Structure_opt_PMDABAPP_6_optPBE-vdw     
           1
    16.316424    0.000000    0.000000
     0.000000   16.316424    0.000000
     0.000000    0.000000   16.316424
   C    H    N    O 
   222   146    12    36
Direct configuration=     1
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Direct configuration=     8
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Direct configuration=     9
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Direct configuration=    10
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Direct configuration=    11
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Direct configuration=    16
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Direct configuration=    21
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Direct configuration=    22
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Direct configuration=    27
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Direct configuration=    28
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Direct configuration=    29
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Direct configuration=    31
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Direct configuration=    32
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Direct configuration=    33
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Direct configuration=    43
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Direct configuration=    44
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Direct configuration=    53
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Direct configuration=    55
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Direct configuration=    87
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Direct configuration=    98
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Direct configuration=   100
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Direct configuration=   103
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Direct configuration=   104
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Direct configuration=   108
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Direct configuration=   109
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Direct configuration=   110
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Direct configuration=   115
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Direct configuration=   116
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Direct configuration=   117
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Direct configuration=   118
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Direct configuration=   119
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Direct configuration=   124
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Direct configuration=   126
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Direct configuration=   127
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Direct configuration=   128
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Direct configuration=   129
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Direct configuration=   130
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Direct configuration=   135
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Direct configuration=   137
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Direct configuration=   139
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Direct configuration=   140
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Direct configuration=   141
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Direct configuration=   143
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Direct configuration=   145
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Direct configuration=   147
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Direct configuration=   148
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Direct configuration=   149
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Direct configuration=   150
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Direct configuration=   151
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Direct configuration=   152
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Direct configuration=   157
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Direct configuration=   161
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Direct configuration=   162
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Direct configuration=   163
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Direct configuration=   170
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Direct configuration=   171
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Direct configuration=   172
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Direct configuration=   173
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Direct configuration=   181
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Direct configuration=   182
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Direct configuration=   183
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Direct configuration=   184
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Direct configuration=   187
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Direct configuration=   188
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Direct configuration=   190
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Direct configuration=   191
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Direct configuration=   192
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Direct configuration=   193
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Direct configuration=   194
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   0.85251802  0.38813701  0.21537524
Direct configuration=   195
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   0.58801164  0.57795836  0.68081310
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Direct configuration=   199
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Direct configuration=   200
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Direct configuration=   201
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Direct configuration=   202
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Direct configuration=   203
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Direct configuration=   204
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Direct configuration=   205
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Direct configuration=   206
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Direct configuration=   208
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Direct configuration=   209
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Direct configuration=   212
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Direct configuration=   213
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Direct configuration=   215
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Direct configuration=   216
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Direct configuration=   223
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Direct configuration=   224
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Direct configuration=   225
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Direct configuration=   226
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Direct configuration=   227
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Direct configuration=   235
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Direct configuration=   236
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Direct configuration=   237
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Direct configuration=   238
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Direct configuration=   243
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Direct configuration=   244
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Direct configuration=   246
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Direct configuration=   248
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Direct configuration=   249
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Direct configuration=   250
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Direct configuration=   253
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Direct configuration=   258
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Direct configuration=   259
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Direct configuration=   260
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