| 1 | # ParallelCarParinello - main configuration file - created with molecuilder
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| 2 |
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| 3 | mainname pcp # programm name (for runtime files)
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| 4 | defaultpath not specified # where to put files during runtime
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| 5 | pseudopotpath not specified # where to find pseudopotentials
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| 6 |
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| 7 | ProcPEGamma 8 # for parallel computing: share constants
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| 8 | ProcPEPsi 1 # for parallel computing: share wave functions
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| 9 | DoOutVis 0 # Output data for OpenDX
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| 10 | DoOutMes 1 # Output data for measurements
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| 11 | DoOutOrbitals 0 # Output all Orbitals
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| 12 | DoOutCurr 0 # Ouput current density for OpenDx
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| 13 | DoOutNICS 0 # Output Nucleus independent current shieldings
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| 14 | DoPerturbation 0 # Do perturbation calculate and determine susceptibility and shielding
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| 15 | DoFullCurrent 0 # Do full perturbation
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| 16 | DoConstrainedMD 0 # Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
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| 17 | Thermostat Berendsen 2.5 # Which Thermostat and its parameters to use in MD case.
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| 18 | CommonWannier 0 # Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
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| 19 | SawtoothStart 0.01 # Absolute value for smooth transition at cell border
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| 20 | VectorPlane 0 # Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
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| 21 | VectorCut 0 # Cut plane axis value
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| 22 | AddGramSch 1 # Additional GramSchmidtOrtogonalization to be safe
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| 23 | Seed 1 # initial value for random seed for Psi coefficients
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| 24 |
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| 25 | MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps
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| 26 | Deltat 0.01 # time per MD step
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| 27 | OutVisStep 10 # Output visual data every ...th step
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| 28 | OutSrcStep 5 # Output "restart" data every ..th step
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| 29 | TargetTemp 0.000950045 # Target temperature
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| 30 | MaxPsiStep 0 # number of Minimisation steps per state (0 - default)
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| 31 | EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals
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| 32 |
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| 33 | # Values specifying when to stop
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| 34 | MaxMinStep 100 # Maximum number of steps
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| 35 | RelEpsTotalE 1e-07 # relative change in total energy
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| 36 | RelEpsKineticE 1e-05 # relative change in kinetic energy
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| 37 | MaxMinStopStep 0 # check every ..th steps
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| 38 | MaxMinGapStopStep 0 # check every ..th steps
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| 39 |
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| 40 | # Values specifying when to stop for INIT, otherwise same as above
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| 41 | MaxInitMinStep 100 # Maximum number of steps
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| 42 | InitRelEpsTotalE 1e-05 # relative change in total energy
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| 43 | InitRelEpsKineticE 0.0001 # relative change in kinetic energy
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| 44 | InitMaxMinStopStep 0 # check every ..th steps
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| 45 | InitMaxMinGapStopStep 0 # check every ..th steps
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| 46 |
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| 47 | BoxLength # (Length of a unit cell)
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| 48 | 25
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| 49 | 0 25
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| 50 | 0 0 25
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| 51 |
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| 52 | ECut 128 # energy cutoff for discretization in Hartrees
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| 53 | MaxLevel 5 # number of different levels in the code, >=2
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| 54 | Level0Factor 2 # factor by which node number increases from S to 0 level
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| 55 | RiemannTensor 0 # (Use metric)
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| 56 | PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown
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| 57 | MaxPsiDouble 0 # here: specifying both maximum number of SpinUp- and -Down-states
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| 58 | PsiMaxNoUp 0 # here: specifying maximum number of SpinUp-states
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| 59 | PsiMaxNoDown 0 # here: specifying maximum number of SpinDown-states
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| 60 | AddPsis 0 # Additional unoccupied Psis for bandgap determination
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| 61 |
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| 62 | RCut 20 # R-cut for the ewald summation
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| 63 | StructOpt 0 # Do structure optimization beforehand
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| 64 | IsAngstroem 1 # 0 - Bohr, 1 - Angstroem
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| 65 | RelativeCoord 0 # whether ion coordinates are relative (1) or absolute (0)
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| 66 | MaxTypes 3 # maximum number of different ion types
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| 67 |
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| 68 | # Ion type data (PP = PseudoPotential, Z = atomic number)
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| 69 | #Ion_TypeNr. Amount Z RGauss L_Max(PP)L_Loc(PP)IonMass # chemical name, symbol
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| 70 | Ion_Type1 418 1 1.0 3 3 1.00800000000 Hydrogen H
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| 71 | Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C
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| 72 | Ion_Type3 205 8 1.0 3 3 15.99900000000 Oxygen O
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| 73 | #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
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| 74 | Ion_Type2_1 13.129055911 9.787325879 9.993813099 0 # molecule nr 0
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| 75 | Ion_Type2_2 11.880055911 10.670325879 9.993813099 0 # molecule nr 1
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| 76 | Ion_Type2_3 10.631055911 9.787325879 9.993813099 0 # molecule nr 2
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| 77 | Ion_Type1_1 13.129055911 9.158325879 9.103813099 0 # molecule nr 3
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| 78 | Ion_Type1_2 13.129055911 9.158325879 10.883813099 0 # molecule nr 4
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| 79 | Ion_Type1_3 14.019055911 10.416325879 9.993813099 0 # molecule nr 5
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| 80 | Ion_Type1_4 11.880055911 11.300325879 9.103813099 0 # molecule nr 6
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| 81 | Ion_Type1_5 11.880055911 11.300325879 10.883813099 0 # molecule nr 7
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| 82 | Ion_Type1_6 9.741055911 10.416325879 9.993813099 0 # molecule nr 8
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| 83 | Ion_Type1_7 10.631055911 9.158325879 9.103813099 0 # molecule nr 9
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| 84 | Ion_Type1_8 10.631055911 9.158325879 10.883813099 0 # molecule nr 10
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| 85 | Ion_Type3_1 4.712055911 4.678325879 4.643813099 0 # molecule nr 11
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| 86 | Ion_Type1_9 3.918055911 4.391325879 4.189813099 0 # molecule nr 12
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| 87 | Ion_Type1_10 5.342055911 4.866325879 3.945813099 0 # molecule nr 13
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| 88 | Ion_Type3_2 7.812055911 4.678325879 4.643813099 0 # molecule nr 14
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| 89 | Ion_Type1_11 8.175055911 3.859325879 4.983813099 0 # molecule nr 15
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| 90 | Ion_Type1_12 6.888055911 4.661325879 4.895813099 0 # molecule nr 16
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| 91 | Ion_Type3_3 10.912055911 4.678325879 4.643813099 0 # molecule nr 17
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| 92 | Ion_Type1_13 11.666055911 4.089325879 4.698813099 0 # molecule nr 18
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| 93 | Ion_Type1_14 10.147055911 4.111325879 4.751813099 0 # molecule nr 19
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| 94 | Ion_Type3_4 14.012055911 4.678325879 4.643813099 0 # molecule nr 20
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| 95 | Ion_Type1_15 13.191055911 5.063325879 4.333813099 0 # molecule nr 21
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| 96 | Ion_Type1_16 13.821055911 3.745325879 4.753813099 0 # molecule nr 22
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| 97 | Ion_Type3_5 17.112055911 4.678325879 4.643813099 0 # molecule nr 23
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| 98 | Ion_Type1_17 16.356055911 4.753325879 4.059813099 0 # molecule nr 24
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| 99 | Ion_Type1_18 17.869055911 4.603325879 4.059813099 0 # molecule nr 25
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| 100 | Ion_Type3_6 20.212055911 4.678325879 4.643813099 0 # molecule nr 26
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| 101 | Ion_Type1_19 19.767055911 3.850325879 4.830813099 0 # molecule nr 27
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| 102 | Ion_Type1_20 20.743055911 4.503325879 3.865813099 0 # molecule nr 28
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| 103 | Ion_Type3_7 4.712055911 7.778325879 4.643813099 0 # molecule nr 29
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| 104 | Ion_Type1_21 4.848055911 8.717325879 4.779813099 0 # molecule nr 30
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| 105 | Ion_Type1_22 4.224055911 7.716325879 3.820813099 0 # molecule nr 31
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| 106 | Ion_Type3_8 7.812055911 7.778325879 4.643813099 0 # molecule nr 32
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| 107 | Ion_Type1_23 7.796055911 6.899325879 5.026813099 0 # molecule nr 33
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| 108 | Ion_Type1_24 8.408055911 8.279325879 5.202813099 0 # molecule nr 34
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| 109 | Ion_Type3_9 10.912055911 7.778325879 4.643813099 0 # molecule nr 35
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| 110 | Ion_Type1_25 11.766055911 7.342325879 4.660813099 0 # molecule nr 36
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| 111 | Ion_Type1_26 10.960055911 8.386325879 3.903813099 0 # molecule nr 37
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| 112 | Ion_Type3_10 14.012055911 7.778325879 4.643813099 0 # molecule nr 38
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| 113 | Ion_Type1_27 13.569055911 8.375325879 4.038813099 0 # molecule nr 39
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| 114 | Ion_Type1_28 14.453055911 7.139325879 4.081813099 0 # molecule nr 40
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| 115 | Ion_Type3_11 17.112055911 7.778325879 4.643813099 0 # molecule nr 41
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| 116 | Ion_Type1_29 17.271055911 6.833325879 4.640813099 0 # molecule nr 42
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| 117 | Ion_Type1_30 17.658055911 8.118325879 5.354813099 0 # molecule nr 43
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| 118 | Ion_Type3_12 20.212055911 7.778325879 4.643813099 0 # molecule nr 44
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| 119 | Ion_Type1_31 20.207055911 8.093325879 5.548813099 0 # molecule nr 45
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| 120 | Ion_Type1_32 19.348055911 8.007325879 4.297813099 0 # molecule nr 46
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| 121 | Ion_Type3_13 4.712055911 10.878325879 4.643813099 0 # molecule nr 47
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| 122 | Ion_Type1_33 5.158055911 11.711325879 4.804813099 0 # molecule nr 48
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| 123 | Ion_Type1_34 3.778055911 11.083325879 4.701813099 0 # molecule nr 49
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| 124 | Ion_Type3_14 7.812055911 10.878325879 4.643813099 0 # molecule nr 50
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| 125 | Ion_Type1_35 8.481055911 10.513325879 4.062813099 0 # molecule nr 51
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| 126 | Ion_Type1_36 7.394055911 11.572325879 4.132813099 0 # molecule nr 52
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| 127 | Ion_Type3_15 10.912055911 10.878325879 4.643813099 0 # molecule nr 53
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| 128 | Ion_Type1_37 11.090055911 11.636325879 5.201813099 0 # molecule nr 54
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| 129 | Ion_Type1_38 10.724055911 11.247325879 3.779813099 0 # molecule nr 55
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| 130 | Ion_Type3_16 14.012055911 10.878325879 4.643813099 0 # molecule nr 56
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| 131 | Ion_Type1_39 13.086055911 10.640325879 4.703813099 0 # molecule nr 57
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| 132 | Ion_Type1_40 14.204055911 11.334325879 5.464813099 0 # molecule nr 58
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| 133 | Ion_Type3_17 17.112055911 10.878325879 4.643813099 0 # molecule nr 59
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| 134 | Ion_Type1_41 16.256055911 10.644325879 4.281813099 0 # molecule nr 60
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| 135 | Ion_Type1_42 17.269055911 10.237325879 5.338813099 0 # molecule nr 61
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| 136 | Ion_Type3_18 20.212055911 10.878325879 4.643813099 0 # molecule nr 62
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| 137 | Ion_Type1_43 20.355055911 11.271325879 5.505813099 0 # molecule nr 63
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| 138 | Ion_Type1_44 19.288055911 10.623325879 4.638813099 0 # molecule nr 64
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| 139 | Ion_Type3_19 4.712055911 13.978325879 4.643813099 0 # molecule nr 65
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| 140 | Ion_Type1_45 5.047055911 14.782325879 5.043813099 0 # molecule nr 66
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| 141 | Ion_Type1_46 4.564055911 13.380325879 5.378813099 0 # molecule nr 67
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| 142 | Ion_Type3_20 7.812055911 13.978325879 4.643813099 0 # molecule nr 68
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| 143 | Ion_Type1_47 8.047055911 13.382325879 3.930813099 0 # molecule nr 69
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| 144 | Ion_Type1_48 7.501055911 14.773325879 4.207813099 0 # molecule nr 70
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| 145 | Ion_Type3_21 10.912055911 13.978325879 4.643813099 0 # molecule nr 71
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| 146 | Ion_Type1_49 10.056055911 13.549325879 4.604813099 0 # molecule nr 72
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| 147 | Ion_Type1_50 11.080055911 14.276325879 3.748813099 0 # molecule nr 73
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| 148 | Ion_Type3_22 14.012055911 13.978325879 4.643813099 0 # molecule nr 74
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| 149 | Ion_Type1_51 14.438055911 13.634325879 3.857813099 0 # molecule nr 75
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| 150 | Ion_Type1_52 13.811055911 13.205325879 5.173813099 0 # molecule nr 76
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| 151 | Ion_Type3_23 17.112055911 13.978325879 4.643813099 0 # molecule nr 77
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| 152 | Ion_Type1_53 16.943055911 14.221325879 3.731813099 0 # molecule nr 78
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| 153 | Ion_Type1_54 17.999055911 14.293325879 4.822813099 0 # molecule nr 79
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| 154 | Ion_Type3_24 20.212055911 13.978325879 4.643813099 0 # molecule nr 80
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| 155 | Ion_Type1_55 20.552055911 13.539325879 3.862813099 0 # molecule nr 81
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| 156 | Ion_Type1_56 19.991055911 13.269325879 5.249813099 0 # molecule nr 82
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| 157 | Ion_Type3_25 4.712055911 17.078325879 4.643813099 0 # molecule nr 83
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| 158 | Ion_Type1_57 3.808055911 17.386325879 4.565813099 0 # molecule nr 84
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| 159 | Ion_Type1_58 5.011055911 16.959325879 3.740813099 0 # molecule nr 85
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| 160 | Ion_Type3_26 7.812055911 17.078325879 4.643813099 0 # molecule nr 86
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| 161 | Ion_Type1_59 8.047055911 16.344325879 5.213813099 0 # molecule nr 87
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| 162 | Ion_Type1_60 7.470055911 17.750325879 5.234813099 0 # molecule nr 88
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| 163 | Ion_Type3_27 10.912055911 17.078325879 4.643813099 0 # molecule nr 89
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| 164 | Ion_Type1_61 11.093055911 16.137325879 4.638813099 0 # molecule nr 90
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| 165 | Ion_Type1_62 10.501055911 17.246325879 5.492813099 0 # molecule nr 91
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| 166 | Ion_Type3_28 14.012055911 17.078325879 4.643813099 0 # molecule nr 92
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| 167 | Ion_Type1_63 13.325055911 16.779325879 4.045813099 0 # molecule nr 93
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| 168 | Ion_Type1_64 13.659055911 16.925325879 5.521813099 0 # molecule nr 94
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| 169 | Ion_Type3_29 17.112055911 17.078325879 4.643813099 0 # molecule nr 95
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| 170 | Ion_Type1_65 16.446055911 17.266325879 3.980813099 0 # molecule nr 96
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| 171 | Ion_Type1_66 17.825055911 16.653325879 4.163813099 0 # molecule nr 97
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| 172 | Ion_Type3_30 20.212055911 17.078325879 4.643813099 0 # molecule nr 98
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| 173 | Ion_Type1_67 20.791055911 16.901325879 5.386813099 0 # molecule nr 99
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| 174 | Ion_Type1_68 19.325055911 16.953325879 4.985813099 0 # molecule nr 100
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| 175 | Ion_Type3_31 4.712055911 20.178325879 4.643813099 0 # molecule nr 101
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| 176 | Ion_Type1_69 5.377055911 20.135325879 3.954813099 0 # molecule nr 102
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| 177 | Ion_Type1_70 4.057055911 19.524325879 4.395813099 0 # molecule nr 103
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| 178 | Ion_Type3_32 7.812055911 20.178325879 4.643813099 0 # molecule nr 104
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| 179 | Ion_Type1_71 8.144055911 20.094325879 5.538813099 0 # molecule nr 105
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| 180 | Ion_Type1_72 8.551055911 19.937325879 4.082813099 0 # molecule nr 106
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| 181 | Ion_Type3_33 10.912055911 20.178325879 4.643813099 0 # molecule nr 107
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| 182 | Ion_Type1_73 10.497055911 20.644325879 5.370813099 0 # molecule nr 108
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| 183 | Ion_Type1_74 11.529055911 20.807325879 4.267813099 0 # molecule nr 109
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| 184 | Ion_Type3_34 14.012055911 20.178325879 4.643813099 0 # molecule nr 110
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| 185 | Ion_Type1_75 13.188055911 20.471325879 5.035813099 0 # molecule nr 111
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| 186 | Ion_Type1_76 14.592055911 20.007325879 5.386813099 0 # molecule nr 112
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| 187 | Ion_Type3_35 17.112055911 20.178325879 4.643813099 0 # molecule nr 113
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| 188 | Ion_Type1_77 16.790055911 20.064325879 5.538813099 0 # molecule nr 114
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| 189 | Ion_Type1_78 16.966055911 19.331325879 4.218813099 0 # molecule nr 115
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| 190 | Ion_Type3_36 20.212055911 20.178325879 4.643813099 0 # molecule nr 116
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| 191 | Ion_Type1_79 19.649055911 19.601325879 4.125813099 0 # molecule nr 117
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| 192 | Ion_Type1_80 20.934055911 19.620325879 4.936813099 0 # molecule nr 118
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| 193 | Ion_Type3_37 4.712055911 4.678325879 7.743813099 0 # molecule nr 119
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| 194 | Ion_Type1_81 3.930055911 4.142325879 7.887813099 0 # molecule nr 120
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| 195 | Ion_Type1_82 4.479055911 5.548325879 8.072813099 0 # molecule nr 121
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| 196 | Ion_Type3_38 7.812055911 4.678325879 7.743813099 0 # molecule nr 122
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| 197 | Ion_Type1_83 7.412055911 4.536325879 6.884813099 0 # molecule nr 123
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| 198 | Ion_Type1_84 8.137055911 3.817325879 8.009813099 0 # molecule nr 124
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| 199 | Ion_Type3_39 10.912055911 4.678325879 7.743813099 0 # molecule nr 125
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| 200 | Ion_Type1_85 10.577055911 5.494325879 8.118813099 0 # molecule nr 126
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| 201 | Ion_Type1_86 11.103055911 4.120325879 8.498813099 0 # molecule nr 127
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| 202 | Ion_Type3_40 14.012055911 4.678325879 7.743813099 0 # molecule nr 128
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| 203 | Ion_Type1_87 14.510055911 5.177325879 7.094813099 0 # molecule nr 129
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| 204 | Ion_Type1_88 13.769055911 3.866325879 7.296813099 0 # molecule nr 130
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| 205 | Ion_Type3_41 17.112055911 4.678325879 7.743813099 0 # molecule nr 131
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| 206 | Ion_Type1_89 17.448055911 5.298325879 7.093813099 0 # molecule nr 132
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| 207 | Ion_Type1_90 17.028055911 3.848325879 7.272813099 0 # molecule nr 133
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| 208 | Ion_Type3_42 20.212055911 4.678325879 7.743813099 0 # molecule nr 134
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| 209 | Ion_Type1_91 19.303055911 4.655325879 8.045813099 0 # molecule nr 135
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| 210 | Ion_Type1_92 20.727055911 4.878325879 8.526813099 0 # molecule nr 136
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| 211 | Ion_Type3_43 4.712055911 7.778325879 7.743813099 0 # molecule nr 137
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| 212 | Ion_Type1_93 4.387055911 7.912325879 8.635813099 0 # molecule nr 138
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| 213 | Ion_Type1_94 4.490055911 6.870325879 7.533813099 0 # molecule nr 139
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| 214 | Ion_Type3_44 7.812055911 7.778325879 7.743813099 0 # molecule nr 140
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| 215 | Ion_Type1_95 8.287055911 6.951325879 7.646813099 0 # molecule nr 141
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| 216 | Ion_Type1_96 6.936055911 7.526325879 8.040813099 0 # molecule nr 142
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| 217 | Ion_Type3_45 17.112055911 7.778325879 7.743813099 0 # molecule nr 143
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| 218 | Ion_Type1_97 17.466055911 7.073325879 7.199813099 0 # molecule nr 144
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| 219 | Ion_Type1_98 16.710055911 8.390325879 7.124813099 0 # molecule nr 145
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| 220 | Ion_Type3_46 20.212055911 7.778325879 7.743813099 0 # molecule nr 146
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| 221 | Ion_Type1_99 21.150055911 7.756325879 7.549813099 0 # molecule nr 147
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| 222 | Ion_Type1_100 19.794055911 8.016325879 6.914813099 0 # molecule nr 148
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| 223 | Ion_Type3_47 4.712055911 10.878325879 7.743813099 0 # molecule nr 149
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| 224 | Ion_Type1_101 5.053055911 10.092325879 7.313813099 0 # molecule nr 150
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| 225 | Ion_Type1_102 4.710055911 11.551325879 7.061813099 0 # molecule nr 151
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| 226 | Ion_Type3_48 17.112055911 10.878325879 7.743813099 0 # molecule nr 152
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| 227 | Ion_Type1_103 17.481055911 10.051325879 8.057813099 0 # molecule nr 153
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| 228 | Ion_Type1_104 17.812055911 11.522325879 7.863813099 0 # molecule nr 154
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| 229 | Ion_Type3_49 20.212055911 10.878325879 7.743813099 0 # molecule nr 155
|
|---|
| 230 | Ion_Type1_105 20.293055911 10.517325879 6.859813099 0 # molecule nr 156
|
|---|
| 231 | Ion_Type1_106 20.016055911 10.124325879 8.301813099 0 # molecule nr 157
|
|---|
| 232 | Ion_Type3_50 4.712055911 13.978325879 7.743813099 0 # molecule nr 158
|
|---|
| 233 | Ion_Type1_107 4.195055911 14.461325879 8.390813099 0 # molecule nr 159
|
|---|
| 234 | Ion_Type1_108 4.511055911 14.397325879 6.905813099 0 # molecule nr 160
|
|---|
| 235 | Ion_Type3_51 7.812055911 13.978325879 7.743813099 0 # molecule nr 161
|
|---|
| 236 | Ion_Type1_109 7.204055911 13.586325879 7.114813099 0 # molecule nr 162
|
|---|
| 237 | Ion_Type1_110 8.679055911 13.674325879 7.470813099 0 # molecule nr 163
|
|---|
| 238 | Ion_Type3_52 10.912055911 13.978325879 7.743813099 0 # molecule nr 164
|
|---|
| 239 | Ion_Type1_111 11.010055911 14.867325879 8.088813099 0 # molecule nr 165
|
|---|
| 240 | Ion_Type1_112 10.662055911 14.095325879 6.825813099 0 # molecule nr 166
|
|---|
| 241 | Ion_Type3_53 14.012055911 13.978325879 7.743813099 0 # molecule nr 167
|
|---|
| 242 | Ion_Type1_113 14.699055911 14.453325879 7.273813099 0 # molecule nr 168
|
|---|
| 243 | Ion_Type1_114 13.229055911 14.523325879 7.651813099 0 # molecule nr 169
|
|---|
| 244 | Ion_Type3_54 17.112055911 13.978325879 7.743813099 0 # molecule nr 170
|
|---|
| 245 | Ion_Type1_115 17.451055911 13.084325879 7.811813099 0 # molecule nr 171
|
|---|
| 246 | Ion_Type1_116 16.301055911 13.897325879 7.238813099 0 # molecule nr 172
|
|---|
| 247 | Ion_Type3_55 20.212055911 13.978325879 7.743813099 0 # molecule nr 173
|
|---|
| 248 | Ion_Type1_117 20.698055911 14.646325879 8.229813099 0 # molecule nr 174
|
|---|
| 249 | Ion_Type1_118 19.810055911 13.427325879 8.416813099 0 # molecule nr 175
|
|---|
| 250 | Ion_Type3_56 4.712055911 17.078325879 7.743813099 0 # molecule nr 176
|
|---|
| 251 | Ion_Type1_119 5.077055911 17.815325879 7.251813099 0 # molecule nr 177
|
|---|
| 252 | Ion_Type1_120 4.370055911 16.481325879 7.076813099 0 # molecule nr 178
|
|---|
| 253 | Ion_Type3_57 7.812055911 17.078325879 7.743813099 0 # molecule nr 179
|
|---|
| 254 | Ion_Type1_121 8.424055911 17.442325879 8.385813099 0 # molecule nr 180
|
|---|
| 255 | Ion_Type1_122 7.241055911 16.498325879 8.249813099 0 # molecule nr 181
|
|---|
| 256 | Ion_Type3_58 10.912055911 17.078325879 7.743813099 0 # molecule nr 182
|
|---|
| 257 | Ion_Type1_123 10.007055911 17.384325879 7.666813099 0 # molecule nr 183
|
|---|
| 258 | Ion_Type1_124 11.407055911 17.611325879 7.119813099 0 # molecule nr 184
|
|---|
| 259 | Ion_Type3_59 14.012055911 17.078325879 7.743813099 0 # molecule nr 185
|
|---|
| 260 | Ion_Type1_125 13.405055911 17.509325879 8.346813099 0 # molecule nr 186
|
|---|
| 261 | Ion_Type1_126 14.737055911 16.780325879 8.294813099 0 # molecule nr 187
|
|---|
| 262 | Ion_Type3_60 17.112055911 17.078325879 7.743813099 0 # molecule nr 188
|
|---|
| 263 | Ion_Type1_127 16.589055911 16.402325879 8.177813099 0 # molecule nr 189
|
|---|
| 264 | Ion_Type1_128 17.545055911 16.627325879 7.017813099 0 # molecule nr 190
|
|---|
| 265 | Ion_Type3_61 20.212055911 17.078325879 7.743813099 0 # molecule nr 191
|
|---|
| 266 | Ion_Type1_129 20.164055911 16.759325879 8.646813099 0 # molecule nr 192
|
|---|
| 267 | Ion_Type1_130 20.747055911 17.872325879 7.790813099 0 # molecule nr 193
|
|---|
| 268 | Ion_Type3_62 4.712055911 20.178325879 7.743813099 0 # molecule nr 194
|
|---|
| 269 | Ion_Type1_131 5.341055911 20.892325879 7.631813099 0 # molecule nr 195
|
|---|
| 270 | Ion_Type1_132 5.065055911 19.455325879 7.222813099 0 # molecule nr 196
|
|---|
| 271 | Ion_Type3_63 7.812055911 20.178325879 7.743813099 0 # molecule nr 197
|
|---|
| 272 | Ion_Type1_133 7.130055911 19.822325879 8.315813099 0 # molecule nr 198
|
|---|
| 273 | Ion_Type1_134 8.438055911 20.597325879 8.336813099 0 # molecule nr 199
|
|---|
| 274 | Ion_Type3_64 10.912055911 20.178325879 7.743813099 0 # molecule nr 200
|
|---|
| 275 | Ion_Type1_135 11.157055911 19.403325879 7.235813099 0 # molecule nr 201
|
|---|
| 276 | Ion_Type1_136 10.224055911 19.876325879 8.338813099 0 # molecule nr 202
|
|---|
| 277 | Ion_Type3_65 14.012055911 20.178325879 7.743813099 0 # molecule nr 203
|
|---|
| 278 | Ion_Type1_137 14.394055911 20.411325879 8.590813099 0 # molecule nr 204
|
|---|
| 279 | Ion_Type1_138 14.363055911 19.308325879 7.545813099 0 # molecule nr 205
|
|---|
| 280 | Ion_Type3_66 17.112055911 20.178325879 7.743813099 0 # molecule nr 206
|
|---|
| 281 | Ion_Type1_139 17.165055911 19.460325879 8.375813099 0 # molecule nr 207
|
|---|
| 282 | Ion_Type1_140 17.262055911 20.972325879 8.258813099 0 # molecule nr 208
|
|---|
| 283 | Ion_Type3_67 20.212055911 20.178325879 7.743813099 0 # molecule nr 209
|
|---|
| 284 | Ion_Type1_141 20.733055911 19.668325879 8.365813099 0 # molecule nr 210
|
|---|
| 285 | Ion_Type1_142 19.590055911 20.667325879 8.284813099 0 # molecule nr 211
|
|---|
| 286 | Ion_Type3_68 4.712055911 4.678325879 10.843813099 0 # molecule nr 212
|
|---|
| 287 | Ion_Type1_143 4.032055911 4.289325879 11.395813099 0 # molecule nr 213
|
|---|
| 288 | Ion_Type1_144 5.537055911 4.476325879 11.287813099 0 # molecule nr 214
|
|---|
| 289 | Ion_Type3_69 7.812055911 4.678325879 10.843813099 0 # molecule nr 215
|
|---|
| 290 | Ion_Type1_145 8.346055911 5.022325879 10.125813099 0 # molecule nr 216
|
|---|
| 291 | Ion_Type1_146 7.478055911 5.454325879 11.296813099 0 # molecule nr 217
|
|---|
| 292 | Ion_Type3_70 10.912055911 4.678325879 10.843813099 0 # molecule nr 218
|
|---|
| 293 | Ion_Type1_147 10.694055911 5.401325879 11.433813099 0 # molecule nr 219
|
|---|
| 294 | Ion_Type1_148 11.251055911 3.987325879 11.414813099 0 # molecule nr 220
|
|---|
| 295 | Ion_Type3_71 14.012055911 4.678325879 10.843813099 0 # molecule nr 221
|
|---|
| 296 | Ion_Type1_149 13.430055911 5.149325879 11.441813099 0 # molecule nr 222
|
|---|
| 297 | Ion_Type1_150 14.564055911 4.137325879 11.410813099 0 # molecule nr 223
|
|---|
| 298 | Ion_Type3_72 17.112055911 4.678325879 10.843813099 0 # molecule nr 224
|
|---|
| 299 | Ion_Type1_151 16.343055911 4.783325879 11.405813099 0 # molecule nr 225
|
|---|
| 300 | Ion_Type1_152 17.815055911 4.408325879 11.436813099 0 # molecule nr 226
|
|---|
| 301 | Ion_Type3_73 20.212055911 4.678325879 10.843813099 0 # molecule nr 227
|
|---|
| 302 | Ion_Type1_153 19.473055911 4.726325879 10.235813099 0 # molecule nr 228
|
|---|
| 303 | Ion_Type1_154 20.991055911 4.677325879 10.285813099 0 # molecule nr 229
|
|---|
| 304 | Ion_Type3_74 4.712055911 7.778325879 10.843813099 0 # molecule nr 230
|
|---|
| 305 | Ion_Type1_155 5.403055911 7.125325879 10.961813099 0 # molecule nr 231
|
|---|
| 306 | Ion_Type1_156 4.567055911 8.145325879 11.716813099 0 # molecule nr 232
|
|---|
| 307 | Ion_Type3_75 7.812055911 7.778325879 10.843813099 0 # molecule nr 233
|
|---|
| 308 | Ion_Type1_157 7.844055911 7.097325879 11.517813099 0 # molecule nr 234
|
|---|
| 309 | Ion_Type1_158 8.685055911 8.173325879 10.850813099 0 # molecule nr 235
|
|---|
| 310 | Ion_Type3_76 17.112055911 7.778325879 10.843813099 0 # molecule nr 236
|
|---|
| 311 | Ion_Type1_159 16.418055911 8.376325879 10.561813099 0 # molecule nr 237
|
|---|
| 312 | Ion_Type1_160 17.915055911 8.301325879 10.814813099 0 # molecule nr 238
|
|---|
| 313 | Ion_Type3_77 20.212055911 7.778325879 10.843813099 0 # molecule nr 239
|
|---|
| 314 | Ion_Type1_161 19.737055911 6.949325879 10.764813099 0 # molecule nr 240
|
|---|
| 315 | Ion_Type1_162 21.073055911 7.537325879 11.188813099 0 # molecule nr 241
|
|---|
| 316 | Ion_Type3_78 4.712055911 10.878325879 10.843813099 0 # molecule nr 242
|
|---|
| 317 | Ion_Type1_163 5.208055911 10.202325879 10.380813099 0 # molecule nr 243
|
|---|
| 318 | Ion_Type1_164 4.513055911 10.495325879 11.699813099 0 # molecule nr 244
|
|---|
| 319 | Ion_Type3_79 17.112055911 10.878325879 10.843813099 0 # molecule nr 245
|
|---|
| 320 | Ion_Type1_165 16.783055911 10.073325879 11.247813099 0 # molecule nr 246
|
|---|
| 321 | Ion_Type1_166 17.116055911 11.525325879 11.550813099 0 # molecule nr 247
|
|---|
| 322 | Ion_Type3_80 20.212055911 10.878325879 10.843813099 0 # molecule nr 248
|
|---|
| 323 | Ion_Type1_167 20.130055911 10.400325879 10.016813099 0 # molecule nr 249
|
|---|
| 324 | Ion_Type1_168 19.698055911 11.677325879 10.718813099 0 # molecule nr 250
|
|---|
| 325 | Ion_Type3_81 4.712055911 13.978325879 10.843813099 0 # molecule nr 251
|
|---|
| 326 | Ion_Type1_169 3.919055911 14.136325879 11.358813099 0 # molecule nr 252
|
|---|
| 327 | Ion_Type1_170 4.960055911 14.839325879 10.501813099 0 # molecule nr 253
|
|---|
| 328 | Ion_Type3_82 7.812055911 13.978325879 10.843813099 0 # molecule nr 254
|
|---|
| 329 | Ion_Type1_171 7.778055911 14.779325879 11.368813099 0 # molecule nr 255
|
|---|
| 330 | Ion_Type1_172 8.050055911 13.287325879 11.463813099 0 # molecule nr 256
|
|---|
| 331 | Ion_Type3_83 14.012055911 13.978325879 10.843813099 0 # molecule nr 257
|
|---|
| 332 | Ion_Type1_173 14.819055911 14.416325879 10.568813099 0 # molecule nr 258
|
|---|
| 333 | Ion_Type1_174 13.453055911 13.979325879 10.064813099 0 # molecule nr 259
|
|---|
| 334 | Ion_Type3_84 17.112055911 13.978325879 10.843813099 0 # molecule nr 260
|
|---|
| 335 | Ion_Type1_175 17.521055911 14.826325879 11.023813099 0 # molecule nr 261
|
|---|
| 336 | Ion_Type1_176 17.243055911 13.466325879 11.643813099 0 # molecule nr 262
|
|---|
| 337 | Ion_Type3_85 20.212055911 13.978325879 10.843813099 0 # molecule nr 263
|
|---|
| 338 | Ion_Type1_177 19.464055911 14.532325879 10.615813099 0 # molecule nr 264
|
|---|
| 339 | Ion_Type1_178 20.940055911 14.320325879 10.321813099 0 # molecule nr 265
|
|---|
| 340 | Ion_Type3_86 4.712055911 17.078325879 10.843813099 0 # molecule nr 266
|
|---|
| 341 | Ion_Type1_179 5.410055911 17.656325879 11.156813099 0 # molecule nr 267
|
|---|
| 342 | Ion_Type1_180 3.970055911 17.249325879 11.425813099 0 # molecule nr 268
|
|---|
| 343 | Ion_Type3_87 7.812055911 17.078325879 10.843813099 0 # molecule nr 269
|
|---|
| 344 | Ion_Type1_181 7.726055911 16.501325879 10.083813099 0 # molecule nr 270
|
|---|
| 345 | Ion_Type1_182 8.157055911 16.518325879 11.540813099 0 # molecule nr 271
|
|---|
| 346 | Ion_Type3_88 10.912055911 17.078325879 10.843813099 0 # molecule nr 272
|
|---|
| 347 | Ion_Type1_183 10.789055911 17.984325879 11.131813099 0 # molecule nr 273
|
|---|
| 348 | Ion_Type1_184 10.874055911 16.556325879 11.646813099 0 # molecule nr 274
|
|---|
| 349 | Ion_Type3_89 14.012055911 17.078325879 10.843813099 0 # molecule nr 275
|
|---|
| 350 | Ion_Type1_185 13.690055911 16.555325879 11.579813099 0 # molecule nr 276
|
|---|
| 351 | Ion_Type1_186 13.539055911 16.746325879 10.078813099 0 # molecule nr 277
|
|---|
| 352 | Ion_Type3_90 17.112055911 17.078325879 10.843813099 0 # molecule nr 278
|
|---|
| 353 | Ion_Type1_187 18.028055911 16.966325879 10.584813099 0 # molecule nr 279
|
|---|
| 354 | Ion_Type1_188 16.629055911 16.430325879 10.328813099 0 # molecule nr 280
|
|---|
| 355 | Ion_Type3_91 20.212055911 17.078325879 10.843813099 0 # molecule nr 281
|
|---|
| 356 | Ion_Type1_189 19.295055911 17.314325879 10.992813099 0 # molecule nr 282
|
|---|
| 357 | Ion_Type1_190 20.569055911 17.795325879 10.316813099 0 # molecule nr 283
|
|---|
| 358 | Ion_Type3_92 4.712055911 20.178325879 10.843813099 0 # molecule nr 284
|
|---|
| 359 | Ion_Type1_191 4.696055911 21.075325879 10.504813099 0 # molecule nr 285
|
|---|
| 360 | Ion_Type1_192 3.803055911 19.989325879 11.082813099 0 # molecule nr 286
|
|---|
| 361 | Ion_Type3_93 7.812055911 20.178325879 10.843813099 0 # molecule nr 287
|
|---|
| 362 | Ion_Type1_193 8.064055911 20.227325879 11.766813099 0 # molecule nr 288
|
|---|
| 363 | Ion_Type1_194 8.171055911 20.973325879 10.446813099 0 # molecule nr 289
|
|---|
| 364 | Ion_Type3_94 10.912055911 20.178325879 10.843813099 0 # molecule nr 290
|
|---|
| 365 | Ion_Type1_195 11.792055911 19.953325879 10.537813099 0 # molecule nr 291
|
|---|
| 366 | Ion_Type1_196 10.443055911 19.343325879 10.883813099 0 # molecule nr 292
|
|---|
| 367 | Ion_Type3_95 14.012055911 20.178325879 10.843813099 0 # molecule nr 293
|
|---|
| 368 | Ion_Type1_197 14.579055911 20.084325879 10.076813099 0 # molecule nr 294
|
|---|
| 369 | Ion_Type1_198 14.352055911 20.943325879 11.309813099 0 # molecule nr 295
|
|---|
| 370 | Ion_Type3_96 17.112055911 20.178325879 10.843813099 0 # molecule nr 296
|
|---|
| 371 | Ion_Type1_199 16.862055911 21.099325879 10.933813099 0 # molecule nr 297
|
|---|
| 372 | Ion_Type1_200 16.336055911 19.684325879 11.112813099 0 # molecule nr 298
|
|---|
| 373 | Ion_Type3_97 20.212055911 20.178325879 10.843813099 0 # molecule nr 299
|
|---|
| 374 | Ion_Type1_201 20.061055911 20.172325879 9.897813099 0 # molecule nr 300
|
|---|
| 375 | Ion_Type1_202 21.133055911 20.424325879 10.944813099 0 # molecule nr 301
|
|---|
| 376 | Ion_Type3_98 4.712055911 4.678325879 13.943813099 0 # molecule nr 302
|
|---|
| 377 | Ion_Type1_203 4.935055911 4.130325879 13.188813099 0 # molecule nr 303
|
|---|
| 378 | Ion_Type1_204 4.383055911 5.495325879 13.566813099 0 # molecule nr 304
|
|---|
| 379 | Ion_Type3_99 7.812055911 4.678325879 13.943813099 0 # molecule nr 305
|
|---|
| 380 | Ion_Type1_205 6.907055911 4.362325879 13.920813099 0 # molecule nr 306
|
|---|
| 381 | Ion_Type1_206 8.344055911 3.920325879 13.696813099 0 # molecule nr 307
|
|---|
| 382 | Ion_Type3_100 10.912055911 4.678325879 13.943813099 0 # molecule nr 308
|
|---|
| 383 | Ion_Type1_207 10.397055911 5.173325879 13.304813099 0 # molecule nr 309
|
|---|
| 384 | Ion_Type1_208 10.264055911 4.253325879 14.507813099 0 # molecule nr 310
|
|---|
| 385 | Ion_Type3_101 14.012055911 4.678325879 13.943813099 0 # molecule nr 311
|
|---|
| 386 | Ion_Type1_209 13.570055911 5.410325879 13.510813099 0 # molecule nr 312
|
|---|
| 387 | Ion_Type1_210 14.888055911 4.654325879 13.556813099 0 # molecule nr 313
|
|---|
| 388 | Ion_Type3_102 17.112055911 4.678325879 13.943813099 0 # molecule nr 314
|
|---|
| 389 | Ion_Type1_211 17.446055911 4.032325879 13.319813099 0 # molecule nr 315
|
|---|
| 390 | Ion_Type1_212 16.300055911 5.002325879 13.551813099 0 # molecule nr 316
|
|---|
| 391 | Ion_Type3_103 20.212055911 4.678325879 13.943813099 0 # molecule nr 317
|
|---|
| 392 | Ion_Type1_213 20.244055911 5.534325879 14.374813099 0 # molecule nr 318
|
|---|
| 393 | Ion_Type1_214 19.306055911 4.383325879 14.046813099 0 # molecule nr 319
|
|---|
| 394 | Ion_Type3_104 4.712055911 7.778325879 13.943813099 0 # molecule nr 320
|
|---|
| 395 | Ion_Type1_215 3.774055911 7.739325879 13.750813099 0 # molecule nr 321
|
|---|
| 396 | Ion_Type1_216 4.767055911 7.787325879 14.900813099 0 # molecule nr 322
|
|---|
| 397 | Ion_Type3_105 7.812055911 7.778325879 13.943813099 0 # molecule nr 323
|
|---|
| 398 | Ion_Type1_217 7.213055911 8.400325879 13.527813099 0 # molecule nr 324
|
|---|
| 399 | Ion_Type1_218 7.609055911 7.828325879 14.878813099 0 # molecule nr 325
|
|---|
| 400 | Ion_Type3_106 10.912055911 7.778325879 13.943813099 0 # molecule nr 326
|
|---|
| 401 | Ion_Type1_219 11.038055911 8.167325879 13.076813099 0 # molecule nr 327
|
|---|
| 402 | Ion_Type1_220 10.670055911 6.866325879 13.772813099 0 # molecule nr 328
|
|---|
| 403 | Ion_Type3_107 14.012055911 7.778325879 13.943813099 0 # molecule nr 329
|
|---|
| 404 | Ion_Type1_221 14.408055911 7.061325879 13.446813099 0 # molecule nr 330
|
|---|
| 405 | Ion_Type1_222 13.742055911 8.417325879 13.282813099 0 # molecule nr 331
|
|---|
| 406 | Ion_Type3_108 17.112055911 7.778325879 13.943813099 0 # molecule nr 332
|
|---|
| 407 | Ion_Type1_223 17.509055911 7.709325879 14.812813099 0 # molecule nr 333
|
|---|
| 408 | Ion_Type1_224 17.442055911 7.019325879 13.460813099 0 # molecule nr 334
|
|---|
| 409 | Ion_Type3_109 20.212055911 7.778325879 13.943813099 0 # molecule nr 335
|
|---|
| 410 | Ion_Type1_225 19.646055911 7.020325879 13.790813099 0 # molecule nr 336
|
|---|
| 411 | Ion_Type1_226 19.841055911 8.212325879 14.713813099 0 # molecule nr 337
|
|---|
| 412 | Ion_Type3_110 4.712055911 10.878325879 13.943813099 0 # molecule nr 338
|
|---|
| 413 | Ion_Type1_227 4.120055911 10.944325879 13.192813099 0 # molecule nr 339
|
|---|
| 414 | Ion_Type1_228 5.038055911 9.977325879 13.921813099 0 # molecule nr 340
|
|---|
| 415 | Ion_Type3_111 7.812055911 10.878325879 13.943813099 0 # molecule nr 341
|
|---|
| 416 | Ion_Type1_229 7.878055911 10.404325879 14.773813099 0 # molecule nr 342
|
|---|
| 417 | Ion_Type1_230 8.696055911 11.208325879 13.777813099 0 # molecule nr 343
|
|---|
| 418 | Ion_Type3_112 10.912055911 10.878325879 13.943813099 0 # molecule nr 344
|
|---|
| 419 | Ion_Type1_231 10.159055911 10.824325879 13.352813099 0 # molecule nr 345
|
|---|
| 420 | Ion_Type1_232 11.674055911 10.949325879 13.366813099 0 # molecule nr 346
|
|---|
| 421 | Ion_Type3_113 14.012055911 10.878325879 13.943813099 0 # molecule nr 347
|
|---|
| 422 | Ion_Type1_233 14.631055911 11.542325879 14.250813099 0 # molecule nr 348
|
|---|
| 423 | Ion_Type1_234 14.091055911 10.158325879 14.571813099 0 # molecule nr 349
|
|---|
| 424 | Ion_Type3_114 17.112055911 10.878325879 13.943813099 0 # molecule nr 350
|
|---|
| 425 | Ion_Type1_235 16.365055911 11.149325879 13.407813099 0 # molecule nr 351
|
|---|
| 426 | Ion_Type1_236 17.799055911 10.652325879 13.313813099 0 # molecule nr 352
|
|---|
| 427 | Ion_Type3_115 20.212055911 10.878325879 13.943813099 0 # molecule nr 353
|
|---|
| 428 | Ion_Type1_237 20.100055911 10.855325879 12.991813099 0 # molecule nr 354
|
|---|
| 429 | Ion_Type1_238 19.712055911 10.128325879 14.269813099 0 # molecule nr 355
|
|---|
| 430 | Ion_Type3_116 4.712055911 13.978325879 13.943813099 0 # molecule nr 356
|
|---|
| 431 | Ion_Type1_239 4.938055911 13.274325879 13.333813099 0 # molecule nr 357
|
|---|
| 432 | Ion_Type1_240 4.388055911 14.690325879 13.389813099 0 # molecule nr 358
|
|---|
| 433 | Ion_Type3_117 7.812055911 13.978325879 13.943813099 0 # molecule nr 359
|
|---|
| 434 | Ion_Type1_241 7.457055911 13.320325879 14.543813099 0 # molecule nr 360
|
|---|
| 435 | Ion_Type1_242 8.272055911 14.602325879 14.506813099 0 # molecule nr 361
|
|---|
| 436 | Ion_Type3_118 10.912055911 13.978325879 13.943813099 0 # molecule nr 362
|
|---|
| 437 | Ion_Type1_243 11.399055911 14.794325879 14.064813099 0 # molecule nr 363
|
|---|
| 438 | Ion_Type1_244 11.316055911 13.560325879 13.181813099 0 # molecule nr 364
|
|---|
| 439 | Ion_Type3_119 14.012055911 13.978325879 13.943813099 0 # molecule nr 365
|
|---|
| 440 | Ion_Type1_245 14.261055911 14.903325879 13.986813099 0 # molecule nr 366
|
|---|
| 441 | Ion_Type1_246 14.540055911 13.549325879 14.618813099 0 # molecule nr 367
|
|---|
| 442 | Ion_Type3_120 17.112055911 13.978325879 13.943813099 0 # molecule nr 368
|
|---|
| 443 | Ion_Type1_247 17.205055911 14.906325879 13.722813099 0 # molecule nr 369
|
|---|
| 444 | Ion_Type1_248 17.515055911 13.888325879 14.808813099 0 # molecule nr 370
|
|---|
| 445 | Ion_Type3_121 20.212055911 13.978325879 13.943813099 0 # molecule nr 371
|
|---|
| 446 | Ion_Type1_249 20.242055911 13.786325879 13.004813099 0 # molecule nr 372
|
|---|
| 447 | Ion_Type1_250 20.853055911 13.384325879 14.337813099 0 # molecule nr 373
|
|---|
| 448 | Ion_Type3_122 4.712055911 17.078325879 13.943813099 0 # molecule nr 374
|
|---|
| 449 | Ion_Type1_251 4.694055911 18.021325879 14.113813099 0 # molecule nr 375
|
|---|
| 450 | Ion_Type1_252 4.869055911 17.000325879 13.001813099 0 # molecule nr 376
|
|---|
| 451 | Ion_Type3_123 7.812055911 17.078325879 13.943813099 0 # molecule nr 377
|
|---|
| 452 | Ion_Type1_253 8.488055911 17.210325879 13.276813099 0 # molecule nr 378
|
|---|
| 453 | Ion_Type1_254 7.709055911 17.934325879 14.363813099 0 # molecule nr 379
|
|---|
| 454 | Ion_Type3_124 10.912055911 17.078325879 13.943813099 0 # molecule nr 380
|
|---|
| 455 | Ion_Type1_255 11.763055911 17.187325879 13.516813099 0 # molecule nr 381
|
|---|
| 456 | Ion_Type1_256 11.010055911 16.300325879 14.494813099 0 # molecule nr 382
|
|---|
| 457 | Ion_Type3_125 14.012055911 17.078325879 13.943813099 0 # molecule nr 383
|
|---|
| 458 | Ion_Type1_257 13.773055911 17.965325879 13.670813099 0 # molecule nr 384
|
|---|
| 459 | Ion_Type1_258 14.003055911 16.560325879 13.136813099 0 # molecule nr 385
|
|---|
| 460 | Ion_Type3_126 17.112055911 17.078325879 13.943813099 0 # molecule nr 386
|
|---|
| 461 | Ion_Type1_259 16.358055911 16.914325879 14.512813099 0 # molecule nr 387
|
|---|
| 462 | Ion_Type1_260 16.818055911 16.829325879 13.065813099 0 # molecule nr 388
|
|---|
| 463 | Ion_Type3_127 20.212055911 17.078325879 13.943813099 0 # molecule nr 389
|
|---|
| 464 | Ion_Type1_261 19.322055911 16.928325879 14.265813099 0 # molecule nr 390
|
|---|
| 465 | Ion_Type1_262 20.181055911 17.939325879 13.523813099 0 # molecule nr 391
|
|---|
| 466 | Ion_Type3_128 4.712055911 20.178325879 13.943813099 0 # molecule nr 392
|
|---|
| 467 | Ion_Type1_263 3.865055911 20.351325879 13.528813099 0 # molecule nr 393
|
|---|
| 468 | Ion_Type1_264 4.860055911 20.927325879 14.522813099 0 # molecule nr 394
|
|---|
| 469 | Ion_Type3_129 7.812055911 20.178325879 13.943813099 0 # molecule nr 395
|
|---|
| 470 | Ion_Type1_265 8.073055911 19.390325879 14.421813099 0 # molecule nr 396
|
|---|
| 471 | Ion_Type1_266 8.031055911 20.905325879 14.528813099 0 # molecule nr 397
|
|---|
| 472 | Ion_Type3_130 10.912055911 20.178325879 13.943813099 0 # molecule nr 398
|
|---|
| 473 | Ion_Type1_267 10.153055911 19.688325879 13.623813099 0 # molecule nr 399
|
|---|
| 474 | Ion_Type1_268 11.599055911 20.019325879 13.294813099 0 # molecule nr 400
|
|---|
| 475 | Ion_Type3_131 14.012055911 20.178325879 13.943813099 0 # molecule nr 401
|
|---|
| 476 | Ion_Type1_269 14.304055911 19.764325879 13.129813099 0 # molecule nr 402
|
|---|
| 477 | Ion_Type1_270 13.344055911 20.810325879 13.673813099 0 # molecule nr 403
|
|---|
| 478 | Ion_Type3_132 17.112055911 20.178325879 13.943813099 0 # molecule nr 404
|
|---|
| 479 | Ion_Type1_271 18.070055911 20.209325879 13.925813099 0 # molecule nr 405
|
|---|
| 480 | Ion_Type1_272 16.842055911 21.053325879 14.226813099 0 # molecule nr 406
|
|---|
| 481 | Ion_Type3_133 20.212055911 20.178325879 13.943813099 0 # molecule nr 407
|
|---|
| 482 | Ion_Type1_273 19.585055911 19.801325879 13.324813099 0 # molecule nr 408
|
|---|
| 483 | Ion_Type1_274 20.994055911 20.363325879 13.420813099 0 # molecule nr 409
|
|---|
| 484 | Ion_Type3_134 4.712055911 4.678325879 17.043813099 0 # molecule nr 410
|
|---|
| 485 | Ion_Type1_275 5.231055911 4.800325879 17.839813099 0 # molecule nr 411
|
|---|
| 486 | Ion_Type1_276 3.808055911 4.590325879 17.349813099 0 # molecule nr 412
|
|---|
| 487 | Ion_Type3_135 7.812055911 4.678325879 17.043813099 0 # molecule nr 413
|
|---|
| 488 | Ion_Type1_277 7.754055911 4.254325879 16.186813099 0 # molecule nr 414
|
|---|
| 489 | Ion_Type1_278 7.577055911 5.593325879 16.882813099 0 # molecule nr 415
|
|---|
| 490 | Ion_Type3_136 10.912055911 4.678325879 17.043813099 0 # molecule nr 416
|
|---|
| 491 | Ion_Type1_279 11.288055911 3.985325879 17.588813099 0 # molecule nr 417
|
|---|
| 492 | Ion_Type1_280 10.511055911 5.289325879 17.663813099 0 # molecule nr 418
|
|---|
| 493 | Ion_Type3_137 14.012055911 4.678325879 17.043813099 0 # molecule nr 419
|
|---|
| 494 | Ion_Type1_281 14.323055911 5.443325879 16.557813099 0 # molecule nr 420
|
|---|
| 495 | Ion_Type1_282 14.550055911 4.654325879 17.836813099 0 # molecule nr 421
|
|---|
| 496 | Ion_Type3_138 17.112055911 4.678325879 17.043813099 0 # molecule nr 422
|
|---|
| 497 | Ion_Type1_283 16.669055911 4.557325879 17.884813099 0 # molecule nr 423
|
|---|
| 498 | Ion_Type1_284 18.044055911 4.568325879 17.237813099 0 # molecule nr 424
|
|---|
| 499 | Ion_Type3_139 20.212055911 4.678325879 17.043813099 0 # molecule nr 425
|
|---|
| 500 | Ion_Type1_285 19.425055911 4.164325879 16.858813099 0 # molecule nr 426
|
|---|
| 501 | Ion_Type1_286 19.904055911 5.423325879 17.562813099 0 # molecule nr 427
|
|---|
| 502 | Ion_Type3_140 4.712055911 7.778325879 17.043813099 0 # molecule nr 428
|
|---|
| 503 | Ion_Type1_287 4.346055911 7.018325879 16.587813099 0 # molecule nr 429
|
|---|
| 504 | Ion_Type1_288 4.913055911 8.408325879 16.350813099 0 # molecule nr 430
|
|---|
| 505 | Ion_Type3_141 7.812055911 7.778325879 17.043813099 0 # molecule nr 431
|
|---|
| 506 | Ion_Type1_289 7.033055911 8.332325879 16.978813099 0 # molecule nr 432
|
|---|
| 507 | Ion_Type1_290 8.407055911 8.108325879 16.368813099 0 # molecule nr 433
|
|---|
| 508 | Ion_Type3_142 10.912055911 7.778325879 17.043813099 0 # molecule nr 434
|
|---|
| 509 | Ion_Type1_291 11.247055911 8.215325879 17.828813099 0 # molecule nr 435
|
|---|
| 510 | Ion_Type1_292 11.693055911 7.513325879 16.555813099 0 # molecule nr 436
|
|---|
| 511 | Ion_Type3_143 14.012055911 7.778325879 17.043813099 0 # molecule nr 437
|
|---|
| 512 | Ion_Type1_293 14.510055911 8.538325879 16.739813099 0 # molecule nr 438
|
|---|
| 513 | Ion_Type1_294 13.961055911 7.881325879 17.995813099 0 # molecule nr 439
|
|---|
| 514 | Ion_Type3_144 17.112055911 7.778325879 17.043813099 0 # molecule nr 440
|
|---|
| 515 | Ion_Type1_295 18.008055911 8.116325879 17.081813099 0 # molecule nr 441
|
|---|
| 516 | Ion_Type1_296 16.769055911 7.887325879 17.932813099 0 # molecule nr 442
|
|---|
| 517 | Ion_Type3_145 20.212055911 7.778325879 17.043813099 0 # molecule nr 443
|
|---|
| 518 | Ion_Type1_297 20.173055911 7.358325879 16.182813099 0 # molecule nr 444
|
|---|
| 519 | Ion_Type1_298 20.429055911 8.694325879 16.861813099 0 # molecule nr 445
|
|---|
| 520 | Ion_Type3_146 4.712055911 10.878325879 17.043813099 0 # molecule nr 446
|
|---|
| 521 | Ion_Type1_299 4.015055911 10.812325879 16.389813099 0 # molecule nr 447
|
|---|
| 522 | Ion_Type1_300 4.468055911 11.627325879 17.589813099 0 # molecule nr 448
|
|---|
| 523 | Ion_Type3_147 7.812055911 10.878325879 17.043813099 0 # molecule nr 449
|
|---|
| 524 | Ion_Type1_301 7.429055911 10.108325879 17.465813099 0 # molecule nr 450
|
|---|
| 525 | Ion_Type1_302 7.153055911 11.166325879 16.410813099 0 # molecule nr 451
|
|---|
| 526 | Ion_Type3_148 10.912055911 10.878325879 17.043813099 0 # molecule nr 452
|
|---|
| 527 | Ion_Type1_303 10.867055911 10.602325879 16.126813099 0 # molecule nr 453
|
|---|
| 528 | Ion_Type1_304 10.263055911 11.579325879 17.122813099 0 # molecule nr 454
|
|---|
| 529 | Ion_Type3_149 14.012055911 10.878325879 17.043813099 0 # molecule nr 455
|
|---|
| 530 | Ion_Type1_305 14.937055911 10.906325879 17.291813099 0 # molecule nr 456
|
|---|
| 531 | Ion_Type1_306 13.560055911 10.536325879 17.816813099 0 # molecule nr 457
|
|---|
| 532 | Ion_Type3_150 17.112055911 10.878325879 17.043813099 0 # molecule nr 458
|
|---|
| 533 | Ion_Type1_307 17.687055911 10.236325879 16.623813099 0 # molecule nr 459
|
|---|
| 534 | Ion_Type1_308 17.250055911 11.690325879 16.554813099 0 # molecule nr 460
|
|---|
| 535 | Ion_Type3_151 20.212055911 10.878325879 17.043813099 0 # molecule nr 461
|
|---|
| 536 | Ion_Type1_309 20.830055911 10.357325879 17.557813099 0 # molecule nr 462
|
|---|
| 537 | Ion_Type1_310 19.569055911 10.247325879 16.716813099 0 # molecule nr 463
|
|---|
| 538 | Ion_Type3_152 4.712055911 13.978325879 17.043813099 0 # molecule nr 464
|
|---|
| 539 | Ion_Type1_311 3.945055911 13.563325879 17.440813099 0 # molecule nr 465
|
|---|
| 540 | Ion_Type1_312 5.309055911 14.144325879 17.774813099 0 # molecule nr 466
|
|---|
| 541 | Ion_Type3_153 7.812055911 13.978325879 17.043813099 0 # molecule nr 467
|
|---|
| 542 | Ion_Type1_313 8.341055911 13.376325879 16.518813099 0 # molecule nr 468
|
|---|
| 543 | Ion_Type1_314 7.245055911 14.423325879 16.412813099 0 # molecule nr 469
|
|---|
| 544 | Ion_Type3_154 10.912055911 13.978325879 17.043813099 0 # molecule nr 470
|
|---|
| 545 | Ion_Type1_315 10.623055911 13.765325879 16.154813099 0 # molecule nr 471
|
|---|
| 546 | Ion_Type1_316 10.845055911 13.154325879 17.528813099 0 # molecule nr 472
|
|---|
| 547 | Ion_Type3_155 14.012055911 13.978325879 17.043813099 0 # molecule nr 473
|
|---|
| 548 | Ion_Type1_317 13.846055911 14.578325879 16.315813099 0 # molecule nr 474
|
|---|
| 549 | Ion_Type1_318 14.443055911 13.220325879 16.644813099 0 # molecule nr 475
|
|---|
| 550 | Ion_Type3_156 17.112055911 13.978325879 17.043813099 0 # molecule nr 476
|
|---|
| 551 | Ion_Type1_319 16.806055911 14.389325879 16.233813099 0 # molecule nr 477
|
|---|
| 552 | Ion_Type1_320 17.963055911 13.598325879 16.821813099 0 # molecule nr 478
|
|---|
| 553 | Ion_Type3_157 20.212055911 13.978325879 17.043813099 0 # molecule nr 479
|
|---|
| 554 | Ion_Type1_321 20.831055911 14.049325879 17.771813099 0 # molecule nr 480
|
|---|
| 555 | Ion_Type1_322 19.433055911 14.454325879 17.334813099 0 # molecule nr 481
|
|---|
| 556 | Ion_Type3_158 4.712055911 17.078325879 17.043813099 0 # molecule nr 482
|
|---|
| 557 | Ion_Type1_323 4.123055911 17.557325879 16.459813099 0 # molecule nr 483
|
|---|
| 558 | Ion_Type1_324 5.294055911 16.589325879 16.459813099 0 # molecule nr 484
|
|---|
| 559 | Ion_Type3_159 7.812055911 17.078325879 17.043813099 0 # molecule nr 485
|
|---|
| 560 | Ion_Type1_325 8.042055911 17.462325879 17.891813099 0 # molecule nr 486
|
|---|
| 561 | Ion_Type1_326 7.392055911 16.243325879 17.256813099 0 # molecule nr 487
|
|---|
| 562 | Ion_Type3_160 10.912055911 17.078325879 17.043813099 0 # molecule nr 488
|
|---|
| 563 | Ion_Type1_327 11.610055911 16.695325879 16.510813099 0 # molecule nr 489
|
|---|
| 564 | Ion_Type1_328 10.146055911 17.101325879 16.467813099 0 # molecule nr 490
|
|---|
| 565 | Ion_Type3_161 14.012055911 17.078325879 17.043813099 0 # molecule nr 491
|
|---|
| 566 | Ion_Type1_329 13.645055911 16.325325879 16.577813099 0 # molecule nr 492
|
|---|
| 567 | Ion_Type1_330 14.164055911 17.737325879 16.364813099 0 # molecule nr 493
|
|---|
| 568 | Ion_Type3_162 17.112055911 17.078325879 17.043813099 0 # molecule nr 494
|
|---|
| 569 | Ion_Type1_331 17.969055911 16.649325879 17.031813099 0 # molecule nr 495
|
|---|
| 570 | Ion_Type1_332 16.615055911 16.618325879 17.721813099 0 # molecule nr 496
|
|---|
| 571 | Ion_Type3_163 20.212055911 17.078325879 17.043813099 0 # molecule nr 497
|
|---|
| 572 | Ion_Type1_333 21.057055911 16.913325879 16.623813099 0 # molecule nr 498
|
|---|
| 573 | Ion_Type1_334 20.037055911 18.008325879 16.889813099 0 # molecule nr 499
|
|---|
| 574 | Ion_Type3_164 4.712055911 20.178325879 17.043813099 0 # molecule nr 500
|
|---|
| 575 | Ion_Type1_335 3.956055911 19.991325879 16.484813099 0 # molecule nr 501
|
|---|
| 576 | Ion_Type1_336 5.173055911 20.895325879 16.604813099 0 # molecule nr 502
|
|---|
| 577 | Ion_Type3_165 7.812055911 20.178325879 17.043813099 0 # molecule nr 503
|
|---|
| 578 | Ion_Type1_337 8.297055911 20.449325879 16.262813099 0 # molecule nr 504
|
|---|
| 579 | Ion_Type1_338 8.186055911 19.329325879 17.283813099 0 # molecule nr 505
|
|---|
| 580 | Ion_Type3_166 10.912055911 20.178325879 17.043813099 0 # molecule nr 506
|
|---|
| 581 | Ion_Type1_339 10.685055911 19.628325879 17.794813099 0 # molecule nr 507
|
|---|
| 582 | Ion_Type1_340 10.898055911 21.075325879 17.381813099 0 # molecule nr 508
|
|---|
| 583 | Ion_Type3_167 14.012055911 20.178325879 17.043813099 0 # molecule nr 509
|
|---|
| 584 | Ion_Type1_341 13.360055911 20.081325879 16.347813099 0 # molecule nr 510
|
|---|
| 585 | Ion_Type1_342 14.679055911 20.760325879 16.676813099 0 # molecule nr 511
|
|---|
| 586 | Ion_Type3_168 17.112055911 20.178325879 17.043813099 0 # molecule nr 512
|
|---|
| 587 | Ion_Type1_343 18.003055911 20.004325879 16.735813099 0 # molecule nr 513
|
|---|
| 588 | Ion_Type1_344 16.948055911 19.512325879 17.713813099 0 # molecule nr 514
|
|---|
| 589 | Ion_Type3_169 20.212055911 20.178325879 17.043813099 0 # molecule nr 515
|
|---|
| 590 | Ion_Type1_345 20.390055911 21.066325879 17.356813099 0 # molecule nr 516
|
|---|
| 591 | Ion_Type1_346 20.700055911 20.103325879 16.221813099 0 # molecule nr 517
|
|---|
| 592 | Ion_Type3_170 4.712055911 4.678325879 20.143813099 0 # molecule nr 518
|
|---|
| 593 | Ion_Type1_347 4.638055911 5.601325879 19.895813099 0 # molecule nr 519
|
|---|
| 594 | Ion_Type1_348 4.904055911 4.690325879 21.082813099 0 # molecule nr 520
|
|---|
| 595 | Ion_Type3_171 7.812055911 4.678325879 20.143813099 0 # molecule nr 521
|
|---|
| 596 | Ion_Type1_349 8.424055911 4.412325879 20.831813099 0 # molecule nr 522
|
|---|
| 597 | Ion_Type1_350 7.201055911 3.944325879 20.059813099 0 # molecule nr 523
|
|---|
| 598 | Ion_Type3_172 10.912055911 4.678325879 20.143813099 0 # molecule nr 524
|
|---|
| 599 | Ion_Type1_351 10.990055911 3.723325879 20.153813099 0 # molecule nr 525
|
|---|
| 600 | Ion_Type1_352 10.001055911 4.849325879 19.898813099 0 # molecule nr 526
|
|---|
| 601 | Ion_Type3_173 14.012055911 4.678325879 20.143813099 0 # molecule nr 527
|
|---|
| 602 | Ion_Type1_353 14.486055911 4.904325879 19.341813099 0 # molecule nr 528
|
|---|
| 603 | Ion_Type1_354 13.653055911 5.508325879 20.459813099 0 # molecule nr 529
|
|---|
| 604 | Ion_Type3_174 17.112055911 4.678325879 20.143813099 0 # molecule nr 530
|
|---|
| 605 | Ion_Type1_355 16.263055911 4.962325879 20.484813099 0 # molecule nr 531
|
|---|
| 606 | Ion_Type1_356 17.724055911 4.801325879 20.870813099 0 # molecule nr 532
|
|---|
| 607 | Ion_Type3_175 20.212055911 4.678325879 20.143813099 0 # molecule nr 533
|
|---|
| 608 | Ion_Type1_357 19.256055911 4.668325879 20.077813099 0 # molecule nr 534
|
|---|
| 609 | Ion_Type1_358 20.409055911 4.186325879 20.942813099 0 # molecule nr 535
|
|---|
| 610 | Ion_Type3_176 4.712055911 7.778325879 20.143813099 0 # molecule nr 536
|
|---|
| 611 | Ion_Type1_359 4.395055911 8.351325879 20.843813099 0 # molecule nr 537
|
|---|
| 612 | Ion_Type1_360 5.296055911 8.328325879 19.619813099 0 # molecule nr 538
|
|---|
| 613 | Ion_Type3_177 7.812055911 7.778325879 20.143813099 0 # molecule nr 539
|
|---|
| 614 | Ion_Type1_361 8.311055911 8.111325879 19.395813099 0 # molecule nr 540
|
|---|
| 615 | Ion_Type1_362 6.893055911 7.865325879 19.885813099 0 # molecule nr 541
|
|---|
| 616 | Ion_Type3_178 10.912055911 7.778325879 20.143813099 0 # molecule nr 542
|
|---|
| 617 | Ion_Type1_363 10.178055911 7.464325879 19.612813099 0 # molecule nr 543
|
|---|
| 618 | Ion_Type1_364 11.155055911 8.620325879 19.755813099 0 # molecule nr 544
|
|---|
| 619 | Ion_Type3_179 14.012055911 7.778325879 20.143813099 0 # molecule nr 545
|
|---|
| 620 | Ion_Type1_365 14.502055911 7.116325879 20.634813099 0 # molecule nr 546
|
|---|
| 621 | Ion_Type1_366 13.950055911 7.429325879 19.252813099 0 # molecule nr 547
|
|---|
| 622 | Ion_Type3_180 17.112055911 7.778325879 20.143813099 0 # molecule nr 548
|
|---|
| 623 | Ion_Type1_367 17.157055911 7.126325879 19.442813099 0 # molecule nr 549
|
|---|
| 624 | Ion_Type1_368 16.185055911 7.817325879 20.384813099 0 # molecule nr 550
|
|---|
| 625 | Ion_Type3_181 20.212055911 7.778325879 20.143813099 0 # molecule nr 551
|
|---|
| 626 | Ion_Type1_369 19.420055911 8.083325879 20.588813099 0 # molecule nr 552
|
|---|
| 627 | Ion_Type1_370 20.126055911 6.824325879 20.112813099 0 # molecule nr 553
|
|---|
| 628 | Ion_Type3_182 4.712055911 10.878325879 20.143813099 0 # molecule nr 554
|
|---|
| 629 | Ion_Type1_371 4.380055911 10.928325879 19.245813099 0 # molecule nr 555
|
|---|
| 630 | Ion_Type1_372 5.665055911 10.825325879 20.051813099 0 # molecule nr 556
|
|---|
| 631 | Ion_Type3_183 7.812055911 10.878325879 20.143813099 0 # molecule nr 557
|
|---|
| 632 | Ion_Type1_373 7.823055911 10.655325879 19.211813099 0 # molecule nr 558
|
|---|
| 633 | Ion_Type1_374 8.562055911 11.462325879 20.266813099 0 # molecule nr 559
|
|---|
| 634 | Ion_Type3_184 10.912055911 10.878325879 20.143813099 0 # molecule nr 560
|
|---|
| 635 | Ion_Type1_375 10.788055911 11.371325879 20.955813099 0 # molecule nr 561
|
|---|
| 636 | Ion_Type1_376 10.340055911 10.114325879 20.229813099 0 # molecule nr 562
|
|---|
| 637 | Ion_Type3_185 14.012055911 10.878325879 20.143813099 0 # molecule nr 563
|
|---|
| 638 | Ion_Type1_377 13.728055911 10.738325879 19.238813099 0 # molecule nr 564
|
|---|
| 639 | Ion_Type1_378 13.750055911 10.083325879 20.610813099 0 # molecule nr 565
|
|---|
| 640 | Ion_Type3_186 17.112055911 10.878325879 20.143813099 0 # molecule nr 566
|
|---|
| 641 | Ion_Type1_379 17.696055911 11.249325879 20.806813099 0 # molecule nr 567
|
|---|
| 642 | Ion_Type1_380 16.232055911 11.149325879 20.410813099 0 # molecule nr 568
|
|---|
| 643 | Ion_Type3_187 20.212055911 10.878325879 20.143813099 0 # molecule nr 569
|
|---|
| 644 | Ion_Type1_381 21.101055911 11.040325879 19.823813099 0 # molecule nr 570
|
|---|
| 645 | Ion_Type1_382 19.755055911 10.471325879 19.406813099 0 # molecule nr 571
|
|---|
| 646 | Ion_Type3_188 4.712055911 13.978325879 20.143813099 0 # molecule nr 572
|
|---|
| 647 | Ion_Type1_383 5.045055911 13.226325879 19.651813099 0 # molecule nr 573
|
|---|
| 648 | Ion_Type1_384 4.082055911 13.608325879 20.763813099 0 # molecule nr 574
|
|---|
| 649 | Ion_Type3_189 7.812055911 13.978325879 20.143813099 0 # molecule nr 575
|
|---|
| 650 | Ion_Type1_385 7.256055911 13.205325879 20.033813099 0 # molecule nr 576
|
|---|
| 651 | Ion_Type1_386 8.220055911 14.112325879 19.286813099 0 # molecule nr 577
|
|---|
| 652 | Ion_Type3_190 10.912055911 13.978325879 20.143813099 0 # molecule nr 578
|
|---|
| 653 | Ion_Type1_387 11.220055911 13.122325879 19.840813099 0 # molecule nr 579
|
|---|
| 654 | Ion_Type1_388 11.586055911 14.281325879 20.754813099 0 # molecule nr 580
|
|---|
| 655 | Ion_Type3_191 14.012055911 13.978325879 20.143813099 0 # molecule nr 581
|
|---|
| 656 | Ion_Type1_389 13.289055911 14.359325879 20.644813099 0 # molecule nr 582
|
|---|
| 657 | Ion_Type1_390 14.687055911 13.781325879 20.795813099 0 # molecule nr 583
|
|---|
| 658 | Ion_Type3_192 17.112055911 13.978325879 20.143813099 0 # molecule nr 584
|
|---|
| 659 | Ion_Type1_391 17.184055911 13.237325879 20.746813099 0 # molecule nr 585
|
|---|
| 660 | Ion_Type1_392 16.339055911 14.462325879 20.438813099 0 # molecule nr 586
|
|---|
| 661 | Ion_Type3_193 20.212055911 13.978325879 20.143813099 0 # molecule nr 587
|
|---|
| 662 | Ion_Type1_393 20.750055911 14.764325879 20.252813099 0 # molecule nr 588
|
|---|
| 663 | Ion_Type1_394 20.022055911 13.683325879 21.035813099 0 # molecule nr 589
|
|---|
| 664 | Ion_Type3_194 4.712055911 17.078325879 20.143813099 0 # molecule nr 590
|
|---|
| 665 | Ion_Type1_395 4.317055911 16.255325879 20.436813099 0 # molecule nr 591
|
|---|
| 666 | Ion_Type1_396 4.401055911 17.737325879 20.766813099 0 # molecule nr 592
|
|---|
| 667 | Ion_Type3_195 7.812055911 17.078325879 20.143813099 0 # molecule nr 593
|
|---|
| 668 | Ion_Type1_397 8.275055911 16.422325879 20.667813099 0 # molecule nr 594
|
|---|
| 669 | Ion_Type1_398 7.434055911 17.683325879 20.783813099 0 # molecule nr 595
|
|---|
| 670 | Ion_Type3_196 10.912055911 17.078325879 20.143813099 0 # molecule nr 596
|
|---|
| 671 | Ion_Type1_399 11.762055911 16.746325879 19.851813099 0 # molecule nr 597
|
|---|
| 672 | Ion_Type1_400 10.737055911 16.618325879 20.965813099 0 # molecule nr 598
|
|---|
| 673 | Ion_Type3_197 14.012055911 17.078325879 20.143813099 0 # molecule nr 599
|
|---|
| 674 | Ion_Type1_401 13.392055911 17.430325879 19.503813099 0 # molecule nr 600
|
|---|
| 675 | Ion_Type1_402 14.423055911 16.332325879 19.704813099 0 # molecule nr 601
|
|---|
| 676 | Ion_Type3_198 17.112055911 17.078325879 20.143813099 0 # molecule nr 602
|
|---|
| 677 | Ion_Type1_403 17.911055911 17.386325879 20.575813099 0 # molecule nr 603
|
|---|
| 678 | Ion_Type1_404 16.973055911 16.193325879 20.483813099 0 # molecule nr 604
|
|---|
| 679 | Ion_Type3_199 20.212055911 17.078325879 20.143813099 0 # molecule nr 605
|
|---|
| 680 | Ion_Type1_405 19.796055911 17.101325879 19.280813099 0 # molecule nr 606
|
|---|
| 681 | Ion_Type1_406 20.773055911 16.301325879 20.126813099 0 # molecule nr 607
|
|---|
| 682 | Ion_Type3_200 4.712055911 20.178325879 20.143813099 0 # molecule nr 608
|
|---|
| 683 | Ion_Type1_407 5.067055911 19.292325879 20.232813099 0 # molecule nr 609
|
|---|
| 684 | Ion_Type1_408 4.761055911 20.553325879 21.024813099 0 # molecule nr 610
|
|---|
| 685 | Ion_Type3_201 7.812055911 20.178325879 20.143813099 0 # molecule nr 611
|
|---|
| 686 | Ion_Type1_409 7.747055911 19.779325879 19.274813099 0 # molecule nr 612
|
|---|
| 687 | Ion_Type1_410 8.171055911 21.053325879 19.987813099 0 # molecule nr 613
|
|---|
| 688 | Ion_Type3_202 10.912055911 20.178325879 20.143813099 0 # molecule nr 614
|
|---|
| 689 | Ion_Type1_411 10.285055911 20.829325879 20.462813099 0 # molecule nr 615
|
|---|
| 690 | Ion_Type1_412 11.576055911 20.116325879 20.831813099 0 # molecule nr 616
|
|---|
| 691 | Ion_Type3_203 14.012055911 20.178325879 20.143813099 0 # molecule nr 617
|
|---|
| 692 | Ion_Type1_413 13.108055911 20.388325879 20.382813099 0 # molecule nr 618
|
|---|
| 693 | Ion_Type1_414 14.444055911 21.027325879 20.040813099 0 # molecule nr 619
|
|---|
| 694 | Ion_Type3_204 17.112055911 20.178325879 20.143813099 0 # molecule nr 620
|
|---|
| 695 | Ion_Type1_415 17.886055911 20.655325879 20.447813099 0 # molecule nr 621
|
|---|
| 696 | Ion_Type1_416 17.071055911 19.396325879 20.696813099 0 # molecule nr 622
|
|---|
| 697 | Ion_Type3_205 20.212055911 20.178325879 20.143813099 0 # molecule nr 623
|
|---|
| 698 | Ion_Type1_417 20.410055911 20.874325879 19.514813099 0 # molecule nr 624
|
|---|
| 699 | Ion_Type1_418 20.119055911 19.385325879 19.613813099 0 # molecule nr 625
|
|---|
