428571	14.285714286	17.647141143	0 # molecule nr 852
-Ion_Type3_181	8.571428571	17.142857143	0.504284000	0 # molecule nr 853
-Ion_Type3_182	8.571428571	17.142857143	3.361426857	0 # molecule nr 854
-Ion_Type3_183	8.571428571	17.142857143	6.218569714	0 # molecule nr 855
-Ion_Type3_184	8.571428571	17.142857143	9.075712571	0 # molecule nr 856
-Ion_Type3_185	8.571428571	17.142857143	11.932855429	0 # molecule nr 857
-Ion_Type3_186	8.571428571	17.142857143	14.789998286	0 # molecule nr 858
-Ion_Type3_187	8.571428571	17.142857143	17.647141143	0 # molecule nr 859
-Ion_Type3_188	11.428571429	0.000000000	0.504284000	0 # molecule nr 860
-Ion_Type3_189	11.428571429	0.000000000	3.361426857	0 # molecule nr 861
-Ion_Type3_190	11.428571429	0.000000000	6.218569714	0 # molecule nr 862
-Ion_Type3_191	11.428571429	0.000000000	9.075712571	0 # molecule nr 863
-Ion_Type3_192	11.428571429	0.000000000	11.932855429	0 # molecule nr 864
-Ion_Type3_193	11.428571429	0.000000000	14.789998286	0 # molecule nr 865
-Ion_Type3_194	11.428571429	0.000000000	17.647141143	0 # molecule nr 866
-Ion_Type3_195	11.428571429	2.857142857	0.504284000	0 # molecule nr 867
-Ion_Type3_196	11.428571429	2.857142857	6.218569714	0 # molecule nr 868
-Ion_Type3_197	11.428571429	2.857142857	9.075712571	0 # molecule nr 869
-Ion_Type3_198	11.428571429	2.857142857	11.932855429	0 # molecule nr 870
-Ion_Type3_199	11.428571429	2.857142857	14.789998286	0 # molecule nr 871
-Ion_Type3_200	11.428571429	2.857142857	17.647141143	0 # molecule nr 872
-Ion_Type3_201	11.428571429	5.714285714	0.504284000	0 # molecule nr 873
-Ion_Type3_202	11.428571429	5.714285714	6.218569714	0 # molecule nr 874
-Ion_Type3_203	11.428571429	5.714285714	9.075712571	0 # molecule nr 875
-Ion_Type3_204	11.428571429	5.714285714	11.932855429	0 # molecule nr 876
-Ion_Type3_205	11.428571429	5.714285714	14.789998286	0 # molecule nr 877
-Ion_Type3_206	11.428571429	5.714285714	17.647141143	0 # molecule nr 878
-Ion_Type3_207	11.428571429	8.571428571	0.504284000	0 # molecule nr 879
-Ion_Type3_208	11.428571429	8.571428571	3.361426857	0 # molecule nr 880
-Ion_Type3_209	11.428571429	8.571428571	6.218569714	0 # molecule nr 881
-Ion_Type3_210	11.428571429	8.571428571	9.075712571	0 # molecule nr 882
-Ion_Type3_211	11.428571429	8.571428571	11.932855429	0 # molecule nr 883
-Ion_Type3_212	11.428571429	8.571428571	14.789998286	0 # molecule nr 884
-Ion_Type3_213	11.428571429	8.571428571	17.647141143	0 # molecule nr 885
-Ion_Type3_214	11.428571429	11.428571429	0.504284000	0 # molecule nr 886
-Ion_Type3_215	11.428571429	11.428571429	3.361426857	0 # molecule nr 887
-Ion_Type3_216	11.428571429	11.428571429	6.218569714	0 # molecule nr 888
-Ion_Type3_217	11.428571429	11.428571429	9.075712571	0 # molecule nr 889
-Ion_Type3_218	11.428571429	11.428571429	11.932855429	0 # molecule nr 890
-Ion_Type3_219	11.428571429	11.428571429	14.789998286	0 # molecule nr 891
-Ion_Type3_220	11.428571429	11.428571429	17.647141143	0 # molecule nr 892
-Ion_Type3_221	11.428571429	14.285714286	0.504284000	0 # molecule nr 893
-Ion_Type3_222	11.428571429	14.285714286	3.361426857	0 # molecule nr 894
-Ion_Type3_223	11.428571429	14.285714286	6.218569714	0 # molecule nr 895
-Ion_Type3_224	11.428571429	14.285714286	9.075712571	0 # molecule nr 896
-Ion_Type3_225	11.428571429	14.285714286	11.932855429	0 # molecule nr 897
-Ion_Type3_226	11.428571429	14.285714286	14.789998286	0 # molecule nr 898
-Ion_Type3_227	11.428571429	14.285714286	17.647141143	0 # molecule nr 899
-Ion_Type3_228	11.428571429	17.142857143	0.504284000	0 # molecule nr 900
-Ion_Type3_229	11.428571429	17.142857143	3.361426857	0 # molecule nr 901
-Ion_Type3_230	11.428571429	17.142857143	6.218569714	0 # molecule nr 902
-Ion_Type3_231	11.428571429	17.142857143	9.075712571	0 # molecule nr 903
-Ion_Type3_232	11.428571429	17.142857143	11.932855429	0 # molecule nr 904
-Ion_Type3_233	11.428571429	17.142857143	14.789998286	0 # molecule nr 905
-Ion_Type3_234	11.428571429	17.142857143	17.647141143	0 # molecule nr 906
-Ion_Type3_235	14.285714286	0.000000000	0.504284000	0 # molecule nr 907
-Ion_Type3_236	14.285714286	0.000000000	3.361426857	0 # molecule nr 908
-Ion_Type3_237	14.285714286	0.000000000	6.218569714	0 # molecule nr 909
-Ion_Type3_238	14.285714286	0.000000000	9.075712571	0 # molecule nr 910
-Ion_Type3_239	14.285714286	0.000000000	11.932855429	0 # molecule nr 911
-Ion_Type3_240	14.285714286	0.000000000	14.789998286	0 # molecule nr 912
-Ion_Type3_241	14.285714286	0.000000000	17.647141143	0 # molecule nr 913
-Ion_Type3_242	14.285714286	2.857142857	0.504284000	0 # molecule nr 914
-Ion_Type3_243	14.285714286	2.857142857	3.361426857	0 # molecule nr 915
-Ion_Type3_244	14.285714286	2.857142857	6.218569714	0 # molecule nr 916
-Ion_Type3_245	14.285714286	2.857142857	9.075712571	0 # molecule nr 917
-Ion_Type3_246	14.285714286	2.857142857	11.932855429	0 # molecule nr 918
-Ion_Type3_247	14.285714286	2.857142857	14.789998286	0 # molecule nr 919
-Ion_Type3_248	14.285714286	2.857142857	17.647141143	0 # molecule nr 920
-Ion_Type3_249	14.285714286	5.714285714	0.504284000	0 # molecule nr 921
-Ion_Type3_250	14.285714286	5.714285714	3.361426857	0 # molecule nr 922
-Ion_Type3_251	14.285714286	5.714285714	6.218569714	0 # molecule nr 923
-Ion_Type3_252	14.285714286	5.714285714	9.075712571	0 # molecule nr 924
-Ion_Type3_253	14.285714286	5.714285714	11.932855429	0 # molecule nr 925
-Ion_Type3_254	14.285714286	5.714285714	14.789998286	0 # molecule nr 926
-Ion_Type3_255	14.285714286	5.714285714	17.647141143	0 # molecule nr 927
-Ion_Type3_256	14.285714286	8.571428571	0.504284000	0 # molecule nr 928
-Ion_Type3_257	14.285714286	8.571428571	3.361426857	0 # molecule nr 929
-Ion_Type3_258	14.285714286	8.571428571	6.218569714	0 # molecule nr 930
-Ion_Type3_259	14.285714286	8.571428571	9.075712571	0 # molecule nr 931
-Ion_Type3_260	14.285714286	8.571428571	11.932855429	0 # molecule nr 932
-Ion_Type3_261	14.285714286	8.571428571	14.789998286	0 # molecule nr 933
-Ion_Type3_262	14.285714286	8.571428571	17.647141143	0 # molecule nr 934
-Ion_Type3_263	14.285714286	11.428571429	0.504284000	0 # molecule nr 935
-Ion_Type3_264	14.285714286	11.428571429	3.361426857	0 # molecule nr 936
-Ion_Type3_265	14.285714286	11.428571429	6.218569714	0 # molecule nr 937
-Ion_Type3_266	14.285714286	11.428571429	9.075712571	0 # molecule nr 938
-Ion_Type3_267	14.285714286	11.428571429	11.932855429	0 # molecule nr 939
-Ion_Type3_268	14.285714286	11.428571429	14.789998286	0 # molecule nr 940
-Ion_Type3_269	14.285714286	11.428571429	17.647141143	0 # molecule nr 941
-Ion_Type3_270	14.285714286	14.285714286	0.504284000	0 # molecule nr 942
-Ion_Type3_271	14.285714286	14.285714286	3.361426857	0 # molecule nr 943
-Ion_Type3_272	14.285714286	14.285714286	6.218569714	0 # molecule nr 944
-Ion_Type3_273	14.285714286	14.285714286	9.075712571	0 # molecule nr 945
-Ion_Type3_274	14.285714286	14.285714286	11.932855429	0 # molecule nr 946
-Ion_Type3_275	14.285714286	14.285714286	14.789998286	0 # molecule nr 947
-Ion_Type3_276	14.285714286	14.285714286	17.647141143	0 # molecule nr 948
-Ion_Type3_277	14.285714286	17.142857143	0.504284000	0 # molecule nr 949
-Ion_Type3_278	14.285714286	17.142857143	3.361426857	0 # molecule nr 950
-Ion_Type3_279	14.285714286	17.142857143	6.218569714	0 # molecule nr 951
-Ion_Type3_280	14.285714286	17.142857143	9.075712571	0 # molecule nr 952
-Ion_Type3_281	14.285714286	17.142857143	11.932855429	0 # molecule nr 953
-Ion_Type3_282	14.285714286	17.142857143	14.789998286	0 # molecule nr 954
-Ion_Type3_283	14.285714286	17.142857143	17.647141143	0 # molecule nr 955
-Ion_Type3_284	17.142857143	0.000000000	0.504284000	0 # molecule nr 956
-Ion_Type3_285	17.142857143	0.000000000	3.361426857	0 # molecule nr 957
-Ion_Type3_286	17.142857143	0.000000000	6.218569714	0 # molecule nr 958
-Ion_Type3_287	17.142857143	0.000000000	9.075712571	0 # molecule nr 959
-Ion_Type3_288	17.142857143	0.000000000	11.932855429	0 # molecule nr 960
-Ion_Type3_289	17.142857143	0.000000000	14.789998286	0 # molecule nr 961
-Ion_Type3_290	17.142857143	0.000000000	17.647141143	0 # molecule nr 962
-Ion_Type3_291	17.142857143	2.857142857	0.504284000	0 # molecule nr 963
-Ion_Type3_292	17.142857143	2.857142857	3.361426857	0 # molecule nr 964
-Ion_Type3_293	17.142857143	2.857142857	6.218569714	0 # molecule nr 965
-Ion_Type3_294	17.142857143	2.857142857	9.075712571	0 # molecule nr 966
-Ion_Type3_295	17.142857143	2.857142857	11.932855429	0 # molecule nr 967
-Ion_Type3_296	17.142857143	2.857142857	14.789998286	0 # molecule nr 968
-Ion_Type3_297	17.142857143	2.857142857	17.647141143	0 # molecule nr 969
-Ion_Type3_298	17.142857143	5.714285714	0.504284000	0 # molecule nr 970
-Ion_Type3_299	17.142857143	5.714285714	3.361426857	0 # molecule nr 971
-Ion_Type3_300	17.142857143	5.714285714	6.218569714	0 # molecule nr 972
-Ion_Type3_301	17.142857143	5.714285714	9.075712571	0 # molecule nr 973
-Ion_Type3_302	17.142857143	5.714285714	11.932855429	0 # molecule nr 974
-Ion_Type3_303	17.142857143	5.714285714	14.789998286	0 # molecule nr 975
-Ion_Type3_304	17.142857143	5.714285714	17.647141143	0 # molecule nr 976
-Ion_Type3_305	17.142857143	8.571428571	0.504284000	0 # molecule nr 977
-Ion_Type3_306	17.142857143	8.571428571	3.361426857	0 # molecule nr 978
-Ion_Type3_307	17.142857143	8.571428571	6.218569714	0 # molecule nr 979
-Ion_Type3_308	17.142857143	8.571428571	9.075712571	0 # molecule nr 980
-Ion_Type3_309	17.142857143	8.571428571	11.932855429	0 # molecule nr 981
-Ion_Type3_310	17.142857143	8.571428571	14.789998286	0 # molecule nr 982
-Ion_Type3_311	17.142857143	8.571428571	17.647141143	0 # molecule nr 983
-Ion_Type3_312	17.142857143	11.428571429	0.504284000	0 # molecule nr 984
-Ion_Type3_313	17.142857143	11.428571429	3.361426857	0 # molecule nr 985
-Ion_Type3_314	17.142857143	11.428571429	6.218569714	0 # molecule nr 986
-Ion_Type3_315	17.142857143	11.428571429	9.075712571	0 # molecule nr 987
-Ion_Type3_316	17.142857143	11.428571429	11.932855429	0 # molecule nr 988
-Ion_Type3_317	17.142857143	11.428571429	14.789998286	0 # molecule nr 989
-Ion_Type3_318	17.142857143	11.428571429	17.647141143	0 # molecule nr 990
-Ion_Type3_319	17.142857143	14.285714286	0.504284000	0 # molecule nr 991
-Ion_Type3_320	17.142857143	14.285714286	3.361426857	0 # molecule nr 992
-Ion_Type3_321	17.142857143	14.285714286	6.218569714	0 # molecule nr 993
-Ion_Type3_322	17.142857143	14.285714286	9.075712571	0 # molecule nr 994
-Ion_Type3_323	17.142857143	14.285714286	11.932855429	0 # molecule nr 995
-Ion_Type3_324	17.142857143	14.285714286	14.789998286	0 # molecule nr 996
-Ion_Type3_325	17.142857143	14.285714286	17.647141143	0 # molecule nr 997
-Ion_Type3_326	17.142857143	17.142857143	0.504284000	0 # molecule nr 998
-Ion_Type3_327	17.142857143	17.142857143	3.361426857	0 # molecule nr 999
-Ion_Type3_328	17.142857143	17.142857143	6.218569714	0 # molecule nr 1000
-Ion_Type3_329	17.142857143	17.142857143	9.075712571	0 # molecule nr 1001
-Ion_Type3_330	17.142857143	17.142857143	11.932855429	0 # molecule nr 1002
-Ion_Type3_331	17.142857143	17.142857143	14.789998286	0 # molecule nr 1003
Index: sts/regression/Filling/3/post/test.xyz
===================================================================
--- tests/regression/Filling/3/post/test.xyz	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,932 +1,0 @@
-930
-	Created by molecuilder on Mon Jan 10 23:11:40 2011
-H	9.78209	2.64589	2.64589
-H	9.78209	2.64589	4.42589
-H	10.672	3.90454	3.53589
-H	8.53279	4.78789	2.64589
-H	8.53279	4.78789	4.42589
-H	6.39363	3.90454	3.53589
-H	7.28359	2.64589	2.64589
-H	7.28359	2.64589	4.42589
-C	9.78209	3.27519	3.53589
-C	8.53279	4.15859	3.53589
-C	7.28359	3.27519	3.53589
-O	2.77225	0	2.85714
-H	3.53085	0	3.36143
-H	3.53085	0	2.35286
-O	2.77225	0	0
-H	0.673709	0	0.504284
-H	0.673709	0	3.36143
-H	0.673709	0	2.35286
-H	0.673709	0	6.21857
-H	0.673709	0	5.21
-H	0.673709	0	9.07571
-H	0.673709	0	8.06714
-H	0.673709	0	11.9329
-H	0.673709	0	10.9243
-H	0.673709	0	14.79
-H	0.673709	0	13.7814
-H	0.673709	0	17.6471
-H	0.673709	0	16.6386
-H	0.673709	2.85714	0.504284
-H	0.673709	2.85714	3.36143
-H	0.673709	2.85714	2.35286
-H	0.673709	2.85714	6.21857
-H	0.673709	2.85714	5.21
-H	0.673709	2.85714	9.07571
-H	0.673709	2.85714	8.06714
-H	0.673709	2.85714	11.9329
-H	0.673709	2.85714	10.9243
-H	0.673709	2.85714	14.79
-H	0.673709	2.85714	13.7814
-H	0.673709	2.85714	17.6471
-H	0.673709	2.85714	16.6386
-H	0.673709	5.71429	0.504284
-H	0.673709	5.71429	3.36143
-H	0.673709	5.71429	2.35286
-H	0.673709	5.71429	6.21857
-H	0.673709	5.71429	5.21
-H	0.673709	5.71429	9.07571
-H	0.673709	5.71429	8.06714
-H	0.673709	5.71429	11.9329
-H	0.673709	5.71429	10.9243
-H	0.673709	5.71429	14.79
-H	0.673709	5.71429	13.7814
-H	0.673709	5.71429	17.6471
-H	0.673709	5.71429	16.6386
-H	0.673709	8.57143	0.504284
-H	0.673709	8.57143	3.36143
-H	0.673709	8.57143	2.35286
-H	0.673709	8.57143	6.21857
-H	0.673709	8.57143	5.21
-H	0.673709	8.57143	9.07571
-H	0.673709	8.57143	8.06714
-H	0.673709	8.57143	11.9329
-H	0.673709	8.57143	10.9243
-H	0.673709	8.57143	14.79
-H	0.673709	8.57143	13.7814
-H	0.673709	8.57143	17.6471
-H	0.673709	8.57143	16.6386
-H	0.673709	11.4286	0.504284
-H	0.673709	11.4286	3.36143
-H	0.673709	11.4286	2.35286
-H	0.673709	11.4286	6.21857
-H	0.673709	11.4286	5.21
-H	0.673709	11.4286	9.07571
-H	0.673709	11.4286	8.06714
-H	0.673709	11.4286	11.9329
-H	0.673709	11.4286	10.9243
-H	0.673709	11.4286	14.79
-H	0.673709	11.4286	13.7814
-H	0.673709	11.4286	17.6471
-H	0.673709	11.4286	16.6386
-H	0.673709	14.2857	0.504284
-H	0.673709	14.2857	3.36143
-H	0.673709	14.2857	2.35286
-H	0.673709	14.2857	6.21857
-H	0.673709	14.2857	5.21
-H	0.673709	14.2857	9.07571
-H	0.673709	14.2857	8.06714
-H	0.673709	14.2857	11.9329
-H	0.673709	14.2857	10.9243
-H	0.673709	14.2857	14.79
-H	0.673709	14.2857	13.7814
-H	0.673709	14.2857	17.6471
-H	0.673709	14.2857	16.6386
-H	0.673709	17.1429	0.504284
-H	0.673709	17.1429	3.36143
-H	0.673709	17.1429	2.35286
-H	0.673709	17.1429	6.21857
-H	0.673709	17.1429	5.21
-H	0.673709	17.1429	9.07571
-H	0.673709	17.1429	8.06714
-H	0.673709	17.1429	11.9329
-H	0.673709	17.1429	10.9243
-H	0.673709	17.1429	14.79
-H	0.673709	17.1429	13.7814
-H	0.673709	17.1429	17.6471
-H	0.673709	17.1429	16.6386
-H	3.53085	0	0.504284
-O	2.77225	0	5.71429
-H	3.53085	0	6.21857
-H	3.53085	0	5.21
-O	2.77225	0	8.57143
-H	3.53085	0	9.07571
-H	3.53085	0	8.06714
-O	2.77225	0	11.4286
-H	3.53085	0	11.9329
-H	3.53085	0	10.9243
-O	2.77225	0	14.2857
-H	3.53085	0	14.79
-H	3.53085	0	13.7814
-O	2.77225	0	17.1429
-H	3.53085	0	17.6471
-H	3.53085	0	16.6386
-O	2.77225	2.85714	0
-H	3.53085	2.85714	0.504284
-O	2.77225	2.85714	2.85714
-H	3.53085	2.85714	3.36143
-H	3.53085	2.85714	2.35286
-O	2.77225	2.85714	5.71429
-H	3.53085	2.85714	6.21857
-H	3.53085	2.85714	5.21
-O	2.77225	2.85714	8.57143
-H	3.53085	2.85714	9.07571
-H	3.53085	2.85714	8.06714
-O	2.77225	2.85714	11.4286
-H	3.53085	2.85714	11.9329
-H	3.53085	2.85714	10.9243
-O	2.77225	2.85714	14.2857
-H	3.53085	2.85714	14.79
-H	3.53085	2.85714	13.7814
-O	2.77225	2.85714	17.1429
-H	3.53085	2.85714	17.6471
-H	3.53085	2.85714	16.6386
-O	2.77225	5.71429	0
-H	3.53085	5.71429	0.504284
-O	2.77225	5.71429	2.85714
-H	3.53085	5.71429	3.36143
-H	3.53085	5.71429	2.35286
-O	2.77225	5.71429	5.71429
-H	3.53085	5.71429	6.21857
-H	3.53085	5.71429	5.21
-O	2.77225	5.71429	8.57143
-H	3.53085	5.71429	9.07571
-H	3.53085	5.71429	8.06714
-O	2.77225	5.71429	11.4286
-H	3.53085	5.71429	11.9329
-H	3.53085	5.71429	10.9243
-O	2.77225	5.71429	14.2857
-H	3.53085	5.71429	14.79
-H	3.53085	5.71429	13.7814
-O	2.77225	5.71429	17.1429
-H	3.53085	5.71429	17.6471
-H	3.53085	5.71429	16.6386
-O	2.77225	8.57143	0
-H	3.53085	8.57143	0.504284
-O	2.77225	8.57143	2.85714
-H	3.53085	8.57143	3.36143
-H	3.53085	8.57143	2.35286
-O	2.77225	8.57143	5.71429
-H	3.53085	8.57143	6.21857
-H	3.53085	8.57143	5.21
-O	2.77225	8.57143	8.57143
-H	3.53085	8.57143	9.07571
-H	3.53085	8.57143	8.06714
-O	2.77225	8.57143	11.4286
-H	3.53085	8.57143	11.9329
-H	3.53085	8.57143	10.9243
-O	2.77225	8.57143	14.2857
-H	3.53085	8.57143	14.79
-H	3.53085	8.57143	13.7814
-O	2.77225	8.57143	17.1429
-H	3.53085	8.57143	17.6471
-H	3.53085	8.57143	16.6386
-O	2.77225	11.4286	0
-H	3.53085	11.4286	0.504284
-O	2.77225	11.4286	2.85714
-H	3.53085	11.4286	3.36143
-H	3.53085	11.4286	2.35286
-O	2.77225	11.4286	5.71429
-H	3.53085	11.4286	6.21857
-H	3.53085	11.4286	5.21
-O	2.77225	11.4286	8.57143
-H	3.53085	11.4286	9.07571
-H	3.53085	11.4286	8.06714
-O	2.77225	11.4286	11.4286
-H	3.53085	11.4286	11.9329
-H	3.53085	11.4286	10.9243
-O	2.77225	11.4286	14.2857
-H	3.53085	11.4286	14.79
-H	3.53085	11.4286	13.7814
-O	2.77225	11.4286	17.1429
-H	3.53085	11.4286	17.6471
-H	3.53085	11.4286	16.6386
-O	2.77225	14.2857	0
-H	3.53085	14.2857	0.504284
-O	2.77225	14.2857	2.85714
-H	3.53085	14.2857	3.36143
-H	3.53085	14.2857	2.35286
-O	2.77225	14.2857	5.71429
-H	3.53085	14.2857	6.21857
-H	3.53085	14.2857	5.21
-O	2.77225	14.2857	8.57143
-H	3.53085	14.2857	9.07571
-H	3.53085	14.2857	8.06714
-O	2.77225	14.2857	11.4286
-H	3.53085	14.2857	11.9329
-H	3.53085	14.2857	10.9243
-O	2.77225	14.2857	14.2857
-H	3.53085	14.2857	14.79
-H	3.53085	14.2857	13.7814
-O	2.77225	14.2857	17.1429
-H	3.53085	14.2857	17.6471
-H	3.53085	14.2857	16.6386
-O	2.77225	17.1429	0
-H	3.53085	17.1429	0.504284
-O	2.77225	17.1429	2.85714
-H	3.53085	17.1429	3.36143
-H	3.53085	17.1429	2.35286
-O	2.77225	17.1429	5.71429
-H	3.53085	17.1429	6.21857
-H	3.53085	17.1429	5.21
-O	2.77225	17.1429	8.57143
-H	3.53085	17.1429	9.07571
-H	3.53085	17.1429	8.06714
-O	2.77225	17.1429	11.4286
-H	3.53085	17.1429	11.9329
-H	3.53085	17.1429	10.9243
-O	2.77225	17.1429	14.2857
-H	3.53085	17.1429	14.79
-H	3.53085	17.1429	13.7814
-O	2.77225	17.1429	17.1429
-H	3.53085	17.1429	17.6471
-H	3.53085	17.1429	16.6386
-O	5.62939	0	0
-H	6.388	0	0.504284
-O	5.62939	0	2.85714
-H	6.388	0	3.36143
-H	6.388	0	2.35286
-O	5.62939	0	5.71429
-H	6.388	0	6.21857
-H	6.388	0	5.21
-O	5.62939	0	8.57143
-H	6.388	0	9.07571
-H	6.388	0	8.06714
-O	5.62939	0	11.4286
-H	6.388	0	11.9329
-H	6.388	0	10.9243
-O	5.62939	0	14.2857
-H	6.388	0	14.79
-H	6.388	0	13.7814
-O	5.62939	0	17.1429
-H	6.388	0	17.6471
-H	6.388	0	16.6386
-O	5.62939	2.85714	0
-H	6.388	2.85714	0.504284
-O	5.62939	2.85714	5.71429
-H	6.388	2.85714	6.21857
-H	6.388	2.85714	5.21
-O	5.62939	2.85714	8.57143
-H	6.388	2.85714	9.07571
-H	6.388	2.85714	8.06714
-O	5.62939	2.85714	11.4286
-H	6.388	2.85714	11.9329
-H	6.388	2.85714	10.9243
-O	5.62939	2.85714	14.2857
-H	6.388	2.85714	14.79
-H	6.388	2.85714	13.7814
-O	5.62939	2.85714	17.1429
-H	6.388	2.85714	17.6471
-H	6.388	2.85714	16.6386
-O	5.62939	5.71429	0
-H	6.388	5.71429	0.504284
-O	5.62939	5.71429	2.85714
-H	6.388	5.71429	3.36143
-H	6.388	5.71429	2.35286
-O	5.62939	5.71429	5.71429
-H	6.388	5.71429	6.21857
-H	6.388	5.71429	5.21
-O	5.62939	5.71429	8.57143
-H	6.388	5.71429	9.07571
-H	6.388	5.71429	8.06714
-O	5.62939	5.71429	11.4286
-H	6.388	5.71429	11.9329
-H	6.388	5.71429	10.9243
-O	5.62939	5.71429	14.2857
-H	6.388	5.71429	14.79
-H	6.388	5.71429	13.7814
-O	5.62939	5.71429	17.1429
-H	6.388	5.71429	17.6471
-H	6.388	5.71429	16.6386
-O	5.62939	8.57143	0
-H	6.388	8.57143	0.504284
-O	5.62939	8.57143	2.85714
-H	6.388	8.57143	3.36143
-H	6.388	8.57143	2.35286
-O	5.62939	8.57143	5.71429
-H	6.388	8.57143	6.21857
-H	6.388	8.57143	5.21
-O	5.62939	8.57143	8.57143
-H	6.388	8.57143	9.07571
-H	6.388	8.57143	8.06714
-O	5.62939	8.57143	11.4286
-H	6.388	8.57143	11.9329
-H	6.388	8.57143	10.9243
-O	5.62939	8.57143	14.2857
-H	6.388	8.57143	14.79
-H	6.388	8.57143	13.7814
-O	5.62939	8.57143	17.1429
-H	6.388	8.57143	17.6471
-H	6.388	8.57143	16.6386
-O	5.62939	11.4286	0
-H	6.388	11.4286	0.504284
-O	5.62939	11.4286	2.85714
-H	6.388	11.4286	3.36143
-H	6.388	11.4286	2.35286
-O	5.62939	11.4286	5.71429
-H	6.388	11.4286	6.21857
-H	6.388	11.4286	5.21
-O	5.62939	11.4286	8.57143
-H	6.388	11.4286	9.07571
-H	6.388	11.4286	8.06714
-O	5.62939	11.4286	11.4286
-H	6.388	11.4286	11.9329
-H	6.388	11.4286	10.9243
-O	5.62939	11.4286	14.2857
-H	6.388	11.4286	14.79
-H	6.388	11.4286	13.7814
-O	5.62939	11.4286	17.1429
-H	6.388	11.4286	17.6471
-H	6.388	11.4286	16.6386
-O	5.62939	14.2857	0
-H	6.388	14.2857	0.504284
-O	5.62939	14.2857	2.85714
-H	6.388	14.2857	3.36143
-H	6.388	14.2857	2.35286
-O	5.62939	14.2857	5.71429
-H	6.388	14.2857	6.21857
-H	6.388	14.2857	5.21
-O	5.62939	14.2857	8.57143
-H	6.388	14.2857	9.07571
-H	6.388	14.2857	8.06714
-O	5.62939	14.2857	11.4286
-H	6.388	14.2857	11.9329
-H	6.388	14.2857	10.9243
-O	5.62939	14.2857	14.2857
-H	6.388	14.2857	14.79
-H	6.388	14.2857	13.7814
-O	5.62939	14.2857	17.1429
-H	6.388	14.2857	17.6471
-H	6.388	14.2857	16.6386
-O	5.62939	17.1429	0
-H	6.388	17.1429	0.504284
-O	5.62939	17.1429	2.85714
-H	6.388	17.1429	3.36143
-H	6.388	17.1429	2.35286
-O	5.62939	17.1429	5.71429
-H	6.388	17.1429	6.21857
-H	6.388	17.1429	5.21
-O	5.62939	17.1429	8.57143
-H	6.388	17.1429	9.07571
-H	6.388	17.1429	8.06714
-O	5.62939	17.1429	11.4286
-H	6.388	17.1429	11.9329
-H	6.388	17.1429	10.9243
-O	5.62939	17.1429	14.2857
-H	6.388	17.1429	14.79
-H	6.388	17.1429	13.7814
-O	5.62939	17.1429	17.1429
-H	6.388	17.1429	17.6471
-H	6.388	17.1429	16.6386
-O	8.48654	0	0
-H	9.24514	0	0.504284
-O	8.48654	0	2.85714
-H	9.24514	0	3.36143
-H	9.24514	0	2.35286
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-O	8.48654	0	8.57143
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-O	8.48654	0	14.2857
-H	9.24514	0	14.79
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-O	8.48654	0	17.1429
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-O	8.48654	2.85714	5.71429
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-O	8.48654	2.85714	8.57143
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-O	8.48654	2.85714	11.4286
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-O	8.48654	2.85714	14.2857
-H	9.24514	2.85714	14.79
-H	9.24514	2.85714	13.7814
-O	8.48654	2.85714	17.1429
-H	9.24514	2.85714	17.6471
-H	9.24514	2.85714	16.6386
-O	8.48654	5.71429	0
-H	9.24514	5.71429	0.504284
-O	8.48654	5.71429	5.71429
-H	9.24514	5.71429	6.21857
-H	9.24514	5.71429	5.21
-O	8.48654	5.71429	8.57143
-H	9.24514	5.71429	9.07571
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-O	8.48654	5.71429	11.4286
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-H	9.24514	5.71429	10.9243
-O	8.48654	5.71429	14.2857
-H	9.24514	5.71429	14.79
-H	9.24514	5.71429	13.7814
-O	8.48654	5.71429	17.1429
-H	9.24514	5.71429	17.6471
-H	9.24514	5.71429	16.6386
-O	8.48654	8.57143	0
-H	9.24514	8.57143	0.504284
-O	8.48654	8.57143	2.85714
-H	9.24514	8.57143	3.36143
-H	9.24514	8.57143	2.35286
-O	8.48654	8.57143	5.71429
-H	9.24514	8.57143	6.21857
-H	9.24514	8.57143	5.21
-O	8.48654	8.57143	8.57143
-H	9.24514	8.57143	9.07571
-H	9.24514	8.57143	8.06714
-O	8.48654	8.57143	11.4286
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-O	8.48654	8.57143	14.2857
-H	9.24514	8.57143	14.79
-H	9.24514	8.57143	13.7814
-O	8.48654	8.57143	17.1429
-H	9.24514	8.57143	17.6471
-H	9.24514	8.57143	16.6386
-O	8.48654	11.4286	0
-H	9.24514	11.4286	0.504284
-O	8.48654	11.4286	2.85714
-H	9.24514	11.4286	3.36143
-H	9.24514	11.4286	2.35286
-O	8.48654	11.4286	5.71429
-H	9.24514	11.4286	6.21857
-H	9.24514	11.4286	5.21
-O	8.48654	11.4286	8.57143
-H	9.24514	11.4286	9.07571
-H	9.24514	11.4286	8.06714
-O	8.48654	11.4286	11.4286
-H	9.24514	11.4286	11.9329
-H	9.24514	11.4286	10.9243
-O	8.48654	11.4286	14.2857
-H	9.24514	11.4286	14.79
-H	9.24514	11.4286	13.7814
-O	8.48654	11.4286	17.1429
-H	9.24514	11.4286	17.6471
-H	9.24514	11.4286	16.6386
-O	8.48654	14.2857	0
-H	9.24514	14.2857	0.504284
-O	8.48654	14.2857	2.85714
-H	9.24514	14.2857	3.36143
-H	9.24514	14.2857	2.35286
-O	8.48654	14.2857	5.71429
-H	9.24514	14.2857	6.21857
-H	9.24514	14.2857	5.21
-O	8.48654	14.2857	8.57143
-H	9.24514	14.2857	9.07571
-H	9.24514	14.2857	8.06714
-O	8.48654	14.2857	11.4286
-H	9.24514	14.2857	11.9329
-H	9.24514	14.2857	10.9243
-O	8.48654	14.2857	14.2857
-H	9.24514	14.2857	14.79
-H	9.24514	14.2857	13.7814
-O	8.48654	14.2857	17.1429
-H	9.24514	14.2857	17.6471
-H	9.24514	14.2857	16.6386
-O	8.48654	17.1429	0
-H	9.24514	17.1429	0.504284
-O	8.48654	17.1429	2.85714
-H	9.24514	17.1429	3.36143
-H	9.24514	17.1429	2.35286
-O	8.48654	17.1429	5.71429
-H	9.24514	17.1429	6.21857
-H	9.24514	17.1429	5.21
-O	8.48654	17.1429	8.57143
-H	9.24514	17.1429	9.07571
-H	9.24514	17.1429	8.06714
-O	8.48654	17.1429	11.4286
-H	9.24514	17.1429	11.9329
-H	9.24514	17.1429	10.9243
-O	8.48654	17.1429	14.2857
-H	9.24514	17.1429	14.79
-H	9.24514	17.1429	13.7814
-O	8.48654	17.1429	17.1429
-H	9.24514	17.1429	17.6471
-H	9.24514	17.1429	16.6386
-O	11.3437	0	0
-H	12.1023	0	0.504284
-O	11.3437	0	2.85714
-H	12.1023	0	3.36143
-H	12.1023	0	2.35286
-O	11.3437	0	5.71429
-H	12.1023	0	6.21857
-H	12.1023	0	5.21
-O	11.3437	0	8.57143
-H	12.1023	0	9.07571
-H	12.1023	0	8.06714
-O	11.3437	0	11.4286
-H	12.1023	0	11.9329
-H	12.1023	0	10.9243
-O	11.3437	0	14.2857
-H	12.1023	0	14.79
-H	12.1023	0	13.7814
-O	11.3437	0	17.1429
-H	12.1023	0	17.6471
-H	12.1023	0	16.6386
-O	11.3437	2.85714	0
-H	12.1023	2.85714	0.504284
-O	11.3437	2.85714	5.71429
-H	12.1023	2.85714	6.21857
-H	12.1023	2.85714	5.21
-O	11.3437	2.85714	8.57143
-H	12.1023	2.85714	9.07571
-H	12.1023	2.85714	8.06714
-O	11.3437	2.85714	11.4286
-H	12.1023	2.85714	11.9329
-H	12.1023	2.85714	10.9243
-O	11.3437	2.85714	14.2857
-H	12.1023	2.85714	14.79
-H	12.1023	2.85714	13.7814
-O	11.3437	2.85714	17.1429
-H	12.1023	2.85714	17.6471
-H	12.1023	2.85714	16.6386
-O	11.3437	5.71429	0
-H	12.1023	5.71429	0.504284
-O	11.3437	5.71429	2.85714
-H	12.1023	5.71429	3.36143
-H	12.1023	5.71429	2.35286
-O	11.3437	5.71429	5.71429
-H	12.1023	5.71429	6.21857
-H	12.1023	5.71429	5.21
-O	11.3437	5.71429	8.57143
-H	12.1023	5.71429	9.07571
-H	12.1023	5.71429	8.06714
-O	11.3437	5.71429	11.4286
-H	12.1023	5.71429	11.9329
-H	12.1023	5.71429	10.9243
-O	11.3437	5.71429	14.2857
-H	12.1023	5.71429	14.79
-H	12.1023	5.71429	13.7814
-O	11.3437	5.71429	17.1429
-H	12.1023	5.71429	17.6471
-H	12.1023	5.71429	16.6386
-O	11.3437	8.57143	0
-H	12.1023	8.57143	0.504284
-O	11.3437	8.57143	2.85714
-H	12.1023	8.57143	3.36143
-H	12.1023	8.57143	2.35286
-O	11.3437	8.57143	5.71429
-H	12.1023	8.57143	6.21857
-H	12.1023	8.57143	5.21
-O	11.3437	8.57143	8.57143
-H	12.1023	8.57143	9.07571
-H	12.1023	8.57143	8.06714
-O	11.3437	8.57143	11.4286
-H	12.1023	8.57143	11.9329
-H	12.1023	8.57143	10.9243
-O	11.3437	8.57143	14.2857
-H	12.1023	8.57143	14.79
-H	12.1023	8.57143	13.7814
-O	11.3437	8.57143	17.1429
-H	12.1023	8.57143	17.6471
-H	12.1023	8.57143	16.6386
-O	11.3437	11.4286	0
-H	12.1023	11.4286	0.504284
-O	11.3437	11.4286	2.85714
-H	12.1023	11.4286	3.36143
-H	12.1023	11.4286	2.35286
-O	11.3437	11.4286	5.71429
-H	12.1023	11.4286	6.21857
-H	12.1023	11.4286	5.21
-O	11.3437	11.4286	8.57143
-H	12.1023	11.4286	9.07571
-H	12.1023	11.4286	8.06714
-O	11.3437	11.4286	11.4286
-H	12.1023	11.4286	11.9329
-H	12.1023	11.4286	10.9243
-O	11.3437	11.4286	14.2857
-H	12.1023	11.4286	14.79
-H	12.1023	11.4286	13.7814
-O	11.3437	11.4286	17.1429
-H	12.1023	11.4286	17.6471
-H	12.1023	11.4286	16.6386
-O	11.3437	14.2857	0
-H	12.1023	14.2857	0.504284
-O	11.3437	14.2857	2.85714
-H	12.1023	14.2857	3.36143
-H	12.1023	14.2857	2.35286
-O	11.3437	14.2857	5.71429
-H	12.1023	14.2857	6.21857
-H	12.1023	14.2857	5.21
-O	11.3437	14.2857	8.57143
-H	12.1023	14.2857	9.07571
-H	12.1023	14.2857	8.06714
-O	11.3437	14.2857	11.4286
-H	12.1023	14.2857	11.9329
-H	12.1023	14.2857	10.9243
-O	11.3437	14.2857	14.2857
-H	12.1023	14.2857	14.79
-H	12.1023	14.2857	13.7814
-O	11.3437	14.2857	17.1429
-H	12.1023	14.2857	17.6471
-H	12.1023	14.2857	16.6386
-O	11.3437	17.1429	0
-H	12.1023	17.1429	0.504284
-O	11.3437	17.1429	2.85714
-H	12.1023	17.1429	3.36143
-H	12.1023	17.1429	2.35286
-O	11.3437	17.1429	5.71429
-H	12.1023	17.1429	6.21857
-H	12.1023	17.1429	5.21
-O	11.3437	17.1429	8.57143
-H	12.1023	17.1429	9.07571
-H	12.1023	17.1429	8.06714
-O	11.3437	17.1429	11.4286
-H	12.1023	17.1429	11.9329
-H	12.1023	17.1429	10.9243
-O	11.3437	17.1429	14.2857
-H	12.1023	17.1429	14.79
-H	12.1023	17.1429	13.7814
-O	11.3437	17.1429	17.1429
-H	12.1023	17.1429	17.6471
-H	12.1023	17.1429	16.6386
-O	14.2008	0	0
-H	14.9594	0	0.504284
-O	14.2008	0	2.85714
-H	14.9594	0	3.36143
-H	14.9594	0	2.35286
-O	14.2008	0	5.71429
-H	14.9594	0	6.21857
-H	14.9594	0	5.21
-O	14.2008	0	8.57143
-H	14.9594	0	9.07571
-H	14.9594	0	8.06714
-O	14.2008	0	11.4286
-H	14.9594	0	11.9329
-H	14.9594	0	10.9243
-O	14.2008	0	14.2857
-H	14.9594	0	14.79
-H	14.9594	0	13.7814
-O	14.2008	0	17.1429
-H	14.9594	0	17.6471
-H	14.9594	0	16.6386
-O	14.2008	2.85714	0
-H	14.9594	2.85714	0.504284
-O	14.2008	2.85714	2.85714
-H	14.9594	2.85714	3.36143
-H	14.9594	2.85714	2.35286
-O	14.2008	2.85714	5.71429
-H	14.9594	2.85714	6.21857
-H	14.9594	2.85714	5.21
-O	14.2008	2.85714	8.57143
-H	14.9594	2.85714	9.07571
-H	14.9594	2.85714	8.06714
-O	14.2008	2.85714	11.4286
-H	14.9594	2.85714	11.9329
-H	14.9594	2.85714	10.9243
-O	14.2008	2.85714	14.2857
-H	14.9594	2.85714	14.79
-H	14.9594	2.85714	13.7814
-O	14.2008	2.85714	17.1429
-H	14.9594	2.85714	17.6471
-H	14.9594	2.85714	16.6386
-O	14.2008	5.71429	0
-H	14.9594	5.71429	0.504284
-O	14.2008	5.71429	2.85714
-H	14.9594	5.71429	3.36143
-H	14.9594	5.71429	2.35286
-O	14.2008	5.71429	5.71429
-H	14.9594	5.71429	6.21857
-H	14.9594	5.71429	5.21
-O	14.2008	5.71429	8.57143
-H	14.9594	5.71429	9.07571
-H	14.9594	5.71429	8.06714
-O	14.2008	5.71429	11.4286
-H	14.9594	5.71429	11.9329
-H	14.9594	5.71429	10.9243
-O	14.2008	5.71429	14.2857
-H	14.9594	5.71429	14.79
-H	14.9594	5.71429	13.7814
-O	14.2008	5.71429	17.1429
-H	14.9594	5.71429	17.6471
-H	14.9594	5.71429	16.6386
-O	14.2008	8.57143	0
-H	14.9594	8.57143	0.504284
-O	14.2008	8.57143	2.85714
-H	14.9594	8.57143	3.36143
-H	14.9594	8.57143	2.35286
-O	14.2008	8.57143	5.71429
-H	14.9594	8.57143	6.21857
-H	14.9594	8.57143	5.21
-O	14.2008	8.57143	8.57143
-H	14.9594	8.57143	9.07571
-H	14.9594	8.57143	8.06714
-O	14.2008	8.57143	11.4286
-H	14.9594	8.57143	11.9329
-H	14.9594	8.57143	10.9243
-O	14.2008	8.57143	14.2857
-H	14.9594	8.57143	14.79
-H	14.9594	8.57143	13.7814
-O	14.2008	8.57143	17.1429
-H	14.9594	8.57143	17.6471
-H	14.9594	8.57143	16.6386
-O	14.2008	11.4286	0
-H	14.9594	11.4286	0.504284
-O	14.2008	11.4286	2.85714
-H	14.9594	11.4286	3.36143
-H	14.9594	11.4286	2.35286
-O	14.2008	11.4286	5.71429
-H	14.9594	11.4286	6.21857
-H	14.9594	11.4286	5.21
-O	14.2008	11.4286	8.57143
-H	14.9594	11.4286	9.07571
-H	14.9594	11.4286	8.06714
-O	14.2008	11.4286	11.4286
-H	14.9594	11.4286	11.9329
-H	14.9594	11.4286	10.9243
-O	14.2008	11.4286	14.2857
-H	14.9594	11.4286	14.79
-H	14.9594	11.4286	13.7814
-O	14.2008	11.4286	17.1429
-H	14.9594	11.4286	17.6471
-H	14.9594	11.4286	16.6386
-O	14.2008	14.2857	0
-H	14.9594	14.2857	0.504284
-O	14.2008	14.2857	2.85714
-H	14.9594	14.2857	3.36143
-H	14.9594	14.2857	2.35286
-O	14.2008	14.2857	5.71429
-H	14.9594	14.2857	6.21857
-H	14.9594	14.2857	5.21
-O	14.2008	14.2857	8.57143
-H	14.9594	14.2857	9.07571
-H	14.9594	14.2857	8.06714
-O	14.2008	14.2857	11.4286
-H	14.9594	14.2857	11.9329
-H	14.9594	14.2857	10.9243
-O	14.2008	14.2857	14.2857
-H	14.9594	14.2857	14.79
-H	14.9594	14.2857	13.7814
-O	14.2008	14.2857	17.1429
-H	14.9594	14.2857	17.6471
-H	14.9594	14.2857	16.6386
-O	14.2008	17.1429	0
-H	14.9594	17.1429	0.504284
-O	14.2008	17.1429	2.85714
-H	14.9594	17.1429	3.36143
-H	14.9594	17.1429	2.35286
-O	14.2008	17.1429	5.71429
-H	14.9594	17.1429	6.21857
-H	14.9594	17.1429	5.21
-O	14.2008	17.1429	8.57143
-H	14.9594	17.1429	9.07571
-H	14.9594	17.1429	8.06714
-O	14.2008	17.1429	11.4286
-H	14.9594	17.1429	11.9329
-H	14.9594	17.1429	10.9243
-O	14.2008	17.1429	14.2857
-H	14.9594	17.1429	14.79
-H	14.9594	17.1429	13.7814
-O	14.2008	17.1429	17.1429
-H	14.9594	17.1429	17.6471
-H	14.9594	17.1429	16.6386
-O	17.058	0	0
-H	17.8166	0	0.504284
-O	17.058	0	2.85714
-H	17.8166	0	3.36143
-H	17.8166	0	2.35286
-O	17.058	0	5.71429
-H	17.8166	0	6.21857
-H	17.8166	0	5.21
-O	17.058	0	8.57143
-H	17.8166	0	9.07571
-H	17.8166	0	8.06714
-O	17.058	0	11.4286
-H	17.8166	0	11.9329
-H	17.8166	0	10.9243
-O	17.058	0	14.2857
-H	17.8166	0	14.79
-H	17.8166	0	13.7814
-O	17.058	0	17.1429
-H	17.8166	0	17.6471
-H	17.8166	0	16.6386
-O	17.058	2.85714	0
-H	17.8166	2.85714	0.504284
-O	17.058	2.85714	2.85714
-H	17.8166	2.85714	3.36143
-H	17.8166	2.85714	2.35286
-O	17.058	2.85714	5.71429
-H	17.8166	2.85714	6.21857
-H	17.8166	2.85714	5.21
-O	17.058	2.85714	8.57143
-H	17.8166	2.85714	9.07571
-H	17.8166	2.85714	8.06714
-O	17.058	2.85714	11.4286
-H	17.8166	2.85714	11.9329
-H	17.8166	2.85714	10.9243
-O	17.058	2.85714	14.2857
-H	17.8166	2.85714	14.79
-H	17.8166	2.85714	13.7814
-O	17.058	2.85714	17.1429
-H	17.8166	2.85714	17.6471
-H	17.8166	2.85714	16.6386
-O	17.058	5.71429	0
-H	17.8166	5.71429	0.504284
-O	17.058	5.71429	2.85714
-H	17.8166	5.71429	3.36143
-H	17.8166	5.71429	2.35286
-O	17.058	5.71429	5.71429
-H	17.8166	5.71429	6.21857
-H	17.8166	5.71429	5.21
-O	17.058	5.71429	8.57143
-H	17.8166	5.71429	9.07571
-H	17.8166	5.71429	8.06714
-O	17.058	5.71429	11.4286
-H	17.8166	5.71429	11.9329
-H	17.8166	5.71429	10.9243
-O	17.058	5.71429	14.2857
-H	17.8166	5.71429	14.79
-H	17.8166	5.71429	13.7814
-O	17.058	5.71429	17.1429
-H	17.8166	5.71429	17.6471
-H	17.8166	5.71429	16.6386
-O	17.058	8.57143	0
-H	17.8166	8.57143	0.504284
-O	17.058	8.57143	2.85714
-H	17.8166	8.57143	3.36143
-H	17.8166	8.57143	2.35286
-O	17.058	8.57143	5.71429
-H	17.8166	8.57143	6.21857
-H	17.8166	8.57143	5.21
-O	17.058	8.57143	8.57143
-H	17.8166	8.57143	9.07571
-H	17.8166	8.57143	8.06714
-O	17.058	8.57143	11.4286
-H	17.8166	8.57143	11.9329
-H	17.8166	8.57143	10.9243
-O	17.058	8.57143	14.2857
-H	17.8166	8.57143	14.79
-H	17.8166	8.57143	13.7814
-O	17.058	8.57143	17.1429
-H	17.8166	8.57143	17.6471
-H	17.8166	8.57143	16.6386
-O	17.058	11.4286	0
-H	17.8166	11.4286	0.504284
-O	17.058	11.4286	2.85714
-H	17.8166	11.4286	3.36143
-H	17.8166	11.4286	2.35286
-O	17.058	11.4286	5.71429
-H	17.8166	11.4286	6.21857
-H	17.8166	11.4286	5.21
-O	17.058	11.4286	8.57143
-H	17.8166	11.4286	9.07571
-H	17.8166	11.4286	8.06714
-O	17.058	11.4286	11.4286
-H	17.8166	11.4286	11.9329
-H	17.8166	11.4286	10.9243
-O	17.058	11.4286	14.2857
-H	17.8166	11.4286	14.79
-H	17.8166	11.4286	13.7814
-O	17.058	11.4286	17.1429
-H	17.8166	11.4286	17.6471
-H	17.8166	11.4286	16.6386
-O	17.058	14.2857	0
-H	17.8166	14.2857	0.504284
-O	17.058	14.2857	2.85714
-H	17.8166	14.2857	3.36143
-H	17.8166	14.2857	2.35286
-O	17.058	14.2857	5.71429
-H	17.8166	14.2857	6.21857
-H	17.8166	14.2857	5.21
-O	17.058	14.2857	8.57143
-H	17.8166	14.2857	9.07571
-H	17.8166	14.2857	8.06714
-O	17.058	14.2857	11.4286
-H	17.8166	14.2857	11.9329
-H	17.8166	14.2857	10.9243
-O	17.058	14.2857	14.2857
-H	17.8166	14.2857	14.79
-H	17.8166	14.2857	13.7814
-O	17.058	14.2857	17.1429
-H	17.8166	14.2857	17.6471
-H	17.8166	14.2857	16.6386
-O	17.058	17.1429	0
-H	17.8166	17.1429	0.504284
-O	17.058	17.1429	2.85714
-H	17.8166	17.1429	3.36143
-H	17.8166	17.1429	2.35286
-O	17.058	17.1429	5.71429
-H	17.8166	17.1429	6.21857
-H	17.8166	17.1429	5.21
-O	17.058	17.1429	8.57143
-H	17.8166	17.1429	9.07571
-H	17.8166	17.1429	8.06714
-O	17.058	17.1429	11.4286
-H	17.8166	17.1429	11.9329
-H	17.8166	17.1429	10.9243
-O	17.058	17.1429	14.2857
-H	17.8166	17.1429	14.79
-H	17.8166	17.1429	13.7814
-O	17.058	17.1429	17.1429
-H	17.8166	17.1429	17.6471
-H	17.8166	17.1429	16.6386
Index: sts/regression/Filling/3/pre/tensid.data
===================================================================
--- tests/regression/Filling/3/pre/tensid.data	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,58 +1,0 @@
-# ATOMDATA	Id	name	resName	chainID	x=3	Type	neighbors=4	charge
-1	NA	SLES	1	17.397	20.231	11.737	Na	0	0	0	0	1.000000e+00	
-2	S	SLES	1	16.282	18.88	14.208	S	3	4	5	6	1.330000e+00	
-3	OS1	SLES	1	15.788	18.072	13.08	O	2	7	0	0	-2.800000e-01	
-4	OS2	SLES	1	15.674	20.071	13.658	O	2	0	0	0	-6.500000e-01	
-5	OS3	SLES	1	17.652	18.652	13.81	O	2	0	0	0	-6.500000e-01	
-6	OS4	SLES	1	15.761	18.284	15.406	O	2	0	0	0	-6.500000e-01	
-7	C2	SLES	1	15.018	16.938	13.128	C	3	8	9	10	-1.100000e-01	
-8	H2A	SLES	1	14.033	17.147	13.623	H	7	0	0	0	9.000000e-02	
-9	H2B	SLES	1	15.55	16.115	13.675	H	7	0	0	0	9.000000e-02	
-10	C1	SLES	1	14.84	16.605	11.631	C	7	11	12	13	-1.000000e-02	
-11	H1B	SLES	1	14.337	17.448	11.09	H	10	0	0	0	9.000000e-02	
-12	H1A	SLES	1	15.828	16.408	11.147	H	10	0	0	0	9.000000e-02	
-13	O1	SLES	1	14.087	15.49	11.279	O	10	14	0	0	-3.400000e-01	
-14	C2	SLES	1	13.503	14.727	12.319	C	13	15	16	17	-1.000000e-02	
-15	H2A	SLES	1	12.804	15.366	12.931	H	14	0	0	0	9.000000e-02	
-16	H2B	SLES	1	14.281	14.306	12.998	H	14	0	0	0	9.000000e-02	
-17	C1	SLES	1	12.786	13.897	11.193	C	14	18	19	20	-1.000000e-02	
-18	H1B	SLES	1	11.806	14.197	11.587	H	17	0	0	0	9.000000e-02	
-19	H1A	SLES	1	13.461	13.076	11.632	H	17	0	0	0	9.000000e-02	
-20	O1	SLES	1	12.309	12.793	10.468	O	17	21	0	0	-3.400000e-01	
-21	C1	SLES	1	11.479	11.857	11.141	C	20	22	23	24	-1.800000e-01	
-22	H11	SLES	1	10.639	12.291	11.752	H	21	0	0	0	9.000000e-02	
-23	H12	SLES	1	12.089	11.219	11.829	H	21	0	0	0	9.000000e-02	
-24	C2	SLES	1	10.959	11.079	9.933	C	21	25	26	27	-1.800000e-01	
-25	H21	SLES	1	10.299	11.683	9.265	H	24	0	0	0	9.000000e-02	
-26	H22	SLES	1	11.775	10.623	9.321	H	24	0	0	0	9.000000e-02	
-27	C3	SLES	1	10.166	10	10.552	C	24	28	29	30	-1.800000e-01	
-28	H31	SLES	1	9.374	10.53	11.148	H	27	0	0	0	9.000000e-02	
-29	H32	SLES	1	10.893	9.446	11.208	H	27	0	0	0	9.000000e-02	
-30	C4	SLES	1	9.47	8.973	9.719	C	27	31	32	33	-1.800000e-01	
-31	H41	SLES	1	8.721	9.443	9.035	H	30	0	0	0	9.000000e-02	
-32	H42	SLES	1	10.193	8.397	9.095	H	30	0	0	0	9.000000e-02	
-33	C5	SLES	1	8.845	8.159	10.86	C	30	34	35	36	-1.800000e-01	
-34	H51	SLES	1	8.187	8.811	11.494	H	33	0	0	0	9.000000e-02	
-35	H52	SLES	1	9.641	7.777	11.552	H	33	0	0	0	9.000000e-02	
-36	C6	SLES	1	8.033	6.996	10.484	C	33	37	38	39	-1.800000e-01	
-37	H61	SLES	1	7.025	7.151	10.956	H	36	0	0	0	9.000000e-02	
-38	H62	SLES	1	8.483	6.114	11.014	H	36	0	0	0	9.000000e-02	
-39	C7	SLES	1	7.888	6.707	8.985	C	36	40	41	42	-1.800000e-01	
-40	H71	SLES	1	7.373	7.516	8.415	H	39	0	0	0	9.000000e-02	
-41	H72	SLES	1	8.849	6.466	8.474	H	39	0	0	0	9.000000e-02	
-42	C8	SLES	1	7.025	5.5	9.062	C	39	43	44	45	-1.800000e-01	
-43	H81	SLES	1	6.09	5.813	9.606	H	42	0	0	0	9.000000e-02	
-44	H82	SLES	1	7.598	4.741	9.667	H	42	0	0	0	9.000000e-02	
-45	C9	SLES	1	6.583	4.808	7.82	C	42	46	47	48	-1.800000e-01	
-46	H91	SLES	1	5.987	5.501	7.185	H	45	0	0	0	9.000000e-02	
-47	H92	SLES	1	7.466	4.449	7.245	H	45	0	0	0	9.000000e-02	
-48	C10	SLES	1	5.753	3.675	8.42	C	45	49	50	51	-1.800000e-01	
-49	H10	SLES	1	4.924	4.1	9.048	H	48	0	0	0	9.000000e-02	
-50	H10	SLES	1	6.392	3.056	9.107	H	48	0	0	0	9.000000e-02	
-51	C11	SLES	1	5.134	2.748	7.425	C	48	52	53	54	-1.800000e-01	
-52	H11	SLES	1	4.484	3.362	6.759	H	51	0	0	0	9.000000e-02	
-53	H11	SLES	1	5.961	2.312	6.818	H	51	0	0	0	9.000000e-02	
-54	C12	SLES	1	4.337	1.67	8.165	C	51	55	56	57	-2.700000e-01	
-55	H12	SLES	1	3.268	1.727	7.882	H	54	0	0	0	9.000000e-02	
-56	H12	SLES	1	4.755	0.669	7.942	H	54	0	0	0	9.000000e-02	
-57	H12	SLES	1	4.381	1.794	9.275	H	54	0	0	0	9.000000e-02	
Index: sts/regression/Filling/3/pre/test.conf
===================================================================
--- tests/regression/Filling/3/pre/test.conf	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,83 +1,0 @@
-# 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)
-20	
-0	20	
-0	0	20	
-
-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	2	# 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	8	1	1.0	3	3	1.00800000000	Hydrogen	H
-Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
-Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
-Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
-Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
-Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
-Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
-Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
-Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
-Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 8
-Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 9
-Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 10
Index: sts/regression/Filling/3/pre/water.data
===================================================================
--- tests/regression/Filling/3/pre/water.data	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,4 +1,0 @@
-# ATOMDATA	 	Charge	F	GroupMeasureTypeNo	GrpTypeNo	Id	Type	chainID	charge	extType	imprData	name	neighbors	occupancy	resName	resSeq	segID	stress	tempFactor	torsion	u	x
-	0	0	0	0	1	O	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0	0	0	
-	0	0	0	0	2	H	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0.758602	0	0.504284	
-	0	0	0	0	3	H	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0.758602	0	-0.504284	
Index: tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder on Thu Dec 30 22:00:21 2010
Index: tests/regression/Filling/FillVoidWithMolecule/post/tensid.data
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/post/tensid.data	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillVoidWithMolecule/post/tensid.data	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,2768 @@
+# ATOMDATA	Id	name	resName	chainID	x=3	Type	neighbors=4	charge
+1	NA	SLES	1	17.397	20.231	11.737	Na	0	0	0	0	1.000000e+00	
+2	S	SLES	1	16.282	18.88	14.208	S	3	4	5	6	1.330000e+00	
+3	OS1	SLES	1	15.788	18.072	13.08	O	2	7	0	0	-2.800000e-01	
+4	OS2	SLES	1	15.674	20.071	13.658	O	2	0	0	0	-6.500000e-01	
+5	OS3	SLES	1	17.652	18.652	13.81	O	2	0	0	0	-6.500000e-01	
+6	OS4	SLES	1	15.761	18.284	15.406	O	2	0	0	0	-6.500000e-01	
+7	C2	SLES	1	15.018	16.938	13.128	C	3	8	9	10	-1.100000e-01	
+8	H2A	SLES	1	14.033	17.147	13.623	H	7	0	0	0	9.000000e-02	
+9	H2B	SLES	1	15.55	16.115	13.675	H	7	0	0	0	9.000000e-02	
+10	C1	SLES	1	14.84	16.605	11.631	C	7	11	12	13	-1.000000e-02	
+11	H1B	SLES	1	14.337	17.448	11.09	H	10	0	0	0	9.000000e-02	
+12	H1A	SLES	1	15.828	16.408	11.147	H	10	0	0	0	9.000000e-02	
+13	O1	SLES	1	14.087	15.49	11.279	O	10	14	0	0	-3.400000e-01	
+14	C2	SLES	1	13.503	14.727	12.319	C	13	15	16	17	-1.000000e-02	
+15	H2A	SLES	1	12.804	15.366	12.931	H	14	0	0	0	9.000000e-02	
+16	H2B	SLES	1	14.281	14.306	12.998	H	14	0	0	0	9.000000e-02	
+17	C1	SLES	1	12.786	13.897	11.193	C	14	18	19	20	-1.000000e-02	
+18	H1B	SLES	1	11.806	14.197	11.587	H	17	0	0	0	9.000000e-02	
+19	H1A	SLES	1	13.461	13.076	11.632	H	17	0	0	0	9.000000e-02	
+20	O1	SLES	1	12.309	12.793	10.468	O	17	21	0	0	-3.400000e-01	
+21	C1	SLES	1	11.479	11.857	11.141	C	20	22	23	24	-1.800000e-01	
+22	H11	SLES	1	10.639	12.291	11.752	H	21	0	0	0	9.000000e-02	
+23	H12	SLES	1	12.089	11.219	11.829	H	21	0	0	0	9.000000e-02	
+24	C2	SLES	1	10.959	11.079	9.933	C	21	25	26	27	-1.800000e-01	
+25	H21	SLES	1	10.299	11.683	9.265	H	24	0	0	0	9.000000e-02	
+26	H22	SLES	1	11.775	10.623	9.321	H	24	0	0	0	9.000000e-02	
+27	C3	SLES	1	10.166	10	10.552	C	24	28	29	30	-1.800000e-01	
+28	H31	SLES	1	9.374	10.53	11.148	H	27	0	0	0	9.000000e-02	
+29	H32	SLES	1	10.893	9.446	11.208	H	27	0	0	0	9.000000e-02	
+30	C4	SLES	1	9.47	8.973	9.719	C	27	31	32	33	-1.800000e-01	
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+1855	-	-	0	18.6737	24	15.5043	H	1854	0	0	0	0	
+1856	-	-	0	18.6737	24	14.4957	H	1854	0	0	0	0	
+1857	-	-	0	17.9151	24	18	O	1858	1859	0	0	0	
+1858	-	-	0	18.6737	24	18.5043	H	1857	0	0	0	0	
+1859	-	-	0	18.6737	24	17.4957	H	1857	0	0	0	0	
+1860	-	-	0	17.9151	24	21	O	1861	1862	0	0	0	
+1861	-	-	0	18.6737	24	21.5043	H	1860	0	0	0	0	
+1862	-	-	0	18.6737	24	20.4957	H	1860	0	0	0	0	
+1863	-	-	0	17.9151	24	24	O	1864	1865	0	0	0	
+1864	-	-	0	18.6737	24	24.5043	H	1863	0	0	0	0	
+1865	-	-	0	18.6737	24	23.4957	H	1863	0	0	0	0	
+1866	-	-	0	17.9151	24	27	O	1867	1868	0	0	0	
+1867	-	-	0	18.6737	24	27.5043	H	1866	0	0	0	0	
+1868	-	-	0	18.6737	24	26.4957	H	1866	0	0	0	0	
+1869	-	-	0	17.9151	27	0	O	1870	0	0	0	0	
+1870	-	-	0	18.6737	27	0.504284	H	1869	0	0	0	0	
+1871	-	-	0	17.9151	27	3	O	1872	1873	0	0	0	
+1872	-	-	0	18.6737	27	3.50428	H	1871	0	0	0	0	
+1873	-	-	0	18.6737	27	2.49572	H	1871	0	0	0	0	
+1874	-	-	0	17.9151	27	6	O	1875	1876	0	0	0	
+1875	-	-	0	18.6737	27	6.50428	H	1874	0	0	0	0	
+1876	-	-	0	18.6737	27	5.49572	H	1874	0	0	0	0	
+1877	-	-	0	17.9151	27	9	O	1878	1879	0	0	0	
+1878	-	-	0	18.6737	27	9.50428	H	1877	0	0	0	0	
+1879	-	-	0	18.6737	27	8.49572	H	1877	0	0	0	0	
+1880	-	-	0	17.9151	27	12	O	1881	1882	0	0	0	
+1881	-	-	0	18.6737	27	12.5043	H	1880	0	0	0	0	
+1882	-	-	0	18.6737	27	11.4957	H	1880	0	0	0	0	
+1883	-	-	0	17.9151	27	15	O	1884	1885	0	0	0	
+1884	-	-	0	18.6737	27	15.5043	H	1883	0	0	0	0	
+1885	-	-	0	18.6737	27	14.4957	H	1883	0	0	0	0	
+1886	-	-	0	17.9151	27	18	O	1887	1888	0	0	0	
+1887	-	-	0	18.6737	27	18.5043	H	1886	0	0	0	0	
+1888	-	-	0	18.6737	27	17.4957	H	1886	0	0	0	0	
+1889	-	-	0	17.9151	27	21	O	1890	1891	0	0	0	
+1890	-	-	0	18.6737	27	21.5043	H	1889	0	0	0	0	
+1891	-	-	0	18.6737	27	20.4957	H	1889	0	0	0	0	
+1892	-	-	0	17.9151	27	24	O	1893	1894	0	0	0	
+1893	-	-	0	18.6737	27	24.5043	H	1892	0	0	0	0	
+1894	-	-	0	18.6737	27	23.4957	H	1892	0	0	0	0	
+1895	-	-	0	17.9151	27	27	O	1896	1897	0	0	0	
+1896	-	-	0	18.6737	27	27.5043	H	1895	0	0	0	0	
+1897	-	-	0	18.6737	27	26.4957	H	1895	0	0	0	0	
+1898	-	-	0	20.9151	0	0	O	1899	0	0	0	0	
+1899	-	-	0	21.6737	0	0.504284	H	1898	0	0	0	0	
+1900	-	-	0	20.9151	0	3	O	1901	1902	0	0	0	
+1901	-	-	0	21.6737	0	3.50428	H	1900	0	0	0	0	
+1902	-	-	0	21.6737	0	2.49572	H	1900	0	0	0	0	
+1903	-	-	0	20.9151	0	6	O	1904	1905	0	0	0	
+1904	-	-	0	21.6737	0	6.50428	H	1903	0	0	0	0	
+1905	-	-	0	21.6737	0	5.49572	H	1903	0	0	0	0	
+1906	-	-	0	20.9151	0	9	O	1907	1908	0	0	0	
+1907	-	-	0	21.6737	0	9.50428	H	1906	0	0	0	0	
+1908	-	-	0	21.6737	0	8.49572	H	1906	0	0	0	0	
+1909	-	-	0	20.9151	0	12	O	1910	1911	0	0	0	
+1910	-	-	0	21.6737	0	12.5043	H	1909	0	0	0	0	
+1911	-	-	0	21.6737	0	11.4957	H	1909	0	0	0	0	
+1912	-	-	0	20.9151	0	15	O	1913	1914	0	0	0	
+1913	-	-	0	21.6737	0	15.5043	H	1912	0	0	0	0	
+1914	-	-	0	21.6737	0	14.4957	H	1912	0	0	0	0	
+1915	-	-	0	20.9151	0	18	O	1916	1917	0	0	0	
+1916	-	-	0	21.6737	0	18.5043	H	1915	0	0	0	0	
+1917	-	-	0	21.6737	0	17.4957	H	1915	0	0	0	0	
+1918	-	-	0	20.9151	0	21	O	1919	1920	0	0	0	
+1919	-	-	0	21.6737	0	21.5043	H	1918	0	0	0	0	
+1920	-	-	0	21.6737	0	20.4957	H	1918	0	0	0	0	
+1921	-	-	0	20.9151	0	24	O	1922	1923	0	0	0	
+1922	-	-	0	21.6737	0	24.5043	H	1921	0	0	0	0	
+1923	-	-	0	21.6737	0	23.4957	H	1921	0	0	0	0	
+1924	-	-	0	20.9151	0	27	O	1925	1926	0	0	0	
+1925	-	-	0	21.6737	0	27.5043	H	1924	0	0	0	0	
+1926	-	-	0	21.6737	0	26.4957	H	1924	0	0	0	0	
+1927	-	-	0	20.9151	3	0	O	1928	0	0	0	0	
+1928	-	-	0	21.6737	3	0.504284	H	1927	0	0	0	0	
+1929	-	-	0	20.9151	3	3	O	1930	1931	0	0	0	
+1930	-	-	0	21.6737	3	3.50428	H	1929	0	0	0	0	
+1931	-	-	0	21.6737	3	2.49572	H	1929	0	0	0	0	
+1932	-	-	0	20.9151	3	6	O	1933	1934	0	0	0	
+1933	-	-	0	21.6737	3	6.50428	H	1932	0	0	0	0	
+1934	-	-	0	21.6737	3	5.49572	H	1932	0	0	0	0	
+1935	-	-	0	20.9151	3	9	O	1936	1937	0	0	0	
+1936	-	-	0	21.6737	3	9.50428	H	1935	0	0	0	0	
+1937	-	-	0	21.6737	3	8.49572	H	1935	0	0	0	0	
+1938	-	-	0	20.9151	3	12	O	1939	1940	0	0	0	
+1939	-	-	0	21.6737	3	12.5043	H	1938	0	0	0	0	
+1940	-	-	0	21.6737	3	11.4957	H	1938	0	0	0	0	
+1941	-	-	0	20.9151	3	15	O	1942	1943	0	0	0	
+1942	-	-	0	21.6737	3	15.5043	H	1941	0	0	0	0	
+1943	-	-	0	21.6737	3	14.4957	H	1941	0	0	0	0	
+1944	-	-	0	20.9151	3	18	O	1945	1946	0	0	0	
+1945	-	-	0	21.6737	3	18.5043	H	1944	0	0	0	0	
+1946	-	-	0	21.6737	3	17.4957	H	1944	0	0	0	0	
+1947	-	-	0	20.9151	3	21	O	1948	1949	0	0	0	
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+1949	-	-	0	21.6737	3	20.4957	H	1947	0	0	0	0	
+1950	-	-	0	20.9151	3	24	O	1951	1952	0	0	0	
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+1952	-	-	0	21.6737	3	23.4957	H	1950	0	0	0	0	
+1953	-	-	0	20.9151	3	27	O	1954	1955	0	0	0	
+1954	-	-	0	21.6737	3	27.5043	H	1953	0	0	0	0	
+1955	-	-	0	21.6737	3	26.4957	H	1953	0	0	0	0	
+1956	-	-	0	20.9151	6	0	O	1957	0	0	0	0	
+1957	-	-	0	21.6737	6	0.504284	H	1956	0	0	0	0	
+1958	-	-	0	20.9151	6	3	O	1959	1960	0	0	0	
+1959	-	-	0	21.6737	6	3.50428	H	1958	0	0	0	0	
+1960	-	-	0	21.6737	6	2.49572	H	1958	0	0	0	0	
+1961	-	-	0	20.9151	6	6	O	1962	1963	0	0	0	
+1962	-	-	0	21.6737	6	6.50428	H	1961	0	0	0	0	
+1963	-	-	0	21.6737	6	5.49572	H	1961	0	0	0	0	
+1964	-	-	0	20.9151	6	9	O	1965	1966	0	0	0	
+1965	-	-	0	21.6737	6	9.50428	H	1964	0	0	0	0	
+1966	-	-	0	21.6737	6	8.49572	H	1964	0	0	0	0	
+1967	-	-	0	20.9151	6	12	O	1968	1969	0	0	0	
+1968	-	-	0	21.6737	6	12.5043	H	1967	0	0	0	0	
+1969	-	-	0	21.6737	6	11.4957	H	1967	0	0	0	0	
+1970	-	-	0	20.9151	6	15	O	1971	1972	0	0	0	
+1971	-	-	0	21.6737	6	15.5043	H	1970	0	0	0	0	
+1972	-	-	0	21.6737	6	14.4957	H	1970	0	0	0	0	
+1973	-	-	0	20.9151	6	18	O	1974	1975	0	0	0	
+1974	-	-	0	21.6737	6	18.5043	H	1973	0	0	0	0	
+1975	-	-	0	21.6737	6	17.4957	H	1973	0	0	0	0	
+1976	-	-	0	20.9151	6	21	O	1977	1978	0	0	0	
+1977	-	-	0	21.6737	6	21.5043	H	1976	0	0	0	0	
+1978	-	-	0	21.6737	6	20.4957	H	1976	0	0	0	0	
+1979	-	-	0	20.9151	6	24	O	1980	1981	0	0	0	
+1980	-	-	0	21.6737	6	24.5043	H	1979	0	0	0	0	
+1981	-	-	0	21.6737	6	23.4957	H	1979	0	0	0	0	
+1982	-	-	0	20.9151	6	27	O	1983	1984	0	0	0	
+1983	-	-	0	21.6737	6	27.5043	H	1982	0	0	0	0	
+1984	-	-	0	21.6737	6	26.4957	H	1982	0	0	0	0	
+1985	-	-	0	20.9151	9	0	O	1986	0	0	0	0	
+1986	-	-	0	21.6737	9	0.504284	H	1985	0	0	0	0	
+1987	-	-	0	20.9151	9	3	O	1988	1989	0	0	0	
+1988	-	-	0	21.6737	9	3.50428	H	1987	0	0	0	0	
+1989	-	-	0	21.6737	9	2.49572	H	1987	0	0	0	0	
+1990	-	-	0	20.9151	9	6	O	1991	1992	0	0	0	
+1991	-	-	0	21.6737	9	6.50428	H	1990	0	0	0	0	
+1992	-	-	0	21.6737	9	5.49572	H	1990	0	0	0	0	
+1993	-	-	0	20.9151	9	9	O	1994	1995	0	0	0	
+1994	-	-	0	21.6737	9	9.50428	H	1993	0	0	0	0	
+1995	-	-	0	21.6737	9	8.49572	H	1993	0	0	0	0	
+1996	-	-	0	20.9151	9	12	O	1997	1998	0	0	0	
+1997	-	-	0	21.6737	9	12.5043	H	1996	0	0	0	0	
+1998	-	-	0	21.6737	9	11.4957	H	1996	0	0	0	0	
+1999	-	-	0	20.9151	9	15	O	2000	2001	0	0	0	
+2000	-	-	0	21.6737	9	15.5043	H	1999	0	0	0	0	
+2001	-	-	0	21.6737	9	14.4957	H	1999	0	0	0	0	
+2002	-	-	0	20.9151	9	18	O	2003	2004	0	0	0	
+2003	-	-	0	21.6737	9	18.5043	H	2002	0	0	0	0	
+2004	-	-	0	21.6737	9	17.4957	H	2002	0	0	0	0	
+2005	-	-	0	20.9151	9	21	O	2006	2007	0	0	0	
+2006	-	-	0	21.6737	9	21.5043	H	2005	0	0	0	0	
+2007	-	-	0	21.6737	9	20.4957	H	2005	0	0	0	0	
+2008	-	-	0	20.9151	9	24	O	2009	2010	0	0	0	
+2009	-	-	0	21.6737	9	24.5043	H	2008	0	0	0	0	
+2010	-	-	0	21.6737	9	23.4957	H	2008	0	0	0	0	
+2011	-	-	0	20.9151	9	27	O	2012	2013	0	0	0	
+2012	-	-	0	21.6737	9	27.5043	H	2011	0	0	0	0	
+2013	-	-	0	21.6737	9	26.4957	H	2011	0	0	0	0	
+2014	-	-	0	20.9151	12	0	O	2015	0	0	0	0	
+2015	-	-	0	21.6737	12	0.504284	H	2014	0	0	0	0	
+2016	-	-	0	20.9151	12	3	O	2017	2018	0	0	0	
+2017	-	-	0	21.6737	12	3.50428	H	2016	0	0	0	0	
+2018	-	-	0	21.6737	12	2.49572	H	2016	0	0	0	0	
+2019	-	-	0	20.9151	12	6	O	2020	2021	0	0	0	
+2020	-	-	0	21.6737	12	6.50428	H	2019	0	0	0	0	
+2021	-	-	0	21.6737	12	5.49572	H	2019	0	0	0	0	
+2022	-	-	0	20.9151	12	9	O	2023	2024	0	0	0	
+2023	-	-	0	21.6737	12	9.50428	H	2022	0	0	0	0	
+2024	-	-	0	21.6737	12	8.49572	H	2022	0	0	0	0	
+2025	-	-	0	20.9151	12	12	O	2026	2027	0	0	0	
+2026	-	-	0	21.6737	12	12.5043	H	2025	0	0	0	0	
+2027	-	-	0	21.6737	12	11.4957	H	2025	0	0	0	0	
+2028	-	-	0	20.9151	12	15	O	2029	2030	0	0	0	
+2029	-	-	0	21.6737	12	15.5043	H	2028	0	0	0	0	
+2030	-	-	0	21.6737	12	14.4957	H	2028	0	0	0	0	
+2031	-	-	0	20.9151	12	18	O	2032	2033	0	0	0	
+2032	-	-	0	21.6737	12	18.5043	H	2031	0	0	0	0	
+2033	-	-	0	21.6737	12	17.4957	H	2031	0	0	0	0	
+2034	-	-	0	20.9151	12	21	O	2035	2036	0	0	0	
+2035	-	-	0	21.6737	12	21.5043	H	2034	0	0	0	0	
+2036	-	-	0	21.6737	12	20.4957	H	2034	0	0	0	0	
+2037	-	-	0	20.9151	12	24	O	2038	2039	0	0	0	
+2038	-	-	0	21.6737	12	24.5043	H	2037	0	0	0	0	
+2039	-	-	0	21.6737	12	23.4957	H	2037	0	0	0	0	
+2040	-	-	0	20.9151	12	27	O	2041	2042	0	0	0	
+2041	-	-	0	21.6737	12	27.5043	H	2040	0	0	0	0	
+2042	-	-	0	21.6737	12	26.4957	H	2040	0	0	0	0	
+2043	-	-	0	20.9151	15	0	O	2044	0	0	0	0	
+2044	-	-	0	21.6737	15	0.504284	H	2043	0	0	0	0	
+2045	-	-	0	20.9151	15	3	O	2046	2047	0	0	0	
+2046	-	-	0	21.6737	15	3.50428	H	2045	0	0	0	0	
+2047	-	-	0	21.6737	15	2.49572	H	2045	0	0	0	0	
+2048	-	-	0	20.9151	15	6	O	2049	2050	0	0	0	
+2049	-	-	0	21.6737	15	6.50428	H	2048	0	0	0	0	
+2050	-	-	0	21.6737	15	5.49572	H	2048	0	0	0	0	
+2051	-	-	0	20.9151	15	9	O	2052	2053	0	0	0	
+2052	-	-	0	21.6737	15	9.50428	H	2051	0	0	0	0	
+2053	-	-	0	21.6737	15	8.49572	H	2051	0	0	0	0	
+2054	-	-	0	20.9151	15	12	O	2055	2056	0	0	0	
+2055	-	-	0	21.6737	15	12.5043	H	2054	0	0	0	0	
+2056	-	-	0	21.6737	15	11.4957	H	2054	0	0	0	0	
+2057	-	-	0	20.9151	15	15	O	2058	2059	0	0	0	
+2058	-	-	0	21.6737	15	15.5043	H	2057	0	0	0	0	
+2059	-	-	0	21.6737	15	14.4957	H	2057	0	0	0	0	
+2060	-	-	0	20.9151	15	18	O	2061	2062	0	0	0	
+2061	-	-	0	21.6737	15	18.5043	H	2060	0	0	0	0	
+2062	-	-	0	21.6737	15	17.4957	H	2060	0	0	0	0	
+2063	-	-	0	20.9151	15	21	O	2064	2065	0	0	0	
+2064	-	-	0	21.6737	15	21.5043	H	2063	0	0	0	0	
+2065	-	-	0	21.6737	15	20.4957	H	2063	0	0	0	0	
+2066	-	-	0	20.9151	15	24	O	2067	2068	0	0	0	
+2067	-	-	0	21.6737	15	24.5043	H	2066	0	0	0	0	
+2068	-	-	0	21.6737	15	23.4957	H	2066	0	0	0	0	
+2069	-	-	0	20.9151	15	27	O	2070	2071	0	0	0	
+2070	-	-	0	21.6737	15	27.5043	H	2069	0	0	0	0	
+2071	-	-	0	21.6737	15	26.4957	H	2069	0	0	0	0	
+2072	-	-	0	20.9151	18	0	O	2073	0	0	0	0	
+2073	-	-	0	21.6737	18	0.504284	H	2072	0	0	0	0	
+2074	-	-	0	20.9151	18	3	O	2075	2076	0	0	0	
+2075	-	-	0	21.6737	18	3.50428	H	2074	0	0	0	0	
+2076	-	-	0	21.6737	18	2.49572	H	2074	0	0	0	0	
+2077	-	-	0	20.9151	18	6	O	2078	2079	0	0	0	
+2078	-	-	0	21.6737	18	6.50428	H	2077	0	0	0	0	
+2079	-	-	0	21.6737	18	5.49572	H	2077	0	0	0	0	
+2080	-	-	0	20.9151	18	9	O	2081	2082	0	0	0	
+2081	-	-	0	21.6737	18	9.50428	H	2080	0	0	0	0	
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+2751	-	-	0	27.6737	27	12.5043	H	2750	0	0	0	0	
+2752	-	-	0	27.6737	27	11.4957	H	2750	0	0	0	0	
+2753	-	-	0	26.9151	27	15	O	2754	2755	0	0	0	
+2754	-	-	0	27.6737	27	15.5043	H	2753	0	0	0	0	
+2755	-	-	0	27.6737	27	14.4957	H	2753	0	0	0	0	
+2756	-	-	0	26.9151	27	18	O	2757	2758	0	0	0	
+2757	-	-	0	27.6737	27	18.5043	H	2756	0	0	0	0	
+2758	-	-	0	27.6737	27	17.4957	H	2756	0	0	0	0	
+2759	-	-	0	26.9151	27	21	O	2760	2761	0	0	0	
+2760	-	-	0	27.6737	27	21.5043	H	2759	0	0	0	0	
+2761	-	-	0	27.6737	27	20.4957	H	2759	0	0	0	0	
+2762	-	-	0	26.9151	27	24	O	2763	2764	0	0	0	
+2763	-	-	0	27.6737	27	24.5043	H	2762	0	0	0	0	
+2764	-	-	0	27.6737	27	23.4957	H	2762	0	0	0	0	
+2765	-	-	0	26.9151	27	27	O	2766	2767	0	0	0	
+2766	-	-	0	27.6737	27	27.5043	H	2765	0	0	0	0	
+2767	-	-	0	27.6737	27	26.4957	H	2765	0	0	0	0	
Index: tests/regression/Filling/FillVoidWithMolecule/post/test.conf
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/post/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillVoidWithMolecule/post/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,1077 @@
+# 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	3	# 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	672	# check every ..th steps
+MaxMinGapStopStep	1	# 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	672	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+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	672	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	672	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	672	# 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	670	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+Ion_Type3	331	8	1.0	3	3	15.99900000000	Oxygen	O
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
+Ion_Type1_9	17.901459143	17.142857143	18.151425143	0 # molecule nr 8
+Ion_Type1_10	17.901459143	17.142857143	17.142857143	0 # molecule nr 9
+Ion_Type1_11	0.758602000	0.000000000	6.722853714	0 # molecule nr 10
+Ion_Type1_12	0.758602000	0.000000000	5.714285714	0 # molecule nr 11
+Ion_Type1_13	0.758602000	0.000000000	9.579996571	0 # molecule nr 12
+Ion_Type1_14	0.758602000	0.000000000	8.571428571	0 # molecule nr 13
+Ion_Type1_15	0.758602000	0.000000000	12.437139429	0 # molecule nr 14
+Ion_Type1_16	0.758602000	0.000000000	11.428571429	0 # molecule nr 15
+Ion_Type1_17	0.758602000	0.000000000	15.294282286	0 # molecule nr 16
+Ion_Type1_18	0.758602000	0.000000000	14.285714286	0 # molecule nr 17
+Ion_Type1_19	0.758602000	0.000000000	18.151425143	0 # molecule nr 18
+Ion_Type1_20	0.758602000	0.000000000	17.142857143	0 # molecule nr 19
+Ion_Type1_21	0.758602000	2.857142857	1.008568000	0 # molecule nr 20
+Ion_Type1_22	0.758602000	2.857142857	0.000000000	0 # molecule nr 21
+Ion_Type1_23	0.758602000	2.857142857	3.865710857	0 # molecule nr 22
+Ion_Type1_24	0.758602000	2.857142857	2.857142857	0 # molecule nr 23
+Ion_Type1_25	0.758602000	2.857142857	6.722853714	0 # molecule nr 24
+Ion_Type1_26	0.758602000	2.857142857	5.714285714	0 # molecule nr 25
+Ion_Type1_27	0.758602000	2.857142857	9.579996571	0 # molecule nr 26
+Ion_Type1_28	0.758602000	2.857142857	8.571428571	0 # molecule nr 27
+Ion_Type1_29	0.758602000	2.857142857	12.437139429	0 # molecule nr 28
+Ion_Type1_30	0.758602000	2.857142857	11.428571429	0 # molecule nr 29
+Ion_Type1_31	0.758602000	2.857142857	15.294282286	0 # molecule nr 30
+Ion_Type1_32	0.758602000	2.857142857	14.285714286	0 # molecule nr 31
+Ion_Type1_33	0.758602000	2.857142857	18.151425143	0 # molecule nr 32
+Ion_Type1_34	0.758602000	2.857142857	17.142857143	0 # molecule nr 33
+Ion_Type1_35	0.758602000	5.714285714	1.008568000	0 # molecule nr 34
+Ion_Type1_36	0.758602000	5.714285714	0.000000000	0 # molecule nr 35
+Ion_Type1_37	0.758602000	5.714285714	3.865710857	0 # molecule nr 36
+Ion_Type1_38	0.758602000	5.714285714	2.857142857	0 # molecule nr 37
+Ion_Type1_39	0.758602000	5.714285714	6.722853714	0 # molecule nr 38
+Ion_Type1_40	0.758602000	5.714285714	5.714285714	0 # molecule nr 39
+Ion_Type1_41	0.758602000	5.714285714	9.579996571	0 # molecule nr 40
+Ion_Type1_42	0.758602000	5.714285714	8.571428571	0 # molecule nr 41
+Ion_Type1_43	0.758602000	5.714285714	12.437139429	0 # molecule nr 42
+Ion_Type1_44	0.758602000	5.714285714	11.428571429	0 # molecule nr 43
+Ion_Type1_45	0.758602000	5.714285714	15.294282286	0 # molecule nr 44
+Ion_Type1_46	0.758602000	5.714285714	14.285714286	0 # molecule nr 45
+Ion_Type1_47	0.758602000	5.714285714	18.151425143	0 # molecule nr 46
+Ion_Type1_48	0.758602000	5.714285714	17.142857143	0 # molecule nr 47
+Ion_Type1_49	0.758602000	8.571428571	1.008568000	0 # molecule nr 48
+Ion_Type1_50	0.758602000	8.571428571	0.000000000	0 # molecule nr 49
+Ion_Type1_51	0.758602000	8.571428571	3.865710857	0 # molecule nr 50
+Ion_Type1_52	0.758602000	8.571428571	2.857142857	0 # molecule nr 51
+Ion_Type1_53	0.758602000	8.571428571	6.722853714	0 # molecule nr 52
+Ion_Type1_54	0.758602000	8.571428571	5.714285714	0 # molecule nr 53
+Ion_Type1_55	0.758602000	8.571428571	9.579996571	0 # molecule nr 54
+Ion_Type1_56	0.758602000	8.571428571	8.571428571	0 # molecule nr 55
+Ion_Type1_57	0.758602000	8.571428571	12.437139429	0 # molecule nr 56
+Ion_Type1_58	0.758602000	8.571428571	11.428571429	0 # molecule nr 57
+Ion_Type1_59	0.758602000	8.571428571	15.294282286	0 # molecule nr 58
+Ion_Type1_60	0.758602000	8.571428571	14.285714286	0 # molecule nr 59
+Ion_Type1_61	0.758602000	8.571428571	18.151425143	0 # molecule nr 60
+Ion_Type1_62	0.758602000	8.571428571	17.142857143	0 # molecule nr 61
+Ion_Type1_63	0.758602000	11.428571429	1.008568000	0 # molecule nr 62
+Ion_Type1_64	0.758602000	11.428571429	0.000000000	0 # molecule nr 63
+Ion_Type1_65	0.758602000	11.428571429	3.865710857	0 # molecule nr 64
+Ion_Type1_66	0.758602000	11.428571429	2.857142857	0 # molecule nr 65
+Ion_Type1_67	0.758602000	11.428571429	6.722853714	0 # molecule nr 66
+Ion_Type1_68	0.758602000	11.428571429	5.714285714	0 # molecule nr 67
+Ion_Type1_69	0.758602000	11.428571429	9.579996571	0 # molecule nr 68
+Ion_Type1_70	0.758602000	11.428571429	8.571428571	0 # molecule nr 69
+Ion_Type1_71	0.758602000	11.428571429	12.437139429	0 # molecule nr 70
+Ion_Type1_72	0.758602000	11.428571429	11.428571429	0 # molecule nr 71
+Ion_Type1_73	0.758602000	11.428571429	15.294282286	0 # molecule nr 72
+Ion_Type1_74	0.758602000	11.428571429	14.285714286	0 # molecule nr 73
+Ion_Type1_75	0.758602000	11.428571429	18.151425143	0 # molecule nr 74
+Ion_Type1_76	0.758602000	11.428571429	17.142857143	0 # molecule nr 75
+Ion_Type1_77	0.758602000	14.285714286	1.008568000	0 # molecule nr 76
+Ion_Type1_78	0.758602000	14.285714286	0.000000000	0 # molecule nr 77
+Ion_Type1_79	0.758602000	14.285714286	3.865710857	0 # molecule nr 78
+Ion_Type1_80	0.758602000	14.285714286	2.857142857	0 # molecule nr 79
+Ion_Type1_81	0.758602000	14.285714286	6.722853714	0 # molecule nr 80
+Ion_Type1_82	0.758602000	14.285714286	5.714285714	0 # molecule nr 81
+Ion_Type1_83	0.758602000	14.285714286	9.579996571	0 # molecule nr 82
+Ion_Type1_84	0.758602000	14.285714286	8.571428571	0 # molecule nr 83
+Ion_Type1_85	0.758602000	14.285714286	12.437139429	0 # molecule nr 84
+Ion_Type1_86	0.758602000	14.285714286	11.428571429	0 # molecule nr 85
+Ion_Type1_87	0.758602000	14.285714286	15.294282286	0 # molecule nr 86
+Ion_Type1_88	0.758602000	14.285714286	14.285714286	0 # molecule nr 87
+Ion_Type1_89	0.758602000	14.285714286	18.151425143	0 # molecule nr 88
+Ion_Type1_90	0.758602000	14.285714286	17.142857143	0 # molecule nr 89
+Ion_Type1_91	0.758602000	17.142857143	1.008568000	0 # molecule nr 90
+Ion_Type1_92	0.758602000	17.142857143	0.000000000	0 # molecule nr 91
+Ion_Type1_93	0.758602000	17.142857143	3.865710857	0 # molecule nr 92
+Ion_Type1_94	0.758602000	17.142857143	2.857142857	0 # molecule nr 93
+Ion_Type1_95	0.758602000	17.142857143	6.722853714	0 # molecule nr 94
+Ion_Type1_96	0.758602000	17.142857143	5.714285714	0 # molecule nr 95
+Ion_Type1_97	0.758602000	17.142857143	9.579996571	0 # molecule nr 96
+Ion_Type1_98	0.758602000	17.142857143	8.571428571	0 # molecule nr 97
+Ion_Type1_99	0.758602000	17.142857143	12.437139429	0 # molecule nr 98
+Ion_Type1_100	0.758602000	17.142857143	11.428571429	0 # molecule nr 99
+Ion_Type1_101	0.758602000	17.142857143	15.294282286	0 # molecule nr 100
+Ion_Type1_102	0.758602000	17.142857143	14.285714286	0 # molecule nr 101
+Ion_Type1_103	0.758602000	17.142857143	18.151425143	0 # molecule nr 102
+Ion_Type1_104	0.758602000	17.142857143	17.142857143	0 # molecule nr 103
+Ion_Type1_105	3.615744857	0.000000000	3.865710857	0 # molecule nr 104
+Ion_Type1_106	3.615744857	0.000000000	2.857142857	0 # molecule nr 105
+Ion_Type1_107	3.615744857	0.000000000	6.722853714	0 # molecule nr 106
+Ion_Type1_108	3.615744857	0.000000000	5.714285714	0 # molecule nr 107
+Ion_Type1_109	3.615744857	0.000000000	9.579996571	0 # molecule nr 108
+Ion_Type1_110	3.615744857	0.000000000	8.571428571	0 # molecule nr 109
+Ion_Type1_111	3.615744857	0.000000000	12.437139429	0 # molecule nr 110
+Ion_Type1_112	3.615744857	0.000000000	11.428571429	0 # molecule nr 111
+Ion_Type1_113	3.615744857	0.000000000	15.294282286	0 # molecule nr 112
+Ion_Type1_114	3.615744857	0.000000000	14.285714286	0 # molecule nr 113
+Ion_Type1_115	3.615744857	0.000000000	18.151425143	0 # molecule nr 114
+Ion_Type1_116	3.615744857	0.000000000	17.142857143	0 # molecule nr 115
+Ion_Type1_117	3.615744857	2.857142857	1.008568000	0 # molecule nr 116
+Ion_Type1_118	3.615744857	2.857142857	0.000000000	0 # molecule nr 117
+Ion_Type1_119	3.615744857	2.857142857	3.865710857	0 # molecule nr 118
+Ion_Type1_120	3.615744857	2.857142857	2.857142857	0 # molecule nr 119
+Ion_Type1_121	3.615744857	2.857142857	6.722853714	0 # molecule nr 120
+Ion_Type1_122	3.615744857	2.857142857	5.714285714	0 # molecule nr 121
+Ion_Type1_123	3.615744857	2.857142857	9.579996571	0 # molecule nr 122
+Ion_Type1_124	3.615744857	2.857142857	8.571428571	0 # molecule nr 123
+Ion_Type1_125	3.615744857	2.857142857	12.437139429	0 # molecule nr 124
+Ion_Type1_126	3.615744857	2.857142857	11.428571429	0 # molecule nr 125
+Ion_Type1_127	3.615744857	2.857142857	15.294282286	0 # molecule nr 126
+Ion_Type1_128	3.615744857	2.857142857	14.285714286	0 # molecule nr 127
+Ion_Type1_129	3.615744857	2.857142857	18.151425143	0 # molecule nr 128
+Ion_Type1_130	3.615744857	2.857142857	17.142857143	0 # molecule nr 129
+Ion_Type1_131	3.615744857	5.714285714	1.008568000	0 # molecule nr 130
+Ion_Type1_132	3.615744857	5.714285714	0.000000000	0 # molecule nr 131
+Ion_Type1_133	3.615744857	5.714285714	3.865710857	0 # molecule nr 132
+Ion_Type1_134	3.615744857	5.714285714	2.857142857	0 # molecule nr 133
+Ion_Type1_135	3.615744857	5.714285714	6.722853714	0 # molecule nr 134
+Ion_Type1_136	3.615744857	5.714285714	5.714285714	0 # molecule nr 135
+Ion_Type1_137	3.615744857	5.714285714	9.579996571	0 # molecule nr 136
+Ion_Type1_138	3.615744857	5.714285714	8.571428571	0 # molecule nr 137
+Ion_Type1_139	3.615744857	5.714285714	12.437139429	0 # molecule nr 138
+Ion_Type1_140	3.615744857	5.714285714	11.428571429	0 # molecule nr 139
+Ion_Type1_141	3.615744857	5.714285714	15.294282286	0 # molecule nr 140
+Ion_Type1_142	3.615744857	5.714285714	14.285714286	0 # molecule nr 141
+Ion_Type1_143	3.615744857	5.714285714	18.151425143	0 # molecule nr 142
+Ion_Type1_144	3.615744857	5.714285714	17.142857143	0 # molecule nr 143
+Ion_Type1_145	3.615744857	8.571428571	1.008568000	0 # molecule nr 144
+Ion_Type1_146	3.615744857	8.571428571	0.000000000	0 # molecule nr 145
+Ion_Type1_147	3.615744857	8.571428571	3.865710857	0 # molecule nr 146
+Ion_Type1_148	3.615744857	8.571428571	2.857142857	0 # molecule nr 147
+Ion_Type1_149	3.615744857	8.571428571	6.722853714	0 # molecule nr 148
+Ion_Type1_150	3.615744857	8.571428571	5.714285714	0 # molecule nr 149
+Ion_Type1_151	3.615744857	8.571428571	9.579996571	0 # molecule nr 150
+Ion_Type1_152	3.615744857	8.571428571	8.571428571	0 # molecule nr 151
+Ion_Type1_153	3.615744857	8.571428571	12.437139429	0 # molecule nr 152
+Ion_Type1_154	3.615744857	8.571428571	11.428571429	0 # molecule nr 153
+Ion_Type1_155	3.615744857	8.571428571	15.294282286	0 # molecule nr 154
+Ion_Type1_156	3.615744857	8.571428571	14.285714286	0 # molecule nr 155
+Ion_Type1_157	3.615744857	8.571428571	18.151425143	0 # molecule nr 156
+Ion_Type1_158	3.615744857	8.571428571	17.142857143	0 # molecule nr 157
+Ion_Type1_159	3.615744857	11.428571429	1.008568000	0 # molecule nr 158
+Ion_Type1_160	3.615744857	11.428571429	0.000000000	0 # molecule nr 159
+Ion_Type1_161	3.615744857	11.428571429	3.865710857	0 # molecule nr 160
+Ion_Type1_162	3.615744857	11.428571429	2.857142857	0 # molecule nr 161
+Ion_Type1_163	3.615744857	11.428571429	6.722853714	0 # molecule nr 162
+Ion_Type1_164	3.615744857	11.428571429	5.714285714	0 # molecule nr 163
+Ion_Type1_165	3.615744857	11.428571429	9.579996571	0 # molecule nr 164
+Ion_Type1_166	3.615744857	11.428571429	8.571428571	0 # molecule nr 165
+Ion_Type1_167	3.615744857	11.428571429	12.437139429	0 # molecule nr 166
+Ion_Type1_168	3.615744857	11.428571429	11.428571429	0 # molecule nr 167
+Ion_Type1_169	3.615744857	11.428571429	15.294282286	0 # molecule nr 168
+Ion_Type1_170	3.615744857	11.428571429	14.285714286	0 # molecule nr 169
+Ion_Type1_171	3.615744857	11.428571429	18.151425143	0 # molecule nr 170
+Ion_Type1_172	3.615744857	11.428571429	17.142857143	0 # molecule nr 171
+Ion_Type1_173	3.615744857	14.285714286	1.008568000	0 # molecule nr 172
+Ion_Type1_174	3.615744857	14.285714286	0.000000000	0 # molecule nr 173
+Ion_Type1_175	3.615744857	14.285714286	3.865710857	0 # molecule nr 174
+Ion_Type1_176	3.615744857	14.285714286	2.857142857	0 # molecule nr 175
+Ion_Type1_177	3.615744857	14.285714286	6.722853714	0 # molecule nr 176
+Ion_Type1_178	3.615744857	14.285714286	5.714285714	0 # molecule nr 177
+Ion_Type1_179	3.615744857	14.285714286	9.579996571	0 # molecule nr 178
+Ion_Type1_180	3.615744857	14.285714286	8.571428571	0 # molecule nr 179
+Ion_Type1_181	3.615744857	14.285714286	12.437139429	0 # molecule nr 180
+Ion_Type1_182	3.615744857	14.285714286	11.428571429	0 # molecule nr 181
+Ion_Type1_183	3.615744857	14.285714286	15.294282286	0 # molecule nr 182
+Ion_Type1_184	3.615744857	14.285714286	14.285714286	0 # molecule nr 183
+Ion_Type1_185	3.615744857	14.285714286	18.151425143	0 # molecule nr 184
+Ion_Type1_186	3.615744857	14.285714286	17.142857143	0 # molecule nr 185
+Ion_Type1_187	3.615744857	17.142857143	1.008568000	0 # molecule nr 186
+Ion_Type1_188	3.615744857	17.142857143	0.000000000	0 # molecule nr 187
+Ion_Type1_189	3.615744857	17.142857143	3.865710857	0 # molecule nr 188
+Ion_Type1_190	3.615744857	17.142857143	2.857142857	0 # molecule nr 189
+Ion_Type1_191	3.615744857	17.142857143	6.722853714	0 # molecule nr 190
+Ion_Type1_192	3.615744857	17.142857143	5.714285714	0 # molecule nr 191
+Ion_Type1_193	3.615744857	17.142857143	9.579996571	0 # molecule nr 192
+Ion_Type1_194	3.615744857	17.142857143	8.571428571	0 # molecule nr 193
+Ion_Type1_195	3.615744857	17.142857143	12.437139429	0 # molecule nr 194
+Ion_Type1_196	3.615744857	17.142857143	11.428571429	0 # molecule nr 195
+Ion_Type1_197	3.615744857	17.142857143	15.294282286	0 # molecule nr 196
+Ion_Type1_198	3.615744857	17.142857143	14.285714286	0 # molecule nr 197
+Ion_Type1_199	3.615744857	17.142857143	18.151425143	0 # molecule nr 198
+Ion_Type1_200	3.615744857	17.142857143	17.142857143	0 # molecule nr 199
+Ion_Type1_201	6.472887714	0.000000000	1.008568000	0 # molecule nr 200
+Ion_Type1_202	6.472887714	0.000000000	0.000000000	0 # molecule nr 201
+Ion_Type1_203	6.472887714	0.000000000	3.865710857	0 # molecule nr 202
+Ion_Type1_204	6.472887714	0.000000000	2.857142857	0 # molecule nr 203
+Ion_Type1_205	6.472887714	0.000000000	6.722853714	0 # molecule nr 204
+Ion_Type1_206	6.472887714	0.000000000	5.714285714	0 # molecule nr 205
+Ion_Type1_207	6.472887714	0.000000000	9.579996571	0 # molecule nr 206
+Ion_Type1_208	6.472887714	0.000000000	8.571428571	0 # molecule nr 207
+Ion_Type1_209	6.472887714	0.000000000	12.437139429	0 # molecule nr 208
+Ion_Type1_210	6.472887714	0.000000000	11.428571429	0 # molecule nr 209
+Ion_Type1_211	6.472887714	0.000000000	15.294282286	0 # molecule nr 210
+Ion_Type1_212	6.472887714	0.000000000	14.285714286	0 # molecule nr 211
+Ion_Type1_213	6.472887714	0.000000000	18.151425143	0 # molecule nr 212
+Ion_Type1_214	6.472887714	0.000000000	17.142857143	0 # molecule nr 213
+Ion_Type1_215	6.472887714	2.857142857	1.008568000	0 # molecule nr 214
+Ion_Type1_216	6.472887714	2.857142857	0.000000000	0 # molecule nr 215
+Ion_Type1_217	6.472887714	2.857142857	9.579996571	0 # molecule nr 216
+Ion_Type1_218	6.472887714	2.857142857	8.571428571	0 # molecule nr 217
+Ion_Type1_219	6.472887714	2.857142857	12.437139429	0 # molecule nr 218
+Ion_Type1_220	6.472887714	2.857142857	11.428571429	0 # molecule nr 219
+Ion_Type1_221	6.472887714	2.857142857	15.294282286	0 # molecule nr 220
+Ion_Type1_222	6.472887714	2.857142857	14.285714286	0 # molecule nr 221
+Ion_Type1_223	6.472887714	2.857142857	18.151425143	0 # molecule nr 222
+Ion_Type1_224	6.472887714	2.857142857	17.142857143	0 # molecule nr 223
+Ion_Type1_225	6.472887714	5.714285714	1.008568000	0 # molecule nr 224
+Ion_Type1_226	6.472887714	5.714285714	0.000000000	0 # molecule nr 225
+Ion_Type1_227	6.472887714	5.714285714	6.722853714	0 # molecule nr 226
+Ion_Type1_228	6.472887714	5.714285714	5.714285714	0 # molecule nr 227
+Ion_Type1_229	6.472887714	5.714285714	9.579996571	0 # molecule nr 228
+Ion_Type1_230	6.472887714	5.714285714	8.571428571	0 # molecule nr 229
+Ion_Type1_231	6.472887714	5.714285714	12.437139429	0 # molecule nr 230
+Ion_Type1_232	6.472887714	5.714285714	11.428571429	0 # molecule nr 231
+Ion_Type1_233	6.472887714	5.714285714	15.294282286	0 # molecule nr 232
+Ion_Type1_234	6.472887714	5.714285714	14.285714286	0 # molecule nr 233
+Ion_Type1_235	6.472887714	5.714285714	18.151425143	0 # molecule nr 234
+Ion_Type1_236	6.472887714	5.714285714	17.142857143	0 # molecule nr 235
+Ion_Type1_237	6.472887714	8.571428571	1.008568000	0 # molecule nr 236
+Ion_Type1_238	6.472887714	8.571428571	0.000000000	0 # molecule nr 237
+Ion_Type1_239	6.472887714	8.571428571	3.865710857	0 # molecule nr 238
+Ion_Type1_240	6.472887714	8.571428571	2.857142857	0 # molecule nr 239
+Ion_Type1_241	6.472887714	8.571428571	6.722853714	0 # molecule nr 240
+Ion_Type1_242	6.472887714	8.571428571	5.714285714	0 # molecule nr 241
+Ion_Type1_243	6.472887714	8.571428571	9.579996571	0 # molecule nr 242
+Ion_Type1_244	6.472887714	8.571428571	8.571428571	0 # molecule nr 243
+Ion_Type1_245	6.472887714	8.571428571	12.437139429	0 # molecule nr 244
+Ion_Type1_246	6.472887714	8.571428571	11.428571429	0 # molecule nr 245
+Ion_Type1_247	6.472887714	8.571428571	15.294282286	0 # molecule nr 246
+Ion_Type1_248	6.472887714	8.571428571	14.285714286	0 # molecule nr 247
+Ion_Type1_249	6.472887714	8.571428571	18.151425143	0 # molecule nr 248
+Ion_Type1_250	6.472887714	8.571428571	17.142857143	0 # molecule nr 249
+Ion_Type1_251	6.472887714	11.428571429	1.008568000	0 # molecule nr 250
+Ion_Type1_252	6.472887714	11.428571429	0.000000000	0 # molecule nr 251
+Ion_Type1_253	6.472887714	11.428571429	3.865710857	0 # molecule nr 252
+Ion_Type1_254	6.472887714	11.428571429	2.857142857	0 # molecule nr 253
+Ion_Type1_255	6.472887714	11.428571429	6.722853714	0 # molecule nr 254
+Ion_Type1_256	6.472887714	11.428571429	5.714285714	0 # molecule nr 255
+Ion_Type1_257	6.472887714	11.428571429	9.579996571	0 # molecule nr 256
+Ion_Type1_258	6.472887714	11.428571429	8.571428571	0 # molecule nr 257
+Ion_Type1_259	6.472887714	11.428571429	12.437139429	0 # molecule nr 258
+Ion_Type1_260	6.472887714	11.428571429	11.428571429	0 # molecule nr 259
+Ion_Type1_261	6.472887714	11.428571429	15.294282286	0 # molecule nr 260
+Ion_Type1_262	6.472887714	11.428571429	14.285714286	0 # molecule nr 261
+Ion_Type1_263	6.472887714	11.428571429	18.151425143	0 # molecule nr 262
+Ion_Type1_264	6.472887714	11.428571429	17.142857143	0 # molecule nr 263
+Ion_Type1_265	6.472887714	14.285714286	1.008568000	0 # molecule nr 264
+Ion_Type1_266	6.472887714	14.285714286	0.000000000	0 # molecule nr 265
+Ion_Type1_267	6.472887714	14.285714286	3.865710857	0 # molecule nr 266
+Ion_Type1_268	6.472887714	14.285714286	2.857142857	0 # molecule nr 267
+Ion_Type1_269	6.472887714	14.285714286	6.722853714	0 # molecule nr 268
+Ion_Type1_270	6.472887714	14.285714286	5.714285714	0 # molecule nr 269
+Ion_Type1_271	6.472887714	14.285714286	9.579996571	0 # molecule nr 270
+Ion_Type1_272	6.472887714	14.285714286	8.571428571	0 # molecule nr 271
+Ion_Type1_273	6.472887714	14.285714286	12.437139429	0 # molecule nr 272
+Ion_Type1_274	6.472887714	14.285714286	11.428571429	0 # molecule nr 273
+Ion_Type1_275	6.472887714	14.285714286	15.294282286	0 # molecule nr 274
+Ion_Type1_276	6.472887714	14.285714286	14.285714286	0 # molecule nr 275
+Ion_Type1_277	6.472887714	14.285714286	18.151425143	0 # molecule nr 276
+Ion_Type1_278	6.472887714	14.285714286	17.142857143	0 # molecule nr 277
+Ion_Type1_279	6.472887714	17.142857143	1.008568000	0 # molecule nr 278
+Ion_Type1_280	6.472887714	17.142857143	0.000000000	0 # molecule nr 279
+Ion_Type1_281	6.472887714	17.142857143	3.865710857	0 # molecule nr 280
+Ion_Type1_282	6.472887714	17.142857143	2.857142857	0 # molecule nr 281
+Ion_Type1_283	6.472887714	17.142857143	6.722853714	0 # molecule nr 282
+Ion_Type1_284	6.472887714	17.142857143	5.714285714	0 # molecule nr 283
+Ion_Type1_285	6.472887714	17.142857143	9.579996571	0 # molecule nr 284
+Ion_Type1_286	6.472887714	17.142857143	8.571428571	0 # molecule nr 285
+Ion_Type1_287	6.472887714	17.142857143	12.437139429	0 # molecule nr 286
+Ion_Type1_288	6.472887714	17.142857143	11.428571429	0 # molecule nr 287
+Ion_Type1_289	6.472887714	17.142857143	15.294282286	0 # molecule nr 288
+Ion_Type1_290	6.472887714	17.142857143	14.285714286	0 # molecule nr 289
+Ion_Type1_291	6.472887714	17.142857143	18.151425143	0 # molecule nr 290
+Ion_Type1_292	6.472887714	17.142857143	17.142857143	0 # molecule nr 291
+Ion_Type1_293	9.330030571	0.000000000	1.008568000	0 # molecule nr 292
+Ion_Type1_294	9.330030571	0.000000000	0.000000000	0 # molecule nr 293
+Ion_Type1_295	9.330030571	0.000000000	3.865710857	0 # molecule nr 294
+Ion_Type1_296	9.330030571	0.000000000	2.857142857	0 # molecule nr 295
+Ion_Type1_297	9.330030571	0.000000000	6.722853714	0 # molecule nr 296
+Ion_Type1_298	9.330030571	0.000000000	5.714285714	0 # molecule nr 297
+Ion_Type1_299	9.330030571	0.000000000	9.579996571	0 # molecule nr 298
+Ion_Type1_300	9.330030571	0.000000000	8.571428571	0 # molecule nr 299
+Ion_Type1_301	9.330030571	0.000000000	12.437139429	0 # molecule nr 300
+Ion_Type1_302	9.330030571	0.000000000	11.428571429	0 # molecule nr 301
+Ion_Type1_303	9.330030571	0.000000000	15.294282286	0 # molecule nr 302
+Ion_Type1_304	9.330030571	0.000000000	14.285714286	0 # molecule nr 303
+Ion_Type1_305	9.330030571	0.000000000	18.151425143	0 # molecule nr 304
+Ion_Type1_306	9.330030571	0.000000000	17.142857143	0 # molecule nr 305
+Ion_Type1_307	9.330030571	2.857142857	1.008568000	0 # molecule nr 306
+Ion_Type1_308	9.330030571	2.857142857	0.000000000	0 # molecule nr 307
+Ion_Type1_309	9.330030571	2.857142857	9.579996571	0 # molecule nr 308
+Ion_Type1_310	9.330030571	2.857142857	8.571428571	0 # molecule nr 309
+Ion_Type1_311	9.330030571	2.857142857	12.437139429	0 # molecule nr 310
+Ion_Type1_312	9.330030571	2.857142857	11.428571429	0 # molecule nr 311
+Ion_Type1_313	9.330030571	2.857142857	15.294282286	0 # molecule nr 312
+Ion_Type1_314	9.330030571	2.857142857	14.285714286	0 # molecule nr 313
+Ion_Type1_315	9.330030571	2.857142857	18.151425143	0 # molecule nr 314
+Ion_Type1_316	9.330030571	2.857142857	17.142857143	0 # molecule nr 315
+Ion_Type1_317	9.330030571	5.714285714	1.008568000	0 # molecule nr 316
+Ion_Type1_318	9.330030571	5.714285714	0.000000000	0 # molecule nr 317
+Ion_Type1_319	9.330030571	5.714285714	9.579996571	0 # molecule nr 318
+Ion_Type1_320	9.330030571	5.714285714	8.571428571	0 # molecule nr 319
+Ion_Type1_321	9.330030571	5.714285714	12.437139429	0 # molecule nr 320
+Ion_Type1_322	9.330030571	5.714285714	11.428571429	0 # molecule nr 321
+Ion_Type1_323	9.330030571	5.714285714	15.294282286	0 # molecule nr 322
+Ion_Type1_324	9.330030571	5.714285714	14.285714286	0 # molecule nr 323
+Ion_Type1_325	9.330030571	5.714285714	18.151425143	0 # molecule nr 324
+Ion_Type1_326	9.330030571	5.714285714	17.142857143	0 # molecule nr 325
+Ion_Type1_327	9.330030571	8.571428571	1.008568000	0 # molecule nr 326
+Ion_Type1_328	9.330030571	8.571428571	0.000000000	0 # molecule nr 327
+Ion_Type1_329	9.330030571	8.571428571	3.865710857	0 # molecule nr 328
+Ion_Type1_330	9.330030571	8.571428571	2.857142857	0 # molecule nr 329
+Ion_Type1_331	9.330030571	8.571428571	6.722853714	0 # molecule nr 330
+Ion_Type1_332	9.330030571	8.571428571	5.714285714	0 # molecule nr 331
+Ion_Type1_333	9.330030571	8.571428571	9.579996571	0 # molecule nr 332
+Ion_Type1_334	9.330030571	8.571428571	8.571428571	0 # molecule nr 333
+Ion_Type1_335	9.330030571	8.571428571	12.437139429	0 # molecule nr 334
+Ion_Type1_336	9.330030571	8.571428571	11.428571429	0 # molecule nr 335
+Ion_Type1_337	9.330030571	8.571428571	15.294282286	0 # molecule nr 336
+Ion_Type1_338	9.330030571	8.571428571	14.285714286	0 # molecule nr 337
+Ion_Type1_339	9.330030571	8.571428571	18.151425143	0 # molecule nr 338
+Ion_Type1_340	9.330030571	8.571428571	17.142857143	0 # molecule nr 339
+Ion_Type1_341	9.330030571	11.428571429	1.008568000	0 # molecule nr 340
+Ion_Type1_342	9.330030571	11.428571429	0.000000000	0 # molecule nr 341
+Ion_Type1_343	9.330030571	11.428571429	3.865710857	0 # molecule nr 342
+Ion_Type1_344	9.330030571	11.428571429	2.857142857	0 # molecule nr 343
+Ion_Type1_345	9.330030571	11.428571429	6.722853714	0 # molecule nr 344
+Ion_Type1_346	9.330030571	11.428571429	5.714285714	0 # molecule nr 345
+Ion_Type1_347	9.330030571	11.428571429	9.579996571	0 # molecule nr 346
+Ion_Type1_348	9.330030571	11.428571429	8.571428571	0 # molecule nr 347
+Ion_Type1_349	9.330030571	11.428571429	12.437139429	0 # molecule nr 348
+Ion_Type1_350	9.330030571	11.428571429	11.428571429	0 # molecule nr 349
+Ion_Type1_351	9.330030571	11.428571429	15.294282286	0 # molecule nr 350
+Ion_Type1_352	9.330030571	11.428571429	14.285714286	0 # molecule nr 351
+Ion_Type1_353	9.330030571	11.428571429	18.151425143	0 # molecule nr 352
+Ion_Type1_354	9.330030571	11.428571429	17.142857143	0 # molecule nr 353
+Ion_Type1_355	9.330030571	14.285714286	1.008568000	0 # molecule nr 354
+Ion_Type1_356	9.330030571	14.285714286	0.000000000	0 # molecule nr 355
+Ion_Type1_357	9.330030571	14.285714286	3.865710857	0 # molecule nr 356
+Ion_Type1_358	9.330030571	14.285714286	2.857142857	0 # molecule nr 357
+Ion_Type1_359	9.330030571	14.285714286	6.722853714	0 # molecule nr 358
+Ion_Type1_360	9.330030571	14.285714286	5.714285714	0 # molecule nr 359
+Ion_Type1_361	9.330030571	14.285714286	9.579996571	0 # molecule nr 360
+Ion_Type1_362	9.330030571	14.285714286	8.571428571	0 # molecule nr 361
+Ion_Type1_363	9.330030571	14.285714286	12.437139429	0 # molecule nr 362
+Ion_Type1_364	9.330030571	14.285714286	11.428571429	0 # molecule nr 363
+Ion_Type1_365	9.330030571	14.285714286	15.294282286	0 # molecule nr 364
+Ion_Type1_366	9.330030571	14.285714286	14.285714286	0 # molecule nr 365
+Ion_Type1_367	9.330030571	14.285714286	18.151425143	0 # molecule nr 366
+Ion_Type1_368	9.330030571	14.285714286	17.142857143	0 # molecule nr 367
+Ion_Type1_369	9.330030571	17.142857143	1.008568000	0 # molecule nr 368
+Ion_Type1_370	9.330030571	17.142857143	0.000000000	0 # molecule nr 369
+Ion_Type1_371	9.330030571	17.142857143	3.865710857	0 # molecule nr 370
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+Ion_Type1_373	9.330030571	17.142857143	6.722853714	0 # molecule nr 372
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+Ion_Type1_375	9.330030571	17.142857143	9.579996571	0 # molecule nr 374
+Ion_Type1_376	9.330030571	17.142857143	8.571428571	0 # molecule nr 375
+Ion_Type1_377	9.330030571	17.142857143	12.437139429	0 # molecule nr 376
+Ion_Type1_378	9.330030571	17.142857143	11.428571429	0 # molecule nr 377
+Ion_Type1_379	9.330030571	17.142857143	15.294282286	0 # molecule nr 378
+Ion_Type1_380	9.330030571	17.142857143	14.285714286	0 # molecule nr 379
+Ion_Type1_381	9.330030571	17.142857143	18.151425143	0 # molecule nr 380
+Ion_Type1_382	9.330030571	17.142857143	17.142857143	0 # molecule nr 381
+Ion_Type1_383	12.187173429	0.000000000	1.008568000	0 # molecule nr 382
+Ion_Type1_384	12.187173429	0.000000000	0.000000000	0 # molecule nr 383
+Ion_Type1_385	12.187173429	0.000000000	3.865710857	0 # molecule nr 384
+Ion_Type1_386	12.187173429	0.000000000	2.857142857	0 # molecule nr 385
+Ion_Type1_387	12.187173429	0.000000000	6.722853714	0 # molecule nr 386
+Ion_Type1_388	12.187173429	0.000000000	5.714285714	0 # molecule nr 387
+Ion_Type1_389	12.187173429	0.000000000	9.579996571	0 # molecule nr 388
+Ion_Type1_390	12.187173429	0.000000000	8.571428571	0 # molecule nr 389
+Ion_Type1_391	12.187173429	0.000000000	12.437139429	0 # molecule nr 390
+Ion_Type1_392	12.187173429	0.000000000	11.428571429	0 # molecule nr 391
+Ion_Type1_393	12.187173429	0.000000000	15.294282286	0 # molecule nr 392
+Ion_Type1_394	12.187173429	0.000000000	14.285714286	0 # molecule nr 393
+Ion_Type1_395	12.187173429	0.000000000	18.151425143	0 # molecule nr 394
+Ion_Type1_396	12.187173429	0.000000000	17.142857143	0 # molecule nr 395
+Ion_Type1_397	12.187173429	2.857142857	1.008568000	0 # molecule nr 396
+Ion_Type1_398	12.187173429	2.857142857	0.000000000	0 # molecule nr 397
+Ion_Type1_399	12.187173429	2.857142857	6.722853714	0 # molecule nr 398
+Ion_Type1_400	12.187173429	2.857142857	5.714285714	0 # molecule nr 399
+Ion_Type1_401	12.187173429	2.857142857	9.579996571	0 # molecule nr 400
+Ion_Type1_402	12.187173429	2.857142857	8.571428571	0 # molecule nr 401
+Ion_Type1_403	12.187173429	2.857142857	12.437139429	0 # molecule nr 402
+Ion_Type1_404	12.187173429	2.857142857	11.428571429	0 # molecule nr 403
+Ion_Type1_405	12.187173429	2.857142857	15.294282286	0 # molecule nr 404
+Ion_Type1_406	12.187173429	2.857142857	14.285714286	0 # molecule nr 405
+Ion_Type1_407	12.187173429	2.857142857	18.151425143	0 # molecule nr 406
+Ion_Type1_408	12.187173429	2.857142857	17.142857143	0 # molecule nr 407
+Ion_Type1_409	12.187173429	5.714285714	1.008568000	0 # molecule nr 408
+Ion_Type1_410	12.187173429	5.714285714	0.000000000	0 # molecule nr 409
+Ion_Type1_411	12.187173429	5.714285714	6.722853714	0 # molecule nr 410
+Ion_Type1_412	12.187173429	5.714285714	5.714285714	0 # molecule nr 411
+Ion_Type1_413	12.187173429	5.714285714	9.579996571	0 # molecule nr 412
+Ion_Type1_414	12.187173429	5.714285714	8.571428571	0 # molecule nr 413
+Ion_Type1_415	12.187173429	5.714285714	12.437139429	0 # molecule nr 414
+Ion_Type1_416	12.187173429	5.714285714	11.428571429	0 # molecule nr 415
+Ion_Type1_417	12.187173429	5.714285714	15.294282286	0 # molecule nr 416
+Ion_Type1_418	12.187173429	5.714285714	14.285714286	0 # molecule nr 417
+Ion_Type1_419	12.187173429	5.714285714	18.151425143	0 # molecule nr 418
+Ion_Type1_420	12.187173429	5.714285714	17.142857143	0 # molecule nr 419
+Ion_Type1_421	12.187173429	8.571428571	1.008568000	0 # molecule nr 420
+Ion_Type1_422	12.187173429	8.571428571	0.000000000	0 # molecule nr 421
+Ion_Type1_423	12.187173429	8.571428571	3.865710857	0 # molecule nr 422
+Ion_Type1_424	12.187173429	8.571428571	2.857142857	0 # molecule nr 423
+Ion_Type1_425	12.187173429	8.571428571	6.722853714	0 # molecule nr 424
+Ion_Type1_426	12.187173429	8.571428571	5.714285714	0 # molecule nr 425
+Ion_Type1_427	12.187173429	8.571428571	9.579996571	0 # molecule nr 426
+Ion_Type1_428	12.187173429	8.571428571	8.571428571	0 # molecule nr 427
+Ion_Type1_429	12.187173429	8.571428571	12.437139429	0 # molecule nr 428
+Ion_Type1_430	12.187173429	8.571428571	11.428571429	0 # molecule nr 429
+Ion_Type1_431	12.187173429	8.571428571	15.294282286	0 # molecule nr 430
+Ion_Type1_432	12.187173429	8.571428571	14.285714286	0 # molecule nr 431
+Ion_Type1_433	12.187173429	8.571428571	18.151425143	0 # molecule nr 432
+Ion_Type1_434	12.187173429	8.571428571	17.142857143	0 # molecule nr 433
+Ion_Type1_435	12.187173429	11.428571429	1.008568000	0 # molecule nr 434
+Ion_Type1_436	12.187173429	11.428571429	0.000000000	0 # molecule nr 435
+Ion_Type1_437	12.187173429	11.428571429	3.865710857	0 # molecule nr 436
+Ion_Type1_438	12.187173429	11.428571429	2.857142857	0 # molecule nr 437
+Ion_Type1_439	12.187173429	11.428571429	6.722853714	0 # molecule nr 438
+Ion_Type1_440	12.187173429	11.428571429	5.714285714	0 # molecule nr 439
+Ion_Type1_441	12.187173429	11.428571429	9.579996571	0 # molecule nr 440
+Ion_Type1_442	12.187173429	11.428571429	8.571428571	0 # molecule nr 441
+Ion_Type1_443	12.187173429	11.428571429	12.437139429	0 # molecule nr 442
+Ion_Type1_444	12.187173429	11.428571429	11.428571429	0 # molecule nr 443
+Ion_Type1_445	12.187173429	11.428571429	15.294282286	0 # molecule nr 444
+Ion_Type1_446	12.187173429	11.428571429	14.285714286	0 # molecule nr 445
+Ion_Type1_447	12.187173429	11.428571429	18.151425143	0 # molecule nr 446
+Ion_Type1_448	12.187173429	11.428571429	17.142857143	0 # molecule nr 447
+Ion_Type1_449	12.187173429	14.285714286	1.008568000	0 # molecule nr 448
+Ion_Type1_450	12.187173429	14.285714286	0.000000000	0 # molecule nr 449
+Ion_Type1_451	12.187173429	14.285714286	3.865710857	0 # molecule nr 450
+Ion_Type1_452	12.187173429	14.285714286	2.857142857	0 # molecule nr 451
+Ion_Type1_453	12.187173429	14.285714286	6.722853714	0 # molecule nr 452
+Ion_Type1_454	12.187173429	14.285714286	5.714285714	0 # molecule nr 453
+Ion_Type1_455	12.187173429	14.285714286	9.579996571	0 # molecule nr 454
+Ion_Type1_456	12.187173429	14.285714286	8.571428571	0 # molecule nr 455
+Ion_Type1_457	12.187173429	14.285714286	12.437139429	0 # molecule nr 456
+Ion_Type1_458	12.187173429	14.285714286	11.428571429	0 # molecule nr 457
+Ion_Type1_459	12.187173429	14.285714286	15.294282286	0 # molecule nr 458
+Ion_Type1_460	12.187173429	14.285714286	14.285714286	0 # molecule nr 459
+Ion_Type1_461	12.187173429	14.285714286	18.151425143	0 # molecule nr 460
+Ion_Type1_462	12.187173429	14.285714286	17.142857143	0 # molecule nr 461
+Ion_Type1_463	12.187173429	17.142857143	1.008568000	0 # molecule nr 462
+Ion_Type1_464	12.187173429	17.142857143	0.000000000	0 # molecule nr 463
+Ion_Type1_465	12.187173429	17.142857143	3.865710857	0 # molecule nr 464
+Ion_Type1_466	12.187173429	17.142857143	2.857142857	0 # molecule nr 465
+Ion_Type1_467	12.187173429	17.142857143	6.722853714	0 # molecule nr 466
+Ion_Type1_468	12.187173429	17.142857143	5.714285714	0 # molecule nr 467
+Ion_Type1_469	12.187173429	17.142857143	9.579996571	0 # molecule nr 468
+Ion_Type1_470	12.187173429	17.142857143	8.571428571	0 # molecule nr 469
+Ion_Type1_471	12.187173429	17.142857143	12.437139429	0 # molecule nr 470
+Ion_Type1_472	12.187173429	17.142857143	11.428571429	0 # molecule nr 471
+Ion_Type1_473	12.187173429	17.142857143	15.294282286	0 # molecule nr 472
+Ion_Type1_474	12.187173429	17.142857143	14.285714286	0 # molecule nr 473
+Ion_Type1_475	12.187173429	17.142857143	18.151425143	0 # molecule nr 474
+Ion_Type1_476	12.187173429	17.142857143	17.142857143	0 # molecule nr 475
+Ion_Type1_477	15.044316286	0.000000000	1.008568000	0 # molecule nr 476
+Ion_Type1_478	15.044316286	0.000000000	0.000000000	0 # molecule nr 477
+Ion_Type1_479	15.044316286	0.000000000	3.865710857	0 # molecule nr 478
+Ion_Type1_480	15.044316286	0.000000000	2.857142857	0 # molecule nr 479
+Ion_Type1_481	15.044316286	0.000000000	6.722853714	0 # molecule nr 480
+Ion_Type1_482	15.044316286	0.000000000	5.714285714	0 # molecule nr 481
+Ion_Type1_483	15.044316286	0.000000000	9.579996571	0 # molecule nr 482
+Ion_Type1_484	15.044316286	0.000000000	8.571428571	0 # molecule nr 483
+Ion_Type1_485	15.044316286	0.000000000	12.437139429	0 # molecule nr 484
+Ion_Type1_486	15.044316286	0.000000000	11.428571429	0 # molecule nr 485
+Ion_Type1_487	15.044316286	0.000000000	15.294282286	0 # molecule nr 486
+Ion_Type1_488	15.044316286	0.000000000	14.285714286	0 # molecule nr 487
+Ion_Type1_489	15.044316286	0.000000000	18.151425143	0 # molecule nr 488
+Ion_Type1_490	15.044316286	0.000000000	17.142857143	0 # molecule nr 489
+Ion_Type1_491	15.044316286	2.857142857	1.008568000	0 # molecule nr 490
+Ion_Type1_492	15.044316286	2.857142857	0.000000000	0 # molecule nr 491
+Ion_Type1_493	15.044316286	2.857142857	3.865710857	0 # molecule nr 492
+Ion_Type1_494	15.044316286	2.857142857	2.857142857	0 # molecule nr 493
+Ion_Type1_495	15.044316286	2.857142857	6.722853714	0 # molecule nr 494
+Ion_Type1_496	15.044316286	2.857142857	5.714285714	0 # molecule nr 495
+Ion_Type1_497	15.044316286	2.857142857	9.579996571	0 # molecule nr 496
+Ion_Type1_498	15.044316286	2.857142857	8.571428571	0 # molecule nr 497
+Ion_Type1_499	15.044316286	2.857142857	12.437139429	0 # molecule nr 498
+Ion_Type1_500	15.044316286	2.857142857	11.428571429	0 # molecule nr 499
+Ion_Type1_501	15.044316286	2.857142857	15.294282286	0 # molecule nr 500
+Ion_Type1_502	15.044316286	2.857142857	14.285714286	0 # molecule nr 501
+Ion_Type1_503	15.044316286	2.857142857	18.151425143	0 # molecule nr 502
+Ion_Type1_504	15.044316286	2.857142857	17.142857143	0 # molecule nr 503
+Ion_Type1_505	15.044316286	5.714285714	1.008568000	0 # molecule nr 504
+Ion_Type1_506	15.044316286	5.714285714	0.000000000	0 # molecule nr 505
+Ion_Type1_507	15.044316286	5.714285714	3.865710857	0 # molecule nr 506
+Ion_Type1_508	15.044316286	5.714285714	2.857142857	0 # molecule nr 507
+Ion_Type1_509	15.044316286	5.714285714	6.722853714	0 # molecule nr 508
+Ion_Type1_510	15.044316286	5.714285714	5.714285714	0 # molecule nr 509
+Ion_Type1_511	15.044316286	5.714285714	9.579996571	0 # molecule nr 510
+Ion_Type1_512	15.044316286	5.714285714	8.571428571	0 # molecule nr 511
+Ion_Type1_513	15.044316286	5.714285714	12.437139429	0 # molecule nr 512
+Ion_Type1_514	15.044316286	5.714285714	11.428571429	0 # molecule nr 513
+Ion_Type1_515	15.044316286	5.714285714	15.294282286	0 # molecule nr 514
+Ion_Type1_516	15.044316286	5.714285714	14.285714286	0 # molecule nr 515
+Ion_Type1_517	15.044316286	5.714285714	18.151425143	0 # molecule nr 516
+Ion_Type1_518	15.044316286	5.714285714	17.142857143	0 # molecule nr 517
+Ion_Type1_519	15.044316286	8.571428571	1.008568000	0 # molecule nr 518
+Ion_Type1_520	15.044316286	8.571428571	0.000000000	0 # molecule nr 519
+Ion_Type1_521	15.044316286	8.571428571	3.865710857	0 # molecule nr 520
+Ion_Type1_522	15.044316286	8.571428571	2.857142857	0 # molecule nr 521
+Ion_Type1_523	15.044316286	8.571428571	6.722853714	0 # molecule nr 522
+Ion_Type1_524	15.044316286	8.571428571	5.714285714	0 # molecule nr 523
+Ion_Type1_525	15.044316286	8.571428571	9.579996571	0 # molecule nr 524
+Ion_Type1_526	15.044316286	8.571428571	8.571428571	0 # molecule nr 525
+Ion_Type1_527	15.044316286	8.571428571	12.437139429	0 # molecule nr 526
+Ion_Type1_528	15.044316286	8.571428571	11.428571429	0 # molecule nr 527
+Ion_Type1_529	15.044316286	8.571428571	15.294282286	0 # molecule nr 528
+Ion_Type1_530	15.044316286	8.571428571	14.285714286	0 # molecule nr 529
+Ion_Type1_531	15.044316286	8.571428571	18.151425143	0 # molecule nr 530
+Ion_Type1_532	15.044316286	8.571428571	17.142857143	0 # molecule nr 531
+Ion_Type1_533	15.044316286	11.428571429	1.008568000	0 # molecule nr 532
+Ion_Type1_534	15.044316286	11.428571429	0.000000000	0 # molecule nr 533
+Ion_Type1_535	15.044316286	11.428571429	3.865710857	0 # molecule nr 534
+Ion_Type1_536	15.044316286	11.428571429	2.857142857	0 # molecule nr 535
+Ion_Type1_537	15.044316286	11.428571429	6.722853714	0 # molecule nr 536
+Ion_Type1_538	15.044316286	11.428571429	5.714285714	0 # molecule nr 537
+Ion_Type1_539	15.044316286	11.428571429	9.579996571	0 # molecule nr 538
+Ion_Type1_540	15.044316286	11.428571429	8.571428571	0 # molecule nr 539
+Ion_Type1_541	15.044316286	11.428571429	12.437139429	0 # molecule nr 540
+Ion_Type1_542	15.044316286	11.428571429	11.428571429	0 # molecule nr 541
+Ion_Type1_543	15.044316286	11.428571429	15.294282286	0 # molecule nr 542
+Ion_Type1_544	15.044316286	11.428571429	14.285714286	0 # molecule nr 543
+Ion_Type1_545	15.044316286	11.428571429	18.151425143	0 # molecule nr 544
+Ion_Type1_546	15.044316286	11.428571429	17.142857143	0 # molecule nr 545
+Ion_Type1_547	15.044316286	14.285714286	1.008568000	0 # molecule nr 546
+Ion_Type1_548	15.044316286	14.285714286	0.000000000	0 # molecule nr 547
+Ion_Type1_549	15.044316286	14.285714286	3.865710857	0 # molecule nr 548
+Ion_Type1_550	15.044316286	14.285714286	2.857142857	0 # molecule nr 549
+Ion_Type1_551	15.044316286	14.285714286	6.722853714	0 # molecule nr 550
+Ion_Type1_552	15.044316286	14.285714286	5.714285714	0 # molecule nr 551
+Ion_Type1_553	15.044316286	14.285714286	9.579996571	0 # molecule nr 552
+Ion_Type1_554	15.044316286	14.285714286	8.571428571	0 # molecule nr 553
+Ion_Type1_555	15.044316286	14.285714286	12.437139429	0 # molecule nr 554
+Ion_Type1_556	15.044316286	14.285714286	11.428571429	0 # molecule nr 555
+Ion_Type1_557	15.044316286	14.285714286	15.294282286	0 # molecule nr 556
+Ion_Type1_558	15.044316286	14.285714286	14.285714286	0 # molecule nr 557
+Ion_Type1_559	15.044316286	14.285714286	18.151425143	0 # molecule nr 558
+Ion_Type1_560	15.044316286	14.285714286	17.142857143	0 # molecule nr 559
+Ion_Type1_561	15.044316286	17.142857143	1.008568000	0 # molecule nr 560
+Ion_Type1_562	15.044316286	17.142857143	0.000000000	0 # molecule nr 561
+Ion_Type1_563	15.044316286	17.142857143	3.865710857	0 # molecule nr 562
+Ion_Type1_564	15.044316286	17.142857143	2.857142857	0 # molecule nr 563
+Ion_Type1_565	15.044316286	17.142857143	6.722853714	0 # molecule nr 564
+Ion_Type1_566	15.044316286	17.142857143	5.714285714	0 # molecule nr 565
+Ion_Type1_567	15.044316286	17.142857143	9.579996571	0 # molecule nr 566
+Ion_Type1_568	15.044316286	17.142857143	8.571428571	0 # molecule nr 567
+Ion_Type1_569	15.044316286	17.142857143	12.437139429	0 # molecule nr 568
+Ion_Type1_570	15.044316286	17.142857143	11.428571429	0 # molecule nr 569
+Ion_Type1_571	15.044316286	17.142857143	15.294282286	0 # molecule nr 570
+Ion_Type1_572	15.044316286	17.142857143	14.285714286	0 # molecule nr 571
+Ion_Type1_573	15.044316286	17.142857143	18.151425143	0 # molecule nr 572
+Ion_Type1_574	15.044316286	17.142857143	17.142857143	0 # molecule nr 573
+Ion_Type1_575	17.901459143	0.000000000	1.008568000	0 # molecule nr 574
+Ion_Type1_576	17.901459143	0.000000000	0.000000000	0 # molecule nr 575
+Ion_Type1_577	17.901459143	0.000000000	3.865710857	0 # molecule nr 576
+Ion_Type1_578	17.901459143	0.000000000	2.857142857	0 # molecule nr 577
+Ion_Type1_579	17.901459143	0.000000000	6.722853714	0 # molecule nr 578
+Ion_Type1_580	17.901459143	0.000000000	5.714285714	0 # molecule nr 579
+Ion_Type1_581	17.901459143	0.000000000	9.579996571	0 # molecule nr 580
+Ion_Type1_582	17.901459143	0.000000000	8.571428571	0 # molecule nr 581
+Ion_Type1_583	17.901459143	0.000000000	12.437139429	0 # molecule nr 582
+Ion_Type1_584	17.901459143	0.000000000	11.428571429	0 # molecule nr 583
+Ion_Type1_585	17.901459143	0.000000000	15.294282286	0 # molecule nr 584
+Ion_Type1_586	17.901459143	0.000000000	14.285714286	0 # molecule nr 585
+Ion_Type1_587	17.901459143	0.000000000	18.151425143	0 # molecule nr 586
+Ion_Type1_588	17.901459143	0.000000000	17.142857143	0 # molecule nr 587
+Ion_Type1_589	17.901459143	2.857142857	1.008568000	0 # molecule nr 588
+Ion_Type1_590	17.901459143	2.857142857	0.000000000	0 # molecule nr 589
+Ion_Type1_591	17.901459143	2.857142857	3.865710857	0 # molecule nr 590
+Ion_Type1_592	17.901459143	2.857142857	2.857142857	0 # molecule nr 591
+Ion_Type1_593	17.901459143	2.857142857	6.722853714	0 # molecule nr 592
+Ion_Type1_594	17.901459143	2.857142857	5.714285714	0 # molecule nr 593
+Ion_Type1_595	17.901459143	2.857142857	9.579996571	0 # molecule nr 594
+Ion_Type1_596	17.901459143	2.857142857	8.571428571	0 # molecule nr 595
+Ion_Type1_597	17.901459143	2.857142857	12.437139429	0 # molecule nr 596
+Ion_Type1_598	17.901459143	2.857142857	11.428571429	0 # molecule nr 597
+Ion_Type1_599	17.901459143	2.857142857	15.294282286	0 # molecule nr 598
+Ion_Type1_600	17.901459143	2.857142857	14.285714286	0 # molecule nr 599
+Ion_Type1_601	17.901459143	2.857142857	18.151425143	0 # molecule nr 600
+Ion_Type1_602	17.901459143	2.857142857	17.142857143	0 # molecule nr 601
+Ion_Type1_603	17.901459143	5.714285714	1.008568000	0 # molecule nr 602
+Ion_Type1_604	17.901459143	5.714285714	0.000000000	0 # molecule nr 603
+Ion_Type1_605	17.901459143	5.714285714	3.865710857	0 # molecule nr 604
+Ion_Type1_606	17.901459143	5.714285714	2.857142857	0 # molecule nr 605
+Ion_Type1_607	17.901459143	5.714285714	6.722853714	0 # molecule nr 606
+Ion_Type1_608	17.901459143	5.714285714	5.714285714	0 # molecule nr 607
+Ion_Type1_609	17.901459143	5.714285714	9.579996571	0 # molecule nr 608
+Ion_Type1_610	17.901459143	5.714285714	8.571428571	0 # molecule nr 609
+Ion_Type1_611	17.901459143	5.714285714	12.437139429	0 # molecule nr 610
+Ion_Type1_612	17.901459143	5.714285714	11.428571429	0 # molecule nr 611
+Ion_Type1_613	17.901459143	5.714285714	15.294282286	0 # molecule nr 612
+Ion_Type1_614	17.901459143	5.714285714	14.285714286	0 # molecule nr 613
+Ion_Type1_615	17.901459143	5.714285714	18.151425143	0 # molecule nr 614
+Ion_Type1_616	17.901459143	5.714285714	17.142857143	0 # molecule nr 615
+Ion_Type1_617	17.901459143	8.571428571	1.008568000	0 # molecule nr 616
+Ion_Type1_618	17.901459143	8.571428571	0.000000000	0 # molecule nr 617
+Ion_Type1_619	17.901459143	8.571428571	3.865710857	0 # molecule nr 618
+Ion_Type1_620	17.901459143	8.571428571	2.857142857	0 # molecule nr 619
+Ion_Type1_621	17.901459143	8.571428571	6.722853714	0 # molecule nr 620
+Ion_Type1_622	17.901459143	8.571428571	5.714285714	0 # molecule nr 621
+Ion_Type1_623	17.901459143	8.571428571	9.579996571	0 # molecule nr 622
+Ion_Type1_624	17.901459143	8.571428571	8.571428571	0 # molecule nr 623
+Ion_Type1_625	17.901459143	8.571428571	12.437139429	0 # molecule nr 624
+Ion_Type1_626	17.901459143	8.571428571	11.428571429	0 # molecule nr 625
+Ion_Type1_627	17.901459143	8.571428571	15.294282286	0 # molecule nr 626
+Ion_Type1_628	17.901459143	8.571428571	14.285714286	0 # molecule nr 627
+Ion_Type1_629	17.901459143	8.571428571	18.151425143	0 # molecule nr 628
+Ion_Type1_630	17.901459143	8.571428571	17.142857143	0 # molecule nr 629
+Ion_Type1_631	17.901459143	11.428571429	1.008568000	0 # molecule nr 630
+Ion_Type1_632	17.901459143	11.428571429	0.000000000	0 # molecule nr 631
+Ion_Type1_633	17.901459143	11.428571429	3.865710857	0 # molecule nr 632
+Ion_Type1_634	17.901459143	11.428571429	2.857142857	0 # molecule nr 633
+Ion_Type1_635	17.901459143	11.428571429	6.722853714	0 # molecule nr 634
+Ion_Type1_636	17.901459143	11.428571429	5.714285714	0 # molecule nr 635
+Ion_Type1_637	17.901459143	11.428571429	9.579996571	0 # molecule nr 636
+Ion_Type1_638	17.901459143	11.428571429	8.571428571	0 # molecule nr 637
+Ion_Type1_639	17.901459143	11.428571429	12.437139429	0 # molecule nr 638
+Ion_Type1_640	17.901459143	11.428571429	11.428571429	0 # molecule nr 639
+Ion_Type1_641	17.901459143	11.428571429	15.294282286	0 # molecule nr 640
+Ion_Type1_642	17.901459143	11.428571429	14.285714286	0 # molecule nr 641
+Ion_Type1_643	17.901459143	11.428571429	18.151425143	0 # molecule nr 642
+Ion_Type1_644	17.901459143	11.428571429	17.142857143	0 # molecule nr 643
+Ion_Type1_645	17.901459143	14.285714286	1.008568000	0 # molecule nr 644
+Ion_Type1_646	17.901459143	14.285714286	0.000000000	0 # molecule nr 645
+Ion_Type1_647	17.901459143	14.285714286	3.865710857	0 # molecule nr 646
+Ion_Type1_648	17.901459143	14.285714286	2.857142857	0 # molecule nr 647
+Ion_Type1_649	17.901459143	14.285714286	6.722853714	0 # molecule nr 648
+Ion_Type1_650	17.901459143	14.285714286	5.714285714	0 # molecule nr 649
+Ion_Type1_651	17.901459143	14.285714286	9.579996571	0 # molecule nr 650
+Ion_Type1_652	17.901459143	14.285714286	8.571428571	0 # molecule nr 651
+Ion_Type1_653	17.901459143	14.285714286	12.437139429	0 # molecule nr 652
+Ion_Type1_654	17.901459143	14.285714286	11.428571429	0 # molecule nr 653
+Ion_Type1_655	17.901459143	14.285714286	15.294282286	0 # molecule nr 654
+Ion_Type1_656	17.901459143	14.285714286	14.285714286	0 # molecule nr 655
+Ion_Type1_657	17.901459143	14.285714286	18.151425143	0 # molecule nr 656
+Ion_Type1_658	17.901459143	14.285714286	17.142857143	0 # molecule nr 657
+Ion_Type1_659	17.901459143	17.142857143	1.008568000	0 # molecule nr 658
+Ion_Type1_660	17.901459143	17.142857143	0.000000000	0 # molecule nr 659
+Ion_Type1_661	17.901459143	17.142857143	3.865710857	0 # molecule nr 660
+Ion_Type1_662	17.901459143	17.142857143	2.857142857	0 # molecule nr 661
+Ion_Type1_663	17.901459143	17.142857143	6.722853714	0 # molecule nr 662
+Ion_Type1_664	17.901459143	17.142857143	5.714285714	0 # molecule nr 663
+Ion_Type1_665	17.901459143	17.142857143	9.579996571	0 # molecule nr 664
+Ion_Type1_666	17.901459143	17.142857143	8.571428571	0 # molecule nr 665
+Ion_Type1_667	17.901459143	17.142857143	12.437139429	0 # molecule nr 666
+Ion_Type1_668	17.901459143	17.142857143	11.428571429	0 # molecule nr 667
+Ion_Type1_669	17.901459143	17.142857143	15.294282286	0 # molecule nr 668
+Ion_Type1_670	17.901459143	17.142857143	14.285714286	0 # molecule nr 669
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 670
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 671
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 672
+Ion_Type3_1	17.142857143	17.142857143	17.647141143	0 # molecule nr 673
+Ion_Type3_2	0.000000000	0.000000000	6.218569714	0 # molecule nr 674
+Ion_Type3_3	0.000000000	0.000000000	9.075712571	0 # molecule nr 675
+Ion_Type3_4	0.000000000	0.000000000	11.932855429	0 # molecule nr 676
+Ion_Type3_5	0.000000000	0.000000000	14.789998286	0 # molecule nr 677
+Ion_Type3_6	0.000000000	0.000000000	17.647141143	0 # molecule nr 678
+Ion_Type3_7	0.000000000	2.857142857	0.504284000	0 # molecule nr 679
+Ion_Type3_8	0.000000000	2.857142857	3.361426857	0 # molecule nr 680
+Ion_Type3_9	0.000000000	2.857142857	6.218569714	0 # molecule nr 681
+Ion_Type3_10	0.000000000	2.857142857	9.075712571	0 # molecule nr 682
+Ion_Type3_11	0.000000000	2.857142857	11.932855429	0 # molecule nr 683
+Ion_Type3_12	0.000000000	2.857142857	14.789998286	0 # molecule nr 684
+Ion_Type3_13	0.000000000	2.857142857	17.647141143	0 # molecule nr 685
+Ion_Type3_14	0.000000000	5.714285714	0.504284000	0 # molecule nr 686
+Ion_Type3_15	0.000000000	5.714285714	3.361426857	0 # molecule nr 687
+Ion_Type3_16	0.000000000	5.714285714	6.218569714	0 # molecule nr 688
+Ion_Type3_17	0.000000000	5.714285714	9.075712571	0 # molecule nr 689
+Ion_Type3_18	0.000000000	5.714285714	11.932855429	0 # molecule nr 690
+Ion_Type3_19	0.000000000	5.714285714	14.789998286	0 # molecule nr 691
+Ion_Type3_20	0.000000000	5.714285714	17.647141143	0 # molecule nr 692
+Ion_Type3_21	0.000000000	8.571428571	0.504284000	0 # molecule nr 693
+Ion_Type3_22	0.000000000	8.571428571	3.361426857	0 # molecule nr 694
+Ion_Type3_23	0.000000000	8.571428571	6.218569714	0 # molecule nr 695
+Ion_Type3_24	0.000000000	8.571428571	9.075712571	0 # molecule nr 696
+Ion_Type3_25	0.000000000	8.571428571	11.932855429	0 # molecule nr 697
+Ion_Type3_26	0.000000000	8.571428571	14.789998286	0 # molecule nr 698
+Ion_Type3_27	0.000000000	8.571428571	17.647141143	0 # molecule nr 699
+Ion_Type3_28	0.000000000	11.428571429	0.504284000	0 # molecule nr 700
+Ion_Type3_29	0.000000000	11.428571429	3.361426857	0 # molecule nr 701
+Ion_Type3_30	0.000000000	11.428571429	6.218569714	0 # molecule nr 702
+Ion_Type3_31	0.000000000	11.428571429	9.075712571	0 # molecule nr 703
+Ion_Type3_32	0.000000000	11.428571429	11.932855429	0 # molecule nr 704
+Ion_Type3_33	0.000000000	11.428571429	14.789998286	0 # molecule nr 705
+Ion_Type3_34	0.000000000	11.428571429	17.647141143	0 # molecule nr 706
+Ion_Type3_35	0.000000000	14.285714286	0.504284000	0 # molecule nr 707
+Ion_Type3_36	0.000000000	14.285714286	3.361426857	0 # molecule nr 708
+Ion_Type3_37	0.000000000	14.285714286	6.218569714	0 # molecule nr 709
+Ion_Type3_38	0.000000000	14.285714286	9.075712571	0 # molecule nr 710
+Ion_Type3_39	0.000000000	14.285714286	11.932855429	0 # molecule nr 711
+Ion_Type3_40	0.000000000	14.285714286	14.789998286	0 # molecule nr 712
+Ion_Type3_41	0.000000000	14.285714286	17.647141143	0 # molecule nr 713
+Ion_Type3_42	0.000000000	17.142857143	0.504284000	0 # molecule nr 714
+Ion_Type3_43	0.000000000	17.142857143	3.361426857	0 # molecule nr 715
+Ion_Type3_44	0.000000000	17.142857143	6.218569714	0 # molecule nr 716
+Ion_Type3_45	0.000000000	17.142857143	9.075712571	0 # molecule nr 717
+Ion_Type3_46	0.000000000	17.142857143	11.932855429	0 # molecule nr 718
+Ion_Type3_47	0.000000000	17.142857143	14.789998286	0 # molecule nr 719
+Ion_Type3_48	0.000000000	17.142857143	17.647141143	0 # molecule nr 720
+Ion_Type3_49	2.857142857	0.000000000	3.361426857	0 # molecule nr 721
+Ion_Type3_50	2.857142857	0.000000000	6.218569714	0 # molecule nr 722
+Ion_Type3_51	2.857142857	0.000000000	9.075712571	0 # molecule nr 723
+Ion_Type3_52	2.857142857	0.000000000	11.932855429	0 # molecule nr 724
+Ion_Type3_53	2.857142857	0.000000000	14.789998286	0 # molecule nr 725
+Ion_Type3_54	2.857142857	0.000000000	17.647141143	0 # molecule nr 726
+Ion_Type3_55	2.857142857	2.857142857	0.504284000	0 # molecule nr 727
+Ion_Type3_56	2.857142857	2.857142857	3.361426857	0 # molecule nr 728
+Ion_Type3_57	2.857142857	2.857142857	6.218569714	0 # molecule nr 729
+Ion_Type3_58	2.857142857	2.857142857	9.075712571	0 # molecule nr 730
+Ion_Type3_59	2.857142857	2.857142857	11.932855429	0 # molecule nr 731
+Ion_Type3_60	2.857142857	2.857142857	14.789998286	0 # molecule nr 732
+Ion_Type3_61	2.857142857	2.857142857	17.647141143	0 # molecule nr 733
+Ion_Type3_62	2.857142857	5.714285714	0.504284000	0 # molecule nr 734
+Ion_Type3_63	2.857142857	5.714285714	3.361426857	0 # molecule nr 735
+Ion_Type3_64	2.857142857	5.714285714	6.218569714	0 # molecule nr 736
+Ion_Type3_65	2.857142857	5.714285714	9.075712571	0 # molecule nr 737
+Ion_Type3_66	2.857142857	5.714285714	11.932855429	0 # molecule nr 738
+Ion_Type3_67	2.857142857	5.714285714	14.789998286	0 # molecule nr 739
+Ion_Type3_68	2.857142857	5.714285714	17.647141143	0 # molecule nr 740
+Ion_Type3_69	2.857142857	8.571428571	0.504284000	0 # molecule nr 741
+Ion_Type3_70	2.857142857	8.571428571	3.361426857	0 # molecule nr 742
+Ion_Type3_71	2.857142857	8.571428571	6.218569714	0 # molecule nr 743
+Ion_Type3_72	2.857142857	8.571428571	9.075712571	0 # molecule nr 744
+Ion_Type3_73	2.857142857	8.571428571	11.932855429	0 # molecule nr 745
+Ion_Type3_74	2.857142857	8.571428571	14.789998286	0 # molecule nr 746
+Ion_Type3_75	2.857142857	8.571428571	17.647141143	0 # molecule nr 747
+Ion_Type3_76	2.857142857	11.428571429	0.504284000	0 # molecule nr 748
+Ion_Type3_77	2.857142857	11.428571429	3.361426857	0 # molecule nr 749
+Ion_Type3_78	2.857142857	11.428571429	6.218569714	0 # molecule nr 750
+Ion_Type3_79	2.857142857	11.428571429	9.075712571	0 # molecule nr 751
+Ion_Type3_80	2.857142857	11.428571429	11.932855429	0 # molecule nr 752
+Ion_Type3_81	2.857142857	11.428571429	14.789998286	0 # molecule nr 753
+Ion_Type3_82	2.857142857	11.428571429	17.647141143	0 # molecule nr 754
+Ion_Type3_83	2.857142857	14.285714286	0.504284000	0 # molecule nr 755
+Ion_Type3_84	2.857142857	14.285714286	3.361426857	0 # molecule nr 756
+Ion_Type3_85	2.857142857	14.285714286	6.218569714	0 # molecule nr 757
+Ion_Type3_86	2.857142857	14.285714286	9.075712571	0 # molecule nr 758
+Ion_Type3_87	2.857142857	14.285714286	11.932855429	0 # molecule nr 759
+Ion_Type3_88	2.857142857	14.285714286	14.789998286	0 # molecule nr 760
+Ion_Type3_89	2.857142857	14.285714286	17.647141143	0 # molecule nr 761
+Ion_Type3_90	2.857142857	17.142857143	0.504284000	0 # molecule nr 762
+Ion_Type3_91	2.857142857	17.142857143	3.361426857	0 # molecule nr 763
+Ion_Type3_92	2.857142857	17.142857143	6.218569714	0 # molecule nr 764
+Ion_Type3_93	2.857142857	17.142857143	9.075712571	0 # molecule nr 765
+Ion_Type3_94	2.857142857	17.142857143	11.932855429	0 # molecule nr 766
+Ion_Type3_95	2.857142857	17.142857143	14.789998286	0 # molecule nr 767
+Ion_Type3_96	2.857142857	17.142857143	17.647141143	0 # molecule nr 768
+Ion_Type3_97	5.714285714	0.000000000	0.504284000	0 # molecule nr 769
+Ion_Type3_98	5.714285714	0.000000000	3.361426857	0 # molecule nr 770
+Ion_Type3_99	5.714285714	0.000000000	6.218569714	0 # molecule nr 771
+Ion_Type3_100	5.714285714	0.000000000	9.075712571	0 # molecule nr 772
+Ion_Type3_101	5.714285714	0.000000000	11.932855429	0 # molecule nr 773
+Ion_Type3_102	5.714285714	0.000000000	14.789998286	0 # molecule nr 774
+Ion_Type3_103	5.714285714	0.000000000	17.647141143	0 # molecule nr 775
+Ion_Type3_104	5.714285714	2.857142857	0.504284000	0 # molecule nr 776
+Ion_Type3_105	5.714285714	2.857142857	9.075712571	0 # molecule nr 777
+Ion_Type3_106	5.714285714	2.857142857	11.932855429	0 # molecule nr 778
+Ion_Type3_107	5.714285714	2.857142857	14.789998286	0 # molecule nr 779
+Ion_Type3_108	5.714285714	2.857142857	17.647141143	0 # molecule nr 780
+Ion_Type3_109	5.714285714	5.714285714	0.504284000	0 # molecule nr 781
+Ion_Type3_110	5.714285714	5.714285714	6.218569714	0 # molecule nr 782
+Ion_Type3_111	5.714285714	5.714285714	9.075712571	0 # molecule nr 783
+Ion_Type3_112	5.714285714	5.714285714	11.932855429	0 # molecule nr 784
+Ion_Type3_113	5.714285714	5.714285714	14.789998286	0 # molecule nr 785
+Ion_Type3_114	5.714285714	5.714285714	17.647141143	0 # molecule nr 786
+Ion_Type3_115	5.714285714	8.571428571	0.504284000	0 # molecule nr 787
+Ion_Type3_116	5.714285714	8.571428571	3.361426857	0 # molecule nr 788
+Ion_Type3_117	5.714285714	8.571428571	6.218569714	0 # molecule nr 789
+Ion_Type3_118	5.714285714	8.571428571	9.075712571	0 # molecule nr 790
+Ion_Type3_119	5.714285714	8.571428571	11.932855429	0 # molecule nr 791
+Ion_Type3_120	5.714285714	8.571428571	14.789998286	0 # molecule nr 792
+Ion_Type3_121	5.714285714	8.571428571	17.647141143	0 # molecule nr 793
+Ion_Type3_122	5.714285714	11.428571429	0.504284000	0 # molecule nr 794
+Ion_Type3_123	5.714285714	11.428571429	3.361426857	0 # molecule nr 795
+Ion_Type3_124	5.714285714	11.428571429	6.218569714	0 # molecule nr 796
+Ion_Type3_125	5.714285714	11.428571429	9.075712571	0 # molecule nr 797
+Ion_Type3_126	5.714285714	11.428571429	11.932855429	0 # molecule nr 798
+Ion_Type3_127	5.714285714	11.428571429	14.789998286	0 # molecule nr 799
+Ion_Type3_128	5.714285714	11.428571429	17.647141143	0 # molecule nr 800
+Ion_Type3_129	5.714285714	14.285714286	0.504284000	0 # molecule nr 801
+Ion_Type3_130	5.714285714	14.285714286	3.361426857	0 # molecule nr 802
+Ion_Type3_131	5.714285714	14.285714286	6.218569714	0 # molecule nr 803
+Ion_Type3_132	5.714285714	14.285714286	9.075712571	0 # molecule nr 804
+Ion_Type3_133	5.714285714	14.285714286	11.932855429	0 # molecule nr 805
+Ion_Type3_134	5.714285714	14.285714286	14.789998286	0 # molecule nr 806
+Ion_Type3_135	5.714285714	14.285714286	17.647141143	0 # molecule nr 807
+Ion_Type3_136	5.714285714	17.142857143	0.504284000	0 # molecule nr 808
+Ion_Type3_137	5.714285714	17.142857143	3.361426857	0 # molecule nr 809
+Ion_Type3_138	5.714285714	17.142857143	6.218569714	0 # molecule nr 810
+Ion_Type3_139	5.714285714	17.142857143	9.075712571	0 # molecule nr 811
+Ion_Type3_140	5.714285714	17.142857143	11.932855429	0 # molecule nr 812
+Ion_Type3_141	5.714285714	17.142857143	14.789998286	0 # molecule nr 813
+Ion_Type3_142	5.714285714	17.142857143	17.647141143	0 # molecule nr 814
+Ion_Type3_143	8.571428571	0.000000000	0.504284000	0 # molecule nr 815
+Ion_Type3_144	8.571428571	0.000000000	3.361426857	0 # molecule nr 816
+Ion_Type3_145	8.571428571	0.000000000	6.218569714	0 # molecule nr 817
+Ion_Type3_146	8.571428571	0.000000000	9.075712571	0 # molecule nr 818
+Ion_Type3_147	8.571428571	0.000000000	11.932855429	0 # molecule nr 819
+Ion_Type3_148	8.571428571	0.000000000	14.789998286	0 # molecule nr 820
+Ion_Type3_149	8.571428571	0.000000000	17.647141143	0 # molecule nr 821
+Ion_Type3_150	8.571428571	2.857142857	0.504284000	0 # molecule nr 822
+Ion_Type3_151	8.571428571	2.857142857	9.075712571	0 # molecule nr 823
+Ion_Type3_152	8.571428571	2.857142857	11.932855429	0 # molecule nr 824
+Ion_Type3_153	8.571428571	2.857142857	14.789998286	0 # molecule nr 825
+Ion_Type3_154	8.571428571	2.857142857	17.647141143	0 # molecule nr 826
+Ion_Type3_155	8.571428571	5.714285714	0.504284000	0 # molecule nr 827
+Ion_Type3_156	8.571428571	5.714285714	9.075712571	0 # molecule nr 828
+Ion_Type3_157	8.571428571	5.714285714	11.932855429	0 # molecule nr 829
+Ion_Type3_158	8.571428571	5.714285714	14.789998286	0 # molecule nr 830
+Ion_Type3_159	8.571428571	5.714285714	17.647141143	0 # molecule nr 831
+Ion_Type3_160	8.571428571	8.571428571	0.504284000	0 # molecule nr 832
+Ion_Type3_161	8.571428571	8.571428571	3.361426857	0 # molecule nr 833
+Ion_Type3_162	8.571428571	8.571428571	6.218569714	0 # molecule nr 834
+Ion_Type3_163	8.571428571	8.571428571	9.075712571	0 # molecule nr 835
+Ion_Type3_164	8.571428571	8.571428571	11.932855429	0 # molecule nr 836
+Ion_Type3_165	8.571428571	8.571428571	14.789998286	0 # molecule nr 837
+Ion_Type3_166	8.571428571	8.571428571	17.647141143	0 # molecule nr 838
+Ion_Type3_167	8.571428571	11.428571429	0.504284000	0 # molecule nr 839
+Ion_Type3_168	8.571428571	11.428571429	3.361426857	0 # molecule nr 840
+Ion_Type3_169	8.571428571	11.428571429	6.218569714	0 # molecule nr 841
+Ion_Type3_170	8.571428571	11.428571429	9.075712571	0 # molecule nr 842
+Ion_Type3_171	8.571428571	11.428571429	11.932855429	0 # molecule nr 843
+Ion_Type3_172	8.571428571	11.428571429	14.789998286	0 # molecule nr 844
+Ion_Type3_173	8.571428571	11.428571429	17.647141143	0 # molecule nr 845
+Ion_Type3_174	8.571428571	14.285714286	0.504284000	0 # molecule nr 846
+Ion_Type3_175	8.571428571	14.285714286	3.361426857	0 # molecule nr 847
+Ion_Type3_176	8.571428571	14.285714286	6.218569714	0 # molecule nr 848
+Ion_Type3_177	8.571428571	14.285714286	9.075712571	0 # molecule nr 849
+Ion_Type3_178	8.571428571	14.285714286	11.932855429	0 # molecule nr 850
+Ion_Type3_179	8.571428571	14.285714286	14.789998286	0 # molecule nr 851
+Ion_Type3_180	8.571428571	14.285714286	17.647141143	0 # molecule nr 852
+Ion_Type3_181	8.571428571	17.142857143	0.504284000	0 # molecule nr 853
+Ion_Type3_182	8.571428571	17.142857143	3.361426857	0 # molecule nr 854
+Ion_Type3_183	8.571428571	17.142857143	6.218569714	0 # molecule nr 855
+Ion_Type3_184	8.571428571	17.142857143	9.075712571	0 # molecule nr 856
+Ion_Type3_185	8.571428571	17.142857143	11.932855429	0 # molecule nr 857
+Ion_Type3_186	8.571428571	17.142857143	14.789998286	0 # molecule nr 858
+Ion_Type3_187	8.571428571	17.142857143	17.647141143	0 # molecule nr 859
+Ion_Type3_188	11.428571429	0.000000000	0.504284000	0 # molecule nr 860
+Ion_Type3_189	11.428571429	0.000000000	3.361426857	0 # molecule nr 861
+Ion_Type3_190	11.428571429	0.000000000	6.218569714	0 # molecule nr 862
+Ion_Type3_191	11.428571429	0.000000000	9.075712571	0 # molecule nr 863
+Ion_Type3_192	11.428571429	0.000000000	11.932855429	0 # molecule nr 864
+Ion_Type3_193	11.428571429	0.000000000	14.789998286	0 # molecule nr 865
+Ion_Type3_194	11.428571429	0.000000000	17.647141143	0 # molecule nr 866
+Ion_Type3_195	11.428571429	2.857142857	0.504284000	0 # molecule nr 867
+Ion_Type3_196	11.428571429	2.857142857	6.218569714	0 # molecule nr 868
+Ion_Type3_197	11.428571429	2.857142857	9.075712571	0 # molecule nr 869
+Ion_Type3_198	11.428571429	2.857142857	11.932855429	0 # molecule nr 870
+Ion_Type3_199	11.428571429	2.857142857	14.789998286	0 # molecule nr 871
+Ion_Type3_200	11.428571429	2.857142857	17.647141143	0 # molecule nr 872
+Ion_Type3_201	11.428571429	5.714285714	0.504284000	0 # molecule nr 873
+Ion_Type3_202	11.428571429	5.714285714	6.218569714	0 # molecule nr 874
+Ion_Type3_203	11.428571429	5.714285714	9.075712571	0 # molecule nr 875
+Ion_Type3_204	11.428571429	5.714285714	11.932855429	0 # molecule nr 876
+Ion_Type3_205	11.428571429	5.714285714	14.789998286	0 # molecule nr 877
+Ion_Type3_206	11.428571429	5.714285714	17.647141143	0 # molecule nr 878
+Ion_Type3_207	11.428571429	8.571428571	0.504284000	0 # molecule nr 879
+Ion_Type3_208	11.428571429	8.571428571	3.361426857	0 # molecule nr 880
+Ion_Type3_209	11.428571429	8.571428571	6.218569714	0 # molecule nr 881
+Ion_Type3_210	11.428571429	8.571428571	9.075712571	0 # molecule nr 882
+Ion_Type3_211	11.428571429	8.571428571	11.932855429	0 # molecule nr 883
+Ion_Type3_212	11.428571429	8.571428571	14.789998286	0 # molecule nr 884
+Ion_Type3_213	11.428571429	8.571428571	17.647141143	0 # molecule nr 885
+Ion_Type3_214	11.428571429	11.428571429	0.504284000	0 # molecule nr 886
+Ion_Type3_215	11.428571429	11.428571429	3.361426857	0 # molecule nr 887
+Ion_Type3_216	11.428571429	11.428571429	6.218569714	0 # molecule nr 888
+Ion_Type3_217	11.428571429	11.428571429	9.075712571	0 # molecule nr 889
+Ion_Type3_218	11.428571429	11.428571429	11.932855429	0 # molecule nr 890
+Ion_Type3_219	11.428571429	11.428571429	14.789998286	0 # molecule nr 891
+Ion_Type3_220	11.428571429	11.428571429	17.647141143	0 # molecule nr 892
+Ion_Type3_221	11.428571429	14.285714286	0.504284000	0 # molecule nr 893
+Ion_Type3_222	11.428571429	14.285714286	3.361426857	0 # molecule nr 894
+Ion_Type3_223	11.428571429	14.285714286	6.218569714	0 # molecule nr 895
+Ion_Type3_224	11.428571429	14.285714286	9.075712571	0 # molecule nr 896
+Ion_Type3_225	11.428571429	14.285714286	11.932855429	0 # molecule nr 897
+Ion_Type3_226	11.428571429	14.285714286	14.789998286	0 # molecule nr 898
+Ion_Type3_227	11.428571429	14.285714286	17.647141143	0 # molecule nr 899
+Ion_Type3_228	11.428571429	17.142857143	0.504284000	0 # molecule nr 900
+Ion_Type3_229	11.428571429	17.142857143	3.361426857	0 # molecule nr 901
+Ion_Type3_230	11.428571429	17.142857143	6.218569714	0 # molecule nr 902
+Ion_Type3_231	11.428571429	17.142857143	9.075712571	0 # molecule nr 903
+Ion_Type3_232	11.428571429	17.142857143	11.932855429	0 # molecule nr 904
+Ion_Type3_233	11.428571429	17.142857143	14.789998286	0 # molecule nr 905
+Ion_Type3_234	11.428571429	17.142857143	17.647141143	0 # molecule nr 906
+Ion_Type3_235	14.285714286	0.000000000	0.504284000	0 # molecule nr 907
+Ion_Type3_236	14.285714286	0.000000000	3.361426857	0 # molecule nr 908
+Ion_Type3_237	14.285714286	0.000000000	6.218569714	0 # molecule nr 909
+Ion_Type3_238	14.285714286	0.000000000	9.075712571	0 # molecule nr 910
+Ion_Type3_239	14.285714286	0.000000000	11.932855429	0 # molecule nr 911
+Ion_Type3_240	14.285714286	0.000000000	14.789998286	0 # molecule nr 912
+Ion_Type3_241	14.285714286	0.000000000	17.647141143	0 # molecule nr 913
+Ion_Type3_242	14.285714286	2.857142857	0.504284000	0 # molecule nr 914
+Ion_Type3_243	14.285714286	2.857142857	3.361426857	0 # molecule nr 915
+Ion_Type3_244	14.285714286	2.857142857	6.218569714	0 # molecule nr 916
+Ion_Type3_245	14.285714286	2.857142857	9.075712571	0 # molecule nr 917
+Ion_Type3_246	14.285714286	2.857142857	11.932855429	0 # molecule nr 918
+Ion_Type3_247	14.285714286	2.857142857	14.789998286	0 # molecule nr 919
+Ion_Type3_248	14.285714286	2.857142857	17.647141143	0 # molecule nr 920
+Ion_Type3_249	14.285714286	5.714285714	0.504284000	0 # molecule nr 921
+Ion_Type3_250	14.285714286	5.714285714	3.361426857	0 # molecule nr 922
+Ion_Type3_251	14.285714286	5.714285714	6.218569714	0 # molecule nr 923
+Ion_Type3_252	14.285714286	5.714285714	9.075712571	0 # molecule nr 924
+Ion_Type3_253	14.285714286	5.714285714	11.932855429	0 # molecule nr 925
+Ion_Type3_254	14.285714286	5.714285714	14.789998286	0 # molecule nr 926
+Ion_Type3_255	14.285714286	5.714285714	17.647141143	0 # molecule nr 927
+Ion_Type3_256	14.285714286	8.571428571	0.504284000	0 # molecule nr 928
+Ion_Type3_257	14.285714286	8.571428571	3.361426857	0 # molecule nr 929
+Ion_Type3_258	14.285714286	8.571428571	6.218569714	0 # molecule nr 930
+Ion_Type3_259	14.285714286	8.571428571	9.075712571	0 # molecule nr 931
+Ion_Type3_260	14.285714286	8.571428571	11.932855429	0 # molecule nr 932
+Ion_Type3_261	14.285714286	8.571428571	14.789998286	0 # molecule nr 933
+Ion_Type3_262	14.285714286	8.571428571	17.647141143	0 # molecule nr 934
+Ion_Type3_263	14.285714286	11.428571429	0.504284000	0 # molecule nr 935
+Ion_Type3_264	14.285714286	11.428571429	3.361426857	0 # molecule nr 936
+Ion_Type3_265	14.285714286	11.428571429	6.218569714	0 # molecule nr 937
+Ion_Type3_266	14.285714286	11.428571429	9.075712571	0 # molecule nr 938
+Ion_Type3_267	14.285714286	11.428571429	11.932855429	0 # molecule nr 939
+Ion_Type3_268	14.285714286	11.428571429	14.789998286	0 # molecule nr 940
+Ion_Type3_269	14.285714286	11.428571429	17.647141143	0 # molecule nr 941
+Ion_Type3_270	14.285714286	14.285714286	0.504284000	0 # molecule nr 942
+Ion_Type3_271	14.285714286	14.285714286	3.361426857	0 # molecule nr 943
+Ion_Type3_272	14.285714286	14.285714286	6.218569714	0 # molecule nr 944
+Ion_Type3_273	14.285714286	14.285714286	9.075712571	0 # molecule nr 945
+Ion_Type3_274	14.285714286	14.285714286	11.932855429	0 # molecule nr 946
+Ion_Type3_275	14.285714286	14.285714286	14.789998286	0 # molecule nr 947
+Ion_Type3_276	14.285714286	14.285714286	17.647141143	0 # molecule nr 948
+Ion_Type3_277	14.285714286	17.142857143	0.504284000	0 # molecule nr 949
+Ion_Type3_278	14.285714286	17.142857143	3.361426857	0 # molecule nr 950
+Ion_Type3_279	14.285714286	17.142857143	6.218569714	0 # molecule nr 951
+Ion_Type3_280	14.285714286	17.142857143	9.075712571	0 # molecule nr 952
+Ion_Type3_281	14.285714286	17.142857143	11.932855429	0 # molecule nr 953
+Ion_Type3_282	14.285714286	17.142857143	14.789998286	0 # molecule nr 954
+Ion_Type3_283	14.285714286	17.142857143	17.647141143	0 # molecule nr 955
+Ion_Type3_284	17.142857143	0.000000000	0.504284000	0 # molecule nr 956
+Ion_Type3_285	17.142857143	0.000000000	3.361426857	0 # molecule nr 957
+Ion_Type3_286	17.142857143	0.000000000	6.218569714	0 # molecule nr 958
+Ion_Type3_287	17.142857143	0.000000000	9.075712571	0 # molecule nr 959
+Ion_Type3_288	17.142857143	0.000000000	11.932855429	0 # molecule nr 960
+Ion_Type3_289	17.142857143	0.000000000	14.789998286	0 # molecule nr 961
+Ion_Type3_290	17.142857143	0.000000000	17.647141143	0 # molecule nr 962
+Ion_Type3_291	17.142857143	2.857142857	0.504284000	0 # molecule nr 963
+Ion_Type3_292	17.142857143	2.857142857	3.361426857	0 # molecule nr 964
+Ion_Type3_293	17.142857143	2.857142857	6.218569714	0 # molecule nr 965
+Ion_Type3_294	17.142857143	2.857142857	9.075712571	0 # molecule nr 966
+Ion_Type3_295	17.142857143	2.857142857	11.932855429	0 # molecule nr 967
+Ion_Type3_296	17.142857143	2.857142857	14.789998286	0 # molecule nr 968
+Ion_Type3_297	17.142857143	2.857142857	17.647141143	0 # molecule nr 969
+Ion_Type3_298	17.142857143	5.714285714	0.504284000	0 # molecule nr 970
+Ion_Type3_299	17.142857143	5.714285714	3.361426857	0 # molecule nr 971
+Ion_Type3_300	17.142857143	5.714285714	6.218569714	0 # molecule nr 972
+Ion_Type3_301	17.142857143	5.714285714	9.075712571	0 # molecule nr 973
+Ion_Type3_302	17.142857143	5.714285714	11.932855429	0 # molecule nr 974
+Ion_Type3_303	17.142857143	5.714285714	14.789998286	0 # molecule nr 975
+Ion_Type3_304	17.142857143	5.714285714	17.647141143	0 # molecule nr 976
+Ion_Type3_305	17.142857143	8.571428571	0.504284000	0 # molecule nr 977
+Ion_Type3_306	17.142857143	8.571428571	3.361426857	0 # molecule nr 978
+Ion_Type3_307	17.142857143	8.571428571	6.218569714	0 # molecule nr 979
+Ion_Type3_308	17.142857143	8.571428571	9.075712571	0 # molecule nr 980
+Ion_Type3_309	17.142857143	8.571428571	11.932855429	0 # molecule nr 981
+Ion_Type3_310	17.142857143	8.571428571	14.789998286	0 # molecule nr 982
+Ion_Type3_311	17.142857143	8.571428571	17.647141143	0 # molecule nr 983
+Ion_Type3_312	17.142857143	11.428571429	0.504284000	0 # molecule nr 984
+Ion_Type3_313	17.142857143	11.428571429	3.361426857	0 # molecule nr 985
+Ion_Type3_314	17.142857143	11.428571429	6.218569714	0 # molecule nr 986
+Ion_Type3_315	17.142857143	11.428571429	9.075712571	0 # molecule nr 987
+Ion_Type3_316	17.142857143	11.428571429	11.932855429	0 # molecule nr 988
+Ion_Type3_317	17.142857143	11.428571429	14.789998286	0 # molecule nr 989
+Ion_Type3_318	17.142857143	11.428571429	17.647141143	0 # molecule nr 990
+Ion_Type3_319	17.142857143	14.285714286	0.504284000	0 # molecule nr 991
+Ion_Type3_320	17.142857143	14.285714286	3.361426857	0 # molecule nr 992
+Ion_Type3_321	17.142857143	14.285714286	6.218569714	0 # molecule nr 993
+Ion_Type3_322	17.142857143	14.285714286	9.075712571	0 # molecule nr 994
+Ion_Type3_323	17.142857143	14.285714286	11.932855429	0 # molecule nr 995
+Ion_Type3_324	17.142857143	14.285714286	14.789998286	0 # molecule nr 996
+Ion_Type3_325	17.142857143	14.285714286	17.647141143	0 # molecule nr 997
+Ion_Type3_326	17.142857143	17.142857143	0.504284000	0 # molecule nr 998
+Ion_Type3_327	17.142857143	17.142857143	3.361426857	0 # molecule nr 999
+Ion_Type3_328	17.142857143	17.142857143	6.218569714	0 # molecule nr 1000
+Ion_Type3_329	17.142857143	17.142857143	9.075712571	0 # molecule nr 1001
+Ion_Type3_330	17.142857143	17.142857143	11.932855429	0 # molecule nr 1002
+Ion_Type3_331	17.142857143	17.142857143	14.789998286	0 # molecule nr 1003
Index: tests/regression/Filling/FillVoidWithMolecule/post/test.xyz
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/post/test.xyz	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillVoidWithMolecule/post/test.xyz	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,932 @@
+930
+	Created by molecuilder on Mon Jan 10 23:11:40 2011
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+H	10.672	3.90454	3.53589
+H	8.53279	4.78789	2.64589
+H	8.53279	4.78789	4.42589
+H	6.39363	3.90454	3.53589
+H	7.28359	2.64589	2.64589
+H	7.28359	2.64589	4.42589
+C	9.78209	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+C	7.28359	3.27519	3.53589
+O	2.77225	0	2.85714
+H	3.53085	0	3.36143
+H	3.53085	0	2.35286
+O	2.77225	0	0
+H	0.673709	0	0.504284
+H	0.673709	0	3.36143
+H	0.673709	0	2.35286
+H	0.673709	0	6.21857
+H	0.673709	0	5.21
+H	0.673709	0	9.07571
+H	0.673709	0	8.06714
+H	0.673709	0	11.9329
+H	0.673709	0	10.9243
+H	0.673709	0	14.79
+H	0.673709	0	13.7814
+H	0.673709	0	17.6471
+H	0.673709	0	16.6386
+H	0.673709	2.85714	0.504284
+H	0.673709	2.85714	3.36143
+H	0.673709	2.85714	2.35286
+H	0.673709	2.85714	6.21857
+H	0.673709	2.85714	5.21
+H	0.673709	2.85714	9.07571
+H	0.673709	2.85714	8.06714
+H	0.673709	2.85714	11.9329
+H	0.673709	2.85714	10.9243
+H	0.673709	2.85714	14.79
+H	0.673709	2.85714	13.7814
+H	0.673709	2.85714	17.6471
+H	0.673709	2.85714	16.6386
+H	0.673709	5.71429	0.504284
+H	0.673709	5.71429	3.36143
+H	0.673709	5.71429	2.35286
+H	0.673709	5.71429	6.21857
+H	0.673709	5.71429	5.21
+H	0.673709	5.71429	9.07571
+H	0.673709	5.71429	8.06714
+H	0.673709	5.71429	11.9329
+H	0.673709	5.71429	10.9243
+H	0.673709	5.71429	14.79
+H	0.673709	5.71429	13.7814
+H	0.673709	5.71429	17.6471
+H	0.673709	5.71429	16.6386
+H	0.673709	8.57143	0.504284
+H	0.673709	8.57143	3.36143
+H	0.673709	8.57143	2.35286
+H	0.673709	8.57143	6.21857
+H	0.673709	8.57143	5.21
+H	0.673709	8.57143	9.07571
+H	0.673709	8.57143	8.06714
+H	0.673709	8.57143	11.9329
+H	0.673709	8.57143	10.9243
+H	0.673709	8.57143	14.79
+H	0.673709	8.57143	13.7814
+H	0.673709	8.57143	17.6471
+H	0.673709	8.57143	16.6386
+H	0.673709	11.4286	0.504284
+H	0.673709	11.4286	3.36143
+H	0.673709	11.4286	2.35286
+H	0.673709	11.4286	6.21857
+H	0.673709	11.4286	5.21
+H	0.673709	11.4286	9.07571
+H	0.673709	11.4286	8.06714
+H	0.673709	11.4286	11.9329
+H	0.673709	11.4286	10.9243
+H	0.673709	11.4286	14.79
+H	0.673709	11.4286	13.7814
+H	0.673709	11.4286	17.6471
+H	0.673709	11.4286	16.6386
+H	0.673709	14.2857	0.504284
+H	0.673709	14.2857	3.36143
+H	0.673709	14.2857	2.35286
+H	0.673709	14.2857	6.21857
+H	0.673709	14.2857	5.21
+H	0.673709	14.2857	9.07571
+H	0.673709	14.2857	8.06714
+H	0.673709	14.2857	11.9329
+H	0.673709	14.2857	10.9243
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+H	12.1023	2.85714	9.07571
+H	12.1023	2.85714	8.06714
+O	11.3437	2.85714	11.4286
+H	12.1023	2.85714	11.9329
+H	12.1023	2.85714	10.9243
+O	11.3437	2.85714	14.2857
+H	12.1023	2.85714	14.79
+H	12.1023	2.85714	13.7814
+O	11.3437	2.85714	17.1429
+H	12.1023	2.85714	17.6471
+H	12.1023	2.85714	16.6386
+O	11.3437	5.71429	0
+H	12.1023	5.71429	0.504284
+O	11.3437	5.71429	2.85714
+H	12.1023	5.71429	3.36143
+H	12.1023	5.71429	2.35286
+O	11.3437	5.71429	5.71429
+H	12.1023	5.71429	6.21857
+H	12.1023	5.71429	5.21
+O	11.3437	5.71429	8.57143
+H	12.1023	5.71429	9.07571
+H	12.1023	5.71429	8.06714
+O	11.3437	5.71429	11.4286
+H	12.1023	5.71429	11.9329
+H	12.1023	5.71429	10.9243
+O	11.3437	5.71429	14.2857
+H	12.1023	5.71429	14.79
+H	12.1023	5.71429	13.7814
+O	11.3437	5.71429	17.1429
+H	12.1023	5.71429	17.6471
+H	12.1023	5.71429	16.6386
+O	11.3437	8.57143	0
+H	12.1023	8.57143	0.504284
+O	11.3437	8.57143	2.85714
+H	12.1023	8.57143	3.36143
+H	12.1023	8.57143	2.35286
+O	11.3437	8.57143	5.71429
+H	12.1023	8.57143	6.21857
+H	12.1023	8.57143	5.21
+O	11.3437	8.57143	8.57143
+H	12.1023	8.57143	9.07571
+H	12.1023	8.57143	8.06714
+O	11.3437	8.57143	11.4286
+H	12.1023	8.57143	11.9329
+H	12.1023	8.57143	10.9243
+O	11.3437	8.57143	14.2857
+H	12.1023	8.57143	14.79
+H	12.1023	8.57143	13.7814
+O	11.3437	8.57143	17.1429
+H	12.1023	8.57143	17.6471
+H	12.1023	8.57143	16.6386
+O	11.3437	11.4286	0
+H	12.1023	11.4286	0.504284
+O	11.3437	11.4286	2.85714
+H	12.1023	11.4286	3.36143
+H	12.1023	11.4286	2.35286
+O	11.3437	11.4286	5.71429
+H	12.1023	11.4286	6.21857
+H	12.1023	11.4286	5.21
+O	11.3437	11.4286	8.57143
+H	12.1023	11.4286	9.07571
+H	12.1023	11.4286	8.06714
+O	11.3437	11.4286	11.4286
+H	12.1023	11.4286	11.9329
+H	12.1023	11.4286	10.9243
+O	11.3437	11.4286	14.2857
+H	12.1023	11.4286	14.79
+H	12.1023	11.4286	13.7814
+O	11.3437	11.4286	17.1429
+H	12.1023	11.4286	17.6471
+H	12.1023	11.4286	16.6386
+O	11.3437	14.2857	0
+H	12.1023	14.2857	0.504284
+O	11.3437	14.2857	2.85714
+H	12.1023	14.2857	3.36143
+H	12.1023	14.2857	2.35286
+O	11.3437	14.2857	5.71429
+H	12.1023	14.2857	6.21857
+H	12.1023	14.2857	5.21
+O	11.3437	14.2857	8.57143
+H	12.1023	14.2857	9.07571
+H	12.1023	14.2857	8.06714
+O	11.3437	14.2857	11.4286
+H	12.1023	14.2857	11.9329
+H	12.1023	14.2857	10.9243
+O	11.3437	14.2857	14.2857
+H	12.1023	14.2857	14.79
+H	12.1023	14.2857	13.7814
+O	11.3437	14.2857	17.1429
+H	12.1023	14.2857	17.6471
+H	12.1023	14.2857	16.6386
+O	11.3437	17.1429	0
+H	12.1023	17.1429	0.504284
+O	11.3437	17.1429	2.85714
+H	12.1023	17.1429	3.36143
+H	12.1023	17.1429	2.35286
+O	11.3437	17.1429	5.71429
+H	12.1023	17.1429	6.21857
+H	12.1023	17.1429	5.21
+O	11.3437	17.1429	8.57143
+H	12.1023	17.1429	9.07571
+H	12.1023	17.1429	8.06714
+O	11.3437	17.1429	11.4286
+H	12.1023	17.1429	11.9329
+H	12.1023	17.1429	10.9243
+O	11.3437	17.1429	14.2857
+H	12.1023	17.1429	14.79
+H	12.1023	17.1429	13.7814
+O	11.3437	17.1429	17.1429
+H	12.1023	17.1429	17.6471
+H	12.1023	17.1429	16.6386
+O	14.2008	0	0
+H	14.9594	0	0.504284
+O	14.2008	0	2.85714
+H	14.9594	0	3.36143
+H	14.9594	0	2.35286
+O	14.2008	0	5.71429
+H	14.9594	0	6.21857
+H	14.9594	0	5.21
+O	14.2008	0	8.57143
+H	14.9594	0	9.07571
+H	14.9594	0	8.06714
+O	14.2008	0	11.4286
+H	14.9594	0	11.9329
+H	14.9594	0	10.9243
+O	14.2008	0	14.2857
+H	14.9594	0	14.79
+H	14.9594	0	13.7814
+O	14.2008	0	17.1429
+H	14.9594	0	17.6471
+H	14.9594	0	16.6386
+O	14.2008	2.85714	0
+H	14.9594	2.85714	0.504284
+O	14.2008	2.85714	2.85714
+H	14.9594	2.85714	3.36143
+H	14.9594	2.85714	2.35286
+O	14.2008	2.85714	5.71429
+H	14.9594	2.85714	6.21857
+H	14.9594	2.85714	5.21
+O	14.2008	2.85714	8.57143
+H	14.9594	2.85714	9.07571
+H	14.9594	2.85714	8.06714
+O	14.2008	2.85714	11.4286
+H	14.9594	2.85714	11.9329
+H	14.9594	2.85714	10.9243
+O	14.2008	2.85714	14.2857
+H	14.9594	2.85714	14.79
+H	14.9594	2.85714	13.7814
+O	14.2008	2.85714	17.1429
+H	14.9594	2.85714	17.6471
+H	14.9594	2.85714	16.6386
+O	14.2008	5.71429	0
+H	14.9594	5.71429	0.504284
+O	14.2008	5.71429	2.85714
+H	14.9594	5.71429	3.36143
+H	14.9594	5.71429	2.35286
+O	14.2008	5.71429	5.71429
+H	14.9594	5.71429	6.21857
+H	14.9594	5.71429	5.21
+O	14.2008	5.71429	8.57143
+H	14.9594	5.71429	9.07571
+H	14.9594	5.71429	8.06714
+O	14.2008	5.71429	11.4286
+H	14.9594	5.71429	11.9329
+H	14.9594	5.71429	10.9243
+O	14.2008	5.71429	14.2857
+H	14.9594	5.71429	14.79
+H	14.9594	5.71429	13.7814
+O	14.2008	5.71429	17.1429
+H	14.9594	5.71429	17.6471
+H	14.9594	5.71429	16.6386
+O	14.2008	8.57143	0
+H	14.9594	8.57143	0.504284
+O	14.2008	8.57143	2.85714
+H	14.9594	8.57143	3.36143
+H	14.9594	8.57143	2.35286
+O	14.2008	8.57143	5.71429
+H	14.9594	8.57143	6.21857
+H	14.9594	8.57143	5.21
+O	14.2008	8.57143	8.57143
+H	14.9594	8.57143	9.07571
+H	14.9594	8.57143	8.06714
+O	14.2008	8.57143	11.4286
+H	14.9594	8.57143	11.9329
+H	14.9594	8.57143	10.9243
+O	14.2008	8.57143	14.2857
+H	14.9594	8.57143	14.79
+H	14.9594	8.57143	13.7814
+O	14.2008	8.57143	17.1429
+H	14.9594	8.57143	17.6471
+H	14.9594	8.57143	16.6386
+O	14.2008	11.4286	0
+H	14.9594	11.4286	0.504284
+O	14.2008	11.4286	2.85714
+H	14.9594	11.4286	3.36143
+H	14.9594	11.4286	2.35286
+O	14.2008	11.4286	5.71429
+H	14.9594	11.4286	6.21857
+H	14.9594	11.4286	5.21
+O	14.2008	11.4286	8.57143
+H	14.9594	11.4286	9.07571
+H	14.9594	11.4286	8.06714
+O	14.2008	11.4286	11.4286
+H	14.9594	11.4286	11.9329
+H	14.9594	11.4286	10.9243
+O	14.2008	11.4286	14.2857
+H	14.9594	11.4286	14.79
+H	14.9594	11.4286	13.7814
+O	14.2008	11.4286	17.1429
+H	14.9594	11.4286	17.6471
+H	14.9594	11.4286	16.6386
+O	14.2008	14.2857	0
+H	14.9594	14.2857	0.504284
+O	14.2008	14.2857	2.85714
+H	14.9594	14.2857	3.36143
+H	14.9594	14.2857	2.35286
+O	14.2008	14.2857	5.71429
+H	14.9594	14.2857	6.21857
+H	14.9594	14.2857	5.21
+O	14.2008	14.2857	8.57143
+H	14.9594	14.2857	9.07571
+H	14.9594	14.2857	8.06714
+O	14.2008	14.2857	11.4286
+H	14.9594	14.2857	11.9329
+H	14.9594	14.2857	10.9243
+O	14.2008	14.2857	14.2857
+H	14.9594	14.2857	14.79
+H	14.9594	14.2857	13.7814
+O	14.2008	14.2857	17.1429
+H	14.9594	14.2857	17.6471
+H	14.9594	14.2857	16.6386
+O	14.2008	17.1429	0
+H	14.9594	17.1429	0.504284
+O	14.2008	17.1429	2.85714
+H	14.9594	17.1429	3.36143
+H	14.9594	17.1429	2.35286
+O	14.2008	17.1429	5.71429
+H	14.9594	17.1429	6.21857
+H	14.9594	17.1429	5.21
+O	14.2008	17.1429	8.57143
+H	14.9594	17.1429	9.07571
+H	14.9594	17.1429	8.06714
+O	14.2008	17.1429	11.4286
+H	14.9594	17.1429	11.9329
+H	14.9594	17.1429	10.9243
+O	14.2008	17.1429	14.2857
+H	14.9594	17.1429	14.79
+H	14.9594	17.1429	13.7814
+O	14.2008	17.1429	17.1429
+H	14.9594	17.1429	17.6471
+H	14.9594	17.1429	16.6386
+O	17.058	0	0
+H	17.8166	0	0.504284
+O	17.058	0	2.85714
+H	17.8166	0	3.36143
+H	17.8166	0	2.35286
+O	17.058	0	5.71429
+H	17.8166	0	6.21857
+H	17.8166	0	5.21
+O	17.058	0	8.57143
+H	17.8166	0	9.07571
+H	17.8166	0	8.06714
+O	17.058	0	11.4286
+H	17.8166	0	11.9329
+H	17.8166	0	10.9243
+O	17.058	0	14.2857
+H	17.8166	0	14.79
+H	17.8166	0	13.7814
+O	17.058	0	17.1429
+H	17.8166	0	17.6471
+H	17.8166	0	16.6386
+O	17.058	2.85714	0
+H	17.8166	2.85714	0.504284
+O	17.058	2.85714	2.85714
+H	17.8166	2.85714	3.36143
+H	17.8166	2.85714	2.35286
+O	17.058	2.85714	5.71429
+H	17.8166	2.85714	6.21857
+H	17.8166	2.85714	5.21
+O	17.058	2.85714	8.57143
+H	17.8166	2.85714	9.07571
+H	17.8166	2.85714	8.06714
+O	17.058	2.85714	11.4286
+H	17.8166	2.85714	11.9329
+H	17.8166	2.85714	10.9243
+O	17.058	2.85714	14.2857
+H	17.8166	2.85714	14.79
+H	17.8166	2.85714	13.7814
+O	17.058	2.85714	17.1429
+H	17.8166	2.85714	17.6471
+H	17.8166	2.85714	16.6386
+O	17.058	5.71429	0
+H	17.8166	5.71429	0.504284
+O	17.058	5.71429	2.85714
+H	17.8166	5.71429	3.36143
+H	17.8166	5.71429	2.35286
+O	17.058	5.71429	5.71429
+H	17.8166	5.71429	6.21857
+H	17.8166	5.71429	5.21
+O	17.058	5.71429	8.57143
+H	17.8166	5.71429	9.07571
+H	17.8166	5.71429	8.06714
+O	17.058	5.71429	11.4286
+H	17.8166	5.71429	11.9329
+H	17.8166	5.71429	10.9243
+O	17.058	5.71429	14.2857
+H	17.8166	5.71429	14.79
+H	17.8166	5.71429	13.7814
+O	17.058	5.71429	17.1429
+H	17.8166	5.71429	17.6471
+H	17.8166	5.71429	16.6386
+O	17.058	8.57143	0
+H	17.8166	8.57143	0.504284
+O	17.058	8.57143	2.85714
+H	17.8166	8.57143	3.36143
+H	17.8166	8.57143	2.35286
+O	17.058	8.57143	5.71429
+H	17.8166	8.57143	6.21857
+H	17.8166	8.57143	5.21
+O	17.058	8.57143	8.57143
+H	17.8166	8.57143	9.07571
+H	17.8166	8.57143	8.06714
+O	17.058	8.57143	11.4286
+H	17.8166	8.57143	11.9329
+H	17.8166	8.57143	10.9243
+O	17.058	8.57143	14.2857
+H	17.8166	8.57143	14.79
+H	17.8166	8.57143	13.7814
+O	17.058	8.57143	17.1429
+H	17.8166	8.57143	17.6471
+H	17.8166	8.57143	16.6386
+O	17.058	11.4286	0
+H	17.8166	11.4286	0.504284
+O	17.058	11.4286	2.85714
+H	17.8166	11.4286	3.36143
+H	17.8166	11.4286	2.35286
+O	17.058	11.4286	5.71429
+H	17.8166	11.4286	6.21857
+H	17.8166	11.4286	5.21
+O	17.058	11.4286	8.57143
+H	17.8166	11.4286	9.07571
+H	17.8166	11.4286	8.06714
+O	17.058	11.4286	11.4286
+H	17.8166	11.4286	11.9329
+H	17.8166	11.4286	10.9243
+O	17.058	11.4286	14.2857
+H	17.8166	11.4286	14.79
+H	17.8166	11.4286	13.7814
+O	17.058	11.4286	17.1429
+H	17.8166	11.4286	17.6471
+H	17.8166	11.4286	16.6386
+O	17.058	14.2857	0
+H	17.8166	14.2857	0.504284
+O	17.058	14.2857	2.85714
+H	17.8166	14.2857	3.36143
+H	17.8166	14.2857	2.35286
+O	17.058	14.2857	5.71429
+H	17.8166	14.2857	6.21857
+H	17.8166	14.2857	5.21
+O	17.058	14.2857	8.57143
+H	17.8166	14.2857	9.07571
+H	17.8166	14.2857	8.06714
+O	17.058	14.2857	11.4286
+H	17.8166	14.2857	11.9329
+H	17.8166	14.2857	10.9243
+O	17.058	14.2857	14.2857
+H	17.8166	14.2857	14.79
+H	17.8166	14.2857	13.7814
+O	17.058	14.2857	17.1429
+H	17.8166	14.2857	17.6471
+H	17.8166	14.2857	16.6386
+O	17.058	17.1429	0
+H	17.8166	17.1429	0.504284
+O	17.058	17.1429	2.85714
+H	17.8166	17.1429	3.36143
+H	17.8166	17.1429	2.35286
+O	17.058	17.1429	5.71429
+H	17.8166	17.1429	6.21857
+H	17.8166	17.1429	5.21
+O	17.058	17.1429	8.57143
+H	17.8166	17.1429	9.07571
+H	17.8166	17.1429	8.06714
+O	17.058	17.1429	11.4286
+H	17.8166	17.1429	11.9329
+H	17.8166	17.1429	10.9243
+O	17.058	17.1429	14.2857
+H	17.8166	17.1429	14.79
+H	17.8166	17.1429	13.7814
+O	17.058	17.1429	17.1429
+H	17.8166	17.1429	17.6471
+H	17.8166	17.1429	16.6386
Index: tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,58 @@
+# ATOMDATA	Id	name	resName	chainID	x=3	Type	neighbors=4	charge
+1	NA	SLES	1	17.397	20.231	11.737	Na	0	0	0	0	1.000000e+00	
+2	S	SLES	1	16.282	18.88	14.208	S	3	4	5	6	1.330000e+00	
+3	OS1	SLES	1	15.788	18.072	13.08	O	2	7	0	0	-2.800000e-01	
+4	OS2	SLES	1	15.674	20.071	13.658	O	2	0	0	0	-6.500000e-01	
+5	OS3	SLES	1	17.652	18.652	13.81	O	2	0	0	0	-6.500000e-01	
+6	OS4	SLES	1	15.761	18.284	15.406	O	2	0	0	0	-6.500000e-01	
+7	C2	SLES	1	15.018	16.938	13.128	C	3	8	9	10	-1.100000e-01	
+8	H2A	SLES	1	14.033	17.147	13.623	H	7	0	0	0	9.000000e-02	
+9	H2B	SLES	1	15.55	16.115	13.675	H	7	0	0	0	9.000000e-02	
+10	C1	SLES	1	14.84	16.605	11.631	C	7	11	12	13	-1.000000e-02	
+11	H1B	SLES	1	14.337	17.448	11.09	H	10	0	0	0	9.000000e-02	
+12	H1A	SLES	1	15.828	16.408	11.147	H	10	0	0	0	9.000000e-02	
+13	O1	SLES	1	14.087	15.49	11.279	O	10	14	0	0	-3.400000e-01	
+14	C2	SLES	1	13.503	14.727	12.319	C	13	15	16	17	-1.000000e-02	
+15	H2A	SLES	1	12.804	15.366	12.931	H	14	0	0	0	9.000000e-02	
+16	H2B	SLES	1	14.281	14.306	12.998	H	14	0	0	0	9.000000e-02	
+17	C1	SLES	1	12.786	13.897	11.193	C	14	18	19	20	-1.000000e-02	
+18	H1B	SLES	1	11.806	14.197	11.587	H	17	0	0	0	9.000000e-02	
+19	H1A	SLES	1	13.461	13.076	11.632	H	17	0	0	0	9.000000e-02	
+20	O1	SLES	1	12.309	12.793	10.468	O	17	21	0	0	-3.400000e-01	
+21	C1	SLES	1	11.479	11.857	11.141	C	20	22	23	24	-1.800000e-01	
+22	H11	SLES	1	10.639	12.291	11.752	H	21	0	0	0	9.000000e-02	
+23	H12	SLES	1	12.089	11.219	11.829	H	21	0	0	0	9.000000e-02	
+24	C2	SLES	1	10.959	11.079	9.933	C	21	25	26	27	-1.800000e-01	
+25	H21	SLES	1	10.299	11.683	9.265	H	24	0	0	0	9.000000e-02	
+26	H22	SLES	1	11.775	10.623	9.321	H	24	0	0	0	9.000000e-02	
+27	C3	SLES	1	10.166	10	10.552	C	24	28	29	30	-1.800000e-01	
+28	H31	SLES	1	9.374	10.53	11.148	H	27	0	0	0	9.000000e-02	
+29	H32	SLES	1	10.893	9.446	11.208	H	27	0	0	0	9.000000e-02	
+30	C4	SLES	1	9.47	8.973	9.719	C	27	31	32	33	-1.800000e-01	
+31	H41	SLES	1	8.721	9.443	9.035	H	30	0	0	0	9.000000e-02	
+32	H42	SLES	1	10.193	8.397	9.095	H	30	0	0	0	9.000000e-02	
+33	C5	SLES	1	8.845	8.159	10.86	C	30	34	35	36	-1.800000e-01	
+34	H51	SLES	1	8.187	8.811	11.494	H	33	0	0	0	9.000000e-02	
+35	H52	SLES	1	9.641	7.777	11.552	H	33	0	0	0	9.000000e-02	
+36	C6	SLES	1	8.033	6.996	10.484	C	33	37	38	39	-1.800000e-01	
+37	H61	SLES	1	7.025	7.151	10.956	H	36	0	0	0	9.000000e-02	
+38	H62	SLES	1	8.483	6.114	11.014	H	36	0	0	0	9.000000e-02	
+39	C7	SLES	1	7.888	6.707	8.985	C	36	40	41	42	-1.800000e-01	
+40	H71	SLES	1	7.373	7.516	8.415	H	39	0	0	0	9.000000e-02	
+41	H72	SLES	1	8.849	6.466	8.474	H	39	0	0	0	9.000000e-02	
+42	C8	SLES	1	7.025	5.5	9.062	C	39	43	44	45	-1.800000e-01	
+43	H81	SLES	1	6.09	5.813	9.606	H	42	0	0	0	9.000000e-02	
+44	H82	SLES	1	7.598	4.741	9.667	H	42	0	0	0	9.000000e-02	
+45	C9	SLES	1	6.583	4.808	7.82	C	42	46	47	48	-1.800000e-01	
+46	H91	SLES	1	5.987	5.501	7.185	H	45	0	0	0	9.000000e-02	
+47	H92	SLES	1	7.466	4.449	7.245	H	45	0	0	0	9.000000e-02	
+48	C10	SLES	1	5.753	3.675	8.42	C	45	49	50	51	-1.800000e-01	
+49	H10	SLES	1	4.924	4.1	9.048	H	48	0	0	0	9.000000e-02	
+50	H10	SLES	1	6.392	3.056	9.107	H	48	0	0	0	9.000000e-02	
+51	C11	SLES	1	5.134	2.748	7.425	C	48	52	53	54	-1.800000e-01	
+52	H11	SLES	1	4.484	3.362	6.759	H	51	0	0	0	9.000000e-02	
+53	H11	SLES	1	5.961	2.312	6.818	H	51	0	0	0	9.000000e-02	
+54	C12	SLES	1	4.337	1.67	8.165	C	51	55	56	57	-2.700000e-01	
+55	H12	SLES	1	3.268	1.727	7.882	H	54	0	0	0	9.000000e-02	
+56	H12	SLES	1	4.755	0.669	7.942	H	54	0	0	0	9.000000e-02	
+57	H12	SLES	1	4.381	1.794	9.275	H	54	0	0	0	9.000000e-02	
Index: tests/regression/Filling/FillVoidWithMolecule/pre/test.conf
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/pre/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillVoidWithMolecule/pre/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,83 @@
+# 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)
+20	
+0	20	
+0	0	20	
+
+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	2	# 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	8	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 8
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 9
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 10
Index: tests/regression/Filling/FillVoidWithMolecule/pre/water.data
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/pre/water.data	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillVoidWithMolecule/pre/water.data	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,4 @@
+# ATOMDATA	 	Charge	F	GroupMeasureTypeNo	GrpTypeNo	Id	Type	chainID	charge	extType	imprData	name	neighbors	occupancy	resName	resSeq	segID	stress	tempFactor	torsion	u	x
+	0	0	0	0	1	O	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0	0	0	
+	0	0	0	0	2	H	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0.758602	0	0.504284	
+	0	0	0	0	3	H	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0.758602	0	-0.504284	
Index: tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,34 @@
+### filling box
+
+AT_SETUP([Filling - filling void space in box])
+AT_KEYWORDS([filling])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
+AT_DATA([water.xyz], [[3
+ # test configuration, created by molecuilder test suite
+O       0.      0.      0.
+H       0.758602 0.     0.504284 
+H       0.758602 0.     -0.504284 
+]])
+AT_CHECK([../../molecuilder -i test.conf  -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
+AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Filling - filling void space in box with Undo])
+AT_KEYWORDS([filling])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
+AT_DATA([water.xyz], [[3
+ # test configuration, created by molecuilder test suite
+O       0.      0.      0.
+H       0.758602 0.     0.504284 
+H       0.758602 0.     -0.504284 
+]])
+AT_CHECK([../../molecuilder -i empty.conf  -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
+AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Filling - filling void space besides tenside micelle in box])
+AT_KEYWORDS([filling])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/*.data .], 0)
+AT_CHECK([../../molecuilder -i tensid.data  -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
+AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Filling/FillWithMolecule/post/test.conf
===================================================================
--- tests/regression/Filling/FillWithMolecule/post/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillWithMolecule/post/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,1089 @@
+# 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	3	# 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	680	# check every ..th steps
+MaxMinGapStopStep	1	# 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	680	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+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	680	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	680	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	680	# 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	678	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+Ion_Type3	335	8	1.0	3	3	15.99900000000	Oxygen	O
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 8
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 9
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 10
+Ion_Type3_1	0.000000000	0.000000000	0.504284000	0 # molecule nr 11
+Ion_Type1_9	0.758602000	0.000000000	1.008568000	0 # molecule nr 12
+Ion_Type1_10	0.758602000	0.000000000	0.000000000	0 # molecule nr 13
+Ion_Type3_2	0.000000000	0.000000000	3.361426857	0 # molecule nr 14
+Ion_Type1_11	0.758602000	0.000000000	3.865710857	0 # molecule nr 15
+Ion_Type1_12	0.758602000	0.000000000	2.857142857	0 # molecule nr 16
+Ion_Type3_3	0.000000000	0.000000000	6.218569714	0 # molecule nr 17
+Ion_Type1_13	0.758602000	0.000000000	6.722853714	0 # molecule nr 18
+Ion_Type1_14	0.758602000	0.000000000	5.714285714	0 # molecule nr 19
+Ion_Type3_4	0.000000000	0.000000000	9.075712571	0 # molecule nr 20
+Ion_Type1_15	0.758602000	0.000000000	9.579996571	0 # molecule nr 21
+Ion_Type1_16	0.758602000	0.000000000	8.571428571	0 # molecule nr 22
+Ion_Type3_5	0.000000000	0.000000000	11.932855429	0 # molecule nr 23
+Ion_Type1_17	0.758602000	0.000000000	12.437139429	0 # molecule nr 24
+Ion_Type1_18	0.758602000	0.000000000	11.428571429	0 # molecule nr 25
+Ion_Type3_6	0.000000000	0.000000000	14.789998286	0 # molecule nr 26
+Ion_Type1_19	0.758602000	0.000000000	15.294282286	0 # molecule nr 27
+Ion_Type1_20	0.758602000	0.000000000	14.285714286	0 # molecule nr 28
+Ion_Type3_7	0.000000000	0.000000000	17.647141143	0 # molecule nr 29
+Ion_Type1_21	0.758602000	0.000000000	18.151425143	0 # molecule nr 30
+Ion_Type1_22	0.758602000	0.000000000	17.142857143	0 # molecule nr 31
+Ion_Type3_8	0.000000000	2.857142857	0.504284000	0 # molecule nr 32
+Ion_Type1_23	0.758602000	2.857142857	1.008568000	0 # molecule nr 33
+Ion_Type1_24	0.758602000	2.857142857	0.000000000	0 # molecule nr 34
+Ion_Type3_9	0.000000000	2.857142857	3.361426857	0 # molecule nr 35
+Ion_Type1_25	0.758602000	2.857142857	3.865710857	0 # molecule nr 36
+Ion_Type1_26	0.758602000	2.857142857	2.857142857	0 # molecule nr 37
+Ion_Type3_10	0.000000000	2.857142857	6.218569714	0 # molecule nr 38
+Ion_Type1_27	0.758602000	2.857142857	6.722853714	0 # molecule nr 39
+Ion_Type1_28	0.758602000	2.857142857	5.714285714	0 # molecule nr 40
+Ion_Type3_11	0.000000000	2.857142857	9.075712571	0 # molecule nr 41
+Ion_Type1_29	0.758602000	2.857142857	9.579996571	0 # molecule nr 42
+Ion_Type1_30	0.758602000	2.857142857	8.571428571	0 # molecule nr 43
+Ion_Type3_12	0.000000000	2.857142857	11.932855429	0 # molecule nr 44
+Ion_Type1_31	0.758602000	2.857142857	12.437139429	0 # molecule nr 45
+Ion_Type1_32	0.758602000	2.857142857	11.428571429	0 # molecule nr 46
+Ion_Type3_13	0.000000000	2.857142857	14.789998286	0 # molecule nr 47
+Ion_Type1_33	0.758602000	2.857142857	15.294282286	0 # molecule nr 48
+Ion_Type1_34	0.758602000	2.857142857	14.285714286	0 # molecule nr 49
+Ion_Type3_14	0.000000000	2.857142857	17.647141143	0 # molecule nr 50
+Ion_Type1_35	0.758602000	2.857142857	18.151425143	0 # molecule nr 51
+Ion_Type1_36	0.758602000	2.857142857	17.142857143	0 # molecule nr 52
+Ion_Type3_15	0.000000000	5.714285714	0.504284000	0 # molecule nr 53
+Ion_Type1_37	0.758602000	5.714285714	1.008568000	0 # molecule nr 54
+Ion_Type1_38	0.758602000	5.714285714	0.000000000	0 # molecule nr 55
+Ion_Type3_16	0.000000000	5.714285714	3.361426857	0 # molecule nr 56
+Ion_Type1_39	0.758602000	5.714285714	3.865710857	0 # molecule nr 57
+Ion_Type1_40	0.758602000	5.714285714	2.857142857	0 # molecule nr 58
+Ion_Type3_17	0.000000000	5.714285714	6.218569714	0 # molecule nr 59
+Ion_Type1_41	0.758602000	5.714285714	6.722853714	0 # molecule nr 60
+Ion_Type1_42	0.758602000	5.714285714	5.714285714	0 # molecule nr 61
+Ion_Type3_18	0.000000000	5.714285714	9.075712571	0 # molecule nr 62
+Ion_Type1_43	0.758602000	5.714285714	9.579996571	0 # molecule nr 63
+Ion_Type1_44	0.758602000	5.714285714	8.571428571	0 # molecule nr 64
+Ion_Type3_19	0.000000000	5.714285714	11.932855429	0 # molecule nr 65
+Ion_Type1_45	0.758602000	5.714285714	12.437139429	0 # molecule nr 66
+Ion_Type1_46	0.758602000	5.714285714	11.428571429	0 # molecule nr 67
+Ion_Type3_20	0.000000000	5.714285714	14.789998286	0 # molecule nr 68
+Ion_Type1_47	0.758602000	5.714285714	15.294282286	0 # molecule nr 69
+Ion_Type1_48	0.758602000	5.714285714	14.285714286	0 # molecule nr 70
+Ion_Type3_21	0.000000000	5.714285714	17.647141143	0 # molecule nr 71
+Ion_Type1_49	0.758602000	5.714285714	18.151425143	0 # molecule nr 72
+Ion_Type1_50	0.758602000	5.714285714	17.142857143	0 # molecule nr 73
+Ion_Type3_22	0.000000000	8.571428571	0.504284000	0 # molecule nr 74
+Ion_Type1_51	0.758602000	8.571428571	1.008568000	0 # molecule nr 75
+Ion_Type1_52	0.758602000	8.571428571	0.000000000	0 # molecule nr 76
+Ion_Type3_23	0.000000000	8.571428571	3.361426857	0 # molecule nr 77
+Ion_Type1_53	0.758602000	8.571428571	3.865710857	0 # molecule nr 78
+Ion_Type1_54	0.758602000	8.571428571	2.857142857	0 # molecule nr 79
+Ion_Type3_24	0.000000000	8.571428571	6.218569714	0 # molecule nr 80
+Ion_Type1_55	0.758602000	8.571428571	6.722853714	0 # molecule nr 81
+Ion_Type1_56	0.758602000	8.571428571	5.714285714	0 # molecule nr 82
+Ion_Type3_25	0.000000000	8.571428571	9.075712571	0 # molecule nr 83
+Ion_Type1_57	0.758602000	8.571428571	9.579996571	0 # molecule nr 84
+Ion_Type1_58	0.758602000	8.571428571	8.571428571	0 # molecule nr 85
+Ion_Type3_26	0.000000000	8.571428571	11.932855429	0 # molecule nr 86
+Ion_Type1_59	0.758602000	8.571428571	12.437139429	0 # molecule nr 87
+Ion_Type1_60	0.758602000	8.571428571	11.428571429	0 # molecule nr 88
+Ion_Type3_27	0.000000000	8.571428571	14.789998286	0 # molecule nr 89
+Ion_Type1_61	0.758602000	8.571428571	15.294282286	0 # molecule nr 90
+Ion_Type1_62	0.758602000	8.571428571	14.285714286	0 # molecule nr 91
+Ion_Type3_28	0.000000000	8.571428571	17.647141143	0 # molecule nr 92
+Ion_Type1_63	0.758602000	8.571428571	18.151425143	0 # molecule nr 93
+Ion_Type1_64	0.758602000	8.571428571	17.142857143	0 # molecule nr 94
+Ion_Type3_29	0.000000000	11.428571429	0.504284000	0 # molecule nr 95
+Ion_Type1_65	0.758602000	11.428571429	1.008568000	0 # molecule nr 96
+Ion_Type1_66	0.758602000	11.428571429	0.000000000	0 # molecule nr 97
+Ion_Type3_30	0.000000000	11.428571429	3.361426857	0 # molecule nr 98
+Ion_Type1_67	0.758602000	11.428571429	3.865710857	0 # molecule nr 99
+Ion_Type1_68	0.758602000	11.428571429	2.857142857	0 # molecule nr 100
+Ion_Type3_31	0.000000000	11.428571429	6.218569714	0 # molecule nr 101
+Ion_Type1_69	0.758602000	11.428571429	6.722853714	0 # molecule nr 102
+Ion_Type1_70	0.758602000	11.428571429	5.714285714	0 # molecule nr 103
+Ion_Type3_32	0.000000000	11.428571429	9.075712571	0 # molecule nr 104
+Ion_Type1_71	0.758602000	11.428571429	9.579996571	0 # molecule nr 105
+Ion_Type1_72	0.758602000	11.428571429	8.571428571	0 # molecule nr 106
+Ion_Type3_33	0.000000000	11.428571429	11.932855429	0 # molecule nr 107
+Ion_Type1_73	0.758602000	11.428571429	12.437139429	0 # molecule nr 108
+Ion_Type1_74	0.758602000	11.428571429	11.428571429	0 # molecule nr 109
+Ion_Type3_34	0.000000000	11.428571429	14.789998286	0 # molecule nr 110
+Ion_Type1_75	0.758602000	11.428571429	15.294282286	0 # molecule nr 111
+Ion_Type1_76	0.758602000	11.428571429	14.285714286	0 # molecule nr 112
+Ion_Type3_35	0.000000000	11.428571429	17.647141143	0 # molecule nr 113
+Ion_Type1_77	0.758602000	11.428571429	18.151425143	0 # molecule nr 114
+Ion_Type1_78	0.758602000	11.428571429	17.142857143	0 # molecule nr 115
+Ion_Type3_36	0.000000000	14.285714286	0.504284000	0 # molecule nr 116
+Ion_Type1_79	0.758602000	14.285714286	1.008568000	0 # molecule nr 117
+Ion_Type1_80	0.758602000	14.285714286	0.000000000	0 # molecule nr 118
+Ion_Type3_37	0.000000000	14.285714286	3.361426857	0 # molecule nr 119
+Ion_Type1_81	0.758602000	14.285714286	3.865710857	0 # molecule nr 120
+Ion_Type1_82	0.758602000	14.285714286	2.857142857	0 # molecule nr 121
+Ion_Type3_38	0.000000000	14.285714286	6.218569714	0 # molecule nr 122
+Ion_Type1_83	0.758602000	14.285714286	6.722853714	0 # molecule nr 123
+Ion_Type1_84	0.758602000	14.285714286	5.714285714	0 # molecule nr 124
+Ion_Type3_39	0.000000000	14.285714286	9.075712571	0 # molecule nr 125
+Ion_Type1_85	0.758602000	14.285714286	9.579996571	0 # molecule nr 126
+Ion_Type1_86	0.758602000	14.285714286	8.571428571	0 # molecule nr 127
+Ion_Type3_40	0.000000000	14.285714286	11.932855429	0 # molecule nr 128
+Ion_Type1_87	0.758602000	14.285714286	12.437139429	0 # molecule nr 129
+Ion_Type1_88	0.758602000	14.285714286	11.428571429	0 # molecule nr 130
+Ion_Type3_41	0.000000000	14.285714286	14.789998286	0 # molecule nr 131
+Ion_Type1_89	0.758602000	14.285714286	15.294282286	0 # molecule nr 132
+Ion_Type1_90	0.758602000	14.285714286	14.285714286	0 # molecule nr 133
+Ion_Type3_42	0.000000000	14.285714286	17.647141143	0 # molecule nr 134
+Ion_Type1_91	0.758602000	14.285714286	18.151425143	0 # molecule nr 135
+Ion_Type1_92	0.758602000	14.285714286	17.142857143	0 # molecule nr 136
+Ion_Type3_43	0.000000000	17.142857143	0.504284000	0 # molecule nr 137
+Ion_Type1_93	0.758602000	17.142857143	1.008568000	0 # molecule nr 138
+Ion_Type1_94	0.758602000	17.142857143	0.000000000	0 # molecule nr 139
+Ion_Type3_44	0.000000000	17.142857143	3.361426857	0 # molecule nr 140
+Ion_Type1_95	0.758602000	17.142857143	3.865710857	0 # molecule nr 141
+Ion_Type1_96	0.758602000	17.142857143	2.857142857	0 # molecule nr 142
+Ion_Type3_45	0.000000000	17.142857143	6.218569714	0 # molecule nr 143
+Ion_Type1_97	0.758602000	17.142857143	6.722853714	0 # molecule nr 144
+Ion_Type1_98	0.758602000	17.142857143	5.714285714	0 # molecule nr 145
+Ion_Type3_46	0.000000000	17.142857143	9.075712571	0 # molecule nr 146
+Ion_Type1_99	0.758602000	17.142857143	9.579996571	0 # molecule nr 147
+Ion_Type1_100	0.758602000	17.142857143	8.571428571	0 # molecule nr 148
+Ion_Type3_47	0.000000000	17.142857143	11.932855429	0 # molecule nr 149
+Ion_Type1_101	0.758602000	17.142857143	12.437139429	0 # molecule nr 150
+Ion_Type1_102	0.758602000	17.142857143	11.428571429	0 # molecule nr 151
+Ion_Type3_48	0.000000000	17.142857143	14.789998286	0 # molecule nr 152
+Ion_Type1_103	0.758602000	17.142857143	15.294282286	0 # molecule nr 153
+Ion_Type1_104	0.758602000	17.142857143	14.285714286	0 # molecule nr 154
+Ion_Type3_49	0.000000000	17.142857143	17.647141143	0 # molecule nr 155
+Ion_Type1_105	0.758602000	17.142857143	18.151425143	0 # molecule nr 156
+Ion_Type1_106	0.758602000	17.142857143	17.142857143	0 # molecule nr 157
+Ion_Type3_50	2.857142857	0.000000000	0.504284000	0 # molecule nr 158
+Ion_Type1_107	3.615744857	0.000000000	1.008568000	0 # molecule nr 159
+Ion_Type1_108	3.615744857	0.000000000	0.000000000	0 # molecule nr 160
+Ion_Type3_51	2.857142857	0.000000000	3.361426857	0 # molecule nr 161
+Ion_Type1_109	3.615744857	0.000000000	3.865710857	0 # molecule nr 162
+Ion_Type1_110	3.615744857	0.000000000	2.857142857	0 # molecule nr 163
+Ion_Type3_52	2.857142857	0.000000000	6.218569714	0 # molecule nr 164
+Ion_Type1_111	3.615744857	0.000000000	6.722853714	0 # molecule nr 165
+Ion_Type1_112	3.615744857	0.000000000	5.714285714	0 # molecule nr 166
+Ion_Type3_53	2.857142857	0.000000000	9.075712571	0 # molecule nr 167
+Ion_Type1_113	3.615744857	0.000000000	9.579996571	0 # molecule nr 168
+Ion_Type1_114	3.615744857	0.000000000	8.571428571	0 # molecule nr 169
+Ion_Type3_54	2.857142857	0.000000000	11.932855429	0 # molecule nr 170
+Ion_Type1_115	3.615744857	0.000000000	12.437139429	0 # molecule nr 171
+Ion_Type1_116	3.615744857	0.000000000	11.428571429	0 # molecule nr 172
+Ion_Type3_55	2.857142857	0.000000000	14.789998286	0 # molecule nr 173
+Ion_Type1_117	3.615744857	0.000000000	15.294282286	0 # molecule nr 174
+Ion_Type1_118	3.615744857	0.000000000	14.285714286	0 # molecule nr 175
+Ion_Type3_56	2.857142857	0.000000000	17.647141143	0 # molecule nr 176
+Ion_Type1_119	3.615744857	0.000000000	18.151425143	0 # molecule nr 177
+Ion_Type1_120	3.615744857	0.000000000	17.142857143	0 # molecule nr 178
+Ion_Type3_57	2.857142857	2.857142857	0.504284000	0 # molecule nr 179
+Ion_Type1_121	3.615744857	2.857142857	1.008568000	0 # molecule nr 180
+Ion_Type1_122	3.615744857	2.857142857	0.000000000	0 # molecule nr 181
+Ion_Type3_58	2.857142857	2.857142857	3.361426857	0 # molecule nr 182
+Ion_Type1_123	3.615744857	2.857142857	3.865710857	0 # molecule nr 183
+Ion_Type1_124	3.615744857	2.857142857	2.857142857	0 # molecule nr 184
+Ion_Type3_59	2.857142857	2.857142857	6.218569714	0 # molecule nr 185
+Ion_Type1_125	3.615744857	2.857142857	6.722853714	0 # molecule nr 186
+Ion_Type1_126	3.615744857	2.857142857	5.714285714	0 # molecule nr 187
+Ion_Type3_60	2.857142857	2.857142857	9.075712571	0 # molecule nr 188
+Ion_Type1_127	3.615744857	2.857142857	9.579996571	0 # molecule nr 189
+Ion_Type1_128	3.615744857	2.857142857	8.571428571	0 # molecule nr 190
+Ion_Type3_61	2.857142857	2.857142857	11.932855429	0 # molecule nr 191
+Ion_Type1_129	3.615744857	2.857142857	12.437139429	0 # molecule nr 192
+Ion_Type1_130	3.615744857	2.857142857	11.428571429	0 # molecule nr 193
+Ion_Type3_62	2.857142857	2.857142857	14.789998286	0 # molecule nr 194
+Ion_Type1_131	3.615744857	2.857142857	15.294282286	0 # molecule nr 195
+Ion_Type1_132	3.615744857	2.857142857	14.285714286	0 # molecule nr 196
+Ion_Type3_63	2.857142857	2.857142857	17.647141143	0 # molecule nr 197
+Ion_Type1_133	3.615744857	2.857142857	18.151425143	0 # molecule nr 198
+Ion_Type1_134	3.615744857	2.857142857	17.142857143	0 # molecule nr 199
+Ion_Type3_64	2.857142857	5.714285714	0.504284000	0 # molecule nr 200
+Ion_Type1_135	3.615744857	5.714285714	1.008568000	0 # molecule nr 201
+Ion_Type1_136	3.615744857	5.714285714	0.000000000	0 # molecule nr 202
+Ion_Type3_65	2.857142857	5.714285714	3.361426857	0 # molecule nr 203
+Ion_Type1_137	3.615744857	5.714285714	3.865710857	0 # molecule nr 204
+Ion_Type1_138	3.615744857	5.714285714	2.857142857	0 # molecule nr 205
+Ion_Type3_66	2.857142857	5.714285714	6.218569714	0 # molecule nr 206
+Ion_Type1_139	3.615744857	5.714285714	6.722853714	0 # molecule nr 207
+Ion_Type1_140	3.615744857	5.714285714	5.714285714	0 # molecule nr 208
+Ion_Type3_67	2.857142857	5.714285714	9.075712571	0 # molecule nr 209
+Ion_Type1_141	3.615744857	5.714285714	9.579996571	0 # molecule nr 210
+Ion_Type1_142	3.615744857	5.714285714	8.571428571	0 # molecule nr 211
+Ion_Type3_68	2.857142857	5.714285714	11.932855429	0 # molecule nr 212
+Ion_Type1_143	3.615744857	5.714285714	12.437139429	0 # molecule nr 213
+Ion_Type1_144	3.615744857	5.714285714	11.428571429	0 # molecule nr 214
+Ion_Type3_69	2.857142857	5.714285714	14.789998286	0 # molecule nr 215
+Ion_Type1_145	3.615744857	5.714285714	15.294282286	0 # molecule nr 216
+Ion_Type1_146	3.615744857	5.714285714	14.285714286	0 # molecule nr 217
+Ion_Type3_70	2.857142857	5.714285714	17.647141143	0 # molecule nr 218
+Ion_Type1_147	3.615744857	5.714285714	18.151425143	0 # molecule nr 219
+Ion_Type1_148	3.615744857	5.714285714	17.142857143	0 # molecule nr 220
+Ion_Type3_71	2.857142857	8.571428571	0.504284000	0 # molecule nr 221
+Ion_Type1_149	3.615744857	8.571428571	1.008568000	0 # molecule nr 222
+Ion_Type1_150	3.615744857	8.571428571	0.000000000	0 # molecule nr 223
+Ion_Type3_72	2.857142857	8.571428571	3.361426857	0 # molecule nr 224
+Ion_Type1_151	3.615744857	8.571428571	3.865710857	0 # molecule nr 225
+Ion_Type1_152	3.615744857	8.571428571	2.857142857	0 # molecule nr 226
+Ion_Type3_73	2.857142857	8.571428571	6.218569714	0 # molecule nr 227
+Ion_Type1_153	3.615744857	8.571428571	6.722853714	0 # molecule nr 228
+Ion_Type1_154	3.615744857	8.571428571	5.714285714	0 # molecule nr 229
+Ion_Type3_74	2.857142857	8.571428571	9.075712571	0 # molecule nr 230
+Ion_Type1_155	3.615744857	8.571428571	9.579996571	0 # molecule nr 231
+Ion_Type1_156	3.615744857	8.571428571	8.571428571	0 # molecule nr 232
+Ion_Type3_75	2.857142857	8.571428571	11.932855429	0 # molecule nr 233
+Ion_Type1_157	3.615744857	8.571428571	12.437139429	0 # molecule nr 234
+Ion_Type1_158	3.615744857	8.571428571	11.428571429	0 # molecule nr 235
+Ion_Type3_76	2.857142857	8.571428571	14.789998286	0 # molecule nr 236
+Ion_Type1_159	3.615744857	8.571428571	15.294282286	0 # molecule nr 237
+Ion_Type1_160	3.615744857	8.571428571	14.285714286	0 # molecule nr 238
+Ion_Type3_77	2.857142857	8.571428571	17.647141143	0 # molecule nr 239
+Ion_Type1_161	3.615744857	8.571428571	18.151425143	0 # molecule nr 240
+Ion_Type1_162	3.615744857	8.571428571	17.142857143	0 # molecule nr 241
+Ion_Type3_78	2.857142857	11.428571429	0.504284000	0 # molecule nr 242
+Ion_Type1_163	3.615744857	11.428571429	1.008568000	0 # molecule nr 243
+Ion_Type1_164	3.615744857	11.428571429	0.000000000	0 # molecule nr 244
+Ion_Type3_79	2.857142857	11.428571429	3.361426857	0 # molecule nr 245
+Ion_Type1_165	3.615744857	11.428571429	3.865710857	0 # molecule nr 246
+Ion_Type1_166	3.615744857	11.428571429	2.857142857	0 # molecule nr 247
+Ion_Type3_80	2.857142857	11.428571429	6.218569714	0 # molecule nr 248
+Ion_Type1_167	3.615744857	11.428571429	6.722853714	0 # molecule nr 249
+Ion_Type1_168	3.615744857	11.428571429	5.714285714	0 # molecule nr 250
+Ion_Type3_81	2.857142857	11.428571429	9.075712571	0 # molecule nr 251
+Ion_Type1_169	3.615744857	11.428571429	9.579996571	0 # molecule nr 252
+Ion_Type1_170	3.615744857	11.428571429	8.571428571	0 # molecule nr 253
+Ion_Type3_82	2.857142857	11.428571429	11.932855429	0 # molecule nr 254
+Ion_Type1_171	3.615744857	11.428571429	12.437139429	0 # molecule nr 255
+Ion_Type1_172	3.615744857	11.428571429	11.428571429	0 # molecule nr 256
+Ion_Type3_83	2.857142857	11.428571429	14.789998286	0 # molecule nr 257
+Ion_Type1_173	3.615744857	11.428571429	15.294282286	0 # molecule nr 258
+Ion_Type1_174	3.615744857	11.428571429	14.285714286	0 # molecule nr 259
+Ion_Type3_84	2.857142857	11.428571429	17.647141143	0 # molecule nr 260
+Ion_Type1_175	3.615744857	11.428571429	18.151425143	0 # molecule nr 261
+Ion_Type1_176	3.615744857	11.428571429	17.142857143	0 # molecule nr 262
+Ion_Type3_85	2.857142857	14.285714286	0.504284000	0 # molecule nr 263
+Ion_Type1_177	3.615744857	14.285714286	1.008568000	0 # molecule nr 264
+Ion_Type1_178	3.615744857	14.285714286	0.000000000	0 # molecule nr 265
+Ion_Type3_86	2.857142857	14.285714286	3.361426857	0 # molecule nr 266
+Ion_Type1_179	3.615744857	14.285714286	3.865710857	0 # molecule nr 267
+Ion_Type1_180	3.615744857	14.285714286	2.857142857	0 # molecule nr 268
+Ion_Type3_87	2.857142857	14.285714286	6.218569714	0 # molecule nr 269
+Ion_Type1_181	3.615744857	14.285714286	6.722853714	0 # molecule nr 270
+Ion_Type1_182	3.615744857	14.285714286	5.714285714	0 # molecule nr 271
+Ion_Type3_88	2.857142857	14.285714286	9.075712571	0 # molecule nr 272
+Ion_Type1_183	3.615744857	14.285714286	9.579996571	0 # molecule nr 273
+Ion_Type1_184	3.615744857	14.285714286	8.571428571	0 # molecule nr 274
+Ion_Type3_89	2.857142857	14.285714286	11.932855429	0 # molecule nr 275
+Ion_Type1_185	3.615744857	14.285714286	12.437139429	0 # molecule nr 276
+Ion_Type1_186	3.615744857	14.285714286	11.428571429	0 # molecule nr 277
+Ion_Type3_90	2.857142857	14.285714286	14.789998286	0 # molecule nr 278
+Ion_Type1_187	3.615744857	14.285714286	15.294282286	0 # molecule nr 279
+Ion_Type1_188	3.615744857	14.285714286	14.285714286	0 # molecule nr 280
+Ion_Type3_91	2.857142857	14.285714286	17.647141143	0 # molecule nr 281
+Ion_Type1_189	3.615744857	14.285714286	18.151425143	0 # molecule nr 282
+Ion_Type1_190	3.615744857	14.285714286	17.142857143	0 # molecule nr 283
+Ion_Type3_92	2.857142857	17.142857143	0.504284000	0 # molecule nr 284
+Ion_Type1_191	3.615744857	17.142857143	1.008568000	0 # molecule nr 285
+Ion_Type1_192	3.615744857	17.142857143	0.000000000	0 # molecule nr 286
+Ion_Type3_93	2.857142857	17.142857143	3.361426857	0 # molecule nr 287
+Ion_Type1_193	3.615744857	17.142857143	3.865710857	0 # molecule nr 288
+Ion_Type1_194	3.615744857	17.142857143	2.857142857	0 # molecule nr 289
+Ion_Type3_94	2.857142857	17.142857143	6.218569714	0 # molecule nr 290
+Ion_Type1_195	3.615744857	17.142857143	6.722853714	0 # molecule nr 291
+Ion_Type1_196	3.615744857	17.142857143	5.714285714	0 # molecule nr 292
+Ion_Type3_95	2.857142857	17.142857143	9.075712571	0 # molecule nr 293
+Ion_Type1_197	3.615744857	17.142857143	9.579996571	0 # molecule nr 294
+Ion_Type1_198	3.615744857	17.142857143	8.571428571	0 # molecule nr 295
+Ion_Type3_96	2.857142857	17.142857143	11.932855429	0 # molecule nr 296
+Ion_Type1_199	3.615744857	17.142857143	12.437139429	0 # molecule nr 297
+Ion_Type1_200	3.615744857	17.142857143	11.428571429	0 # molecule nr 298
+Ion_Type3_97	2.857142857	17.142857143	14.789998286	0 # molecule nr 299
+Ion_Type1_201	3.615744857	17.142857143	15.294282286	0 # molecule nr 300
+Ion_Type1_202	3.615744857	17.142857143	14.285714286	0 # molecule nr 301
+Ion_Type3_98	2.857142857	17.142857143	17.647141143	0 # molecule nr 302
+Ion_Type1_203	3.615744857	17.142857143	18.151425143	0 # molecule nr 303
+Ion_Type1_204	3.615744857	17.142857143	17.142857143	0 # molecule nr 304
+Ion_Type3_99	5.714285714	0.000000000	0.504284000	0 # molecule nr 305
+Ion_Type1_205	6.472887714	0.000000000	1.008568000	0 # molecule nr 306
+Ion_Type1_206	6.472887714	0.000000000	0.000000000	0 # molecule nr 307
+Ion_Type3_100	5.714285714	0.000000000	3.361426857	0 # molecule nr 308
+Ion_Type1_207	6.472887714	0.000000000	3.865710857	0 # molecule nr 309
+Ion_Type1_208	6.472887714	0.000000000	2.857142857	0 # molecule nr 310
+Ion_Type3_101	5.714285714	0.000000000	6.218569714	0 # molecule nr 311
+Ion_Type1_209	6.472887714	0.000000000	6.722853714	0 # molecule nr 312
+Ion_Type1_210	6.472887714	0.000000000	5.714285714	0 # molecule nr 313
+Ion_Type3_102	5.714285714	0.000000000	9.075712571	0 # molecule nr 314
+Ion_Type1_211	6.472887714	0.000000000	9.579996571	0 # molecule nr 315
+Ion_Type1_212	6.472887714	0.000000000	8.571428571	0 # molecule nr 316
+Ion_Type3_103	5.714285714	0.000000000	11.932855429	0 # molecule nr 317
+Ion_Type1_213	6.472887714	0.000000000	12.437139429	0 # molecule nr 318
+Ion_Type1_214	6.472887714	0.000000000	11.428571429	0 # molecule nr 319
+Ion_Type3_104	5.714285714	0.000000000	14.789998286	0 # molecule nr 320
+Ion_Type1_215	6.472887714	0.000000000	15.294282286	0 # molecule nr 321
+Ion_Type1_216	6.472887714	0.000000000	14.285714286	0 # molecule nr 322
+Ion_Type3_105	5.714285714	0.000000000	17.647141143	0 # molecule nr 323
+Ion_Type1_217	6.472887714	0.000000000	18.151425143	0 # molecule nr 324
+Ion_Type1_218	6.472887714	0.000000000	17.142857143	0 # molecule nr 325
+Ion_Type3_106	5.714285714	2.857142857	0.504284000	0 # molecule nr 326
+Ion_Type1_219	6.472887714	2.857142857	0.000000000	0 # molecule nr 327
+Ion_Type3_107	5.714285714	2.857142857	6.218569714	0 # molecule nr 328
+Ion_Type1_220	6.472887714	2.857142857	6.722853714	0 # molecule nr 329
+Ion_Type3_108	5.714285714	2.857142857	9.075712571	0 # molecule nr 330
+Ion_Type1_221	6.472887714	2.857142857	9.579996571	0 # molecule nr 331
+Ion_Type1_222	6.472887714	2.857142857	8.571428571	0 # molecule nr 332
+Ion_Type3_109	5.714285714	2.857142857	11.932855429	0 # molecule nr 333
+Ion_Type1_223	6.472887714	2.857142857	12.437139429	0 # molecule nr 334
+Ion_Type1_224	6.472887714	2.857142857	11.428571429	0 # molecule nr 335
+Ion_Type3_110	5.714285714	2.857142857	14.789998286	0 # molecule nr 336
+Ion_Type1_225	6.472887714	2.857142857	15.294282286	0 # molecule nr 337
+Ion_Type1_226	6.472887714	2.857142857	14.285714286	0 # molecule nr 338
+Ion_Type3_111	5.714285714	2.857142857	17.647141143	0 # molecule nr 339
+Ion_Type1_227	6.472887714	2.857142857	18.151425143	0 # molecule nr 340
+Ion_Type1_228	6.472887714	2.857142857	17.142857143	0 # molecule nr 341
+Ion_Type3_112	5.714285714	5.714285714	0.504284000	0 # molecule nr 342
+Ion_Type1_229	6.472887714	5.714285714	1.008568000	0 # molecule nr 343
+Ion_Type1_230	6.472887714	5.714285714	0.000000000	0 # molecule nr 344
+Ion_Type3_113	5.714285714	5.714285714	6.218569714	0 # molecule nr 345
+Ion_Type1_231	6.472887714	5.714285714	6.722853714	0 # molecule nr 346
+Ion_Type1_232	6.472887714	5.714285714	5.714285714	0 # molecule nr 347
+Ion_Type3_114	5.714285714	5.714285714	9.075712571	0 # molecule nr 348
+Ion_Type1_233	6.472887714	5.714285714	9.579996571	0 # molecule nr 349
+Ion_Type1_234	6.472887714	5.714285714	8.571428571	0 # molecule nr 350
+Ion_Type3_115	5.714285714	5.714285714	11.932855429	0 # molecule nr 351
+Ion_Type1_235	6.472887714	5.714285714	12.437139429	0 # molecule nr 352
+Ion_Type1_236	6.472887714	5.714285714	11.428571429	0 # molecule nr 353
+Ion_Type3_116	5.714285714	5.714285714	14.789998286	0 # molecule nr 354
+Ion_Type1_237	6.472887714	5.714285714	15.294282286	0 # molecule nr 355
+Ion_Type1_238	6.472887714	5.714285714	14.285714286	0 # molecule nr 356
+Ion_Type3_117	5.714285714	5.714285714	17.647141143	0 # molecule nr 357
+Ion_Type1_239	6.472887714	5.714285714	18.151425143	0 # molecule nr 358
+Ion_Type1_240	6.472887714	5.714285714	17.142857143	0 # molecule nr 359
+Ion_Type3_118	5.714285714	8.571428571	0.504284000	0 # molecule nr 360
+Ion_Type1_241	6.472887714	8.571428571	1.008568000	0 # molecule nr 361
+Ion_Type1_242	6.472887714	8.571428571	0.000000000	0 # molecule nr 362
+Ion_Type3_119	5.714285714	8.571428571	3.361426857	0 # molecule nr 363
+Ion_Type1_243	6.472887714	8.571428571	3.865710857	0 # molecule nr 364
+Ion_Type1_244	6.472887714	8.571428571	2.857142857	0 # molecule nr 365
+Ion_Type3_120	5.714285714	8.571428571	6.218569714	0 # molecule nr 366
+Ion_Type1_245	6.472887714	8.571428571	6.722853714	0 # molecule nr 367
+Ion_Type1_246	6.472887714	8.571428571	5.714285714	0 # molecule nr 368
+Ion_Type3_121	5.714285714	8.571428571	9.075712571	0 # molecule nr 369
+Ion_Type1_247	6.472887714	8.571428571	9.579996571	0 # molecule nr 370
+Ion_Type1_248	6.472887714	8.571428571	8.571428571	0 # molecule nr 371
+Ion_Type3_122	5.714285714	8.571428571	11.932855429	0 # molecule nr 372
+Ion_Type1_249	6.472887714	8.571428571	12.437139429	0 # molecule nr 373
+Ion_Type1_250	6.472887714	8.571428571	11.428571429	0 # molecule nr 374
+Ion_Type3_123	5.714285714	8.571428571	14.789998286	0 # molecule nr 375
+Ion_Type1_251	6.472887714	8.571428571	15.294282286	0 # molecule nr 376
+Ion_Type1_252	6.472887714	8.571428571	14.285714286	0 # molecule nr 377
+Ion_Type3_124	5.714285714	8.571428571	17.647141143	0 # molecule nr 378
+Ion_Type1_253	6.472887714	8.571428571	18.151425143	0 # molecule nr 379
+Ion_Type1_254	6.472887714	8.571428571	17.142857143	0 # molecule nr 380
+Ion_Type3_125	5.714285714	11.428571429	0.504284000	0 # molecule nr 381
+Ion_Type1_255	6.472887714	11.428571429	1.008568000	0 # molecule nr 382
+Ion_Type1_256	6.472887714	11.428571429	0.000000000	0 # molecule nr 383
+Ion_Type3_126	5.714285714	11.428571429	3.361426857	0 # molecule nr 384
+Ion_Type1_257	6.472887714	11.428571429	3.865710857	0 # molecule nr 385
+Ion_Type1_258	6.472887714	11.428571429	2.857142857	0 # molecule nr 386
+Ion_Type3_127	5.714285714	11.428571429	6.218569714	0 # molecule nr 387
+Ion_Type1_259	6.472887714	11.428571429	6.722853714	0 # molecule nr 388
+Ion_Type1_260	6.472887714	11.428571429	5.714285714	0 # molecule nr 389
+Ion_Type3_128	5.714285714	11.428571429	9.075712571	0 # molecule nr 390
+Ion_Type1_261	6.472887714	11.428571429	9.579996571	0 # molecule nr 391
+Ion_Type1_262	6.472887714	11.428571429	8.571428571	0 # molecule nr 392
+Ion_Type3_129	5.714285714	11.428571429	11.932855429	0 # molecule nr 393
+Ion_Type1_263	6.472887714	11.428571429	12.437139429	0 # molecule nr 394
+Ion_Type1_264	6.472887714	11.428571429	11.428571429	0 # molecule nr 395
+Ion_Type3_130	5.714285714	11.428571429	14.789998286	0 # molecule nr 396
+Ion_Type1_265	6.472887714	11.428571429	15.294282286	0 # molecule nr 397
+Ion_Type1_266	6.472887714	11.428571429	14.285714286	0 # molecule nr 398
+Ion_Type3_131	5.714285714	11.428571429	17.647141143	0 # molecule nr 399
+Ion_Type1_267	6.472887714	11.428571429	18.151425143	0 # molecule nr 400
+Ion_Type1_268	6.472887714	11.428571429	17.142857143	0 # molecule nr 401
+Ion_Type3_132	5.714285714	14.285714286	0.504284000	0 # molecule nr 402
+Ion_Type1_269	6.472887714	14.285714286	1.008568000	0 # molecule nr 403
+Ion_Type1_270	6.472887714	14.285714286	0.000000000	0 # molecule nr 404
+Ion_Type3_133	5.714285714	14.285714286	3.361426857	0 # molecule nr 405
+Ion_Type1_271	6.472887714	14.285714286	3.865710857	0 # molecule nr 406
+Ion_Type1_272	6.472887714	14.285714286	2.857142857	0 # molecule nr 407
+Ion_Type3_134	5.714285714	14.285714286	6.218569714	0 # molecule nr 408
+Ion_Type1_273	6.472887714	14.285714286	6.722853714	0 # molecule nr 409
+Ion_Type1_274	6.472887714	14.285714286	5.714285714	0 # molecule nr 410
+Ion_Type3_135	5.714285714	14.285714286	9.075712571	0 # molecule nr 411
+Ion_Type1_275	6.472887714	14.285714286	9.579996571	0 # molecule nr 412
+Ion_Type1_276	6.472887714	14.285714286	8.571428571	0 # molecule nr 413
+Ion_Type3_136	5.714285714	14.285714286	11.932855429	0 # molecule nr 414
+Ion_Type1_277	6.472887714	14.285714286	12.437139429	0 # molecule nr 415
+Ion_Type1_278	6.472887714	14.285714286	11.428571429	0 # molecule nr 416
+Ion_Type3_137	5.714285714	14.285714286	14.789998286	0 # molecule nr 417
+Ion_Type1_279	6.472887714	14.285714286	15.294282286	0 # molecule nr 418
+Ion_Type1_280	6.472887714	14.285714286	14.285714286	0 # molecule nr 419
+Ion_Type3_138	5.714285714	14.285714286	17.647141143	0 # molecule nr 420
+Ion_Type1_281	6.472887714	14.285714286	18.151425143	0 # molecule nr 421
+Ion_Type1_282	6.472887714	14.285714286	17.142857143	0 # molecule nr 422
+Ion_Type3_139	5.714285714	17.142857143	0.504284000	0 # molecule nr 423
+Ion_Type1_283	6.472887714	17.142857143	1.008568000	0 # molecule nr 424
+Ion_Type1_284	6.472887714	17.142857143	0.000000000	0 # molecule nr 425
+Ion_Type3_140	5.714285714	17.142857143	3.361426857	0 # molecule nr 426
+Ion_Type1_285	6.472887714	17.142857143	3.865710857	0 # molecule nr 427
+Ion_Type1_286	6.472887714	17.142857143	2.857142857	0 # molecule nr 428
+Ion_Type3_141	5.714285714	17.142857143	6.218569714	0 # molecule nr 429
+Ion_Type1_287	6.472887714	17.142857143	6.722853714	0 # molecule nr 430
+Ion_Type1_288	6.472887714	17.142857143	5.714285714	0 # molecule nr 431
+Ion_Type3_142	5.714285714	17.142857143	9.075712571	0 # molecule nr 432
+Ion_Type1_289	6.472887714	17.142857143	9.579996571	0 # molecule nr 433
+Ion_Type1_290	6.472887714	17.142857143	8.571428571	0 # molecule nr 434
+Ion_Type3_143	5.714285714	17.142857143	11.932855429	0 # molecule nr 435
+Ion_Type1_291	6.472887714	17.142857143	12.437139429	0 # molecule nr 436
+Ion_Type1_292	6.472887714	17.142857143	11.428571429	0 # molecule nr 437
+Ion_Type3_144	5.714285714	17.142857143	14.789998286	0 # molecule nr 438
+Ion_Type1_293	6.472887714	17.142857143	15.294282286	0 # molecule nr 439
+Ion_Type1_294	6.472887714	17.142857143	14.285714286	0 # molecule nr 440
+Ion_Type3_145	5.714285714	17.142857143	17.647141143	0 # molecule nr 441
+Ion_Type1_295	6.472887714	17.142857143	18.151425143	0 # molecule nr 442
+Ion_Type1_296	6.472887714	17.142857143	17.142857143	0 # molecule nr 443
+Ion_Type3_146	8.571428571	0.000000000	0.504284000	0 # molecule nr 444
+Ion_Type1_297	9.330030571	0.000000000	1.008568000	0 # molecule nr 445
+Ion_Type1_298	9.330030571	0.000000000	0.000000000	0 # molecule nr 446
+Ion_Type3_147	8.571428571	0.000000000	3.361426857	0 # molecule nr 447
+Ion_Type1_299	9.330030571	0.000000000	3.865710857	0 # molecule nr 448
+Ion_Type1_300	9.330030571	0.000000000	2.857142857	0 # molecule nr 449
+Ion_Type3_148	8.571428571	0.000000000	6.218569714	0 # molecule nr 450
+Ion_Type1_301	9.330030571	0.000000000	6.722853714	0 # molecule nr 451
+Ion_Type1_302	9.330030571	0.000000000	5.714285714	0 # molecule nr 452
+Ion_Type3_149	8.571428571	0.000000000	9.075712571	0 # molecule nr 453
+Ion_Type1_303	9.330030571	0.000000000	9.579996571	0 # molecule nr 454
+Ion_Type1_304	9.330030571	0.000000000	8.571428571	0 # molecule nr 455
+Ion_Type3_150	8.571428571	0.000000000	11.932855429	0 # molecule nr 456
+Ion_Type1_305	9.330030571	0.000000000	12.437139429	0 # molecule nr 457
+Ion_Type1_306	9.330030571	0.000000000	11.428571429	0 # molecule nr 458
+Ion_Type3_151	8.571428571	0.000000000	14.789998286	0 # molecule nr 459
+Ion_Type1_307	9.330030571	0.000000000	15.294282286	0 # molecule nr 460
+Ion_Type1_308	9.330030571	0.000000000	14.285714286	0 # molecule nr 461
+Ion_Type3_152	8.571428571	0.000000000	17.647141143	0 # molecule nr 462
+Ion_Type1_309	9.330030571	0.000000000	18.151425143	0 # molecule nr 463
+Ion_Type1_310	9.330030571	0.000000000	17.142857143	0 # molecule nr 464
+Ion_Type3_153	8.571428571	2.857142857	0.504284000	0 # molecule nr 465
+Ion_Type1_311	9.330030571	2.857142857	0.000000000	0 # molecule nr 466
+Ion_Type1_312	9.330030571	2.857142857	6.722853714	0 # molecule nr 467
+Ion_Type3_154	8.571428571	2.857142857	9.075712571	0 # molecule nr 468
+Ion_Type1_313	9.330030571	2.857142857	9.579996571	0 # molecule nr 469
+Ion_Type1_314	9.330030571	2.857142857	8.571428571	0 # molecule nr 470
+Ion_Type3_155	8.571428571	2.857142857	11.932855429	0 # molecule nr 471
+Ion_Type1_315	9.330030571	2.857142857	12.437139429	0 # molecule nr 472
+Ion_Type1_316	9.330030571	2.857142857	11.428571429	0 # molecule nr 473
+Ion_Type3_156	8.571428571	2.857142857	14.789998286	0 # molecule nr 474
+Ion_Type1_317	9.330030571	2.857142857	15.294282286	0 # molecule nr 475
+Ion_Type1_318	9.330030571	2.857142857	14.285714286	0 # molecule nr 476
+Ion_Type3_157	8.571428571	2.857142857	17.647141143	0 # molecule nr 477
+Ion_Type1_319	9.330030571	2.857142857	18.151425143	0 # molecule nr 478
+Ion_Type1_320	9.330030571	2.857142857	17.142857143	0 # molecule nr 479
+Ion_Type3_158	8.571428571	5.714285714	0.504284000	0 # molecule nr 480
+Ion_Type1_321	9.330030571	5.714285714	0.000000000	0 # molecule nr 481
+Ion_Type1_322	9.330030571	5.714285714	6.722853714	0 # molecule nr 482
+Ion_Type3_159	8.571428571	5.714285714	9.075712571	0 # molecule nr 483
+Ion_Type1_323	9.330030571	5.714285714	9.579996571	0 # molecule nr 484
+Ion_Type1_324	9.330030571	5.714285714	8.571428571	0 # molecule nr 485
+Ion_Type3_160	8.571428571	5.714285714	11.932855429	0 # molecule nr 486
+Ion_Type1_325	9.330030571	5.714285714	12.437139429	0 # molecule nr 487
+Ion_Type1_326	9.330030571	5.714285714	11.428571429	0 # molecule nr 488
+Ion_Type3_161	8.571428571	5.714285714	14.789998286	0 # molecule nr 489
+Ion_Type1_327	9.330030571	5.714285714	15.294282286	0 # molecule nr 490
+Ion_Type1_328	9.330030571	5.714285714	14.285714286	0 # molecule nr 491
+Ion_Type3_162	8.571428571	5.714285714	17.647141143	0 # molecule nr 492
+Ion_Type1_329	9.330030571	5.714285714	18.151425143	0 # molecule nr 493
+Ion_Type1_330	9.330030571	5.714285714	17.142857143	0 # molecule nr 494
+Ion_Type3_163	8.571428571	8.571428571	0.504284000	0 # molecule nr 495
+Ion_Type1_331	9.330030571	8.571428571	1.008568000	0 # molecule nr 496
+Ion_Type1_332	9.330030571	8.571428571	0.000000000	0 # molecule nr 497
+Ion_Type3_164	8.571428571	8.571428571	3.361426857	0 # molecule nr 498
+Ion_Type1_333	9.330030571	8.571428571	3.865710857	0 # molecule nr 499
+Ion_Type1_334	9.330030571	8.571428571	2.857142857	0 # molecule nr 500
+Ion_Type3_165	8.571428571	8.571428571	6.218569714	0 # molecule nr 501
+Ion_Type1_335	9.330030571	8.571428571	6.722853714	0 # molecule nr 502
+Ion_Type1_336	9.330030571	8.571428571	5.714285714	0 # molecule nr 503
+Ion_Type3_166	8.571428571	8.571428571	9.075712571	0 # molecule nr 504
+Ion_Type1_337	9.330030571	8.571428571	9.579996571	0 # molecule nr 505
+Ion_Type1_338	9.330030571	8.571428571	8.571428571	0 # molecule nr 506
+Ion_Type3_167	8.571428571	8.571428571	11.932855429	0 # molecule nr 507
+Ion_Type1_339	9.330030571	8.571428571	12.437139429	0 # molecule nr 508
+Ion_Type1_340	9.330030571	8.571428571	11.428571429	0 # molecule nr 509
+Ion_Type3_168	8.571428571	8.571428571	14.789998286	0 # molecule nr 510
+Ion_Type1_341	9.330030571	8.571428571	15.294282286	0 # molecule nr 511
+Ion_Type1_342	9.330030571	8.571428571	14.285714286	0 # molecule nr 512
+Ion_Type3_169	8.571428571	8.571428571	17.647141143	0 # molecule nr 513
+Ion_Type1_343	9.330030571	8.571428571	18.151425143	0 # molecule nr 514
+Ion_Type1_344	9.330030571	8.571428571	17.142857143	0 # molecule nr 515
+Ion_Type3_170	8.571428571	11.428571429	0.504284000	0 # molecule nr 516
+Ion_Type1_345	9.330030571	11.428571429	1.008568000	0 # molecule nr 517
+Ion_Type1_346	9.330030571	11.428571429	0.000000000	0 # molecule nr 518
+Ion_Type3_171	8.571428571	11.428571429	3.361426857	0 # molecule nr 519
+Ion_Type1_347	9.330030571	11.428571429	3.865710857	0 # molecule nr 520
+Ion_Type1_348	9.330030571	11.428571429	2.857142857	0 # molecule nr 521
+Ion_Type3_172	8.571428571	11.428571429	6.218569714	0 # molecule nr 522
+Ion_Type1_349	9.330030571	11.428571429	6.722853714	0 # molecule nr 523
+Ion_Type1_350	9.330030571	11.428571429	5.714285714	0 # molecule nr 524
+Ion_Type3_173	8.571428571	11.428571429	9.075712571	0 # molecule nr 525
+Ion_Type1_351	9.330030571	11.428571429	9.579996571	0 # molecule nr 526
+Ion_Type1_352	9.330030571	11.428571429	8.571428571	0 # molecule nr 527
+Ion_Type3_174	8.571428571	11.428571429	11.932855429	0 # molecule nr 528
+Ion_Type1_353	9.330030571	11.428571429	12.437139429	0 # molecule nr 529
+Ion_Type1_354	9.330030571	11.428571429	11.428571429	0 # molecule nr 530
+Ion_Type3_175	8.571428571	11.428571429	14.789998286	0 # molecule nr 531
+Ion_Type1_355	9.330030571	11.428571429	15.294282286	0 # molecule nr 532
+Ion_Type1_356	9.330030571	11.428571429	14.285714286	0 # molecule nr 533
+Ion_Type3_176	8.571428571	11.428571429	17.647141143	0 # molecule nr 534
+Ion_Type1_357	9.330030571	11.428571429	18.151425143	0 # molecule nr 535
+Ion_Type1_358	9.330030571	11.428571429	17.142857143	0 # molecule nr 536
+Ion_Type3_177	8.571428571	14.285714286	0.504284000	0 # molecule nr 537
+Ion_Type1_359	9.330030571	14.285714286	1.008568000	0 # molecule nr 538
+Ion_Type1_360	9.330030571	14.285714286	0.000000000	0 # molecule nr 539
+Ion_Type3_178	8.571428571	14.285714286	3.361426857	0 # molecule nr 540
+Ion_Type1_361	9.330030571	14.285714286	3.865710857	0 # molecule nr 541
+Ion_Type1_362	9.330030571	14.285714286	2.857142857	0 # molecule nr 542
+Ion_Type3_179	8.571428571	14.285714286	6.218569714	0 # molecule nr 543
+Ion_Type1_363	9.330030571	14.285714286	6.722853714	0 # molecule nr 544
+Ion_Type1_364	9.330030571	14.285714286	5.714285714	0 # molecule nr 545
+Ion_Type3_180	8.571428571	14.285714286	9.075712571	0 # molecule nr 546
+Ion_Type1_365	9.330030571	14.285714286	9.579996571	0 # molecule nr 547
+Ion_Type1_366	9.330030571	14.285714286	8.571428571	0 # molecule nr 548
+Ion_Type3_181	8.571428571	14.285714286	11.932855429	0 # molecule nr 549
+Ion_Type1_367	9.330030571	14.285714286	12.437139429	0 # molecule nr 550
+Ion_Type1_368	9.330030571	14.285714286	11.428571429	0 # molecule nr 551
+Ion_Type3_182	8.571428571	14.285714286	14.789998286	0 # molecule nr 552
+Ion_Type1_369	9.330030571	14.285714286	15.294282286	0 # molecule nr 553
+Ion_Type1_370	9.330030571	14.285714286	14.285714286	0 # molecule nr 554
+Ion_Type3_183	8.571428571	14.285714286	17.647141143	0 # molecule nr 555
+Ion_Type1_371	9.330030571	14.285714286	18.151425143	0 # molecule nr 556
+Ion_Type1_372	9.330030571	14.285714286	17.142857143	0 # molecule nr 557
+Ion_Type3_184	8.571428571	17.142857143	0.504284000	0 # molecule nr 558
+Ion_Type1_373	9.330030571	17.142857143	1.008568000	0 # molecule nr 559
+Ion_Type1_374	9.330030571	17.142857143	0.000000000	0 # molecule nr 560
+Ion_Type3_185	8.571428571	17.142857143	3.361426857	0 # molecule nr 561
+Ion_Type1_375	9.330030571	17.142857143	3.865710857	0 # molecule nr 562
+Ion_Type1_376	9.330030571	17.142857143	2.857142857	0 # molecule nr 563
+Ion_Type3_186	8.571428571	17.142857143	6.218569714	0 # molecule nr 564
+Ion_Type1_377	9.330030571	17.142857143	6.722853714	0 # molecule nr 565
+Ion_Type1_378	9.330030571	17.142857143	5.714285714	0 # molecule nr 566
+Ion_Type3_187	8.571428571	17.142857143	9.075712571	0 # molecule nr 567
+Ion_Type1_379	9.330030571	17.142857143	9.579996571	0 # molecule nr 568
+Ion_Type1_380	9.330030571	17.142857143	8.571428571	0 # molecule nr 569
+Ion_Type3_188	8.571428571	17.142857143	11.932855429	0 # molecule nr 570
+Ion_Type1_381	9.330030571	17.142857143	12.437139429	0 # molecule nr 571
+Ion_Type1_382	9.330030571	17.142857143	11.428571429	0 # molecule nr 572
+Ion_Type3_189	8.571428571	17.142857143	14.789998286	0 # molecule nr 573
+Ion_Type1_383	9.330030571	17.142857143	15.294282286	0 # molecule nr 574
+Ion_Type1_384	9.330030571	17.142857143	14.285714286	0 # molecule nr 575
+Ion_Type3_190	8.571428571	17.142857143	17.647141143	0 # molecule nr 576
+Ion_Type1_385	9.330030571	17.142857143	18.151425143	0 # molecule nr 577
+Ion_Type1_386	9.330030571	17.142857143	17.142857143	0 # molecule nr 578
+Ion_Type3_191	11.428571429	0.000000000	0.504284000	0 # molecule nr 579
+Ion_Type1_387	12.187173429	0.000000000	1.008568000	0 # molecule nr 580
+Ion_Type1_388	12.187173429	0.000000000	0.000000000	0 # molecule nr 581
+Ion_Type3_192	11.428571429	0.000000000	3.361426857	0 # molecule nr 582
+Ion_Type1_389	12.187173429	0.000000000	3.865710857	0 # molecule nr 583
+Ion_Type1_390	12.187173429	0.000000000	2.857142857	0 # molecule nr 584
+Ion_Type3_193	11.428571429	0.000000000	6.218569714	0 # molecule nr 585
+Ion_Type1_391	12.187173429	0.000000000	6.722853714	0 # molecule nr 586
+Ion_Type1_392	12.187173429	0.000000000	5.714285714	0 # molecule nr 587
+Ion_Type3_194	11.428571429	0.000000000	9.075712571	0 # molecule nr 588
+Ion_Type1_393	12.187173429	0.000000000	9.579996571	0 # molecule nr 589
+Ion_Type1_394	12.187173429	0.000000000	8.571428571	0 # molecule nr 590
+Ion_Type3_195	11.428571429	0.000000000	11.932855429	0 # molecule nr 591
+Ion_Type1_395	12.187173429	0.000000000	12.437139429	0 # molecule nr 592
+Ion_Type1_396	12.187173429	0.000000000	11.428571429	0 # molecule nr 593
+Ion_Type3_196	11.428571429	0.000000000	14.789998286	0 # molecule nr 594
+Ion_Type1_397	12.187173429	0.000000000	15.294282286	0 # molecule nr 595
+Ion_Type1_398	12.187173429	0.000000000	14.285714286	0 # molecule nr 596
+Ion_Type3_197	11.428571429	0.000000000	17.647141143	0 # molecule nr 597
+Ion_Type1_399	12.187173429	0.000000000	18.151425143	0 # molecule nr 598
+Ion_Type1_400	12.187173429	0.000000000	17.142857143	0 # molecule nr 599
+Ion_Type3_198	11.428571429	2.857142857	0.504284000	0 # molecule nr 600
+Ion_Type1_401	12.187173429	2.857142857	1.008568000	0 # molecule nr 601
+Ion_Type1_402	12.187173429	2.857142857	0.000000000	0 # molecule nr 602
+Ion_Type3_199	11.428571429	2.857142857	6.218569714	0 # molecule nr 603
+Ion_Type1_403	12.187173429	2.857142857	6.722853714	0 # molecule nr 604
+Ion_Type1_404	12.187173429	2.857142857	5.714285714	0 # molecule nr 605
+Ion_Type3_200	11.428571429	2.857142857	9.075712571	0 # molecule nr 606
+Ion_Type1_405	12.187173429	2.857142857	9.579996571	0 # molecule nr 607
+Ion_Type1_406	12.187173429	2.857142857	8.571428571	0 # molecule nr 608
+Ion_Type3_201	11.428571429	2.857142857	11.932855429	0 # molecule nr 609
+Ion_Type1_407	12.187173429	2.857142857	12.437139429	0 # molecule nr 610
+Ion_Type1_408	12.187173429	2.857142857	11.428571429	0 # molecule nr 611
+Ion_Type3_202	11.428571429	2.857142857	14.789998286	0 # molecule nr 612
+Ion_Type1_409	12.187173429	2.857142857	15.294282286	0 # molecule nr 613
+Ion_Type1_410	12.187173429	2.857142857	14.285714286	0 # molecule nr 614
+Ion_Type3_203	11.428571429	2.857142857	17.647141143	0 # molecule nr 615
+Ion_Type1_411	12.187173429	2.857142857	18.151425143	0 # molecule nr 616
+Ion_Type1_412	12.187173429	2.857142857	17.142857143	0 # molecule nr 617
+Ion_Type3_204	11.428571429	5.714285714	0.504284000	0 # molecule nr 618
+Ion_Type1_413	12.187173429	5.714285714	1.008568000	0 # molecule nr 619
+Ion_Type1_414	12.187173429	5.714285714	0.000000000	0 # molecule nr 620
+Ion_Type1_415	12.187173429	5.714285714	3.865710857	0 # molecule nr 621
+Ion_Type1_416	12.187173429	5.714285714	2.857142857	0 # molecule nr 622
+Ion_Type3_205	11.428571429	5.714285714	6.218569714	0 # molecule nr 623
+Ion_Type1_417	12.187173429	5.714285714	6.722853714	0 # molecule nr 624
+Ion_Type1_418	12.187173429	5.714285714	5.714285714	0 # molecule nr 625
+Ion_Type3_206	11.428571429	5.714285714	9.075712571	0 # molecule nr 626
+Ion_Type1_419	12.187173429	5.714285714	9.579996571	0 # molecule nr 627
+Ion_Type1_420	12.187173429	5.714285714	8.571428571	0 # molecule nr 628
+Ion_Type3_207	11.428571429	5.714285714	11.932855429	0 # molecule nr 629
+Ion_Type1_421	12.187173429	5.714285714	12.437139429	0 # molecule nr 630
+Ion_Type1_422	12.187173429	5.714285714	11.428571429	0 # molecule nr 631
+Ion_Type3_208	11.428571429	5.714285714	14.789998286	0 # molecule nr 632
+Ion_Type1_423	12.187173429	5.714285714	15.294282286	0 # molecule nr 633
+Ion_Type1_424	12.187173429	5.714285714	14.285714286	0 # molecule nr 634
+Ion_Type3_209	11.428571429	5.714285714	17.647141143	0 # molecule nr 635
+Ion_Type1_425	12.187173429	5.714285714	18.151425143	0 # molecule nr 636
+Ion_Type1_426	12.187173429	5.714285714	17.142857143	0 # molecule nr 637
+Ion_Type3_210	11.428571429	8.571428571	0.504284000	0 # molecule nr 638
+Ion_Type1_427	12.187173429	8.571428571	1.008568000	0 # molecule nr 639
+Ion_Type1_428	12.187173429	8.571428571	0.000000000	0 # molecule nr 640
+Ion_Type3_211	11.428571429	8.571428571	3.361426857	0 # molecule nr 641
+Ion_Type1_429	12.187173429	8.571428571	3.865710857	0 # molecule nr 642
+Ion_Type1_430	12.187173429	8.571428571	2.857142857	0 # molecule nr 643
+Ion_Type3_212	11.428571429	8.571428571	6.218569714	0 # molecule nr 644
+Ion_Type1_431	12.187173429	8.571428571	6.722853714	0 # molecule nr 645
+Ion_Type1_432	12.187173429	8.571428571	5.714285714	0 # molecule nr 646
+Ion_Type3_213	11.428571429	8.571428571	9.075712571	0 # molecule nr 647
+Ion_Type1_433	12.187173429	8.571428571	9.579996571	0 # molecule nr 648
+Ion_Type1_434	12.187173429	8.571428571	8.571428571	0 # molecule nr 649
+Ion_Type3_214	11.428571429	8.571428571	11.932855429	0 # molecule nr 650
+Ion_Type1_435	12.187173429	8.571428571	12.437139429	0 # molecule nr 651
+Ion_Type1_436	12.187173429	8.571428571	11.428571429	0 # molecule nr 652
+Ion_Type3_215	11.428571429	8.571428571	14.789998286	0 # molecule nr 653
+Ion_Type1_437	12.187173429	8.571428571	15.294282286	0 # molecule nr 654
+Ion_Type1_438	12.187173429	8.571428571	14.285714286	0 # molecule nr 655
+Ion_Type3_216	11.428571429	8.571428571	17.647141143	0 # molecule nr 656
+Ion_Type1_439	12.187173429	8.571428571	18.151425143	0 # molecule nr 657
+Ion_Type1_440	12.187173429	8.571428571	17.142857143	0 # molecule nr 658
+Ion_Type3_217	11.428571429	11.428571429	0.504284000	0 # molecule nr 659
+Ion_Type1_441	12.187173429	11.428571429	1.008568000	0 # molecule nr 660
+Ion_Type1_442	12.187173429	11.428571429	0.000000000	0 # molecule nr 661
+Ion_Type3_218	11.428571429	11.428571429	3.361426857	0 # molecule nr 662
+Ion_Type1_443	12.187173429	11.428571429	3.865710857	0 # molecule nr 663
+Ion_Type1_444	12.187173429	11.428571429	2.857142857	0 # molecule nr 664
+Ion_Type3_219	11.428571429	11.428571429	6.218569714	0 # molecule nr 665
+Ion_Type1_445	12.187173429	11.428571429	6.722853714	0 # molecule nr 666
+Ion_Type1_446	12.187173429	11.428571429	5.714285714	0 # molecule nr 667
+Ion_Type3_220	11.428571429	11.428571429	9.075712571	0 # molecule nr 668
+Ion_Type1_447	12.187173429	11.428571429	9.579996571	0 # molecule nr 669
+Ion_Type1_448	12.187173429	11.428571429	8.571428571	0 # molecule nr 670
+Ion_Type3_221	11.428571429	11.428571429	11.932855429	0 # molecule nr 671
+Ion_Type1_449	12.187173429	11.428571429	12.437139429	0 # molecule nr 672
+Ion_Type1_450	12.187173429	11.428571429	11.428571429	0 # molecule nr 673
+Ion_Type3_222	11.428571429	11.428571429	14.789998286	0 # molecule nr 674
+Ion_Type1_451	12.187173429	11.428571429	15.294282286	0 # molecule nr 675
+Ion_Type1_452	12.187173429	11.428571429	14.285714286	0 # molecule nr 676
+Ion_Type3_223	11.428571429	11.428571429	17.647141143	0 # molecule nr 677
+Ion_Type1_453	12.187173429	11.428571429	18.151425143	0 # molecule nr 678
+Ion_Type1_454	12.187173429	11.428571429	17.142857143	0 # molecule nr 679
+Ion_Type3_224	11.428571429	14.285714286	0.504284000	0 # molecule nr 680
+Ion_Type1_455	12.187173429	14.285714286	1.008568000	0 # molecule nr 681
+Ion_Type1_456	12.187173429	14.285714286	0.000000000	0 # molecule nr 682
+Ion_Type3_225	11.428571429	14.285714286	3.361426857	0 # molecule nr 683
+Ion_Type1_457	12.187173429	14.285714286	3.865710857	0 # molecule nr 684
+Ion_Type1_458	12.187173429	14.285714286	2.857142857	0 # molecule nr 685
+Ion_Type3_226	11.428571429	14.285714286	6.218569714	0 # molecule nr 686
+Ion_Type1_459	12.187173429	14.285714286	6.722853714	0 # molecule nr 687
+Ion_Type1_460	12.187173429	14.285714286	5.714285714	0 # molecule nr 688
+Ion_Type3_227	11.428571429	14.285714286	9.075712571	0 # molecule nr 689
+Ion_Type1_461	12.187173429	14.285714286	9.579996571	0 # molecule nr 690
+Ion_Type1_462	12.187173429	14.285714286	8.571428571	0 # molecule nr 691
+Ion_Type3_228	11.428571429	14.285714286	11.932855429	0 # molecule nr 692
+Ion_Type1_463	12.187173429	14.285714286	12.437139429	0 # molecule nr 693
+Ion_Type1_464	12.187173429	14.285714286	11.428571429	0 # molecule nr 694
+Ion_Type3_229	11.428571429	14.285714286	14.789998286	0 # molecule nr 695
+Ion_Type1_465	12.187173429	14.285714286	15.294282286	0 # molecule nr 696
+Ion_Type1_466	12.187173429	14.285714286	14.285714286	0 # molecule nr 697
+Ion_Type3_230	11.428571429	14.285714286	17.647141143	0 # molecule nr 698
+Ion_Type1_467	12.187173429	14.285714286	18.151425143	0 # molecule nr 699
+Ion_Type1_468	12.187173429	14.285714286	17.142857143	0 # molecule nr 700
+Ion_Type3_231	11.428571429	17.142857143	0.504284000	0 # molecule nr 701
+Ion_Type1_469	12.187173429	17.142857143	1.008568000	0 # molecule nr 702
+Ion_Type1_470	12.187173429	17.142857143	0.000000000	0 # molecule nr 703
+Ion_Type3_232	11.428571429	17.142857143	3.361426857	0 # molecule nr 704
+Ion_Type1_471	12.187173429	17.142857143	3.865710857	0 # molecule nr 705
+Ion_Type1_472	12.187173429	17.142857143	2.857142857	0 # molecule nr 706
+Ion_Type3_233	11.428571429	17.142857143	6.218569714	0 # molecule nr 707
+Ion_Type1_473	12.187173429	17.142857143	6.722853714	0 # molecule nr 708
+Ion_Type1_474	12.187173429	17.142857143	5.714285714	0 # molecule nr 709
+Ion_Type3_234	11.428571429	17.142857143	9.075712571	0 # molecule nr 710
+Ion_Type1_475	12.187173429	17.142857143	9.579996571	0 # molecule nr 711
+Ion_Type1_476	12.187173429	17.142857143	8.571428571	0 # molecule nr 712
+Ion_Type3_235	11.428571429	17.142857143	11.932855429	0 # molecule nr 713
+Ion_Type1_477	12.187173429	17.142857143	12.437139429	0 # molecule nr 714
+Ion_Type1_478	12.187173429	17.142857143	11.428571429	0 # molecule nr 715
+Ion_Type3_236	11.428571429	17.142857143	14.789998286	0 # molecule nr 716
+Ion_Type1_479	12.187173429	17.142857143	15.294282286	0 # molecule nr 717
+Ion_Type1_480	12.187173429	17.142857143	14.285714286	0 # molecule nr 718
+Ion_Type3_237	11.428571429	17.142857143	17.647141143	0 # molecule nr 719
+Ion_Type1_481	12.187173429	17.142857143	18.151425143	0 # molecule nr 720
+Ion_Type1_482	12.187173429	17.142857143	17.142857143	0 # molecule nr 721
+Ion_Type3_238	14.285714286	0.000000000	0.504284000	0 # molecule nr 722
+Ion_Type1_483	15.044316286	0.000000000	1.008568000	0 # molecule nr 723
+Ion_Type1_484	15.044316286	0.000000000	0.000000000	0 # molecule nr 724
+Ion_Type3_239	14.285714286	0.000000000	3.361426857	0 # molecule nr 725
+Ion_Type1_485	15.044316286	0.000000000	3.865710857	0 # molecule nr 726
+Ion_Type1_486	15.044316286	0.000000000	2.857142857	0 # molecule nr 727
+Ion_Type3_240	14.285714286	0.000000000	6.218569714	0 # molecule nr 728
+Ion_Type1_487	15.044316286	0.000000000	6.722853714	0 # molecule nr 729
+Ion_Type1_488	15.044316286	0.000000000	5.714285714	0 # molecule nr 730
+Ion_Type3_241	14.285714286	0.000000000	9.075712571	0 # molecule nr 731
+Ion_Type1_489	15.044316286	0.000000000	9.579996571	0 # molecule nr 732
+Ion_Type1_490	15.044316286	0.000000000	8.571428571	0 # molecule nr 733
+Ion_Type3_242	14.285714286	0.000000000	11.932855429	0 # molecule nr 734
+Ion_Type1_491	15.044316286	0.000000000	12.437139429	0 # molecule nr 735
+Ion_Type1_492	15.044316286	0.000000000	11.428571429	0 # molecule nr 736
+Ion_Type3_243	14.285714286	0.000000000	14.789998286	0 # molecule nr 737
+Ion_Type1_493	15.044316286	0.000000000	15.294282286	0 # molecule nr 738
+Ion_Type1_494	15.044316286	0.000000000	14.285714286	0 # molecule nr 739
+Ion_Type3_244	14.285714286	0.000000000	17.647141143	0 # molecule nr 740
+Ion_Type1_495	15.044316286	0.000000000	18.151425143	0 # molecule nr 741
+Ion_Type1_496	15.044316286	0.000000000	17.142857143	0 # molecule nr 742
+Ion_Type3_245	14.285714286	2.857142857	0.504284000	0 # molecule nr 743
+Ion_Type1_497	15.044316286	2.857142857	1.008568000	0 # molecule nr 744
+Ion_Type1_498	15.044316286	2.857142857	0.000000000	0 # molecule nr 745
+Ion_Type3_246	14.285714286	2.857142857	3.361426857	0 # molecule nr 746
+Ion_Type1_499	15.044316286	2.857142857	3.865710857	0 # molecule nr 747
+Ion_Type1_500	15.044316286	2.857142857	2.857142857	0 # molecule nr 748
+Ion_Type3_247	14.285714286	2.857142857	6.218569714	0 # molecule nr 749
+Ion_Type1_501	15.044316286	2.857142857	6.722853714	0 # molecule nr 750
+Ion_Type1_502	15.044316286	2.857142857	5.714285714	0 # molecule nr 751
+Ion_Type3_248	14.285714286	2.857142857	9.075712571	0 # molecule nr 752
+Ion_Type1_503	15.044316286	2.857142857	9.579996571	0 # molecule nr 753
+Ion_Type1_504	15.044316286	2.857142857	8.571428571	0 # molecule nr 754
+Ion_Type3_249	14.285714286	2.857142857	11.932855429	0 # molecule nr 755
+Ion_Type1_505	15.044316286	2.857142857	12.437139429	0 # molecule nr 756
+Ion_Type1_506	15.044316286	2.857142857	11.428571429	0 # molecule nr 757
+Ion_Type3_250	14.285714286	2.857142857	14.789998286	0 # molecule nr 758
+Ion_Type1_507	15.044316286	2.857142857	15.294282286	0 # molecule nr 759
+Ion_Type1_508	15.044316286	2.857142857	14.285714286	0 # molecule nr 760
+Ion_Type3_251	14.285714286	2.857142857	17.647141143	0 # molecule nr 761
+Ion_Type1_509	15.044316286	2.857142857	18.151425143	0 # molecule nr 762
+Ion_Type1_510	15.044316286	2.857142857	17.142857143	0 # molecule nr 763
+Ion_Type3_252	14.285714286	5.714285714	0.504284000	0 # molecule nr 764
+Ion_Type1_511	15.044316286	5.714285714	1.008568000	0 # molecule nr 765
+Ion_Type1_512	15.044316286	5.714285714	0.000000000	0 # molecule nr 766
+Ion_Type3_253	14.285714286	5.714285714	3.361426857	0 # molecule nr 767
+Ion_Type1_513	15.044316286	5.714285714	3.865710857	0 # molecule nr 768
+Ion_Type1_514	15.044316286	5.714285714	2.857142857	0 # molecule nr 769
+Ion_Type3_254	14.285714286	5.714285714	6.218569714	0 # molecule nr 770
+Ion_Type1_515	15.044316286	5.714285714	6.722853714	0 # molecule nr 771
+Ion_Type1_516	15.044316286	5.714285714	5.714285714	0 # molecule nr 772
+Ion_Type3_255	14.285714286	5.714285714	9.075712571	0 # molecule nr 773
+Ion_Type1_517	15.044316286	5.714285714	9.579996571	0 # molecule nr 774
+Ion_Type1_518	15.044316286	5.714285714	8.571428571	0 # molecule nr 775
+Ion_Type3_256	14.285714286	5.714285714	11.932855429	0 # molecule nr 776
+Ion_Type1_519	15.044316286	5.714285714	12.437139429	0 # molecule nr 777
+Ion_Type1_520	15.044316286	5.714285714	11.428571429	0 # molecule nr 778
+Ion_Type3_257	14.285714286	5.714285714	14.789998286	0 # molecule nr 779
+Ion_Type1_521	15.044316286	5.714285714	15.294282286	0 # molecule nr 780
+Ion_Type1_522	15.044316286	5.714285714	14.285714286	0 # molecule nr 781
+Ion_Type3_258	14.285714286	5.714285714	17.647141143	0 # molecule nr 782
+Ion_Type1_523	15.044316286	5.714285714	18.151425143	0 # molecule nr 783
+Ion_Type1_524	15.044316286	5.714285714	17.142857143	0 # molecule nr 784
+Ion_Type3_259	14.285714286	8.571428571	0.504284000	0 # molecule nr 785
+Ion_Type1_525	15.044316286	8.571428571	1.008568000	0 # molecule nr 786
+Ion_Type1_526	15.044316286	8.571428571	0.000000000	0 # molecule nr 787
+Ion_Type3_260	14.285714286	8.571428571	3.361426857	0 # molecule nr 788
+Ion_Type1_527	15.044316286	8.571428571	3.865710857	0 # molecule nr 789
+Ion_Type1_528	15.044316286	8.571428571	2.857142857	0 # molecule nr 790
+Ion_Type3_261	14.285714286	8.571428571	6.218569714	0 # molecule nr 791
+Ion_Type1_529	15.044316286	8.571428571	6.722853714	0 # molecule nr 792
+Ion_Type1_530	15.044316286	8.571428571	5.714285714	0 # molecule nr 793
+Ion_Type3_262	14.285714286	8.571428571	9.075712571	0 # molecule nr 794
+Ion_Type1_531	15.044316286	8.571428571	9.579996571	0 # molecule nr 795
+Ion_Type1_532	15.044316286	8.571428571	8.571428571	0 # molecule nr 796
+Ion_Type3_263	14.285714286	8.571428571	11.932855429	0 # molecule nr 797
+Ion_Type1_533	15.044316286	8.571428571	12.437139429	0 # molecule nr 798
+Ion_Type1_534	15.044316286	8.571428571	11.428571429	0 # molecule nr 799
+Ion_Type3_264	14.285714286	8.571428571	14.789998286	0 # molecule nr 800
+Ion_Type1_535	15.044316286	8.571428571	15.294282286	0 # molecule nr 801
+Ion_Type1_536	15.044316286	8.571428571	14.285714286	0 # molecule nr 802
+Ion_Type3_265	14.285714286	8.571428571	17.647141143	0 # molecule nr 803
+Ion_Type1_537	15.044316286	8.571428571	18.151425143	0 # molecule nr 804
+Ion_Type1_538	15.044316286	8.571428571	17.142857143	0 # molecule nr 805
+Ion_Type3_266	14.285714286	11.428571429	0.504284000	0 # molecule nr 806
+Ion_Type1_539	15.044316286	11.428571429	1.008568000	0 # molecule nr 807
+Ion_Type1_540	15.044316286	11.428571429	0.000000000	0 # molecule nr 808
+Ion_Type3_267	14.285714286	11.428571429	3.361426857	0 # molecule nr 809
+Ion_Type1_541	15.044316286	11.428571429	3.865710857	0 # molecule nr 810
+Ion_Type1_542	15.044316286	11.428571429	2.857142857	0 # molecule nr 811
+Ion_Type3_268	14.285714286	11.428571429	6.218569714	0 # molecule nr 812
+Ion_Type1_543	15.044316286	11.428571429	6.722853714	0 # molecule nr 813
+Ion_Type1_544	15.044316286	11.428571429	5.714285714	0 # molecule nr 814
+Ion_Type3_269	14.285714286	11.428571429	9.075712571	0 # molecule nr 815
+Ion_Type1_545	15.044316286	11.428571429	9.579996571	0 # molecule nr 816
+Ion_Type1_546	15.044316286	11.428571429	8.571428571	0 # molecule nr 817
+Ion_Type3_270	14.285714286	11.428571429	11.932855429	0 # molecule nr 818
+Ion_Type1_547	15.044316286	11.428571429	12.437139429	0 # molecule nr 819
+Ion_Type1_548	15.044316286	11.428571429	11.428571429	0 # molecule nr 820
+Ion_Type3_271	14.285714286	11.428571429	14.789998286	0 # molecule nr 821
+Ion_Type1_549	15.044316286	11.428571429	15.294282286	0 # molecule nr 822
+Ion_Type1_550	15.044316286	11.428571429	14.285714286	0 # molecule nr 823
+Ion_Type3_272	14.285714286	11.428571429	17.647141143	0 # molecule nr 824
+Ion_Type1_551	15.044316286	11.428571429	18.151425143	0 # molecule nr 825
+Ion_Type1_552	15.044316286	11.428571429	17.142857143	0 # molecule nr 826
+Ion_Type3_273	14.285714286	14.285714286	0.504284000	0 # molecule nr 827
+Ion_Type1_553	15.044316286	14.285714286	1.008568000	0 # molecule nr 828
+Ion_Type1_554	15.044316286	14.285714286	0.000000000	0 # molecule nr 829
+Ion_Type3_274	14.285714286	14.285714286	3.361426857	0 # molecule nr 830
+Ion_Type1_555	15.044316286	14.285714286	3.865710857	0 # molecule nr 831
+Ion_Type1_556	15.044316286	14.285714286	2.857142857	0 # molecule nr 832
+Ion_Type3_275	14.285714286	14.285714286	6.218569714	0 # molecule nr 833
+Ion_Type1_557	15.044316286	14.285714286	6.722853714	0 # molecule nr 834
+Ion_Type1_558	15.044316286	14.285714286	5.714285714	0 # molecule nr 835
+Ion_Type3_276	14.285714286	14.285714286	9.075712571	0 # molecule nr 836
+Ion_Type1_559	15.044316286	14.285714286	9.579996571	0 # molecule nr 837
+Ion_Type1_560	15.044316286	14.285714286	8.571428571	0 # molecule nr 838
+Ion_Type3_277	14.285714286	14.285714286	11.932855429	0 # molecule nr 839
+Ion_Type1_561	15.044316286	14.285714286	12.437139429	0 # molecule nr 840
+Ion_Type1_562	15.044316286	14.285714286	11.428571429	0 # molecule nr 841
+Ion_Type3_278	14.285714286	14.285714286	14.789998286	0 # molecule nr 842
+Ion_Type1_563	15.044316286	14.285714286	15.294282286	0 # molecule nr 843
+Ion_Type1_564	15.044316286	14.285714286	14.285714286	0 # molecule nr 844
+Ion_Type3_279	14.285714286	14.285714286	17.647141143	0 # molecule nr 845
+Ion_Type1_565	15.044316286	14.285714286	18.151425143	0 # molecule nr 846
+Ion_Type1_566	15.044316286	14.285714286	17.142857143	0 # molecule nr 847
+Ion_Type3_280	14.285714286	17.142857143	0.504284000	0 # molecule nr 848
+Ion_Type1_567	15.044316286	17.142857143	1.008568000	0 # molecule nr 849
+Ion_Type1_568	15.044316286	17.142857143	0.000000000	0 # molecule nr 850
+Ion_Type3_281	14.285714286	17.142857143	3.361426857	0 # molecule nr 851
+Ion_Type1_569	15.044316286	17.142857143	3.865710857	0 # molecule nr 852
+Ion_Type1_570	15.044316286	17.142857143	2.857142857	0 # molecule nr 853
+Ion_Type3_282	14.285714286	17.142857143	6.218569714	0 # molecule nr 854
+Ion_Type1_571	15.044316286	17.142857143	6.722853714	0 # molecule nr 855
+Ion_Type1_572	15.044316286	17.142857143	5.714285714	0 # molecule nr 856
+Ion_Type3_283	14.285714286	17.142857143	9.075712571	0 # molecule nr 857
+Ion_Type1_573	15.044316286	17.142857143	9.579996571	0 # molecule nr 858
+Ion_Type1_574	15.044316286	17.142857143	8.571428571	0 # molecule nr 859
+Ion_Type3_284	14.285714286	17.142857143	11.932855429	0 # molecule nr 860
+Ion_Type1_575	15.044316286	17.142857143	12.437139429	0 # molecule nr 861
+Ion_Type1_576	15.044316286	17.142857143	11.428571429	0 # molecule nr 862
+Ion_Type3_285	14.285714286	17.142857143	14.789998286	0 # molecule nr 863
+Ion_Type1_577	15.044316286	17.142857143	15.294282286	0 # molecule nr 864
+Ion_Type1_578	15.044316286	17.142857143	14.285714286	0 # molecule nr 865
+Ion_Type3_286	14.285714286	17.142857143	17.647141143	0 # molecule nr 866
+Ion_Type1_579	15.044316286	17.142857143	18.151425143	0 # molecule nr 867
+Ion_Type1_580	15.044316286	17.142857143	17.142857143	0 # molecule nr 868
+Ion_Type3_287	17.142857143	0.000000000	0.504284000	0 # molecule nr 869
+Ion_Type1_581	17.901459143	0.000000000	1.008568000	0 # molecule nr 870
+Ion_Type1_582	17.901459143	0.000000000	0.000000000	0 # molecule nr 871
+Ion_Type3_288	17.142857143	0.000000000	3.361426857	0 # molecule nr 872
+Ion_Type1_583	17.901459143	0.000000000	3.865710857	0 # molecule nr 873
+Ion_Type1_584	17.901459143	0.000000000	2.857142857	0 # molecule nr 874
+Ion_Type3_289	17.142857143	0.000000000	6.218569714	0 # molecule nr 875
+Ion_Type1_585	17.901459143	0.000000000	6.722853714	0 # molecule nr 876
+Ion_Type1_586	17.901459143	0.000000000	5.714285714	0 # molecule nr 877
+Ion_Type3_290	17.142857143	0.000000000	9.075712571	0 # molecule nr 878
+Ion_Type1_587	17.901459143	0.000000000	9.579996571	0 # molecule nr 879
+Ion_Type1_588	17.901459143	0.000000000	8.571428571	0 # molecule nr 880
+Ion_Type3_291	17.142857143	0.000000000	11.932855429	0 # molecule nr 881
+Ion_Type1_589	17.901459143	0.000000000	12.437139429	0 # molecule nr 882
+Ion_Type1_590	17.901459143	0.000000000	11.428571429	0 # molecule nr 883
+Ion_Type3_292	17.142857143	0.000000000	14.789998286	0 # molecule nr 884
+Ion_Type1_591	17.901459143	0.000000000	15.294282286	0 # molecule nr 885
+Ion_Type1_592	17.901459143	0.000000000	14.285714286	0 # molecule nr 886
+Ion_Type3_293	17.142857143	0.000000000	17.647141143	0 # molecule nr 887
+Ion_Type1_593	17.901459143	0.000000000	18.151425143	0 # molecule nr 888
+Ion_Type1_594	17.901459143	0.000000000	17.142857143	0 # molecule nr 889
+Ion_Type3_294	17.142857143	2.857142857	0.504284000	0 # molecule nr 890
+Ion_Type1_595	17.901459143	2.857142857	1.008568000	0 # molecule nr 891
+Ion_Type1_596	17.901459143	2.857142857	0.000000000	0 # molecule nr 892
+Ion_Type3_295	17.142857143	2.857142857	3.361426857	0 # molecule nr 893
+Ion_Type1_597	17.901459143	2.857142857	3.865710857	0 # molecule nr 894
+Ion_Type1_598	17.901459143	2.857142857	2.857142857	0 # molecule nr 895
+Ion_Type3_296	17.142857143	2.857142857	6.218569714	0 # molecule nr 896
+Ion_Type1_599	17.901459143	2.857142857	6.722853714	0 # molecule nr 897
+Ion_Type1_600	17.901459143	2.857142857	5.714285714	0 # molecule nr 898
+Ion_Type3_297	17.142857143	2.857142857	9.075712571	0 # molecule nr 899
+Ion_Type1_601	17.901459143	2.857142857	9.579996571	0 # molecule nr 900
+Ion_Type1_602	17.901459143	2.857142857	8.571428571	0 # molecule nr 901
+Ion_Type3_298	17.142857143	2.857142857	11.932855429	0 # molecule nr 902
+Ion_Type1_603	17.901459143	2.857142857	12.437139429	0 # molecule nr 903
+Ion_Type1_604	17.901459143	2.857142857	11.428571429	0 # molecule nr 904
+Ion_Type3_299	17.142857143	2.857142857	14.789998286	0 # molecule nr 905
+Ion_Type1_605	17.901459143	2.857142857	15.294282286	0 # molecule nr 906
+Ion_Type1_606	17.901459143	2.857142857	14.285714286	0 # molecule nr 907
+Ion_Type3_300	17.142857143	2.857142857	17.647141143	0 # molecule nr 908
+Ion_Type1_607	17.901459143	2.857142857	18.151425143	0 # molecule nr 909
+Ion_Type1_608	17.901459143	2.857142857	17.142857143	0 # molecule nr 910
+Ion_Type3_301	17.142857143	5.714285714	0.504284000	0 # molecule nr 911
+Ion_Type1_609	17.901459143	5.714285714	1.008568000	0 # molecule nr 912
+Ion_Type1_610	17.901459143	5.714285714	0.000000000	0 # molecule nr 913
+Ion_Type3_302	17.142857143	5.714285714	3.361426857	0 # molecule nr 914
+Ion_Type1_611	17.901459143	5.714285714	3.865710857	0 # molecule nr 915
+Ion_Type1_612	17.901459143	5.714285714	2.857142857	0 # molecule nr 916
+Ion_Type3_303	17.142857143	5.714285714	6.218569714	0 # molecule nr 917
+Ion_Type1_613	17.901459143	5.714285714	6.722853714	0 # molecule nr 918
+Ion_Type1_614	17.901459143	5.714285714	5.714285714	0 # molecule nr 919
+Ion_Type3_304	17.142857143	5.714285714	9.075712571	0 # molecule nr 920
+Ion_Type1_615	17.901459143	5.714285714	9.579996571	0 # molecule nr 921
+Ion_Type1_616	17.901459143	5.714285714	8.571428571	0 # molecule nr 922
+Ion_Type3_305	17.142857143	5.714285714	11.932855429	0 # molecule nr 923
+Ion_Type1_617	17.901459143	5.714285714	12.437139429	0 # molecule nr 924
+Ion_Type1_618	17.901459143	5.714285714	11.428571429	0 # molecule nr 925
+Ion_Type3_306	17.142857143	5.714285714	14.789998286	0 # molecule nr 926
+Ion_Type1_619	17.901459143	5.714285714	15.294282286	0 # molecule nr 927
+Ion_Type1_620	17.901459143	5.714285714	14.285714286	0 # molecule nr 928
+Ion_Type3_307	17.142857143	5.714285714	17.647141143	0 # molecule nr 929
+Ion_Type1_621	17.901459143	5.714285714	18.151425143	0 # molecule nr 930
+Ion_Type1_622	17.901459143	5.714285714	17.142857143	0 # molecule nr 931
+Ion_Type3_308	17.142857143	8.571428571	0.504284000	0 # molecule nr 932
+Ion_Type1_623	17.901459143	8.571428571	1.008568000	0 # molecule nr 933
+Ion_Type1_624	17.901459143	8.571428571	0.000000000	0 # molecule nr 934
+Ion_Type3_309	17.142857143	8.571428571	3.361426857	0 # molecule nr 935
+Ion_Type1_625	17.901459143	8.571428571	3.865710857	0 # molecule nr 936
+Ion_Type1_626	17.901459143	8.571428571	2.857142857	0 # molecule nr 937
+Ion_Type3_310	17.142857143	8.571428571	6.218569714	0 # molecule nr 938
+Ion_Type1_627	17.901459143	8.571428571	6.722853714	0 # molecule nr 939
+Ion_Type1_628	17.901459143	8.571428571	5.714285714	0 # molecule nr 940
+Ion_Type3_311	17.142857143	8.571428571	9.075712571	0 # molecule nr 941
+Ion_Type1_629	17.901459143	8.571428571	9.579996571	0 # molecule nr 942
+Ion_Type1_630	17.901459143	8.571428571	8.571428571	0 # molecule nr 943
+Ion_Type3_312	17.142857143	8.571428571	11.932855429	0 # molecule nr 944
+Ion_Type1_631	17.901459143	8.571428571	12.437139429	0 # molecule nr 945
+Ion_Type1_632	17.901459143	8.571428571	11.428571429	0 # molecule nr 946
+Ion_Type3_313	17.142857143	8.571428571	14.789998286	0 # molecule nr 947
+Ion_Type1_633	17.901459143	8.571428571	15.294282286	0 # molecule nr 948
+Ion_Type1_634	17.901459143	8.571428571	14.285714286	0 # molecule nr 949
+Ion_Type3_314	17.142857143	8.571428571	17.647141143	0 # molecule nr 950
+Ion_Type1_635	17.901459143	8.571428571	18.151425143	0 # molecule nr 951
+Ion_Type1_636	17.901459143	8.571428571	17.142857143	0 # molecule nr 952
+Ion_Type3_315	17.142857143	11.428571429	0.504284000	0 # molecule nr 953
+Ion_Type1_637	17.901459143	11.428571429	1.008568000	0 # molecule nr 954
+Ion_Type1_638	17.901459143	11.428571429	0.000000000	0 # molecule nr 955
+Ion_Type3_316	17.142857143	11.428571429	3.361426857	0 # molecule nr 956
+Ion_Type1_639	17.901459143	11.428571429	3.865710857	0 # molecule nr 957
+Ion_Type1_640	17.901459143	11.428571429	2.857142857	0 # molecule nr 958
+Ion_Type3_317	17.142857143	11.428571429	6.218569714	0 # molecule nr 959
+Ion_Type1_641	17.901459143	11.428571429	6.722853714	0 # molecule nr 960
+Ion_Type1_642	17.901459143	11.428571429	5.714285714	0 # molecule nr 961
+Ion_Type3_318	17.142857143	11.428571429	9.075712571	0 # molecule nr 962
+Ion_Type1_643	17.901459143	11.428571429	9.579996571	0 # molecule nr 963
+Ion_Type1_644	17.901459143	11.428571429	8.571428571	0 # molecule nr 964
+Ion_Type3_319	17.142857143	11.428571429	11.932855429	0 # molecule nr 965
+Ion_Type1_645	17.901459143	11.428571429	12.437139429	0 # molecule nr 966
+Ion_Type1_646	17.901459143	11.428571429	11.428571429	0 # molecule nr 967
+Ion_Type3_320	17.142857143	11.428571429	14.789998286	0 # molecule nr 968
+Ion_Type1_647	17.901459143	11.428571429	15.294282286	0 # molecule nr 969
+Ion_Type1_648	17.901459143	11.428571429	14.285714286	0 # molecule nr 970
+Ion_Type3_321	17.142857143	11.428571429	17.647141143	0 # molecule nr 971
+Ion_Type1_649	17.901459143	11.428571429	18.151425143	0 # molecule nr 972
+Ion_Type1_650	17.901459143	11.428571429	17.142857143	0 # molecule nr 973
+Ion_Type3_322	17.142857143	14.285714286	0.504284000	0 # molecule nr 974
+Ion_Type1_651	17.901459143	14.285714286	1.008568000	0 # molecule nr 975
+Ion_Type1_652	17.901459143	14.285714286	0.000000000	0 # molecule nr 976
+Ion_Type3_323	17.142857143	14.285714286	3.361426857	0 # molecule nr 977
+Ion_Type1_653	17.901459143	14.285714286	3.865710857	0 # molecule nr 978
+Ion_Type1_654	17.901459143	14.285714286	2.857142857	0 # molecule nr 979
+Ion_Type3_324	17.142857143	14.285714286	6.218569714	0 # molecule nr 980
+Ion_Type1_655	17.901459143	14.285714286	6.722853714	0 # molecule nr 981
+Ion_Type1_656	17.901459143	14.285714286	5.714285714	0 # molecule nr 982
+Ion_Type3_325	17.142857143	14.285714286	9.075712571	0 # molecule nr 983
+Ion_Type1_657	17.901459143	14.285714286	9.579996571	0 # molecule nr 984
+Ion_Type1_658	17.901459143	14.285714286	8.571428571	0 # molecule nr 985
+Ion_Type3_326	17.142857143	14.285714286	11.932855429	0 # molecule nr 986
+Ion_Type1_659	17.901459143	14.285714286	12.437139429	0 # molecule nr 987
+Ion_Type1_660	17.901459143	14.285714286	11.428571429	0 # molecule nr 988
+Ion_Type3_327	17.142857143	14.285714286	14.789998286	0 # molecule nr 989
+Ion_Type1_661	17.901459143	14.285714286	15.294282286	0 # molecule nr 990
+Ion_Type1_662	17.901459143	14.285714286	14.285714286	0 # molecule nr 991
+Ion_Type3_328	17.142857143	14.285714286	17.647141143	0 # molecule nr 992
+Ion_Type1_663	17.901459143	14.285714286	18.151425143	0 # molecule nr 993
+Ion_Type1_664	17.901459143	14.285714286	17.142857143	0 # molecule nr 994
+Ion_Type3_329	17.142857143	17.142857143	0.504284000	0 # molecule nr 995
+Ion_Type1_665	17.901459143	17.142857143	1.008568000	0 # molecule nr 996
+Ion_Type1_666	17.901459143	17.142857143	0.000000000	0 # molecule nr 997
+Ion_Type3_330	17.142857143	17.142857143	3.361426857	0 # molecule nr 998
+Ion_Type1_667	17.901459143	17.142857143	3.865710857	0 # molecule nr 999
+Ion_Type1_668	17.901459143	17.142857143	2.857142857	0 # molecule nr 1000
+Ion_Type3_331	17.142857143	17.142857143	6.218569714	0 # molecule nr 1001
+Ion_Type1_669	17.901459143	17.142857143	6.722853714	0 # molecule nr 1002
+Ion_Type1_670	17.901459143	17.142857143	5.714285714	0 # molecule nr 1003
+Ion_Type3_332	17.142857143	17.142857143	9.075712571	0 # molecule nr 1004
+Ion_Type1_671	17.901459143	17.142857143	9.579996571	0 # molecule nr 1005
+Ion_Type1_672	17.901459143	17.142857143	8.571428571	0 # molecule nr 1006
+Ion_Type3_333	17.142857143	17.142857143	11.932855429	0 # molecule nr 1007
+Ion_Type1_673	17.901459143	17.142857143	12.437139429	0 # molecule nr 1008
+Ion_Type1_674	17.901459143	17.142857143	11.428571429	0 # molecule nr 1009
+Ion_Type3_334	17.142857143	17.142857143	14.789998286	0 # molecule nr 1010
+Ion_Type1_675	17.901459143	17.142857143	15.294282286	0 # molecule nr 1011
+Ion_Type1_676	17.901459143	17.142857143	14.285714286	0 # molecule nr 1012
+Ion_Type3_335	17.142857143	17.142857143	17.647141143	0 # molecule nr 1013
+Ion_Type1_677	17.901459143	17.142857143	18.151425143	0 # molecule nr 1014
+Ion_Type1_678	17.901459143	17.142857143	17.142857143	0 # molecule nr 1015
Index: tests/regression/Filling/FillWithMolecule/pre/test.conf
===================================================================
--- tests/regression/Filling/FillWithMolecule/pre/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillWithMolecule/pre/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,83 @@
+# 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)
+20	
+0	20	
+0	0	20	
+
+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	2	# 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	8	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 8
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 9
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 10
Index: tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at
===================================================================
--- tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,14 @@
+### filling with molecule
+
+AT_SETUP([Filling - filling box around molecule's surface])
+AT_KEYWORDS([filling])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf .], 0)
+AT_DATA([water.xyz], [[3
+ # test configuration, created by molecuilder test suite
+O       0.      0.      0.
+H       0.758602 0.     0.504284 
+H       0.758602 0.     -0.504284 
+]])
+AT_CHECK([../../molecuilder -i test.conf  -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
+AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Filling/SuspendInWater/pre/test.conf
===================================================================
--- tests/regression/Filling/SuspendInWater/pre/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/SuspendInWater/pre/test.conf	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,83 @@
+# 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)
+20	
+0	20	
+0	0	20	
+
+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	2	# 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	8	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 0
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 1
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 2
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 3
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 4
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 5
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 6
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 7
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 8
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 9
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 10
Index: tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at
===================================================================
--- tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
+++ tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -0,0 +1,9 @@
+### suspend in water with certain density
+
+AT_SETUP([Filling - suspend in water])
+AT_XFAIL_IF([/bin/true])
+AT_KEYWORDS([filling])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/pre/test.conf .], 0)
+AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr])
+AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
Index: sts/regression/Filling/testsuite-fill-void-with-molecule.at
===================================================================
--- tests/regression/Filling/testsuite-fill-void-with-molecule.at	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,34 +1,0 @@
-### 3. filling box
-
-AT_SETUP([Filling - filling void space in box])
-AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
-AT_DATA([water.xyz], [[3
- # test configuration, created by molecuilder test suite
-O       0.      0.      0.
-H       0.758602 0.     0.504284 
-H       0.758602 0.     -0.504284 
-]])
-AT_CHECK([../../molecuilder -i test.conf  -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Filling - filling void space in box with Undo])
-AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
-AT_DATA([water.xyz], [[3
- # test configuration, created by molecuilder test suite
-O       0.      0.      0.
-H       0.758602 0.     0.504284 
-H       0.758602 0.     -0.504284 
-]])
-AT_CHECK([../../molecuilder -i empty.conf  -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Filling - filling void space besides tenside micelle in box])
-AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/*.data .], 0)
-AT_CHECK([../../molecuilder -i tensid.data  -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
Index: sts/regression/Filling/testsuite-fill-with-molecule.at
===================================================================
--- tests/regression/Filling/testsuite-fill-with-molecule.at	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,13 +1,0 @@
-### 1. filling with molecule
-AT_SETUP([Filling - filling box around molecule's surface])
-AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0)
-AT_DATA([water.xyz], [[3
- # test configuration, created by molecuilder test suite
-O       0.      0.      0.
-H       0.758602 0.     0.504284 
-H       0.758602 0.     -0.504284 
-]])
-AT_CHECK([../../molecuilder -i test.conf  -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
Index: tests/regression/Filling/testsuite-filling.at
===================================================================
--- tests/regression/Filling/testsuite-filling.at	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ tests/regression/Filling/testsuite-filling.at	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -1,10 +1,10 @@
 AT_BANNER([MoleCuilder - Filling in molecules])
 
-# 1. filling box
-m4_include(Filling/testsuite-fill-with-molecule.at)
+# filling box
+m4_include(Filling/FillWithMolecule/testsuite-fill-with-molecule.at)
 
-# 2. suspend in water with certain density
-m4_include(Filling/testsuite-suspend-in-water.at)
+# suspend in water with certain density
+m4_include(Filling/SuspendInWater/testsuite-suspend-in-water.at)
 
-# 3. filling box
-m4_include(Filling/testsuite-fill-void-with-molecule.at)
+# filling box
+m4_include(Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at)
Index: sts/regression/Filling/testsuite-suspend-in-water.at
===================================================================
--- tests/regression/Filling/testsuite-suspend-in-water.at	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ 	(revision )
@@ -1,8 +1,0 @@
-### 2. suspend in water with certain density
-
-AT_SETUP([Filling - BROKEN: suspend in water])
-AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr])
-#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
Index: tests/regression/Makefile.am
===================================================================
--- tests/regression/Makefile.am	(revision 8a957e8b6a87527326d7123e0d60c7848a69a814)
+++ tests/regression/Makefile.am	(revision 08e6c8afef22dd16b9fe558118d4f67b0618a650)
@@ -34,7 +34,7 @@
 	$(srcdir)/Domain/RepeatBox/testsuite-domain-repeat-box.at \
 	$(srcdir)/Filling/testsuite-filling.at \
-	$(srcdir)/Filling/testsuite-fill-with-molecule.at \
-	$(srcdir)/Filling/testsuite-suspend-in-water.at \
-	$(srcdir)/Filling/testsuite-fill-void-with-molecule.at \
+	$(srcdir)/Filling/FillWithMolecule/testsuite-fill-with-molecule.at \
+	$(srcdir)/Filling/SuspendInWater/testsuite-suspend-in-water.at \
+	$(srcdir)/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at \
 	$(srcdir)/Fragmentation/testsuite-fragmentation.at \
 	$(srcdir)/Fragmentation/testsuite-fragmentation-config-check.at \
