# 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