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 3 # 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 1 # 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 1 # 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 | 20
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49 | 0 20
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50 | 0 0 20
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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 678 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 335 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 9.782085945 3.275186040 3.535886037 0 # molecule nr 0
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75 | Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 # molecule nr 1
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76 | Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 # molecule nr 2
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77 | Ion_Type1_1 9.782085945 2.645886050 2.645886050 0 # molecule nr 3
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78 | Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 # molecule nr 4
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79 | Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 # molecule nr 5
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80 | Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 6
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81 | Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 # molecule nr 7
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82 | Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 # molecule nr 8
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83 | Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 # molecule nr 9
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84 | Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 # molecule nr 10
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85 | Ion_Type3_1 0.000000000 0.000000000 0.504284000 0 # molecule nr 11
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86 | Ion_Type1_9 0.758602000 0.000000000 1.008568000 0 # molecule nr 12
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87 | Ion_Type1_10 0.758602000 0.000000000 0.000000000 0 # molecule nr 13
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88 | Ion_Type3_2 0.000000000 0.000000000 3.361426857 0 # molecule nr 14
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89 | Ion_Type1_11 0.758602000 0.000000000 3.865710857 0 # molecule nr 15
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90 | Ion_Type1_12 0.758602000 0.000000000 2.857142857 0 # molecule nr 16
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91 | Ion_Type3_3 0.000000000 0.000000000 6.218569714 0 # molecule nr 17
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92 | Ion_Type1_13 0.758602000 0.000000000 6.722853714 0 # molecule nr 18
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93 | Ion_Type1_14 0.758602000 0.000000000 5.714285714 0 # molecule nr 19
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94 | Ion_Type3_4 0.000000000 0.000000000 9.075712571 0 # molecule nr 20
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95 | Ion_Type1_15 0.758602000 0.000000000 9.579996571 0 # molecule nr 21
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96 | Ion_Type1_16 0.758602000 0.000000000 8.571428571 0 # molecule nr 22
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97 | Ion_Type3_5 0.000000000 0.000000000 11.932855429 0 # molecule nr 23
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98 | Ion_Type1_17 0.758602000 0.000000000 12.437139429 0 # molecule nr 24
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99 | Ion_Type1_18 0.758602000 0.000000000 11.428571429 0 # molecule nr 25
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100 | Ion_Type3_6 0.000000000 0.000000000 14.789998286 0 # molecule nr 26
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101 | Ion_Type1_19 0.758602000 0.000000000 15.294282286 0 # molecule nr 27
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102 | Ion_Type1_20 0.758602000 0.000000000 14.285714286 0 # molecule nr 28
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103 | Ion_Type3_7 0.000000000 0.000000000 17.647141143 0 # molecule nr 29
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104 | Ion_Type1_21 0.758602000 0.000000000 18.151425143 0 # molecule nr 30
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105 | Ion_Type1_22 0.758602000 0.000000000 17.142857143 0 # molecule nr 31
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106 | Ion_Type3_8 0.000000000 2.857142857 0.504284000 0 # molecule nr 32
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107 | Ion_Type1_23 0.758602000 2.857142857 1.008568000 0 # molecule nr 33
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108 | Ion_Type1_24 0.758602000 2.857142857 0.000000000 0 # molecule nr 34
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109 | Ion_Type3_9 0.000000000 2.857142857 3.361426857 0 # molecule nr 35
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110 | Ion_Type1_25 0.758602000 2.857142857 3.865710857 0 # molecule nr 36
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111 | Ion_Type1_26 0.758602000 2.857142857 2.857142857 0 # molecule nr 37
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112 | Ion_Type3_10 0.000000000 2.857142857 6.218569714 0 # molecule nr 38
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113 | Ion_Type1_27 0.758602000 2.857142857 6.722853714 0 # molecule nr 39
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114 | Ion_Type1_28 0.758602000 2.857142857 5.714285714 0 # molecule nr 40
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115 | Ion_Type3_11 0.000000000 2.857142857 9.075712571 0 # molecule nr 41
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116 | Ion_Type1_29 0.758602000 2.857142857 9.579996571 0 # molecule nr 42
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117 | Ion_Type1_30 0.758602000 2.857142857 8.571428571 0 # molecule nr 43
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118 | Ion_Type3_12 0.000000000 2.857142857 11.932855429 0 # molecule nr 44
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119 | Ion_Type1_31 0.758602000 2.857142857 12.437139429 0 # molecule nr 45
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120 | Ion_Type1_32 0.758602000 2.857142857 11.428571429 0 # molecule nr 46
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121 | Ion_Type3_13 0.000000000 2.857142857 14.789998286 0 # molecule nr 47
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122 | Ion_Type1_33 0.758602000 2.857142857 15.294282286 0 # molecule nr 48
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123 | Ion_Type1_34 0.758602000 2.857142857 14.285714286 0 # molecule nr 49
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124 | Ion_Type3_14 0.000000000 2.857142857 17.647141143 0 # molecule nr 50
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125 | Ion_Type1_35 0.758602000 2.857142857 18.151425143 0 # molecule nr 51
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126 | Ion_Type1_36 0.758602000 2.857142857 17.142857143 0 # molecule nr 52
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127 | Ion_Type3_15 0.000000000 5.714285714 0.504284000 0 # molecule nr 53
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128 | Ion_Type1_37 0.758602000 5.714285714 1.008568000 0 # molecule nr 54
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129 | Ion_Type1_38 0.758602000 5.714285714 0.000000000 0 # molecule nr 55
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130 | Ion_Type3_16 0.000000000 5.714285714 3.361426857 0 # molecule nr 56
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131 | Ion_Type1_39 0.758602000 5.714285714 3.865710857 0 # molecule nr 57
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132 | Ion_Type1_40 0.758602000 5.714285714 2.857142857 0 # molecule nr 58
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133 | Ion_Type3_17 0.000000000 5.714285714 6.218569714 0 # molecule nr 59
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134 | Ion_Type1_41 0.758602000 5.714285714 6.722853714 0 # molecule nr 60
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135 | Ion_Type1_42 0.758602000 5.714285714 5.714285714 0 # molecule nr 61
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136 | Ion_Type3_18 0.000000000 5.714285714 9.075712571 0 # molecule nr 62
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137 | Ion_Type1_43 0.758602000 5.714285714 9.579996571 0 # molecule nr 63
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138 | Ion_Type1_44 0.758602000 5.714285714 8.571428571 0 # molecule nr 64
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139 | Ion_Type3_19 0.000000000 5.714285714 11.932855429 0 # molecule nr 65
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140 | Ion_Type1_45 0.758602000 5.714285714 12.437139429 0 # molecule nr 66
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141 | Ion_Type1_46 0.758602000 5.714285714 11.428571429 0 # molecule nr 67
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142 | Ion_Type3_20 0.000000000 5.714285714 14.789998286 0 # molecule nr 68
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143 | Ion_Type1_47 0.758602000 5.714285714 15.294282286 0 # molecule nr 69
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144 | Ion_Type1_48 0.758602000 5.714285714 14.285714286 0 # molecule nr 70
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145 | Ion_Type3_21 0.000000000 5.714285714 17.647141143 0 # molecule nr 71
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146 | Ion_Type1_49 0.758602000 5.714285714 18.151425143 0 # molecule nr 72
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147 | Ion_Type1_50 0.758602000 5.714285714 17.142857143 0 # molecule nr 73
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148 | Ion_Type3_22 0.000000000 8.571428571 0.504284000 0 # molecule nr 74
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149 | Ion_Type1_51 0.758602000 8.571428571 1.008568000 0 # molecule nr 75
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150 | Ion_Type1_52 0.758602000 8.571428571 0.000000000 0 # molecule nr 76
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151 | Ion_Type3_23 0.000000000 8.571428571 3.361426857 0 # molecule nr 77
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152 | Ion_Type1_53 0.758602000 8.571428571 3.865710857 0 # molecule nr 78
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153 | Ion_Type1_54 0.758602000 8.571428571 2.857142857 0 # molecule nr 79
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154 | Ion_Type3_24 0.000000000 8.571428571 6.218569714 0 # molecule nr 80
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155 | Ion_Type1_55 0.758602000 8.571428571 6.722853714 0 # molecule nr 81
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156 | Ion_Type1_56 0.758602000 8.571428571 5.714285714 0 # molecule nr 82
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157 | Ion_Type3_25 0.000000000 8.571428571 9.075712571 0 # molecule nr 83
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158 | Ion_Type1_57 0.758602000 8.571428571 9.579996571 0 # molecule nr 84
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159 | Ion_Type1_58 0.758602000 8.571428571 8.571428571 0 # molecule nr 85
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160 | Ion_Type3_26 0.000000000 8.571428571 11.932855429 0 # molecule nr 86
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161 | Ion_Type1_59 0.758602000 8.571428571 12.437139429 0 # molecule nr 87
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162 | Ion_Type1_60 0.758602000 8.571428571 11.428571429 0 # molecule nr 88
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163 | Ion_Type3_27 0.000000000 8.571428571 14.789998286 0 # molecule nr 89
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164 | Ion_Type1_61 0.758602000 8.571428571 15.294282286 0 # molecule nr 90
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165 | Ion_Type1_62 0.758602000 8.571428571 14.285714286 0 # molecule nr 91
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166 | Ion_Type3_28 0.000000000 8.571428571 17.647141143 0 # molecule nr 92
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167 | Ion_Type1_63 0.758602000 8.571428571 18.151425143 0 # molecule nr 93
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168 | Ion_Type1_64 0.758602000 8.571428571 17.142857143 0 # molecule nr 94
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169 | Ion_Type3_29 0.000000000 11.428571429 0.504284000 0 # molecule nr 95
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170 | Ion_Type1_65 0.758602000 11.428571429 1.008568000 0 # molecule nr 96
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171 | Ion_Type1_66 0.758602000 11.428571429 0.000000000 0 # molecule nr 97
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172 | Ion_Type3_30 0.000000000 11.428571429 3.361426857 0 # molecule nr 98
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173 | Ion_Type1_67 0.758602000 11.428571429 3.865710857 0 # molecule nr 99
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174 | Ion_Type1_68 0.758602000 11.428571429 2.857142857 0 # molecule nr 100
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175 | Ion_Type3_31 0.000000000 11.428571429 6.218569714 0 # molecule nr 101
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176 | Ion_Type1_69 0.758602000 11.428571429 6.722853714 0 # molecule nr 102
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177 | Ion_Type1_70 0.758602000 11.428571429 5.714285714 0 # molecule nr 103
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178 | Ion_Type3_32 0.000000000 11.428571429 9.075712571 0 # molecule nr 104
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179 | Ion_Type1_71 0.758602000 11.428571429 9.579996571 0 # molecule nr 105
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180 | Ion_Type1_72 0.758602000 11.428571429 8.571428571 0 # molecule nr 106
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181 | Ion_Type3_33 0.000000000 11.428571429 11.932855429 0 # molecule nr 107
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182 | Ion_Type1_73 0.758602000 11.428571429 12.437139429 0 # molecule nr 108
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183 | Ion_Type1_74 0.758602000 11.428571429 11.428571429 0 # molecule nr 109
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184 | Ion_Type3_34 0.000000000 11.428571429 14.789998286 0 # molecule nr 110
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185 | Ion_Type1_75 0.758602000 11.428571429 15.294282286 0 # molecule nr 111
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186 | Ion_Type1_76 0.758602000 11.428571429 14.285714286 0 # molecule nr 112
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187 | Ion_Type3_35 0.000000000 11.428571429 17.647141143 0 # molecule nr 113
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188 | Ion_Type1_77 0.758602000 11.428571429 18.151425143 0 # molecule nr 114
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189 | Ion_Type1_78 0.758602000 11.428571429 17.142857143 0 # molecule nr 115
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190 | Ion_Type3_36 0.000000000 14.285714286 0.504284000 0 # molecule nr 116
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191 | Ion_Type1_79 0.758602000 14.285714286 1.008568000 0 # molecule nr 117
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192 | Ion_Type1_80 0.758602000 14.285714286 0.000000000 0 # molecule nr 118
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193 | Ion_Type3_37 0.000000000 14.285714286 3.361426857 0 # molecule nr 119
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194 | Ion_Type1_81 0.758602000 14.285714286 3.865710857 0 # molecule nr 120
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195 | Ion_Type1_82 0.758602000 14.285714286 2.857142857 0 # molecule nr 121
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196 | Ion_Type3_38 0.000000000 14.285714286 6.218569714 0 # molecule nr 122
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197 | Ion_Type1_83 0.758602000 14.285714286 6.722853714 0 # molecule nr 123
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198 | Ion_Type1_84 0.758602000 14.285714286 5.714285714 0 # molecule nr 124
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199 | Ion_Type3_39 0.000000000 14.285714286 9.075712571 0 # molecule nr 125
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200 | Ion_Type1_85 0.758602000 14.285714286 9.579996571 0 # molecule nr 126
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201 | Ion_Type1_86 0.758602000 14.285714286 8.571428571 0 # molecule nr 127
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202 | Ion_Type3_40 0.000000000 14.285714286 11.932855429 0 # molecule nr 128
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203 | Ion_Type1_87 0.758602000 14.285714286 12.437139429 0 # molecule nr 129
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204 | Ion_Type1_88 0.758602000 14.285714286 11.428571429 0 # molecule nr 130
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205 | Ion_Type3_41 0.000000000 14.285714286 14.789998286 0 # molecule nr 131
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206 | Ion_Type1_89 0.758602000 14.285714286 15.294282286 0 # molecule nr 132
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207 | Ion_Type1_90 0.758602000 14.285714286 14.285714286 0 # molecule nr 133
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208 | Ion_Type3_42 0.000000000 14.285714286 17.647141143 0 # molecule nr 134
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209 | Ion_Type1_91 0.758602000 14.285714286 18.151425143 0 # molecule nr 135
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210 | Ion_Type1_92 0.758602000 14.285714286 17.142857143 0 # molecule nr 136
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211 | Ion_Type3_43 0.000000000 17.142857143 0.504284000 0 # molecule nr 137
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212 | Ion_Type1_93 0.758602000 17.142857143 1.008568000 0 # molecule nr 138
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213 | Ion_Type1_94 0.758602000 17.142857143 0.000000000 0 # molecule nr 139
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214 | Ion_Type3_44 0.000000000 17.142857143 3.361426857 0 # molecule nr 140
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215 | Ion_Type1_95 0.758602000 17.142857143 3.865710857 0 # molecule nr 141
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216 | Ion_Type1_96 0.758602000 17.142857143 2.857142857 0 # molecule nr 142
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217 | Ion_Type3_45 0.000000000 17.142857143 6.218569714 0 # molecule nr 143
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218 | Ion_Type1_97 0.758602000 17.142857143 6.722853714 0 # molecule nr 144
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219 | Ion_Type1_98 0.758602000 17.142857143 5.714285714 0 # molecule nr 145
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220 | Ion_Type3_46 0.000000000 17.142857143 9.075712571 0 # molecule nr 146
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221 | Ion_Type1_99 0.758602000 17.142857143 9.579996571 0 # molecule nr 147
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222 | Ion_Type1_100 0.758602000 17.142857143 8.571428571 0 # molecule nr 148
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223 | Ion_Type3_47 0.000000000 17.142857143 11.932855429 0 # molecule nr 149
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224 | Ion_Type1_101 0.758602000 17.142857143 12.437139429 0 # molecule nr 150
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225 | Ion_Type1_102 0.758602000 17.142857143 11.428571429 0 # molecule nr 151
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226 | Ion_Type3_48 0.000000000 17.142857143 14.789998286 0 # molecule nr 152
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227 | Ion_Type1_103 0.758602000 17.142857143 15.294282286 0 # molecule nr 153
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228 | Ion_Type1_104 0.758602000 17.142857143 14.285714286 0 # molecule nr 154
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229 | Ion_Type3_49 0.000000000 17.142857143 17.647141143 0 # molecule nr 155
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230 | Ion_Type1_105 0.758602000 17.142857143 18.151425143 0 # molecule nr 156
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231 | Ion_Type1_106 0.758602000 17.142857143 17.142857143 0 # molecule nr 157
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232 | Ion_Type3_50 2.857142857 0.000000000 0.504284000 0 # molecule nr 158
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233 | Ion_Type1_107 3.615744857 0.000000000 1.008568000 0 # molecule nr 159
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234 | Ion_Type1_108 3.615744857 0.000000000 0.000000000 0 # molecule nr 160
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235 | Ion_Type3_51 2.857142857 0.000000000 3.361426857 0 # molecule nr 161
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236 | Ion_Type1_109 3.615744857 0.000000000 3.865710857 0 # molecule nr 162
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237 | Ion_Type1_110 3.615744857 0.000000000 2.857142857 0 # molecule nr 163
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238 | Ion_Type3_52 2.857142857 0.000000000 6.218569714 0 # molecule nr 164
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239 | Ion_Type1_111 3.615744857 0.000000000 6.722853714 0 # molecule nr 165
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240 | Ion_Type1_112 3.615744857 0.000000000 5.714285714 0 # molecule nr 166
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241 | Ion_Type3_53 2.857142857 0.000000000 9.075712571 0 # molecule nr 167
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242 | Ion_Type1_113 3.615744857 0.000000000 9.579996571 0 # molecule nr 168
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243 | Ion_Type1_114 3.615744857 0.000000000 8.571428571 0 # molecule nr 169
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244 | Ion_Type3_54 2.857142857 0.000000000 11.932855429 0 # molecule nr 170
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245 | Ion_Type1_115 3.615744857 0.000000000 12.437139429 0 # molecule nr 171
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246 | Ion_Type1_116 3.615744857 0.000000000 11.428571429 0 # molecule nr 172
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247 | Ion_Type3_55 2.857142857 0.000000000 14.789998286 0 # molecule nr 173
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248 | Ion_Type1_117 3.615744857 0.000000000 15.294282286 0 # molecule nr 174
|
---|
249 | Ion_Type1_118 3.615744857 0.000000000 14.285714286 0 # molecule nr 175
|
---|
250 | Ion_Type3_56 2.857142857 0.000000000 17.647141143 0 # molecule nr 176
|
---|
251 | Ion_Type1_119 3.615744857 0.000000000 18.151425143 0 # molecule nr 177
|
---|
252 | Ion_Type1_120 3.615744857 0.000000000 17.142857143 0 # molecule nr 178
|
---|
253 | Ion_Type3_57 2.857142857 2.857142857 0.504284000 0 # molecule nr 179
|
---|
254 | Ion_Type1_121 3.615744857 2.857142857 1.008568000 0 # molecule nr 180
|
---|
255 | Ion_Type1_122 3.615744857 2.857142857 0.000000000 0 # molecule nr 181
|
---|
256 | Ion_Type3_58 2.857142857 2.857142857 3.361426857 0 # molecule nr 182
|
---|
257 | Ion_Type1_123 3.615744857 2.857142857 3.865710857 0 # molecule nr 183
|
---|
258 | Ion_Type1_124 3.615744857 2.857142857 2.857142857 0 # molecule nr 184
|
---|
259 | Ion_Type3_59 2.857142857 2.857142857 6.218569714 0 # molecule nr 185
|
---|
260 | Ion_Type1_125 3.615744857 2.857142857 6.722853714 0 # molecule nr 186
|
---|
261 | Ion_Type1_126 3.615744857 2.857142857 5.714285714 0 # molecule nr 187
|
---|
262 | Ion_Type3_60 2.857142857 2.857142857 9.075712571 0 # molecule nr 188
|
---|
263 | Ion_Type1_127 3.615744857 2.857142857 9.579996571 0 # molecule nr 189
|
---|
264 | Ion_Type1_128 3.615744857 2.857142857 8.571428571 0 # molecule nr 190
|
---|
265 | Ion_Type3_61 2.857142857 2.857142857 11.932855429 0 # molecule nr 191
|
---|
266 | Ion_Type1_129 3.615744857 2.857142857 12.437139429 0 # molecule nr 192
|
---|
267 | Ion_Type1_130 3.615744857 2.857142857 11.428571429 0 # molecule nr 193
|
---|
268 | Ion_Type3_62 2.857142857 2.857142857 14.789998286 0 # molecule nr 194
|
---|
269 | Ion_Type1_131 3.615744857 2.857142857 15.294282286 0 # molecule nr 195
|
---|
270 | Ion_Type1_132 3.615744857 2.857142857 14.285714286 0 # molecule nr 196
|
---|
271 | Ion_Type3_63 2.857142857 2.857142857 17.647141143 0 # molecule nr 197
|
---|
272 | Ion_Type1_133 3.615744857 2.857142857 18.151425143 0 # molecule nr 198
|
---|
273 | Ion_Type1_134 3.615744857 2.857142857 17.142857143 0 # molecule nr 199
|
---|
274 | Ion_Type3_64 2.857142857 5.714285714 0.504284000 0 # molecule nr 200
|
---|
275 | Ion_Type1_135 3.615744857 5.714285714 1.008568000 0 # molecule nr 201
|
---|
276 | Ion_Type1_136 3.615744857 5.714285714 0.000000000 0 # molecule nr 202
|
---|
277 | Ion_Type3_65 2.857142857 5.714285714 3.361426857 0 # molecule nr 203
|
---|
278 | Ion_Type1_137 3.615744857 5.714285714 3.865710857 0 # molecule nr 204
|
---|
279 | Ion_Type1_138 3.615744857 5.714285714 2.857142857 0 # molecule nr 205
|
---|
280 | Ion_Type3_66 2.857142857 5.714285714 6.218569714 0 # molecule nr 206
|
---|
281 | Ion_Type1_139 3.615744857 5.714285714 6.722853714 0 # molecule nr 207
|
---|
282 | Ion_Type1_140 3.615744857 5.714285714 5.714285714 0 # molecule nr 208
|
---|
283 | Ion_Type3_67 2.857142857 5.714285714 9.075712571 0 # molecule nr 209
|
---|
284 | Ion_Type1_141 3.615744857 5.714285714 9.579996571 0 # molecule nr 210
|
---|
285 | Ion_Type1_142 3.615744857 5.714285714 8.571428571 0 # molecule nr 211
|
---|
286 | Ion_Type3_68 2.857142857 5.714285714 11.932855429 0 # molecule nr 212
|
---|
287 | Ion_Type1_143 3.615744857 5.714285714 12.437139429 0 # molecule nr 213
|
---|
288 | Ion_Type1_144 3.615744857 5.714285714 11.428571429 0 # molecule nr 214
|
---|
289 | Ion_Type3_69 2.857142857 5.714285714 14.789998286 0 # molecule nr 215
|
---|
290 | Ion_Type1_145 3.615744857 5.714285714 15.294282286 0 # molecule nr 216
|
---|
291 | Ion_Type1_146 3.615744857 5.714285714 14.285714286 0 # molecule nr 217
|
---|
292 | Ion_Type3_70 2.857142857 5.714285714 17.647141143 0 # molecule nr 218
|
---|
293 | Ion_Type1_147 3.615744857 5.714285714 18.151425143 0 # molecule nr 219
|
---|
294 | Ion_Type1_148 3.615744857 5.714285714 17.142857143 0 # molecule nr 220
|
---|
295 | Ion_Type3_71 2.857142857 8.571428571 0.504284000 0 # molecule nr 221
|
---|
296 | Ion_Type1_149 3.615744857 8.571428571 1.008568000 0 # molecule nr 222
|
---|
297 | Ion_Type1_150 3.615744857 8.571428571 0.000000000 0 # molecule nr 223
|
---|
298 | Ion_Type3_72 2.857142857 8.571428571 3.361426857 0 # molecule nr 224
|
---|
299 | Ion_Type1_151 3.615744857 8.571428571 3.865710857 0 # molecule nr 225
|
---|
300 | Ion_Type1_152 3.615744857 8.571428571 2.857142857 0 # molecule nr 226
|
---|
301 | Ion_Type3_73 2.857142857 8.571428571 6.218569714 0 # molecule nr 227
|
---|
302 | Ion_Type1_153 3.615744857 8.571428571 6.722853714 0 # molecule nr 228
|
---|
303 | Ion_Type1_154 3.615744857 8.571428571 5.714285714 0 # molecule nr 229
|
---|
304 | Ion_Type3_74 2.857142857 8.571428571 9.075712571 0 # molecule nr 230
|
---|
305 | Ion_Type1_155 3.615744857 8.571428571 9.579996571 0 # molecule nr 231
|
---|
306 | Ion_Type1_156 3.615744857 8.571428571 8.571428571 0 # molecule nr 232
|
---|
307 | Ion_Type3_75 2.857142857 8.571428571 11.932855429 0 # molecule nr 233
|
---|
308 | Ion_Type1_157 3.615744857 8.571428571 12.437139429 0 # molecule nr 234
|
---|
309 | Ion_Type1_158 3.615744857 8.571428571 11.428571429 0 # molecule nr 235
|
---|
310 | Ion_Type3_76 2.857142857 8.571428571 14.789998286 0 # molecule nr 236
|
---|
311 | Ion_Type1_159 3.615744857 8.571428571 15.294282286 0 # molecule nr 237
|
---|
312 | Ion_Type1_160 3.615744857 8.571428571 14.285714286 0 # molecule nr 238
|
---|
313 | Ion_Type3_77 2.857142857 8.571428571 17.647141143 0 # molecule nr 239
|
---|
314 | Ion_Type1_161 3.615744857 8.571428571 18.151425143 0 # molecule nr 240
|
---|
315 | Ion_Type1_162 3.615744857 8.571428571 17.142857143 0 # molecule nr 241
|
---|
316 | Ion_Type3_78 2.857142857 11.428571429 0.504284000 0 # molecule nr 242
|
---|
317 | Ion_Type1_163 3.615744857 11.428571429 1.008568000 0 # molecule nr 243
|
---|
318 | Ion_Type1_164 3.615744857 11.428571429 0.000000000 0 # molecule nr 244
|
---|
319 | Ion_Type3_79 2.857142857 11.428571429 3.361426857 0 # molecule nr 245
|
---|
320 | Ion_Type1_165 3.615744857 11.428571429 3.865710857 0 # molecule nr 246
|
---|
321 | Ion_Type1_166 3.615744857 11.428571429 2.857142857 0 # molecule nr 247
|
---|
322 | Ion_Type3_80 2.857142857 11.428571429 6.218569714 0 # molecule nr 248
|
---|
323 | Ion_Type1_167 3.615744857 11.428571429 6.722853714 0 # molecule nr 249
|
---|
324 | Ion_Type1_168 3.615744857 11.428571429 5.714285714 0 # molecule nr 250
|
---|
325 | Ion_Type3_81 2.857142857 11.428571429 9.075712571 0 # molecule nr 251
|
---|
326 | Ion_Type1_169 3.615744857 11.428571429 9.579996571 0 # molecule nr 252
|
---|
327 | Ion_Type1_170 3.615744857 11.428571429 8.571428571 0 # molecule nr 253
|
---|
328 | Ion_Type3_82 2.857142857 11.428571429 11.932855429 0 # molecule nr 254
|
---|
329 | Ion_Type1_171 3.615744857 11.428571429 12.437139429 0 # molecule nr 255
|
---|
330 | Ion_Type1_172 3.615744857 11.428571429 11.428571429 0 # molecule nr 256
|
---|
331 | Ion_Type3_83 2.857142857 11.428571429 14.789998286 0 # molecule nr 257
|
---|
332 | Ion_Type1_173 3.615744857 11.428571429 15.294282286 0 # molecule nr 258
|
---|
333 | Ion_Type1_174 3.615744857 11.428571429 14.285714286 0 # molecule nr 259
|
---|
334 | Ion_Type3_84 2.857142857 11.428571429 17.647141143 0 # molecule nr 260
|
---|
335 | Ion_Type1_175 3.615744857 11.428571429 18.151425143 0 # molecule nr 261
|
---|
336 | Ion_Type1_176 3.615744857 11.428571429 17.142857143 0 # molecule nr 262
|
---|
337 | Ion_Type3_85 2.857142857 14.285714286 0.504284000 0 # molecule nr 263
|
---|
338 | Ion_Type1_177 3.615744857 14.285714286 1.008568000 0 # molecule nr 264
|
---|
339 | Ion_Type1_178 3.615744857 14.285714286 0.000000000 0 # molecule nr 265
|
---|
340 | Ion_Type3_86 2.857142857 14.285714286 3.361426857 0 # molecule nr 266
|
---|
341 | Ion_Type1_179 3.615744857 14.285714286 3.865710857 0 # molecule nr 267
|
---|
342 | Ion_Type1_180 3.615744857 14.285714286 2.857142857 0 # molecule nr 268
|
---|
343 | Ion_Type3_87 2.857142857 14.285714286 6.218569714 0 # molecule nr 269
|
---|
344 | Ion_Type1_181 3.615744857 14.285714286 6.722853714 0 # molecule nr 270
|
---|
345 | Ion_Type1_182 3.615744857 14.285714286 5.714285714 0 # molecule nr 271
|
---|
346 | Ion_Type3_88 2.857142857 14.285714286 9.075712571 0 # molecule nr 272
|
---|
347 | Ion_Type1_183 3.615744857 14.285714286 9.579996571 0 # molecule nr 273
|
---|
348 | Ion_Type1_184 3.615744857 14.285714286 8.571428571 0 # molecule nr 274
|
---|
349 | Ion_Type3_89 2.857142857 14.285714286 11.932855429 0 # molecule nr 275
|
---|
350 | Ion_Type1_185 3.615744857 14.285714286 12.437139429 0 # molecule nr 276
|
---|
351 | Ion_Type1_186 3.615744857 14.285714286 11.428571429 0 # molecule nr 277
|
---|
352 | Ion_Type3_90 2.857142857 14.285714286 14.789998286 0 # molecule nr 278
|
---|
353 | Ion_Type1_187 3.615744857 14.285714286 15.294282286 0 # molecule nr 279
|
---|
354 | Ion_Type1_188 3.615744857 14.285714286 14.285714286 0 # molecule nr 280
|
---|
355 | Ion_Type3_91 2.857142857 14.285714286 17.647141143 0 # molecule nr 281
|
---|
356 | Ion_Type1_189 3.615744857 14.285714286 18.151425143 0 # molecule nr 282
|
---|
357 | Ion_Type1_190 3.615744857 14.285714286 17.142857143 0 # molecule nr 283
|
---|
358 | Ion_Type3_92 2.857142857 17.142857143 0.504284000 0 # molecule nr 284
|
---|
359 | Ion_Type1_191 3.615744857 17.142857143 1.008568000 0 # molecule nr 285
|
---|
360 | Ion_Type1_192 3.615744857 17.142857143 0.000000000 0 # molecule nr 286
|
---|
361 | Ion_Type3_93 2.857142857 17.142857143 3.361426857 0 # molecule nr 287
|
---|
362 | Ion_Type1_193 3.615744857 17.142857143 3.865710857 0 # molecule nr 288
|
---|
363 | Ion_Type1_194 3.615744857 17.142857143 2.857142857 0 # molecule nr 289
|
---|
364 | Ion_Type3_94 2.857142857 17.142857143 6.218569714 0 # molecule nr 290
|
---|
365 | Ion_Type1_195 3.615744857 17.142857143 6.722853714 0 # molecule nr 291
|
---|
366 | Ion_Type1_196 3.615744857 17.142857143 5.714285714 0 # molecule nr 292
|
---|
367 | Ion_Type3_95 2.857142857 17.142857143 9.075712571 0 # molecule nr 293
|
---|
368 | Ion_Type1_197 3.615744857 17.142857143 9.579996571 0 # molecule nr 294
|
---|
369 | Ion_Type1_198 3.615744857 17.142857143 8.571428571 0 # molecule nr 295
|
---|
370 | Ion_Type3_96 2.857142857 17.142857143 11.932855429 0 # molecule nr 296
|
---|
371 | Ion_Type1_199 3.615744857 17.142857143 12.437139429 0 # molecule nr 297
|
---|
372 | Ion_Type1_200 3.615744857 17.142857143 11.428571429 0 # molecule nr 298
|
---|
373 | Ion_Type3_97 2.857142857 17.142857143 14.789998286 0 # molecule nr 299
|
---|
374 | Ion_Type1_201 3.615744857 17.142857143 15.294282286 0 # molecule nr 300
|
---|
375 | Ion_Type1_202 3.615744857 17.142857143 14.285714286 0 # molecule nr 301
|
---|
376 | Ion_Type3_98 2.857142857 17.142857143 17.647141143 0 # molecule nr 302
|
---|
377 | Ion_Type1_203 3.615744857 17.142857143 18.151425143 0 # molecule nr 303
|
---|
378 | Ion_Type1_204 3.615744857 17.142857143 17.142857143 0 # molecule nr 304
|
---|
379 | Ion_Type3_99 5.714285714 0.000000000 0.504284000 0 # molecule nr 305
|
---|
380 | Ion_Type1_205 6.472887714 0.000000000 1.008568000 0 # molecule nr 306
|
---|
381 | Ion_Type1_206 6.472887714 0.000000000 0.000000000 0 # molecule nr 307
|
---|
382 | Ion_Type3_100 5.714285714 0.000000000 3.361426857 0 # molecule nr 308
|
---|
383 | Ion_Type1_207 6.472887714 0.000000000 3.865710857 0 # molecule nr 309
|
---|
384 | Ion_Type1_208 6.472887714 0.000000000 2.857142857 0 # molecule nr 310
|
---|
385 | Ion_Type3_101 5.714285714 0.000000000 6.218569714 0 # molecule nr 311
|
---|
386 | Ion_Type1_209 6.472887714 0.000000000 6.722853714 0 # molecule nr 312
|
---|
387 | Ion_Type1_210 6.472887714 0.000000000 5.714285714 0 # molecule nr 313
|
---|
388 | Ion_Type3_102 5.714285714 0.000000000 9.075712571 0 # molecule nr 314
|
---|
389 | Ion_Type1_211 6.472887714 0.000000000 9.579996571 0 # molecule nr 315
|
---|
390 | Ion_Type1_212 6.472887714 0.000000000 8.571428571 0 # molecule nr 316
|
---|
391 | Ion_Type3_103 5.714285714 0.000000000 11.932855429 0 # molecule nr 317
|
---|
392 | Ion_Type1_213 6.472887714 0.000000000 12.437139429 0 # molecule nr 318
|
---|
393 | Ion_Type1_214 6.472887714 0.000000000 11.428571429 0 # molecule nr 319
|
---|
394 | Ion_Type3_104 5.714285714 0.000000000 14.789998286 0 # molecule nr 320
|
---|
395 | Ion_Type1_215 6.472887714 0.000000000 15.294282286 0 # molecule nr 321
|
---|
396 | Ion_Type1_216 6.472887714 0.000000000 14.285714286 0 # molecule nr 322
|
---|
397 | Ion_Type3_105 5.714285714 0.000000000 17.647141143 0 # molecule nr 323
|
---|
398 | Ion_Type1_217 6.472887714 0.000000000 18.151425143 0 # molecule nr 324
|
---|
399 | Ion_Type1_218 6.472887714 0.000000000 17.142857143 0 # molecule nr 325
|
---|
400 | Ion_Type3_106 5.714285714 2.857142857 0.504284000 0 # molecule nr 326
|
---|
401 | Ion_Type1_219 6.472887714 2.857142857 0.000000000 0 # molecule nr 327
|
---|
402 | Ion_Type3_107 5.714285714 2.857142857 6.218569714 0 # molecule nr 328
|
---|
403 | Ion_Type1_220 6.472887714 2.857142857 6.722853714 0 # molecule nr 329
|
---|
404 | Ion_Type3_108 5.714285714 2.857142857 9.075712571 0 # molecule nr 330
|
---|
405 | Ion_Type1_221 6.472887714 2.857142857 9.579996571 0 # molecule nr 331
|
---|
406 | Ion_Type1_222 6.472887714 2.857142857 8.571428571 0 # molecule nr 332
|
---|
407 | Ion_Type3_109 5.714285714 2.857142857 11.932855429 0 # molecule nr 333
|
---|
408 | Ion_Type1_223 6.472887714 2.857142857 12.437139429 0 # molecule nr 334
|
---|
409 | Ion_Type1_224 6.472887714 2.857142857 11.428571429 0 # molecule nr 335
|
---|
410 | Ion_Type3_110 5.714285714 2.857142857 14.789998286 0 # molecule nr 336
|
---|
411 | Ion_Type1_225 6.472887714 2.857142857 15.294282286 0 # molecule nr 337
|
---|
412 | Ion_Type1_226 6.472887714 2.857142857 14.285714286 0 # molecule nr 338
|
---|
413 | Ion_Type3_111 5.714285714 2.857142857 17.647141143 0 # molecule nr 339
|
---|
414 | Ion_Type1_227 6.472887714 2.857142857 18.151425143 0 # molecule nr 340
|
---|
415 | Ion_Type1_228 6.472887714 2.857142857 17.142857143 0 # molecule nr 341
|
---|
416 | Ion_Type3_112 5.714285714 5.714285714 0.504284000 0 # molecule nr 342
|
---|
417 | Ion_Type1_229 6.472887714 5.714285714 1.008568000 0 # molecule nr 343
|
---|
418 | Ion_Type1_230 6.472887714 5.714285714 0.000000000 0 # molecule nr 344
|
---|
419 | Ion_Type3_113 5.714285714 5.714285714 6.218569714 0 # molecule nr 345
|
---|
420 | Ion_Type1_231 6.472887714 5.714285714 6.722853714 0 # molecule nr 346
|
---|
421 | Ion_Type1_232 6.472887714 5.714285714 5.714285714 0 # molecule nr 347
|
---|
422 | Ion_Type3_114 5.714285714 5.714285714 9.075712571 0 # molecule nr 348
|
---|
423 | Ion_Type1_233 6.472887714 5.714285714 9.579996571 0 # molecule nr 349
|
---|
424 | Ion_Type1_234 6.472887714 5.714285714 8.571428571 0 # molecule nr 350
|
---|
425 | Ion_Type3_115 5.714285714 5.714285714 11.932855429 0 # molecule nr 351
|
---|
426 | Ion_Type1_235 6.472887714 5.714285714 12.437139429 0 # molecule nr 352
|
---|
427 | Ion_Type1_236 6.472887714 5.714285714 11.428571429 0 # molecule nr 353
|
---|
428 | Ion_Type3_116 5.714285714 5.714285714 14.789998286 0 # molecule nr 354
|
---|
429 | Ion_Type1_237 6.472887714 5.714285714 15.294282286 0 # molecule nr 355
|
---|
430 | Ion_Type1_238 6.472887714 5.714285714 14.285714286 0 # molecule nr 356
|
---|
431 | Ion_Type3_117 5.714285714 5.714285714 17.647141143 0 # molecule nr 357
|
---|
432 | Ion_Type1_239 6.472887714 5.714285714 18.151425143 0 # molecule nr 358
|
---|
433 | Ion_Type1_240 6.472887714 5.714285714 17.142857143 0 # molecule nr 359
|
---|
434 | Ion_Type3_118 5.714285714 8.571428571 0.504284000 0 # molecule nr 360
|
---|
435 | Ion_Type1_241 6.472887714 8.571428571 1.008568000 0 # molecule nr 361
|
---|
436 | Ion_Type1_242 6.472887714 8.571428571 0.000000000 0 # molecule nr 362
|
---|
437 | Ion_Type3_119 5.714285714 8.571428571 3.361426857 0 # molecule nr 363
|
---|
438 | Ion_Type1_243 6.472887714 8.571428571 3.865710857 0 # molecule nr 364
|
---|
439 | Ion_Type1_244 6.472887714 8.571428571 2.857142857 0 # molecule nr 365
|
---|
440 | Ion_Type3_120 5.714285714 8.571428571 6.218569714 0 # molecule nr 366
|
---|
441 | Ion_Type1_245 6.472887714 8.571428571 6.722853714 0 # molecule nr 367
|
---|
442 | Ion_Type1_246 6.472887714 8.571428571 5.714285714 0 # molecule nr 368
|
---|
443 | Ion_Type3_121 5.714285714 8.571428571 9.075712571 0 # molecule nr 369
|
---|
444 | Ion_Type1_247 6.472887714 8.571428571 9.579996571 0 # molecule nr 370
|
---|
445 | Ion_Type1_248 6.472887714 8.571428571 8.571428571 0 # molecule nr 371
|
---|
446 | Ion_Type3_122 5.714285714 8.571428571 11.932855429 0 # molecule nr 372
|
---|
447 | Ion_Type1_249 6.472887714 8.571428571 12.437139429 0 # molecule nr 373
|
---|
448 | Ion_Type1_250 6.472887714 8.571428571 11.428571429 0 # molecule nr 374
|
---|
449 | Ion_Type3_123 5.714285714 8.571428571 14.789998286 0 # molecule nr 375
|
---|
450 | Ion_Type1_251 6.472887714 8.571428571 15.294282286 0 # molecule nr 376
|
---|
451 | Ion_Type1_252 6.472887714 8.571428571 14.285714286 0 # molecule nr 377
|
---|
452 | Ion_Type3_124 5.714285714 8.571428571 17.647141143 0 # molecule nr 378
|
---|
453 | Ion_Type1_253 6.472887714 8.571428571 18.151425143 0 # molecule nr 379
|
---|
454 | Ion_Type1_254 6.472887714 8.571428571 17.142857143 0 # molecule nr 380
|
---|
455 | Ion_Type3_125 5.714285714 11.428571429 0.504284000 0 # molecule nr 381
|
---|
456 | Ion_Type1_255 6.472887714 11.428571429 1.008568000 0 # molecule nr 382
|
---|
457 | Ion_Type1_256 6.472887714 11.428571429 0.000000000 0 # molecule nr 383
|
---|
458 | Ion_Type3_126 5.714285714 11.428571429 3.361426857 0 # molecule nr 384
|
---|
459 | Ion_Type1_257 6.472887714 11.428571429 3.865710857 0 # molecule nr 385
|
---|
460 | Ion_Type1_258 6.472887714 11.428571429 2.857142857 0 # molecule nr 386
|
---|
461 | Ion_Type3_127 5.714285714 11.428571429 6.218569714 0 # molecule nr 387
|
---|
462 | Ion_Type1_259 6.472887714 11.428571429 6.722853714 0 # molecule nr 388
|
---|
463 | Ion_Type1_260 6.472887714 11.428571429 5.714285714 0 # molecule nr 389
|
---|
464 | Ion_Type3_128 5.714285714 11.428571429 9.075712571 0 # molecule nr 390
|
---|
465 | Ion_Type1_261 6.472887714 11.428571429 9.579996571 0 # molecule nr 391
|
---|
466 | Ion_Type1_262 6.472887714 11.428571429 8.571428571 0 # molecule nr 392
|
---|
467 | Ion_Type3_129 5.714285714 11.428571429 11.932855429 0 # molecule nr 393
|
---|
468 | Ion_Type1_263 6.472887714 11.428571429 12.437139429 0 # molecule nr 394
|
---|
469 | Ion_Type1_264 6.472887714 11.428571429 11.428571429 0 # molecule nr 395
|
---|
470 | Ion_Type3_130 5.714285714 11.428571429 14.789998286 0 # molecule nr 396
|
---|
471 | Ion_Type1_265 6.472887714 11.428571429 15.294282286 0 # molecule nr 397
|
---|
472 | Ion_Type1_266 6.472887714 11.428571429 14.285714286 0 # molecule nr 398
|
---|
473 | Ion_Type3_131 5.714285714 11.428571429 17.647141143 0 # molecule nr 399
|
---|
474 | Ion_Type1_267 6.472887714 11.428571429 18.151425143 0 # molecule nr 400
|
---|
475 | Ion_Type1_268 6.472887714 11.428571429 17.142857143 0 # molecule nr 401
|
---|
476 | Ion_Type3_132 5.714285714 14.285714286 0.504284000 0 # molecule nr 402
|
---|
477 | Ion_Type1_269 6.472887714 14.285714286 1.008568000 0 # molecule nr 403
|
---|
478 | Ion_Type1_270 6.472887714 14.285714286 0.000000000 0 # molecule nr 404
|
---|
479 | Ion_Type3_133 5.714285714 14.285714286 3.361426857 0 # molecule nr 405
|
---|
480 | Ion_Type1_271 6.472887714 14.285714286 3.865710857 0 # molecule nr 406
|
---|
481 | Ion_Type1_272 6.472887714 14.285714286 2.857142857 0 # molecule nr 407
|
---|
482 | Ion_Type3_134 5.714285714 14.285714286 6.218569714 0 # molecule nr 408
|
---|
483 | Ion_Type1_273 6.472887714 14.285714286 6.722853714 0 # molecule nr 409
|
---|
484 | Ion_Type1_274 6.472887714 14.285714286 5.714285714 0 # molecule nr 410
|
---|
485 | Ion_Type3_135 5.714285714 14.285714286 9.075712571 0 # molecule nr 411
|
---|
486 | Ion_Type1_275 6.472887714 14.285714286 9.579996571 0 # molecule nr 412
|
---|
487 | Ion_Type1_276 6.472887714 14.285714286 8.571428571 0 # molecule nr 413
|
---|
488 | Ion_Type3_136 5.714285714 14.285714286 11.932855429 0 # molecule nr 414
|
---|
489 | Ion_Type1_277 6.472887714 14.285714286 12.437139429 0 # molecule nr 415
|
---|
490 | Ion_Type1_278 6.472887714 14.285714286 11.428571429 0 # molecule nr 416
|
---|
491 | Ion_Type3_137 5.714285714 14.285714286 14.789998286 0 # molecule nr 417
|
---|
492 | Ion_Type1_279 6.472887714 14.285714286 15.294282286 0 # molecule nr 418
|
---|
493 | Ion_Type1_280 6.472887714 14.285714286 14.285714286 0 # molecule nr 419
|
---|
494 | Ion_Type3_138 5.714285714 14.285714286 17.647141143 0 # molecule nr 420
|
---|
495 | Ion_Type1_281 6.472887714 14.285714286 18.151425143 0 # molecule nr 421
|
---|
496 | Ion_Type1_282 6.472887714 14.285714286 17.142857143 0 # molecule nr 422
|
---|
497 | Ion_Type3_139 5.714285714 17.142857143 0.504284000 0 # molecule nr 423
|
---|
498 | Ion_Type1_283 6.472887714 17.142857143 1.008568000 0 # molecule nr 424
|
---|
499 | Ion_Type1_284 6.472887714 17.142857143 0.000000000 0 # molecule nr 425
|
---|
500 | Ion_Type3_140 5.714285714 17.142857143 3.361426857 0 # molecule nr 426
|
---|
501 | Ion_Type1_285 6.472887714 17.142857143 3.865710857 0 # molecule nr 427
|
---|
502 | Ion_Type1_286 6.472887714 17.142857143 2.857142857 0 # molecule nr 428
|
---|
503 | Ion_Type3_141 5.714285714 17.142857143 6.218569714 0 # molecule nr 429
|
---|
504 | Ion_Type1_287 6.472887714 17.142857143 6.722853714 0 # molecule nr 430
|
---|
505 | Ion_Type1_288 6.472887714 17.142857143 5.714285714 0 # molecule nr 431
|
---|
506 | Ion_Type3_142 5.714285714 17.142857143 9.075712571 0 # molecule nr 432
|
---|
507 | Ion_Type1_289 6.472887714 17.142857143 9.579996571 0 # molecule nr 433
|
---|
508 | Ion_Type1_290 6.472887714 17.142857143 8.571428571 0 # molecule nr 434
|
---|
509 | Ion_Type3_143 5.714285714 17.142857143 11.932855429 0 # molecule nr 435
|
---|
510 | Ion_Type1_291 6.472887714 17.142857143 12.437139429 0 # molecule nr 436
|
---|
511 | Ion_Type1_292 6.472887714 17.142857143 11.428571429 0 # molecule nr 437
|
---|
512 | Ion_Type3_144 5.714285714 17.142857143 14.789998286 0 # molecule nr 438
|
---|
513 | Ion_Type1_293 6.472887714 17.142857143 15.294282286 0 # molecule nr 439
|
---|
514 | Ion_Type1_294 6.472887714 17.142857143 14.285714286 0 # molecule nr 440
|
---|
515 | Ion_Type3_145 5.714285714 17.142857143 17.647141143 0 # molecule nr 441
|
---|
516 | Ion_Type1_295 6.472887714 17.142857143 18.151425143 0 # molecule nr 442
|
---|
517 | Ion_Type1_296 6.472887714 17.142857143 17.142857143 0 # molecule nr 443
|
---|
518 | Ion_Type3_146 8.571428571 0.000000000 0.504284000 0 # molecule nr 444
|
---|
519 | Ion_Type1_297 9.330030571 0.000000000 1.008568000 0 # molecule nr 445
|
---|
520 | Ion_Type1_298 9.330030571 0.000000000 0.000000000 0 # molecule nr 446
|
---|
521 | Ion_Type3_147 8.571428571 0.000000000 3.361426857 0 # molecule nr 447
|
---|
522 | Ion_Type1_299 9.330030571 0.000000000 3.865710857 0 # molecule nr 448
|
---|
523 | Ion_Type1_300 9.330030571 0.000000000 2.857142857 0 # molecule nr 449
|
---|
524 | Ion_Type3_148 8.571428571 0.000000000 6.218569714 0 # molecule nr 450
|
---|
525 | Ion_Type1_301 9.330030571 0.000000000 6.722853714 0 # molecule nr 451
|
---|
526 | Ion_Type1_302 9.330030571 0.000000000 5.714285714 0 # molecule nr 452
|
---|
527 | Ion_Type3_149 8.571428571 0.000000000 9.075712571 0 # molecule nr 453
|
---|
528 | Ion_Type1_303 9.330030571 0.000000000 9.579996571 0 # molecule nr 454
|
---|
529 | Ion_Type1_304 9.330030571 0.000000000 8.571428571 0 # molecule nr 455
|
---|
530 | Ion_Type3_150 8.571428571 0.000000000 11.932855429 0 # molecule nr 456
|
---|
531 | Ion_Type1_305 9.330030571 0.000000000 12.437139429 0 # molecule nr 457
|
---|
532 | Ion_Type1_306 9.330030571 0.000000000 11.428571429 0 # molecule nr 458
|
---|
533 | Ion_Type3_151 8.571428571 0.000000000 14.789998286 0 # molecule nr 459
|
---|
534 | Ion_Type1_307 9.330030571 0.000000000 15.294282286 0 # molecule nr 460
|
---|
535 | Ion_Type1_308 9.330030571 0.000000000 14.285714286 0 # molecule nr 461
|
---|
536 | Ion_Type3_152 8.571428571 0.000000000 17.647141143 0 # molecule nr 462
|
---|
537 | Ion_Type1_309 9.330030571 0.000000000 18.151425143 0 # molecule nr 463
|
---|
538 | Ion_Type1_310 9.330030571 0.000000000 17.142857143 0 # molecule nr 464
|
---|
539 | Ion_Type3_153 8.571428571 2.857142857 0.504284000 0 # molecule nr 465
|
---|
540 | Ion_Type1_311 9.330030571 2.857142857 0.000000000 0 # molecule nr 466
|
---|
541 | Ion_Type1_312 9.330030571 2.857142857 6.722853714 0 # molecule nr 467
|
---|
542 | Ion_Type3_154 8.571428571 2.857142857 9.075712571 0 # molecule nr 468
|
---|
543 | Ion_Type1_313 9.330030571 2.857142857 9.579996571 0 # molecule nr 469
|
---|
544 | Ion_Type1_314 9.330030571 2.857142857 8.571428571 0 # molecule nr 470
|
---|
545 | Ion_Type3_155 8.571428571 2.857142857 11.932855429 0 # molecule nr 471
|
---|
546 | Ion_Type1_315 9.330030571 2.857142857 12.437139429 0 # molecule nr 472
|
---|
547 | Ion_Type1_316 9.330030571 2.857142857 11.428571429 0 # molecule nr 473
|
---|
548 | Ion_Type3_156 8.571428571 2.857142857 14.789998286 0 # molecule nr 474
|
---|
549 | Ion_Type1_317 9.330030571 2.857142857 15.294282286 0 # molecule nr 475
|
---|
550 | Ion_Type1_318 9.330030571 2.857142857 14.285714286 0 # molecule nr 476
|
---|
551 | Ion_Type3_157 8.571428571 2.857142857 17.647141143 0 # molecule nr 477
|
---|
552 | Ion_Type1_319 9.330030571 2.857142857 18.151425143 0 # molecule nr 478
|
---|
553 | Ion_Type1_320 9.330030571 2.857142857 17.142857143 0 # molecule nr 479
|
---|
554 | Ion_Type3_158 8.571428571 5.714285714 0.504284000 0 # molecule nr 480
|
---|
555 | Ion_Type1_321 9.330030571 5.714285714 0.000000000 0 # molecule nr 481
|
---|
556 | Ion_Type1_322 9.330030571 5.714285714 6.722853714 0 # molecule nr 482
|
---|
557 | Ion_Type3_159 8.571428571 5.714285714 9.075712571 0 # molecule nr 483
|
---|
558 | Ion_Type1_323 9.330030571 5.714285714 9.579996571 0 # molecule nr 484
|
---|
559 | Ion_Type1_324 9.330030571 5.714285714 8.571428571 0 # molecule nr 485
|
---|
560 | Ion_Type3_160 8.571428571 5.714285714 11.932855429 0 # molecule nr 486
|
---|
561 | Ion_Type1_325 9.330030571 5.714285714 12.437139429 0 # molecule nr 487
|
---|
562 | Ion_Type1_326 9.330030571 5.714285714 11.428571429 0 # molecule nr 488
|
---|
563 | Ion_Type3_161 8.571428571 5.714285714 14.789998286 0 # molecule nr 489
|
---|
564 | Ion_Type1_327 9.330030571 5.714285714 15.294282286 0 # molecule nr 490
|
---|
565 | Ion_Type1_328 9.330030571 5.714285714 14.285714286 0 # molecule nr 491
|
---|
566 | Ion_Type3_162 8.571428571 5.714285714 17.647141143 0 # molecule nr 492
|
---|
567 | Ion_Type1_329 9.330030571 5.714285714 18.151425143 0 # molecule nr 493
|
---|
568 | Ion_Type1_330 9.330030571 5.714285714 17.142857143 0 # molecule nr 494
|
---|
569 | Ion_Type3_163 8.571428571 8.571428571 0.504284000 0 # molecule nr 495
|
---|
570 | Ion_Type1_331 9.330030571 8.571428571 1.008568000 0 # molecule nr 496
|
---|
571 | Ion_Type1_332 9.330030571 8.571428571 0.000000000 0 # molecule nr 497
|
---|
572 | Ion_Type3_164 8.571428571 8.571428571 3.361426857 0 # molecule nr 498
|
---|
573 | Ion_Type1_333 9.330030571 8.571428571 3.865710857 0 # molecule nr 499
|
---|
574 | Ion_Type1_334 9.330030571 8.571428571 2.857142857 0 # molecule nr 500
|
---|
575 | Ion_Type3_165 8.571428571 8.571428571 6.218569714 0 # molecule nr 501
|
---|
576 | Ion_Type1_335 9.330030571 8.571428571 6.722853714 0 # molecule nr 502
|
---|
577 | Ion_Type1_336 9.330030571 8.571428571 5.714285714 0 # molecule nr 503
|
---|
578 | Ion_Type3_166 8.571428571 8.571428571 9.075712571 0 # molecule nr 504
|
---|
579 | Ion_Type1_337 9.330030571 8.571428571 9.579996571 0 # molecule nr 505
|
---|
580 | Ion_Type1_338 9.330030571 8.571428571 8.571428571 0 # molecule nr 506
|
---|
581 | Ion_Type3_167 8.571428571 8.571428571 11.932855429 0 # molecule nr 507
|
---|
582 | Ion_Type1_339 9.330030571 8.571428571 12.437139429 0 # molecule nr 508
|
---|
583 | Ion_Type1_340 9.330030571 8.571428571 11.428571429 0 # molecule nr 509
|
---|
584 | Ion_Type3_168 8.571428571 8.571428571 14.789998286 0 # molecule nr 510
|
---|
585 | Ion_Type1_341 9.330030571 8.571428571 15.294282286 0 # molecule nr 511
|
---|
586 | Ion_Type1_342 9.330030571 8.571428571 14.285714286 0 # molecule nr 512
|
---|
587 | Ion_Type3_169 8.571428571 8.571428571 17.647141143 0 # molecule nr 513
|
---|
588 | Ion_Type1_343 9.330030571 8.571428571 18.151425143 0 # molecule nr 514
|
---|
589 | Ion_Type1_344 9.330030571 8.571428571 17.142857143 0 # molecule nr 515
|
---|
590 | Ion_Type3_170 8.571428571 11.428571429 0.504284000 0 # molecule nr 516
|
---|
591 | Ion_Type1_345 9.330030571 11.428571429 1.008568000 0 # molecule nr 517
|
---|
592 | Ion_Type1_346 9.330030571 11.428571429 0.000000000 0 # molecule nr 518
|
---|
593 | Ion_Type3_171 8.571428571 11.428571429 3.361426857 0 # molecule nr 519
|
---|
594 | Ion_Type1_347 9.330030571 11.428571429 3.865710857 0 # molecule nr 520
|
---|
595 | Ion_Type1_348 9.330030571 11.428571429 2.857142857 0 # molecule nr 521
|
---|
596 | Ion_Type3_172 8.571428571 11.428571429 6.218569714 0 # molecule nr 522
|
---|
597 | Ion_Type1_349 9.330030571 11.428571429 6.722853714 0 # molecule nr 523
|
---|
598 | Ion_Type1_350 9.330030571 11.428571429 5.714285714 0 # molecule nr 524
|
---|
599 | Ion_Type3_173 8.571428571 11.428571429 9.075712571 0 # molecule nr 525
|
---|
600 | Ion_Type1_351 9.330030571 11.428571429 9.579996571 0 # molecule nr 526
|
---|
601 | Ion_Type1_352 9.330030571 11.428571429 8.571428571 0 # molecule nr 527
|
---|
602 | Ion_Type3_174 8.571428571 11.428571429 11.932855429 0 # molecule nr 528
|
---|
603 | Ion_Type1_353 9.330030571 11.428571429 12.437139429 0 # molecule nr 529
|
---|
604 | Ion_Type1_354 9.330030571 11.428571429 11.428571429 0 # molecule nr 530
|
---|
605 | Ion_Type3_175 8.571428571 11.428571429 14.789998286 0 # molecule nr 531
|
---|
606 | Ion_Type1_355 9.330030571 11.428571429 15.294282286 0 # molecule nr 532
|
---|
607 | Ion_Type1_356 9.330030571 11.428571429 14.285714286 0 # molecule nr 533
|
---|
608 | Ion_Type3_176 8.571428571 11.428571429 17.647141143 0 # molecule nr 534
|
---|
609 | Ion_Type1_357 9.330030571 11.428571429 18.151425143 0 # molecule nr 535
|
---|
610 | Ion_Type1_358 9.330030571 11.428571429 17.142857143 0 # molecule nr 536
|
---|
611 | Ion_Type3_177 8.571428571 14.285714286 0.504284000 0 # molecule nr 537
|
---|
612 | Ion_Type1_359 9.330030571 14.285714286 1.008568000 0 # molecule nr 538
|
---|
613 | Ion_Type1_360 9.330030571 14.285714286 0.000000000 0 # molecule nr 539
|
---|
614 | Ion_Type3_178 8.571428571 14.285714286 3.361426857 0 # molecule nr 540
|
---|
615 | Ion_Type1_361 9.330030571 14.285714286 3.865710857 0 # molecule nr 541
|
---|
616 | Ion_Type1_362 9.330030571 14.285714286 2.857142857 0 # molecule nr 542
|
---|
617 | Ion_Type3_179 8.571428571 14.285714286 6.218569714 0 # molecule nr 543
|
---|
618 | Ion_Type1_363 9.330030571 14.285714286 6.722853714 0 # molecule nr 544
|
---|
619 | Ion_Type1_364 9.330030571 14.285714286 5.714285714 0 # molecule nr 545
|
---|
620 | Ion_Type3_180 8.571428571 14.285714286 9.075712571 0 # molecule nr 546
|
---|
621 | Ion_Type1_365 9.330030571 14.285714286 9.579996571 0 # molecule nr 547
|
---|
622 | Ion_Type1_366 9.330030571 14.285714286 8.571428571 0 # molecule nr 548
|
---|
623 | Ion_Type3_181 8.571428571 14.285714286 11.932855429 0 # molecule nr 549
|
---|
624 | Ion_Type1_367 9.330030571 14.285714286 12.437139429 0 # molecule nr 550
|
---|
625 | Ion_Type1_368 9.330030571 14.285714286 11.428571429 0 # molecule nr 551
|
---|
626 | Ion_Type3_182 8.571428571 14.285714286 14.789998286 0 # molecule nr 552
|
---|
627 | Ion_Type1_369 9.330030571 14.285714286 15.294282286 0 # molecule nr 553
|
---|
628 | Ion_Type1_370 9.330030571 14.285714286 14.285714286 0 # molecule nr 554
|
---|
629 | Ion_Type3_183 8.571428571 14.285714286 17.647141143 0 # molecule nr 555
|
---|
630 | Ion_Type1_371 9.330030571 14.285714286 18.151425143 0 # molecule nr 556
|
---|
631 | Ion_Type1_372 9.330030571 14.285714286 17.142857143 0 # molecule nr 557
|
---|
632 | Ion_Type3_184 8.571428571 17.142857143 0.504284000 0 # molecule nr 558
|
---|
633 | Ion_Type1_373 9.330030571 17.142857143 1.008568000 0 # molecule nr 559
|
---|
634 | Ion_Type1_374 9.330030571 17.142857143 0.000000000 0 # molecule nr 560
|
---|
635 | Ion_Type3_185 8.571428571 17.142857143 3.361426857 0 # molecule nr 561
|
---|
636 | Ion_Type1_375 9.330030571 17.142857143 3.865710857 0 # molecule nr 562
|
---|
637 | Ion_Type1_376 9.330030571 17.142857143 2.857142857 0 # molecule nr 563
|
---|
638 | Ion_Type3_186 8.571428571 17.142857143 6.218569714 0 # molecule nr 564
|
---|
639 | Ion_Type1_377 9.330030571 17.142857143 6.722853714 0 # molecule nr 565
|
---|
640 | Ion_Type1_378 9.330030571 17.142857143 5.714285714 0 # molecule nr 566
|
---|
641 | Ion_Type3_187 8.571428571 17.142857143 9.075712571 0 # molecule nr 567
|
---|
642 | Ion_Type1_379 9.330030571 17.142857143 9.579996571 0 # molecule nr 568
|
---|
643 | Ion_Type1_380 9.330030571 17.142857143 8.571428571 0 # molecule nr 569
|
---|
644 | Ion_Type3_188 8.571428571 17.142857143 11.932855429 0 # molecule nr 570
|
---|
645 | Ion_Type1_381 9.330030571 17.142857143 12.437139429 0 # molecule nr 571
|
---|
646 | Ion_Type1_382 9.330030571 17.142857143 11.428571429 0 # molecule nr 572
|
---|
647 | Ion_Type3_189 8.571428571 17.142857143 14.789998286 0 # molecule nr 573
|
---|
648 | Ion_Type1_383 9.330030571 17.142857143 15.294282286 0 # molecule nr 574
|
---|
649 | Ion_Type1_384 9.330030571 17.142857143 14.285714286 0 # molecule nr 575
|
---|
650 | Ion_Type3_190 8.571428571 17.142857143 17.647141143 0 # molecule nr 576
|
---|
651 | Ion_Type1_385 9.330030571 17.142857143 18.151425143 0 # molecule nr 577
|
---|
652 | Ion_Type1_386 9.330030571 17.142857143 17.142857143 0 # molecule nr 578
|
---|
653 | Ion_Type3_191 11.428571429 0.000000000 0.504284000 0 # molecule nr 579
|
---|
654 | Ion_Type1_387 12.187173429 0.000000000 1.008568000 0 # molecule nr 580
|
---|
655 | Ion_Type1_388 12.187173429 0.000000000 0.000000000 0 # molecule nr 581
|
---|
656 | Ion_Type3_192 11.428571429 0.000000000 3.361426857 0 # molecule nr 582
|
---|
657 | Ion_Type1_389 12.187173429 0.000000000 3.865710857 0 # molecule nr 583
|
---|
658 | Ion_Type1_390 12.187173429 0.000000000 2.857142857 0 # molecule nr 584
|
---|
659 | Ion_Type3_193 11.428571429 0.000000000 6.218569714 0 # molecule nr 585
|
---|
660 | Ion_Type1_391 12.187173429 0.000000000 6.722853714 0 # molecule nr 586
|
---|
661 | Ion_Type1_392 12.187173429 0.000000000 5.714285714 0 # molecule nr 587
|
---|
662 | Ion_Type3_194 11.428571429 0.000000000 9.075712571 0 # molecule nr 588
|
---|
663 | Ion_Type1_393 12.187173429 0.000000000 9.579996571 0 # molecule nr 589
|
---|
664 | Ion_Type1_394 12.187173429 0.000000000 8.571428571 0 # molecule nr 590
|
---|
665 | Ion_Type3_195 11.428571429 0.000000000 11.932855429 0 # molecule nr 591
|
---|
666 | Ion_Type1_395 12.187173429 0.000000000 12.437139429 0 # molecule nr 592
|
---|
667 | Ion_Type1_396 12.187173429 0.000000000 11.428571429 0 # molecule nr 593
|
---|
668 | Ion_Type3_196 11.428571429 0.000000000 14.789998286 0 # molecule nr 594
|
---|
669 | Ion_Type1_397 12.187173429 0.000000000 15.294282286 0 # molecule nr 595
|
---|
670 | Ion_Type1_398 12.187173429 0.000000000 14.285714286 0 # molecule nr 596
|
---|
671 | Ion_Type3_197 11.428571429 0.000000000 17.647141143 0 # molecule nr 597
|
---|
672 | Ion_Type1_399 12.187173429 0.000000000 18.151425143 0 # molecule nr 598
|
---|
673 | Ion_Type1_400 12.187173429 0.000000000 17.142857143 0 # molecule nr 599
|
---|
674 | Ion_Type3_198 11.428571429 2.857142857 0.504284000 0 # molecule nr 600
|
---|
675 | Ion_Type1_401 12.187173429 2.857142857 1.008568000 0 # molecule nr 601
|
---|
676 | Ion_Type1_402 12.187173429 2.857142857 0.000000000 0 # molecule nr 602
|
---|
677 | Ion_Type3_199 11.428571429 2.857142857 6.218569714 0 # molecule nr 603
|
---|
678 | Ion_Type1_403 12.187173429 2.857142857 6.722853714 0 # molecule nr 604
|
---|
679 | Ion_Type1_404 12.187173429 2.857142857 5.714285714 0 # molecule nr 605
|
---|
680 | Ion_Type3_200 11.428571429 2.857142857 9.075712571 0 # molecule nr 606
|
---|
681 | Ion_Type1_405 12.187173429 2.857142857 9.579996571 0 # molecule nr 607
|
---|
682 | Ion_Type1_406 12.187173429 2.857142857 8.571428571 0 # molecule nr 608
|
---|
683 | Ion_Type3_201 11.428571429 2.857142857 11.932855429 0 # molecule nr 609
|
---|
684 | Ion_Type1_407 12.187173429 2.857142857 12.437139429 0 # molecule nr 610
|
---|
685 | Ion_Type1_408 12.187173429 2.857142857 11.428571429 0 # molecule nr 611
|
---|
686 | Ion_Type3_202 11.428571429 2.857142857 14.789998286 0 # molecule nr 612
|
---|
687 | Ion_Type1_409 12.187173429 2.857142857 15.294282286 0 # molecule nr 613
|
---|
688 | Ion_Type1_410 12.187173429 2.857142857 14.285714286 0 # molecule nr 614
|
---|
689 | Ion_Type3_203 11.428571429 2.857142857 17.647141143 0 # molecule nr 615
|
---|
690 | Ion_Type1_411 12.187173429 2.857142857 18.151425143 0 # molecule nr 616
|
---|
691 | Ion_Type1_412 12.187173429 2.857142857 17.142857143 0 # molecule nr 617
|
---|
692 | Ion_Type3_204 11.428571429 5.714285714 0.504284000 0 # molecule nr 618
|
---|
693 | Ion_Type1_413 12.187173429 5.714285714 1.008568000 0 # molecule nr 619
|
---|
694 | Ion_Type1_414 12.187173429 5.714285714 0.000000000 0 # molecule nr 620
|
---|
695 | Ion_Type1_415 12.187173429 5.714285714 3.865710857 0 # molecule nr 621
|
---|
696 | Ion_Type1_416 12.187173429 5.714285714 2.857142857 0 # molecule nr 622
|
---|
697 | Ion_Type3_205 11.428571429 5.714285714 6.218569714 0 # molecule nr 623
|
---|
698 | Ion_Type1_417 12.187173429 5.714285714 6.722853714 0 # molecule nr 624
|
---|
699 | Ion_Type1_418 12.187173429 5.714285714 5.714285714 0 # molecule nr 625
|
---|
700 | Ion_Type3_206 11.428571429 5.714285714 9.075712571 0 # molecule nr 626
|
---|
701 | Ion_Type1_419 12.187173429 5.714285714 9.579996571 0 # molecule nr 627
|
---|
702 | Ion_Type1_420 12.187173429 5.714285714 8.571428571 0 # molecule nr 628
|
---|
703 | Ion_Type3_207 11.428571429 5.714285714 11.932855429 0 # molecule nr 629
|
---|
704 | Ion_Type1_421 12.187173429 5.714285714 12.437139429 0 # molecule nr 630
|
---|
705 | Ion_Type1_422 12.187173429 5.714285714 11.428571429 0 # molecule nr 631
|
---|
706 | Ion_Type3_208 11.428571429 5.714285714 14.789998286 0 # molecule nr 632
|
---|
707 | Ion_Type1_423 12.187173429 5.714285714 15.294282286 0 # molecule nr 633
|
---|
708 | Ion_Type1_424 12.187173429 5.714285714 14.285714286 0 # molecule nr 634
|
---|
709 | Ion_Type3_209 11.428571429 5.714285714 17.647141143 0 # molecule nr 635
|
---|
710 | Ion_Type1_425 12.187173429 5.714285714 18.151425143 0 # molecule nr 636
|
---|
711 | Ion_Type1_426 12.187173429 5.714285714 17.142857143 0 # molecule nr 637
|
---|
712 | Ion_Type3_210 11.428571429 8.571428571 0.504284000 0 # molecule nr 638
|
---|
713 | Ion_Type1_427 12.187173429 8.571428571 1.008568000 0 # molecule nr 639
|
---|
714 | Ion_Type1_428 12.187173429 8.571428571 0.000000000 0 # molecule nr 640
|
---|
715 | Ion_Type3_211 11.428571429 8.571428571 3.361426857 0 # molecule nr 641
|
---|
716 | Ion_Type1_429 12.187173429 8.571428571 3.865710857 0 # molecule nr 642
|
---|
717 | Ion_Type1_430 12.187173429 8.571428571 2.857142857 0 # molecule nr 643
|
---|
718 | Ion_Type3_212 11.428571429 8.571428571 6.218569714 0 # molecule nr 644
|
---|
719 | Ion_Type1_431 12.187173429 8.571428571 6.722853714 0 # molecule nr 645
|
---|
720 | Ion_Type1_432 12.187173429 8.571428571 5.714285714 0 # molecule nr 646
|
---|
721 | Ion_Type3_213 11.428571429 8.571428571 9.075712571 0 # molecule nr 647
|
---|
722 | Ion_Type1_433 12.187173429 8.571428571 9.579996571 0 # molecule nr 648
|
---|
723 | Ion_Type1_434 12.187173429 8.571428571 8.571428571 0 # molecule nr 649
|
---|
724 | Ion_Type3_214 11.428571429 8.571428571 11.932855429 0 # molecule nr 650
|
---|
725 | Ion_Type1_435 12.187173429 8.571428571 12.437139429 0 # molecule nr 651
|
---|
726 | Ion_Type1_436 12.187173429 8.571428571 11.428571429 0 # molecule nr 652
|
---|
727 | Ion_Type3_215 11.428571429 8.571428571 14.789998286 0 # molecule nr 653
|
---|
728 | Ion_Type1_437 12.187173429 8.571428571 15.294282286 0 # molecule nr 654
|
---|
729 | Ion_Type1_438 12.187173429 8.571428571 14.285714286 0 # molecule nr 655
|
---|
730 | Ion_Type3_216 11.428571429 8.571428571 17.647141143 0 # molecule nr 656
|
---|
731 | Ion_Type1_439 12.187173429 8.571428571 18.151425143 0 # molecule nr 657
|
---|
732 | Ion_Type1_440 12.187173429 8.571428571 17.142857143 0 # molecule nr 658
|
---|
733 | Ion_Type3_217 11.428571429 11.428571429 0.504284000 0 # molecule nr 659
|
---|
734 | Ion_Type1_441 12.187173429 11.428571429 1.008568000 0 # molecule nr 660
|
---|
735 | Ion_Type1_442 12.187173429 11.428571429 0.000000000 0 # molecule nr 661
|
---|
736 | Ion_Type3_218 11.428571429 11.428571429 3.361426857 0 # molecule nr 662
|
---|
737 | Ion_Type1_443 12.187173429 11.428571429 3.865710857 0 # molecule nr 663
|
---|
738 | Ion_Type1_444 12.187173429 11.428571429 2.857142857 0 # molecule nr 664
|
---|
739 | Ion_Type3_219 11.428571429 11.428571429 6.218569714 0 # molecule nr 665
|
---|
740 | Ion_Type1_445 12.187173429 11.428571429 6.722853714 0 # molecule nr 666
|
---|
741 | Ion_Type1_446 12.187173429 11.428571429 5.714285714 0 # molecule nr 667
|
---|
742 | Ion_Type3_220 11.428571429 11.428571429 9.075712571 0 # molecule nr 668
|
---|
743 | Ion_Type1_447 12.187173429 11.428571429 9.579996571 0 # molecule nr 669
|
---|
744 | Ion_Type1_448 12.187173429 11.428571429 8.571428571 0 # molecule nr 670
|
---|
745 | Ion_Type3_221 11.428571429 11.428571429 11.932855429 0 # molecule nr 671
|
---|
746 | Ion_Type1_449 12.187173429 11.428571429 12.437139429 0 # molecule nr 672
|
---|
747 | Ion_Type1_450 12.187173429 11.428571429 11.428571429 0 # molecule nr 673
|
---|
748 | Ion_Type3_222 11.428571429 11.428571429 14.789998286 0 # molecule nr 674
|
---|
749 | Ion_Type1_451 12.187173429 11.428571429 15.294282286 0 # molecule nr 675
|
---|
750 | Ion_Type1_452 12.187173429 11.428571429 14.285714286 0 # molecule nr 676
|
---|
751 | Ion_Type3_223 11.428571429 11.428571429 17.647141143 0 # molecule nr 677
|
---|
752 | Ion_Type1_453 12.187173429 11.428571429 18.151425143 0 # molecule nr 678
|
---|
753 | Ion_Type1_454 12.187173429 11.428571429 17.142857143 0 # molecule nr 679
|
---|
754 | Ion_Type3_224 11.428571429 14.285714286 0.504284000 0 # molecule nr 680
|
---|
755 | Ion_Type1_455 12.187173429 14.285714286 1.008568000 0 # molecule nr 681
|
---|
756 | Ion_Type1_456 12.187173429 14.285714286 0.000000000 0 # molecule nr 682
|
---|
757 | Ion_Type3_225 11.428571429 14.285714286 3.361426857 0 # molecule nr 683
|
---|
758 | Ion_Type1_457 12.187173429 14.285714286 3.865710857 0 # molecule nr 684
|
---|
759 | Ion_Type1_458 12.187173429 14.285714286 2.857142857 0 # molecule nr 685
|
---|
760 | Ion_Type3_226 11.428571429 14.285714286 6.218569714 0 # molecule nr 686
|
---|
761 | Ion_Type1_459 12.187173429 14.285714286 6.722853714 0 # molecule nr 687
|
---|
762 | Ion_Type1_460 12.187173429 14.285714286 5.714285714 0 # molecule nr 688
|
---|
763 | Ion_Type3_227 11.428571429 14.285714286 9.075712571 0 # molecule nr 689
|
---|
764 | Ion_Type1_461 12.187173429 14.285714286 9.579996571 0 # molecule nr 690
|
---|
765 | Ion_Type1_462 12.187173429 14.285714286 8.571428571 0 # molecule nr 691
|
---|
766 | Ion_Type3_228 11.428571429 14.285714286 11.932855429 0 # molecule nr 692
|
---|
767 | Ion_Type1_463 12.187173429 14.285714286 12.437139429 0 # molecule nr 693
|
---|
768 | Ion_Type1_464 12.187173429 14.285714286 11.428571429 0 # molecule nr 694
|
---|
769 | Ion_Type3_229 11.428571429 14.285714286 14.789998286 0 # molecule nr 695
|
---|
770 | Ion_Type1_465 12.187173429 14.285714286 15.294282286 0 # molecule nr 696
|
---|
771 | Ion_Type1_466 12.187173429 14.285714286 14.285714286 0 # molecule nr 697
|
---|
772 | Ion_Type3_230 11.428571429 14.285714286 17.647141143 0 # molecule nr 698
|
---|
773 | Ion_Type1_467 12.187173429 14.285714286 18.151425143 0 # molecule nr 699
|
---|
774 | Ion_Type1_468 12.187173429 14.285714286 17.142857143 0 # molecule nr 700
|
---|
775 | Ion_Type3_231 11.428571429 17.142857143 0.504284000 0 # molecule nr 701
|
---|
776 | Ion_Type1_469 12.187173429 17.142857143 1.008568000 0 # molecule nr 702
|
---|
777 | Ion_Type1_470 12.187173429 17.142857143 0.000000000 0 # molecule nr 703
|
---|
778 | Ion_Type3_232 11.428571429 17.142857143 3.361426857 0 # molecule nr 704
|
---|
779 | Ion_Type1_471 12.187173429 17.142857143 3.865710857 0 # molecule nr 705
|
---|
780 | Ion_Type1_472 12.187173429 17.142857143 2.857142857 0 # molecule nr 706
|
---|
781 | Ion_Type3_233 11.428571429 17.142857143 6.218569714 0 # molecule nr 707
|
---|
782 | Ion_Type1_473 12.187173429 17.142857143 6.722853714 0 # molecule nr 708
|
---|
783 | Ion_Type1_474 12.187173429 17.142857143 5.714285714 0 # molecule nr 709
|
---|
784 | Ion_Type3_234 11.428571429 17.142857143 9.075712571 0 # molecule nr 710
|
---|
785 | Ion_Type1_475 12.187173429 17.142857143 9.579996571 0 # molecule nr 711
|
---|
786 | Ion_Type1_476 12.187173429 17.142857143 8.571428571 0 # molecule nr 712
|
---|
787 | Ion_Type3_235 11.428571429 17.142857143 11.932855429 0 # molecule nr 713
|
---|
788 | Ion_Type1_477 12.187173429 17.142857143 12.437139429 0 # molecule nr 714
|
---|
789 | Ion_Type1_478 12.187173429 17.142857143 11.428571429 0 # molecule nr 715
|
---|
790 | Ion_Type3_236 11.428571429 17.142857143 14.789998286 0 # molecule nr 716
|
---|
791 | Ion_Type1_479 12.187173429 17.142857143 15.294282286 0 # molecule nr 717
|
---|
792 | Ion_Type1_480 12.187173429 17.142857143 14.285714286 0 # molecule nr 718
|
---|
793 | Ion_Type3_237 11.428571429 17.142857143 17.647141143 0 # molecule nr 719
|
---|
794 | Ion_Type1_481 12.187173429 17.142857143 18.151425143 0 # molecule nr 720
|
---|
795 | Ion_Type1_482 12.187173429 17.142857143 17.142857143 0 # molecule nr 721
|
---|
796 | Ion_Type3_238 14.285714286 0.000000000 0.504284000 0 # molecule nr 722
|
---|
797 | Ion_Type1_483 15.044316286 0.000000000 1.008568000 0 # molecule nr 723
|
---|
798 | Ion_Type1_484 15.044316286 0.000000000 0.000000000 0 # molecule nr 724
|
---|
799 | Ion_Type3_239 14.285714286 0.000000000 3.361426857 0 # molecule nr 725
|
---|
800 | Ion_Type1_485 15.044316286 0.000000000 3.865710857 0 # molecule nr 726
|
---|
801 | Ion_Type1_486 15.044316286 0.000000000 2.857142857 0 # molecule nr 727
|
---|
802 | Ion_Type3_240 14.285714286 0.000000000 6.218569714 0 # molecule nr 728
|
---|
803 | Ion_Type1_487 15.044316286 0.000000000 6.722853714 0 # molecule nr 729
|
---|
804 | Ion_Type1_488 15.044316286 0.000000000 5.714285714 0 # molecule nr 730
|
---|
805 | Ion_Type3_241 14.285714286 0.000000000 9.075712571 0 # molecule nr 731
|
---|
806 | Ion_Type1_489 15.044316286 0.000000000 9.579996571 0 # molecule nr 732
|
---|
807 | Ion_Type1_490 15.044316286 0.000000000 8.571428571 0 # molecule nr 733
|
---|
808 | Ion_Type3_242 14.285714286 0.000000000 11.932855429 0 # molecule nr 734
|
---|
809 | Ion_Type1_491 15.044316286 0.000000000 12.437139429 0 # molecule nr 735
|
---|
810 | Ion_Type1_492 15.044316286 0.000000000 11.428571429 0 # molecule nr 736
|
---|
811 | Ion_Type3_243 14.285714286 0.000000000 14.789998286 0 # molecule nr 737
|
---|
812 | Ion_Type1_493 15.044316286 0.000000000 15.294282286 0 # molecule nr 738
|
---|
813 | Ion_Type1_494 15.044316286 0.000000000 14.285714286 0 # molecule nr 739
|
---|
814 | Ion_Type3_244 14.285714286 0.000000000 17.647141143 0 # molecule nr 740
|
---|
815 | Ion_Type1_495 15.044316286 0.000000000 18.151425143 0 # molecule nr 741
|
---|
816 | Ion_Type1_496 15.044316286 0.000000000 17.142857143 0 # molecule nr 742
|
---|
817 | Ion_Type3_245 14.285714286 2.857142857 0.504284000 0 # molecule nr 743
|
---|
818 | Ion_Type1_497 15.044316286 2.857142857 1.008568000 0 # molecule nr 744
|
---|
819 | Ion_Type1_498 15.044316286 2.857142857 0.000000000 0 # molecule nr 745
|
---|
820 | Ion_Type3_246 14.285714286 2.857142857 3.361426857 0 # molecule nr 746
|
---|
821 | Ion_Type1_499 15.044316286 2.857142857 3.865710857 0 # molecule nr 747
|
---|
822 | Ion_Type1_500 15.044316286 2.857142857 2.857142857 0 # molecule nr 748
|
---|
823 | Ion_Type3_247 14.285714286 2.857142857 6.218569714 0 # molecule nr 749
|
---|
824 | Ion_Type1_501 15.044316286 2.857142857 6.722853714 0 # molecule nr 750
|
---|
825 | Ion_Type1_502 15.044316286 2.857142857 5.714285714 0 # molecule nr 751
|
---|
826 | Ion_Type3_248 14.285714286 2.857142857 9.075712571 0 # molecule nr 752
|
---|
827 | Ion_Type1_503 15.044316286 2.857142857 9.579996571 0 # molecule nr 753
|
---|
828 | Ion_Type1_504 15.044316286 2.857142857 8.571428571 0 # molecule nr 754
|
---|
829 | Ion_Type3_249 14.285714286 2.857142857 11.932855429 0 # molecule nr 755
|
---|
830 | Ion_Type1_505 15.044316286 2.857142857 12.437139429 0 # molecule nr 756
|
---|
831 | Ion_Type1_506 15.044316286 2.857142857 11.428571429 0 # molecule nr 757
|
---|
832 | Ion_Type3_250 14.285714286 2.857142857 14.789998286 0 # molecule nr 758
|
---|
833 | Ion_Type1_507 15.044316286 2.857142857 15.294282286 0 # molecule nr 759
|
---|
834 | Ion_Type1_508 15.044316286 2.857142857 14.285714286 0 # molecule nr 760
|
---|
835 | Ion_Type3_251 14.285714286 2.857142857 17.647141143 0 # molecule nr 761
|
---|
836 | Ion_Type1_509 15.044316286 2.857142857 18.151425143 0 # molecule nr 762
|
---|
837 | Ion_Type1_510 15.044316286 2.857142857 17.142857143 0 # molecule nr 763
|
---|
838 | Ion_Type3_252 14.285714286 5.714285714 0.504284000 0 # molecule nr 764
|
---|
839 | Ion_Type1_511 15.044316286 5.714285714 1.008568000 0 # molecule nr 765
|
---|
840 | Ion_Type1_512 15.044316286 5.714285714 0.000000000 0 # molecule nr 766
|
---|
841 | Ion_Type3_253 14.285714286 5.714285714 3.361426857 0 # molecule nr 767
|
---|
842 | Ion_Type1_513 15.044316286 5.714285714 3.865710857 0 # molecule nr 768
|
---|
843 | Ion_Type1_514 15.044316286 5.714285714 2.857142857 0 # molecule nr 769
|
---|
844 | Ion_Type3_254 14.285714286 5.714285714 6.218569714 0 # molecule nr 770
|
---|
845 | Ion_Type1_515 15.044316286 5.714285714 6.722853714 0 # molecule nr 771
|
---|
846 | Ion_Type1_516 15.044316286 5.714285714 5.714285714 0 # molecule nr 772
|
---|
847 | Ion_Type3_255 14.285714286 5.714285714 9.075712571 0 # molecule nr 773
|
---|
848 | Ion_Type1_517 15.044316286 5.714285714 9.579996571 0 # molecule nr 774
|
---|
849 | Ion_Type1_518 15.044316286 5.714285714 8.571428571 0 # molecule nr 775
|
---|
850 | Ion_Type3_256 14.285714286 5.714285714 11.932855429 0 # molecule nr 776
|
---|
851 | Ion_Type1_519 15.044316286 5.714285714 12.437139429 0 # molecule nr 777
|
---|
852 | Ion_Type1_520 15.044316286 5.714285714 11.428571429 0 # molecule nr 778
|
---|
853 | Ion_Type3_257 14.285714286 5.714285714 14.789998286 0 # molecule nr 779
|
---|
854 | Ion_Type1_521 15.044316286 5.714285714 15.294282286 0 # molecule nr 780
|
---|
855 | Ion_Type1_522 15.044316286 5.714285714 14.285714286 0 # molecule nr 781
|
---|
856 | Ion_Type3_258 14.285714286 5.714285714 17.647141143 0 # molecule nr 782
|
---|
857 | Ion_Type1_523 15.044316286 5.714285714 18.151425143 0 # molecule nr 783
|
---|
858 | Ion_Type1_524 15.044316286 5.714285714 17.142857143 0 # molecule nr 784
|
---|
859 | Ion_Type3_259 14.285714286 8.571428571 0.504284000 0 # molecule nr 785
|
---|
860 | Ion_Type1_525 15.044316286 8.571428571 1.008568000 0 # molecule nr 786
|
---|
861 | Ion_Type1_526 15.044316286 8.571428571 0.000000000 0 # molecule nr 787
|
---|
862 | Ion_Type3_260 14.285714286 8.571428571 3.361426857 0 # molecule nr 788
|
---|
863 | Ion_Type1_527 15.044316286 8.571428571 3.865710857 0 # molecule nr 789
|
---|
864 | Ion_Type1_528 15.044316286 8.571428571 2.857142857 0 # molecule nr 790
|
---|
865 | Ion_Type3_261 14.285714286 8.571428571 6.218569714 0 # molecule nr 791
|
---|
866 | Ion_Type1_529 15.044316286 8.571428571 6.722853714 0 # molecule nr 792
|
---|
867 | Ion_Type1_530 15.044316286 8.571428571 5.714285714 0 # molecule nr 793
|
---|
868 | Ion_Type3_262 14.285714286 8.571428571 9.075712571 0 # molecule nr 794
|
---|
869 | Ion_Type1_531 15.044316286 8.571428571 9.579996571 0 # molecule nr 795
|
---|
870 | Ion_Type1_532 15.044316286 8.571428571 8.571428571 0 # molecule nr 796
|
---|
871 | Ion_Type3_263 14.285714286 8.571428571 11.932855429 0 # molecule nr 797
|
---|
872 | Ion_Type1_533 15.044316286 8.571428571 12.437139429 0 # molecule nr 798
|
---|
873 | Ion_Type1_534 15.044316286 8.571428571 11.428571429 0 # molecule nr 799
|
---|
874 | Ion_Type3_264 14.285714286 8.571428571 14.789998286 0 # molecule nr 800
|
---|
875 | Ion_Type1_535 15.044316286 8.571428571 15.294282286 0 # molecule nr 801
|
---|
876 | Ion_Type1_536 15.044316286 8.571428571 14.285714286 0 # molecule nr 802
|
---|
877 | Ion_Type3_265 14.285714286 8.571428571 17.647141143 0 # molecule nr 803
|
---|
878 | Ion_Type1_537 15.044316286 8.571428571 18.151425143 0 # molecule nr 804
|
---|
879 | Ion_Type1_538 15.044316286 8.571428571 17.142857143 0 # molecule nr 805
|
---|
880 | Ion_Type3_266 14.285714286 11.428571429 0.504284000 0 # molecule nr 806
|
---|
881 | Ion_Type1_539 15.044316286 11.428571429 1.008568000 0 # molecule nr 807
|
---|
882 | Ion_Type1_540 15.044316286 11.428571429 0.000000000 0 # molecule nr 808
|
---|
883 | Ion_Type3_267 14.285714286 11.428571429 3.361426857 0 # molecule nr 809
|
---|
884 | Ion_Type1_541 15.044316286 11.428571429 3.865710857 0 # molecule nr 810
|
---|
885 | Ion_Type1_542 15.044316286 11.428571429 2.857142857 0 # molecule nr 811
|
---|
886 | Ion_Type3_268 14.285714286 11.428571429 6.218569714 0 # molecule nr 812
|
---|
887 | Ion_Type1_543 15.044316286 11.428571429 6.722853714 0 # molecule nr 813
|
---|
888 | Ion_Type1_544 15.044316286 11.428571429 5.714285714 0 # molecule nr 814
|
---|
889 | Ion_Type3_269 14.285714286 11.428571429 9.075712571 0 # molecule nr 815
|
---|
890 | Ion_Type1_545 15.044316286 11.428571429 9.579996571 0 # molecule nr 816
|
---|
891 | Ion_Type1_546 15.044316286 11.428571429 8.571428571 0 # molecule nr 817
|
---|
892 | Ion_Type3_270 14.285714286 11.428571429 11.932855429 0 # molecule nr 818
|
---|
893 | Ion_Type1_547 15.044316286 11.428571429 12.437139429 0 # molecule nr 819
|
---|
894 | Ion_Type1_548 15.044316286 11.428571429 11.428571429 0 # molecule nr 820
|
---|
895 | Ion_Type3_271 14.285714286 11.428571429 14.789998286 0 # molecule nr 821
|
---|
896 | Ion_Type1_549 15.044316286 11.428571429 15.294282286 0 # molecule nr 822
|
---|
897 | Ion_Type1_550 15.044316286 11.428571429 14.285714286 0 # molecule nr 823
|
---|
898 | Ion_Type3_272 14.285714286 11.428571429 17.647141143 0 # molecule nr 824
|
---|
899 | Ion_Type1_551 15.044316286 11.428571429 18.151425143 0 # molecule nr 825
|
---|
900 | Ion_Type1_552 15.044316286 11.428571429 17.142857143 0 # molecule nr 826
|
---|
901 | Ion_Type3_273 14.285714286 14.285714286 0.504284000 0 # molecule nr 827
|
---|
902 | Ion_Type1_553 15.044316286 14.285714286 1.008568000 0 # molecule nr 828
|
---|
903 | Ion_Type1_554 15.044316286 14.285714286 0.000000000 0 # molecule nr 829
|
---|
904 | Ion_Type3_274 14.285714286 14.285714286 3.361426857 0 # molecule nr 830
|
---|
905 | Ion_Type1_555 15.044316286 14.285714286 3.865710857 0 # molecule nr 831
|
---|
906 | Ion_Type1_556 15.044316286 14.285714286 2.857142857 0 # molecule nr 832
|
---|
907 | Ion_Type3_275 14.285714286 14.285714286 6.218569714 0 # molecule nr 833
|
---|
908 | Ion_Type1_557 15.044316286 14.285714286 6.722853714 0 # molecule nr 834
|
---|
909 | Ion_Type1_558 15.044316286 14.285714286 5.714285714 0 # molecule nr 835
|
---|
910 | Ion_Type3_276 14.285714286 14.285714286 9.075712571 0 # molecule nr 836
|
---|
911 | Ion_Type1_559 15.044316286 14.285714286 9.579996571 0 # molecule nr 837
|
---|
912 | Ion_Type1_560 15.044316286 14.285714286 8.571428571 0 # molecule nr 838
|
---|
913 | Ion_Type3_277 14.285714286 14.285714286 11.932855429 0 # molecule nr 839
|
---|
914 | Ion_Type1_561 15.044316286 14.285714286 12.437139429 0 # molecule nr 840
|
---|
915 | Ion_Type1_562 15.044316286 14.285714286 11.428571429 0 # molecule nr 841
|
---|
916 | Ion_Type3_278 14.285714286 14.285714286 14.789998286 0 # molecule nr 842
|
---|
917 | Ion_Type1_563 15.044316286 14.285714286 15.294282286 0 # molecule nr 843
|
---|
918 | Ion_Type1_564 15.044316286 14.285714286 14.285714286 0 # molecule nr 844
|
---|
919 | Ion_Type3_279 14.285714286 14.285714286 17.647141143 0 # molecule nr 845
|
---|
920 | Ion_Type1_565 15.044316286 14.285714286 18.151425143 0 # molecule nr 846
|
---|
921 | Ion_Type1_566 15.044316286 14.285714286 17.142857143 0 # molecule nr 847
|
---|
922 | Ion_Type3_280 14.285714286 17.142857143 0.504284000 0 # molecule nr 848
|
---|
923 | Ion_Type1_567 15.044316286 17.142857143 1.008568000 0 # molecule nr 849
|
---|
924 | Ion_Type1_568 15.044316286 17.142857143 0.000000000 0 # molecule nr 850
|
---|
925 | Ion_Type3_281 14.285714286 17.142857143 3.361426857 0 # molecule nr 851
|
---|
926 | Ion_Type1_569 15.044316286 17.142857143 3.865710857 0 # molecule nr 852
|
---|
927 | Ion_Type1_570 15.044316286 17.142857143 2.857142857 0 # molecule nr 853
|
---|
928 | Ion_Type3_282 14.285714286 17.142857143 6.218569714 0 # molecule nr 854
|
---|
929 | Ion_Type1_571 15.044316286 17.142857143 6.722853714 0 # molecule nr 855
|
---|
930 | Ion_Type1_572 15.044316286 17.142857143 5.714285714 0 # molecule nr 856
|
---|
931 | Ion_Type3_283 14.285714286 17.142857143 9.075712571 0 # molecule nr 857
|
---|
932 | Ion_Type1_573 15.044316286 17.142857143 9.579996571 0 # molecule nr 858
|
---|
933 | Ion_Type1_574 15.044316286 17.142857143 8.571428571 0 # molecule nr 859
|
---|
934 | Ion_Type3_284 14.285714286 17.142857143 11.932855429 0 # molecule nr 860
|
---|
935 | Ion_Type1_575 15.044316286 17.142857143 12.437139429 0 # molecule nr 861
|
---|
936 | Ion_Type1_576 15.044316286 17.142857143 11.428571429 0 # molecule nr 862
|
---|
937 | Ion_Type3_285 14.285714286 17.142857143 14.789998286 0 # molecule nr 863
|
---|
938 | Ion_Type1_577 15.044316286 17.142857143 15.294282286 0 # molecule nr 864
|
---|
939 | Ion_Type1_578 15.044316286 17.142857143 14.285714286 0 # molecule nr 865
|
---|
940 | Ion_Type3_286 14.285714286 17.142857143 17.647141143 0 # molecule nr 866
|
---|
941 | Ion_Type1_579 15.044316286 17.142857143 18.151425143 0 # molecule nr 867
|
---|
942 | Ion_Type1_580 15.044316286 17.142857143 17.142857143 0 # molecule nr 868
|
---|
943 | Ion_Type3_287 17.142857143 0.000000000 0.504284000 0 # molecule nr 869
|
---|
944 | Ion_Type1_581 17.901459143 0.000000000 1.008568000 0 # molecule nr 870
|
---|
945 | Ion_Type1_582 17.901459143 0.000000000 0.000000000 0 # molecule nr 871
|
---|
946 | Ion_Type3_288 17.142857143 0.000000000 3.361426857 0 # molecule nr 872
|
---|
947 | Ion_Type1_583 17.901459143 0.000000000 3.865710857 0 # molecule nr 873
|
---|
948 | Ion_Type1_584 17.901459143 0.000000000 2.857142857 0 # molecule nr 874
|
---|
949 | Ion_Type3_289 17.142857143 0.000000000 6.218569714 0 # molecule nr 875
|
---|
950 | Ion_Type1_585 17.901459143 0.000000000 6.722853714 0 # molecule nr 876
|
---|
951 | Ion_Type1_586 17.901459143 0.000000000 5.714285714 0 # molecule nr 877
|
---|
952 | Ion_Type3_290 17.142857143 0.000000000 9.075712571 0 # molecule nr 878
|
---|
953 | Ion_Type1_587 17.901459143 0.000000000 9.579996571 0 # molecule nr 879
|
---|
954 | Ion_Type1_588 17.901459143 0.000000000 8.571428571 0 # molecule nr 880
|
---|
955 | Ion_Type3_291 17.142857143 0.000000000 11.932855429 0 # molecule nr 881
|
---|
956 | Ion_Type1_589 17.901459143 0.000000000 12.437139429 0 # molecule nr 882
|
---|
957 | Ion_Type1_590 17.901459143 0.000000000 11.428571429 0 # molecule nr 883
|
---|
958 | Ion_Type3_292 17.142857143 0.000000000 14.789998286 0 # molecule nr 884
|
---|
959 | Ion_Type1_591 17.901459143 0.000000000 15.294282286 0 # molecule nr 885
|
---|
960 | Ion_Type1_592 17.901459143 0.000000000 14.285714286 0 # molecule nr 886
|
---|
961 | Ion_Type3_293 17.142857143 0.000000000 17.647141143 0 # molecule nr 887
|
---|
962 | Ion_Type1_593 17.901459143 0.000000000 18.151425143 0 # molecule nr 888
|
---|
963 | Ion_Type1_594 17.901459143 0.000000000 17.142857143 0 # molecule nr 889
|
---|
964 | Ion_Type3_294 17.142857143 2.857142857 0.504284000 0 # molecule nr 890
|
---|
965 | Ion_Type1_595 17.901459143 2.857142857 1.008568000 0 # molecule nr 891
|
---|
966 | Ion_Type1_596 17.901459143 2.857142857 0.000000000 0 # molecule nr 892
|
---|
967 | Ion_Type3_295 17.142857143 2.857142857 3.361426857 0 # molecule nr 893
|
---|
968 | Ion_Type1_597 17.901459143 2.857142857 3.865710857 0 # molecule nr 894
|
---|
969 | Ion_Type1_598 17.901459143 2.857142857 2.857142857 0 # molecule nr 895
|
---|
970 | Ion_Type3_296 17.142857143 2.857142857 6.218569714 0 # molecule nr 896
|
---|
971 | Ion_Type1_599 17.901459143 2.857142857 6.722853714 0 # molecule nr 897
|
---|
972 | Ion_Type1_600 17.901459143 2.857142857 5.714285714 0 # molecule nr 898
|
---|
973 | Ion_Type3_297 17.142857143 2.857142857 9.075712571 0 # molecule nr 899
|
---|
974 | Ion_Type1_601 17.901459143 2.857142857 9.579996571 0 # molecule nr 900
|
---|
975 | Ion_Type1_602 17.901459143 2.857142857 8.571428571 0 # molecule nr 901
|
---|
976 | Ion_Type3_298 17.142857143 2.857142857 11.932855429 0 # molecule nr 902
|
---|
977 | Ion_Type1_603 17.901459143 2.857142857 12.437139429 0 # molecule nr 903
|
---|
978 | Ion_Type1_604 17.901459143 2.857142857 11.428571429 0 # molecule nr 904
|
---|
979 | Ion_Type3_299 17.142857143 2.857142857 14.789998286 0 # molecule nr 905
|
---|
980 | Ion_Type1_605 17.901459143 2.857142857 15.294282286 0 # molecule nr 906
|
---|
981 | Ion_Type1_606 17.901459143 2.857142857 14.285714286 0 # molecule nr 907
|
---|
982 | Ion_Type3_300 17.142857143 2.857142857 17.647141143 0 # molecule nr 908
|
---|
983 | Ion_Type1_607 17.901459143 2.857142857 18.151425143 0 # molecule nr 909
|
---|
984 | Ion_Type1_608 17.901459143 2.857142857 17.142857143 0 # molecule nr 910
|
---|
985 | Ion_Type3_301 17.142857143 5.714285714 0.504284000 0 # molecule nr 911
|
---|
986 | Ion_Type1_609 17.901459143 5.714285714 1.008568000 0 # molecule nr 912
|
---|
987 | Ion_Type1_610 17.901459143 5.714285714 0.000000000 0 # molecule nr 913
|
---|
988 | Ion_Type3_302 17.142857143 5.714285714 3.361426857 0 # molecule nr 914
|
---|
989 | Ion_Type1_611 17.901459143 5.714285714 3.865710857 0 # molecule nr 915
|
---|
990 | Ion_Type1_612 17.901459143 5.714285714 2.857142857 0 # molecule nr 916
|
---|
991 | Ion_Type3_303 17.142857143 5.714285714 6.218569714 0 # molecule nr 917
|
---|
992 | Ion_Type1_613 17.901459143 5.714285714 6.722853714 0 # molecule nr 918
|
---|
993 | Ion_Type1_614 17.901459143 5.714285714 5.714285714 0 # molecule nr 919
|
---|
994 | Ion_Type3_304 17.142857143 5.714285714 9.075712571 0 # molecule nr 920
|
---|
995 | Ion_Type1_615 17.901459143 5.714285714 9.579996571 0 # molecule nr 921
|
---|
996 | Ion_Type1_616 17.901459143 5.714285714 8.571428571 0 # molecule nr 922
|
---|
997 | Ion_Type3_305 17.142857143 5.714285714 11.932855429 0 # molecule nr 923
|
---|
998 | Ion_Type1_617 17.901459143 5.714285714 12.437139429 0 # molecule nr 924
|
---|
999 | Ion_Type1_618 17.901459143 5.714285714 11.428571429 0 # molecule nr 925
|
---|
1000 | Ion_Type3_306 17.142857143 5.714285714 14.789998286 0 # molecule nr 926
|
---|
1001 | Ion_Type1_619 17.901459143 5.714285714 15.294282286 0 # molecule nr 927
|
---|
1002 | Ion_Type1_620 17.901459143 5.714285714 14.285714286 0 # molecule nr 928
|
---|
1003 | Ion_Type3_307 17.142857143 5.714285714 17.647141143 0 # molecule nr 929
|
---|
1004 | Ion_Type1_621 17.901459143 5.714285714 18.151425143 0 # molecule nr 930
|
---|
1005 | Ion_Type1_622 17.901459143 5.714285714 17.142857143 0 # molecule nr 931
|
---|
1006 | Ion_Type3_308 17.142857143 8.571428571 0.504284000 0 # molecule nr 932
|
---|
1007 | Ion_Type1_623 17.901459143 8.571428571 1.008568000 0 # molecule nr 933
|
---|
1008 | Ion_Type1_624 17.901459143 8.571428571 0.000000000 0 # molecule nr 934
|
---|
1009 | Ion_Type3_309 17.142857143 8.571428571 3.361426857 0 # molecule nr 935
|
---|
1010 | Ion_Type1_625 17.901459143 8.571428571 3.865710857 0 # molecule nr 936
|
---|
1011 | Ion_Type1_626 17.901459143 8.571428571 2.857142857 0 # molecule nr 937
|
---|
1012 | Ion_Type3_310 17.142857143 8.571428571 6.218569714 0 # molecule nr 938
|
---|
1013 | Ion_Type1_627 17.901459143 8.571428571 6.722853714 0 # molecule nr 939
|
---|
1014 | Ion_Type1_628 17.901459143 8.571428571 5.714285714 0 # molecule nr 940
|
---|
1015 | Ion_Type3_311 17.142857143 8.571428571 9.075712571 0 # molecule nr 941
|
---|
1016 | Ion_Type1_629 17.901459143 8.571428571 9.579996571 0 # molecule nr 942
|
---|
1017 | Ion_Type1_630 17.901459143 8.571428571 8.571428571 0 # molecule nr 943
|
---|
1018 | Ion_Type3_312 17.142857143 8.571428571 11.932855429 0 # molecule nr 944
|
---|
1019 | Ion_Type1_631 17.901459143 8.571428571 12.437139429 0 # molecule nr 945
|
---|
1020 | Ion_Type1_632 17.901459143 8.571428571 11.428571429 0 # molecule nr 946
|
---|
1021 | Ion_Type3_313 17.142857143 8.571428571 14.789998286 0 # molecule nr 947
|
---|
1022 | Ion_Type1_633 17.901459143 8.571428571 15.294282286 0 # molecule nr 948
|
---|
1023 | Ion_Type1_634 17.901459143 8.571428571 14.285714286 0 # molecule nr 949
|
---|
1024 | Ion_Type3_314 17.142857143 8.571428571 17.647141143 0 # molecule nr 950
|
---|
1025 | Ion_Type1_635 17.901459143 8.571428571 18.151425143 0 # molecule nr 951
|
---|
1026 | Ion_Type1_636 17.901459143 8.571428571 17.142857143 0 # molecule nr 952
|
---|
1027 | Ion_Type3_315 17.142857143 11.428571429 0.504284000 0 # molecule nr 953
|
---|
1028 | Ion_Type1_637 17.901459143 11.428571429 1.008568000 0 # molecule nr 954
|
---|
1029 | Ion_Type1_638 17.901459143 11.428571429 0.000000000 0 # molecule nr 955
|
---|
1030 | Ion_Type3_316 17.142857143 11.428571429 3.361426857 0 # molecule nr 956
|
---|
1031 | Ion_Type1_639 17.901459143 11.428571429 3.865710857 0 # molecule nr 957
|
---|
1032 | Ion_Type1_640 17.901459143 11.428571429 2.857142857 0 # molecule nr 958
|
---|
1033 | Ion_Type3_317 17.142857143 11.428571429 6.218569714 0 # molecule nr 959
|
---|
1034 | Ion_Type1_641 17.901459143 11.428571429 6.722853714 0 # molecule nr 960
|
---|
1035 | Ion_Type1_642 17.901459143 11.428571429 5.714285714 0 # molecule nr 961
|
---|
1036 | Ion_Type3_318 17.142857143 11.428571429 9.075712571 0 # molecule nr 962
|
---|
1037 | Ion_Type1_643 17.901459143 11.428571429 9.579996571 0 # molecule nr 963
|
---|
1038 | Ion_Type1_644 17.901459143 11.428571429 8.571428571 0 # molecule nr 964
|
---|
1039 | Ion_Type3_319 17.142857143 11.428571429 11.932855429 0 # molecule nr 965
|
---|
1040 | Ion_Type1_645 17.901459143 11.428571429 12.437139429 0 # molecule nr 966
|
---|
1041 | Ion_Type1_646 17.901459143 11.428571429 11.428571429 0 # molecule nr 967
|
---|
1042 | Ion_Type3_320 17.142857143 11.428571429 14.789998286 0 # molecule nr 968
|
---|
1043 | Ion_Type1_647 17.901459143 11.428571429 15.294282286 0 # molecule nr 969
|
---|
1044 | Ion_Type1_648 17.901459143 11.428571429 14.285714286 0 # molecule nr 970
|
---|
1045 | Ion_Type3_321 17.142857143 11.428571429 17.647141143 0 # molecule nr 971
|
---|
1046 | Ion_Type1_649 17.901459143 11.428571429 18.151425143 0 # molecule nr 972
|
---|
1047 | Ion_Type1_650 17.901459143 11.428571429 17.142857143 0 # molecule nr 973
|
---|
1048 | Ion_Type3_322 17.142857143 14.285714286 0.504284000 0 # molecule nr 974
|
---|
1049 | Ion_Type1_651 17.901459143 14.285714286 1.008568000 0 # molecule nr 975
|
---|
1050 | Ion_Type1_652 17.901459143 14.285714286 0.000000000 0 # molecule nr 976
|
---|
1051 | Ion_Type3_323 17.142857143 14.285714286 3.361426857 0 # molecule nr 977
|
---|
1052 | Ion_Type1_653 17.901459143 14.285714286 3.865710857 0 # molecule nr 978
|
---|
1053 | Ion_Type1_654 17.901459143 14.285714286 2.857142857 0 # molecule nr 979
|
---|
1054 | Ion_Type3_324 17.142857143 14.285714286 6.218569714 0 # molecule nr 980
|
---|
1055 | Ion_Type1_655 17.901459143 14.285714286 6.722853714 0 # molecule nr 981
|
---|
1056 | Ion_Type1_656 17.901459143 14.285714286 5.714285714 0 # molecule nr 982
|
---|
1057 | Ion_Type3_325 17.142857143 14.285714286 9.075712571 0 # molecule nr 983
|
---|
1058 | Ion_Type1_657 17.901459143 14.285714286 9.579996571 0 # molecule nr 984
|
---|
1059 | Ion_Type1_658 17.901459143 14.285714286 8.571428571 0 # molecule nr 985
|
---|
1060 | Ion_Type3_326 17.142857143 14.285714286 11.932855429 0 # molecule nr 986
|
---|
1061 | Ion_Type1_659 17.901459143 14.285714286 12.437139429 0 # molecule nr 987
|
---|
1062 | Ion_Type1_660 17.901459143 14.285714286 11.428571429 0 # molecule nr 988
|
---|
1063 | Ion_Type3_327 17.142857143 14.285714286 14.789998286 0 # molecule nr 989
|
---|
1064 | Ion_Type1_661 17.901459143 14.285714286 15.294282286 0 # molecule nr 990
|
---|
1065 | Ion_Type1_662 17.901459143 14.285714286 14.285714286 0 # molecule nr 991
|
---|
1066 | Ion_Type3_328 17.142857143 14.285714286 17.647141143 0 # molecule nr 992
|
---|
1067 | Ion_Type1_663 17.901459143 14.285714286 18.151425143 0 # molecule nr 993
|
---|
1068 | Ion_Type1_664 17.901459143 14.285714286 17.142857143 0 # molecule nr 994
|
---|
1069 | Ion_Type3_329 17.142857143 17.142857143 0.504284000 0 # molecule nr 995
|
---|
1070 | Ion_Type1_665 17.901459143 17.142857143 1.008568000 0 # molecule nr 996
|
---|
1071 | Ion_Type1_666 17.901459143 17.142857143 0.000000000 0 # molecule nr 997
|
---|
1072 | Ion_Type3_330 17.142857143 17.142857143 3.361426857 0 # molecule nr 998
|
---|
1073 | Ion_Type1_667 17.901459143 17.142857143 3.865710857 0 # molecule nr 999
|
---|
1074 | Ion_Type1_668 17.901459143 17.142857143 2.857142857 0 # molecule nr 1000
|
---|
1075 | Ion_Type3_331 17.142857143 17.142857143 6.218569714 0 # molecule nr 1001
|
---|
1076 | Ion_Type1_669 17.901459143 17.142857143 6.722853714 0 # molecule nr 1002
|
---|
1077 | Ion_Type1_670 17.901459143 17.142857143 5.714285714 0 # molecule nr 1003
|
---|
1078 | Ion_Type3_332 17.142857143 17.142857143 9.075712571 0 # molecule nr 1004
|
---|
1079 | Ion_Type1_671 17.901459143 17.142857143 9.579996571 0 # molecule nr 1005
|
---|
1080 | Ion_Type1_672 17.901459143 17.142857143 8.571428571 0 # molecule nr 1006
|
---|
1081 | Ion_Type3_333 17.142857143 17.142857143 11.932855429 0 # molecule nr 1007
|
---|
1082 | Ion_Type1_673 17.901459143 17.142857143 12.437139429 0 # molecule nr 1008
|
---|
1083 | Ion_Type1_674 17.901459143 17.142857143 11.428571429 0 # molecule nr 1009
|
---|
1084 | Ion_Type3_334 17.142857143 17.142857143 14.789998286 0 # molecule nr 1010
|
---|
1085 | Ion_Type1_675 17.901459143 17.142857143 15.294282286 0 # molecule nr 1011
|
---|
1086 | Ion_Type1_676 17.901459143 17.142857143 14.285714286 0 # molecule nr 1012
|
---|
1087 | Ion_Type3_335 17.142857143 17.142857143 17.647141143 0 # molecule nr 1013
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1088 | Ion_Type1_677 17.901459143 17.142857143 18.151425143 0 # molecule nr 1014
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1089 | Ion_Type1_678 17.901459143 17.142857143 17.142857143 0 # molecule nr 1015
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