No title                                
           1
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     0.000000   16.653635    0.000000
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No title                                
           1
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     0.032091   16.978391   -0.273842
    -0.002710   -0.273842   16.918559
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No title                                
           1
    16.704262    0.006409   -0.000541
     0.006409   16.718490   -0.054687
    -0.000541   -0.054687   16.706542
   C    H    N    O 
   245   170    10    40
Direct configuration=     3
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No title                                
           1
    16.730518    0.009732   -0.000822
     0.009732   16.752124   -0.083048
    -0.000822   -0.083048   16.733979
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.767992    0.014476   -0.001223
     0.014476   16.800131   -0.123529
    -0.001223   -0.123529   16.773141
   C    H    N    O 
   245   170    10    40
Direct configuration=     5
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No title                                
           1
    17.009635    0.052651    0.063100
     0.052164   17.119491   -0.379710
     0.063061   -0.379793   17.033192
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.859708    0.028965    0.023191
     0.028781   16.921344   -0.220762
     0.023176   -0.220793   16.871843
   C    H    N    O 
   245   170    10    40
Direct configuration=     7
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No title                                
           1
    17.053171    0.070117    0.096262
     0.069374   17.147654   -0.443406
     0.096117   -0.443042   17.083891
   C    H    N    O 
   245   170    10    40
Direct configuration=     8
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No title                                
           1
    16.935675    0.045124    0.051884
     0.044720   17.010209   -0.308188
     0.051818   -0.308064   16.955108
   C    H    N    O 
   245   170    10    40
Direct configuration=     9
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No title                                
           1
    16.948934    0.060932    0.082826
     0.060302   17.069163   -0.435303
     0.082763   -0.435137   16.995462
   C    H    N    O 
   245   170    10    40
Direct configuration=    10
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No title                                
           1
    16.945844    0.057248    0.075614
     0.056671   17.055423   -0.405677
     0.075551   -0.405521   16.986057
   C    H    N    O 
   245   170    10    40
Direct configuration=    11
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No title                                
           1
    16.950257    0.057108    0.110377
     0.055895   17.103004   -0.482646
     0.110547   -0.482721   17.015764
   C    H    N    O 
   245   170    10    40
Direct configuration=    12
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No title                                
           1
    16.948358    0.057168    0.095412
     0.056229   17.082522   -0.449513
     0.095482   -0.449489   17.002976
   C    H    N    O 
   245   170    10    40
Direct configuration=    13
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No title                                
           1
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     0.056552   17.158204   -0.500657
     0.136550   -0.500665   17.073463
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No title                                
           1
    16.971550    0.058140    0.126840
     0.056476   17.140503   -0.488695
     0.126945   -0.488695   17.056977
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.990566    0.050914    0.166891
     0.048133   17.221520   -0.531772
     0.167003   -0.531430   17.149440
   C    H    N    O 
   245   170    10    40
Direct configuration=    16
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No title                                
           1
    16.986112    0.052606    0.157510
     0.050087   17.202543   -0.521682
     0.157620   -0.521420   17.127782
   C    H    N    O 
   245   170    10    40
Direct configuration=    17
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No title                                
           1
    17.000408    0.036046    0.197582
     0.032293   17.278292   -0.564850
     0.198086   -0.564639   17.204880
   C    H    N    O 
   245   170    10    40
Direct configuration=    18
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No title                                
           1
    16.997004    0.039988    0.188042
     0.036529   17.260258   -0.554573
     0.188452   -0.554350   17.186525
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.016855    0.028682    0.231322
     0.023996   17.324236   -0.596909
     0.232275   -0.596962   17.243398
   C    H    N    O 
   245   170    10    40
Direct configuration=    20
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No title                                
           1
    17.014564    0.029987    0.226329
     0.025442   17.316855   -0.592024
     0.227219   -0.592046   17.236836
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.019510    0.020780    0.271560
     0.015091   17.355639   -0.641206
     0.272972   -0.641136   17.277573
   C    H    N    O 
   245   170    10    40
Direct configuration=    22
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No title                                
           1
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     0.015110   17.355568   -0.641116
     0.272889   -0.641047   17.277499
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.009948    0.009818    0.318181
     0.002977   17.365396   -0.693871
     0.320365   -0.693558   17.293779
   C    H    N    O 
   245   170    10    40
Direct configuration=    24
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No title                                
           1
    17.010482    0.010431    0.315572
     0.003654   17.364847   -0.690925
     0.317713   -0.690625   17.292869
   C    H    N    O 
   245   170    10    40
Direct configuration=    25
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No title                                
           1
    17.010367    0.007376    0.356198
    -0.000374   17.361935   -0.730771
     0.359077   -0.730098   17.297280
   C    H    N    O 
   245   170    10    40
Direct configuration=    26
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No title                                
           1
    17.010345    0.006777    0.364167
    -0.001164   17.361364   -0.738587
     0.367191   -0.737841   17.298145
   C    H    N    O 
   245   170    10    40
Direct configuration=    27
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No title                                
           1
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    -0.001638   17.356951   -0.769453
     0.402918   -0.768088   17.305819
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.021726    0.007316    0.413833
    -0.001834   17.355125   -0.782229
     0.417705   -0.780607   17.308995
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.026421    0.001560    0.443840
    -0.008494   17.350325   -0.806341
     0.448442   -0.804289   17.315814
   C    H    N    O 
   245   170    10    40
Direct configuration=    30
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No title                                
           1
    17.026914    0.000955    0.446991
    -0.009194   17.349821   -0.808873
     0.451669   -0.806776   17.316530
   C    H    N    O 
   245   170    10    40
Direct configuration=    31
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No title                                
           1
    17.027315   -0.003327    0.462382
    -0.014060   17.334126   -0.817546
     0.467538   -0.814825   17.316453
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.027477   -0.005051    0.468578
    -0.016019   17.327807   -0.821038
     0.473926   -0.818065   17.316422
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.023987   -0.006912    0.477975
    -0.018234   17.303278   -0.825961
     0.483534   -0.821983   17.314219
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.020955   -0.008528    0.486137
    -0.020158   17.281971   -0.830238
     0.491880   -0.825386   17.312305
   C    H    N    O 
   245   170    10    40
Direct configuration=    35
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No title                                
           1
    17.012191   -0.010134    0.495902
    -0.022191   17.248303   -0.833059
     0.501939   -0.827162   17.301666
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.007627   -0.010970    0.500986
    -0.023250   17.230772   -0.834529
     0.507177   -0.828087   17.296126
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    17.000078   -0.011936    0.511613
    -0.024796   17.196433   -0.833344
     0.518238   -0.825986   17.281501
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.996304   -0.012418    0.516925
    -0.025569   17.179267   -0.832752
     0.523768   -0.824936   17.274189
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.987544   -0.012466    0.530050
    -0.026350   17.148446   -0.830075
     0.537189   -0.821321   17.262793
   C    H    N    O 
   245   170    10    40
Direct configuration=    40
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No title                                
           1
    16.983846   -0.012486    0.535591
    -0.026681   17.135435   -0.828945
     0.542855   -0.819795   17.257983
   C    H    N    O 
   245   170    10    40
Direct configuration=    41
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No title                                
           1
    16.975244   -0.010974    0.552809
    -0.026098   17.112587   -0.825828
     0.560326   -0.816008   17.247836
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.973291   -0.010631    0.556718
    -0.025965   17.107400   -0.825121
     0.564292   -0.815148   17.245532
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.968085   -0.006851    0.575814
    -0.023225   17.091001   -0.820900
     0.583748   -0.810589   17.233163
   C    H    N    O 
   245   170    10    40
Direct configuration=    44
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No title                                
           1
    16.966808   -0.005924    0.580499
    -0.022552   17.086978   -0.819865
     0.588522   -0.809470   17.230129
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.958230   -0.001987    0.598548
    -0.019610   17.074620   -0.815279
     0.606734   -0.804650   17.219414
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.955178   -0.000587    0.604970
    -0.018563   17.070224   -0.813648
     0.613214   -0.802935   17.215601
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.941457    0.002276    0.620179
    -0.016535   17.062506   -0.809731
     0.628272   -0.798862   17.208668
   C    H    N    O 
   245   170    10    40
Direct configuration=    48
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No title                                
           1
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    -0.015574   17.058848   -0.807874
     0.635411   -0.796932   17.205382
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.922229    0.006577    0.636806
    -0.013218   17.051820   -0.803225
     0.644586   -0.792105   17.199321
   C    H    N    O 
   245   170    10    40
Direct configuration=    50
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No title                                
           1
    16.915485    0.008137    0.641798
    -0.011968   17.048095   -0.800760
     0.649449   -0.789547   17.196109
   C    H    N    O 
   245   170    10    40
Direct configuration=    51
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No title                                
           1
    16.906997    0.008242    0.644609
    -0.012220   17.042585   -0.794597
     0.652151   -0.783304   17.191413
   C    H    N    O 
   245   170    10    40
Direct configuration=    52
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No title                                
           1
    16.903626    0.008284    0.645725
    -0.012320   17.040396   -0.792150
     0.653224   -0.780824   17.189548
   C    H    N    O 
   245   170    10    40
Direct configuration=    53
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No title                                
           1
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    -0.016473   17.038805   -0.786162
     0.652003   -0.774793   17.191224
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.893340    0.002232    0.644101
    -0.018688   17.037956   -0.782969
     0.651351   -0.771577   17.192118
   C    H    N    O 
   245   170    10    40
Direct configuration=    55
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No title                                
           1
    16.889960   -0.001296    0.640459
    -0.022354   17.038026   -0.775607
     0.647525   -0.764114   17.196074
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.887202   -0.004176    0.637487
    -0.025347   17.038083   -0.769598
     0.644401   -0.758023   17.199303
   C    H    N    O 
   245   170    10    40
Direct configuration=    57
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No title                                
           1
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    -0.026705   17.041457   -0.760954
     0.639241   -0.749538   17.198593
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.027503   17.043438   -0.755880
     0.636212   -0.744557   17.198175
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.887705   -0.005826    0.625055
    -0.027226   17.049879   -0.748841
     0.632090   -0.737980   17.192613
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.887593   -0.005769    0.624361
    -0.027180   17.050940   -0.747682
     0.631411   -0.736896   17.191697
   C    H    N    O 
   245   170    10    40
Direct configuration=    61
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No title                                
           1
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    -0.022716   17.052831   -0.743530
     0.630259   -0.732912   17.185226
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.020815   17.053637   -0.741761
     0.629768   -0.731214   17.182469
   C    H    N    O 
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No title                                
           1
    16.876949    0.009570    0.622839
    -0.011996   17.055273   -0.737092
     0.629516   -0.726698   17.172291
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.874508    0.013819    0.622815
    -0.007782   17.056055   -0.734861
     0.629396   -0.724539   17.167428
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.867619    0.022839    0.623340
     0.001188   17.059623   -0.731483
     0.629583   -0.721310   17.159290
   C    H    N    O 
   245   170    10    40
Direct configuration=    66
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   0.07005588  0.52928571  0.97179989
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No title                                
           1
    16.866948    0.023717    0.623391
     0.002061   17.059970   -0.731154
     0.629601   -0.720996   17.158498
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.861388    0.030663    0.623876
     0.008987   17.061202   -0.729092
     0.629583   -0.718714   17.158609
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.859411    0.033132    0.624049
     0.011449   17.061640   -0.728359
     0.629577   -0.717903   17.158648
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.855557    0.039114    0.623786
     0.017422   17.062384   -0.725987
     0.628846   -0.715258   17.160264
   C    H    N    O 
   245   170    10    40
Direct configuration=    70
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No title                                
           1
    16.853504    0.042300    0.623646
     0.020603   17.062781   -0.724724
     0.628456   -0.713850   17.161125
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.848001    0.046944    0.622414
     0.025291   17.063034   -0.723095
     0.626776   -0.712027   17.161620
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.845785    0.048815    0.621917
     0.027179   17.063136   -0.722439
     0.626100   -0.711293   17.161819
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.838818    0.052711    0.619922
     0.031180   17.058618   -0.721548
     0.623676   -0.710098   17.160861
   C    H    N    O 
   245   170    10    40
Direct configuration=    74
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No title                                
           1
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     0.032732   17.056865   -0.721202
     0.622735   -0.709635   17.160489
   C    H    N    O 
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No title                                
           1
    16.829673    0.058312    0.617353
     0.036906   17.050035   -0.719695
     0.620603   -0.707810   17.157372
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.825589    0.060905    0.616214
     0.039553   17.045705   -0.718740
     0.619252   -0.706653   17.155395
   C    H    N    O 
   245   170    10    40
Direct configuration=    77
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No title                                
           1
    16.819636    0.064867    0.615623
     0.043546   17.041398   -0.717432
     0.618358   -0.705126   17.152662
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.812995    0.069288    0.614964
     0.048001   17.036592   -0.715973
     0.617361   -0.703422   17.149613
   C    H    N    O 
   245   170    10    40
Direct configuration=    79
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   0.01796510  0.59211799  0.98153868
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No title                                
           1
    16.807154    0.075642    0.615280
     0.054365   17.032873   -0.714369
     0.617222   -0.701454   17.148890
   C    H    N    O 
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No title                                
           1
    16.801940    0.081314    0.615563
     0.060047   17.029553   -0.712937
     0.617098   -0.699696   17.148244
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.797786    0.090542    0.616935
     0.069216   17.026787   -0.709536
     0.617924   -0.695807   17.148761
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.795131    0.096438    0.617812
     0.075074   17.025019   -0.707363
     0.618452   -0.693322   17.149092
   C    H    N    O 
   245   170    10    40
Direct configuration=    83
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No title                                
           1
    16.788536    0.106923    0.620414
     0.085370   17.025233   -0.702120
     0.620374   -0.687655   17.149789
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.782472    0.116562    0.622805
     0.094834   17.025430   -0.697301
     0.622141   -0.682446   17.150431
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.772562    0.126528    0.624921
     0.104578   17.025680   -0.691345
     0.623477   -0.676097   17.150690
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.760746    0.138410    0.627443
     0.116195   17.025979   -0.684244
     0.625069   -0.668527   17.150999
   C    H    N    O 
   245   170    10    40
Direct configuration=    87
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No title                                
           1
    16.746978    0.149802    0.628431
     0.127320   17.023463   -0.675377
     0.625139   -0.659199   17.148257
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.736864    0.158171    0.629158
     0.135493   17.021615   -0.668863
     0.625189   -0.652345   17.146243
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.720722    0.166600    0.628553
     0.143627   17.018326   -0.659189
     0.623763   -0.642393   17.140427
   C    H    N    O 
   245   170    10    40
Direct configuration=    90
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No title                                
           1
    16.713203    0.170526    0.628272
     0.147415   17.016793   -0.654684
     0.623099   -0.637758   17.137717
   C    H    N    O 
   245   170    10    40
Direct configuration=    91
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No title                                
           1
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     0.153303   17.013376   -0.645017
     0.618646   -0.627854   17.132188
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No title                                
           1
    16.685339    0.179813    0.622891
     0.156338   17.011614   -0.640034
     0.616351   -0.622748   17.129338
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.672529    0.185410    0.617362
     0.161831   17.008184   -0.630875
     0.610044   -0.613297   17.125237
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.658859    0.191382    0.611462
     0.167693   17.004524   -0.621101
     0.603313   -0.603212   17.120862
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.649448    0.197651    0.605199
     0.173871   17.001881   -0.610480
     0.596314   -0.592267   17.117288
   C    H    N    O 
   245   170    10    40
Direct configuration=    96
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No title                                
           1
    16.644243    0.201118    0.601734
     0.177288   17.000419   -0.604605
     0.592442   -0.586213   17.115312
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.637384    0.207366    0.595865
     0.183469   16.997609   -0.594247
     0.585902   -0.575492   17.112844
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.634074    0.210381    0.593033
     0.186452   16.996254   -0.589249
     0.582746   -0.570318   17.111654
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.628176    0.217923    0.586392
     0.193979   16.990288   -0.577359
     0.575521   -0.558030   17.105307
   C    H    N    O 
   245   170    10    40
Direct configuration=   100
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No title                                
           1
    16.626398    0.220196    0.584391
     0.196248   16.988489   -0.573775
     0.573343   -0.554326   17.103394
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.618633    0.226546    0.579661
     0.202528   16.981034   -0.563007
     0.568209   -0.543313   17.093246
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.616629    0.228185    0.578440
     0.204149   16.979110   -0.560227
     0.566884   -0.540471   17.090627
   C    H    N    O 
   245   170    10    40
Direct configuration=   103
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No title                                
           1
    16.605428    0.233579    0.574546
     0.209471   16.969759   -0.551267
     0.562535   -0.531247   17.080828
   C    H    N    O 
   245   170    10    40
Direct configuration=   104
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No title                                
           1
    16.603160    0.234672    0.573757
     0.210549   16.967865   -0.549452
     0.561655   -0.529379   17.078843
   C    H    N    O 
   245   170    10    40
Direct configuration=   105
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No title                                
           1
    16.592442    0.239598    0.569382
     0.215436   16.959240   -0.541412
     0.556779   -0.521041   17.071248
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.590296    0.240584    0.568506
     0.216414   16.957513   -0.539802
     0.555803   -0.519372   17.069727
   C    H    N    O 
   245   170    10    40
Direct configuration=   107
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No title                                
           1
    16.580648    0.244635    0.565053
     0.220335   16.953534   -0.532104
     0.551828   -0.511454   17.065575
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.578962    0.245342    0.564450
     0.221020   16.952839   -0.530760
     0.551133   -0.510071   17.064850
   C    H    N    O 
   245   170    10    40
Direct configuration=   109
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No title                                
           1
    16.572516    0.248153    0.561851
     0.223730   16.950705   -0.525107
     0.548090   -0.504206   17.064297
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.566860    0.250620    0.559571
     0.226109   16.948833   -0.520146
     0.545419   -0.499059   17.063813
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.562510    0.252421    0.556171
     0.227874   16.945628   -0.514984
     0.541701   -0.493718   17.061962
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.558434    0.254110    0.552985
     0.229527   16.942626   -0.510147
     0.538218   -0.488714   17.060228
   C    H    N    O 
   245   170    10    40
Direct configuration=   113
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No title                                
           1
    16.553617    0.254028    0.549853
     0.229360   16.939365   -0.505265
     0.534921   -0.483809   17.055420
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.547081    0.253917    0.545603
     0.229134   16.934942   -0.498640
     0.530449   -0.477154   17.048896
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.540637    0.251706    0.542600
     0.226771   16.929332   -0.492950
     0.527424   -0.471565   17.039886
   C    H    N    O 
   245   170    10    40
Direct configuration=   116
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No title                                
           1
    16.539479    0.251309    0.542060
     0.226347   16.928324   -0.491927
     0.526880   -0.470561   17.038267
   C    H    N    O 
   245   170    10    40
Direct configuration=   117
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No title                                
           1
    16.538845    0.248718    0.541386
     0.223727   16.924445   -0.490770
     0.526381   -0.469503   17.033446
   C    H    N    O 
   245   170    10    40
Direct configuration=   118
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No title                                
           1
    16.538481    0.247228    0.540999
     0.222221   16.922215   -0.490104
     0.526094   -0.468895   17.030673
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.538450    0.242362    0.541217
     0.217257   16.919331   -0.489453
     0.526584   -0.468439   17.026543
   C    H    N    O 
   245   170    10    40
Direct configuration=   120
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No title                                
           1
    16.538419    0.237503    0.541435
     0.212300   16.916451   -0.488802
     0.527074   -0.467985   17.022418
   C    H    N    O 
   245   170    10    40
Direct configuration=   121
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No title                                
           1
    16.541510    0.232357    0.542527
     0.207027   16.916324   -0.488242
     0.528408   -0.467574   17.023282
   C    H    N    O 
   245   170    10    40
Direct configuration=   122
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No title                                
           1
    16.544519    0.227348    0.543590
     0.201895   16.916201   -0.487697
     0.529707   -0.467174   17.024123
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.551644    0.222950    0.545113
     0.197364   16.920213   -0.487074
     0.531439   -0.466663   17.029583
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.556963    0.219667    0.546249
     0.193983   16.923209   -0.486609
     0.532732   -0.466282   17.033658
   C    H    N    O 
   245   170    10    40
Direct configuration=   125
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No title                                
           1
    16.562647    0.215696    0.549106
     0.189798   16.930260   -0.486153
     0.535696   -0.465952   17.041704
   C    H    N    O 
   245   170    10    40
Direct configuration=   126
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No title                                
           1
    16.566206    0.213210    0.550894
     0.187178   16.934675   -0.485868
     0.537552   -0.465745   17.046740
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.569080    0.210133    0.554071
     0.183920   16.939319   -0.486096
     0.540834   -0.466095   17.051868
   C    H    N    O 
   245   170    10    40
Direct configuration=   128
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No title                                
           1
    16.569951    0.209202    0.555033
     0.182934   16.940725   -0.486166
     0.541828   -0.466201   17.053420
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.568916    0.206918    0.558826
     0.180525   16.941197   -0.487809
     0.545795   -0.467997   17.053116
   C    H    N    O 
   245   170    10    40
Direct configuration=   130
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No title                                
           1
    16.568636    0.206298    0.559854
     0.179871   16.941325   -0.488254
     0.546870   -0.468484   17.053034
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.566410    0.205509    0.565219
     0.178999   16.937718   -0.490376
     0.552419   -0.470649   17.051546
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.565495    0.205185    0.567423
     0.178641   16.936236   -0.491247
     0.554698   -0.471539   17.050935
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.567594    0.204923    0.572379
     0.178354   16.932876   -0.493106
     0.559871   -0.473357   17.051751
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.569694    0.204661    0.577340
     0.178066   16.929512   -0.494967
     0.565049   -0.475178   17.052569
   C    H    N    O 
   245   170    10    40
Direct configuration=   135
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No title                                
           1
    16.574751    0.203825    0.582775
     0.177200   16.926990   -0.496815
     0.570689   -0.476911   17.057519
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.580085    0.202944    0.588508
     0.176286   16.924330   -0.498764
     0.576637   -0.478740   17.062741
   C    H    N    O 
   245   170    10    40
Direct configuration=   137
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No title                                
           1
    16.587358    0.201239    0.593027
     0.174584   16.921140   -0.500364
     0.581326   -0.480139   17.070616
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.593799    0.199730    0.597028
     0.173076   16.918315   -0.501782
     0.585480   -0.481377   17.077591
   C    H    N    O 
   245   170    10    40
Direct configuration=   139
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No title                                
           1
    16.599917    0.195840    0.599043
     0.169224   16.913911   -0.503410
     0.587675   -0.482865   17.083848
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.603274    0.193705    0.600149
     0.167111   16.911495   -0.504303
     0.588879   -0.483682   17.087282
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.603204    0.189312    0.600100
     0.162729   16.904667   -0.504658
     0.588876   -0.483930   17.089519
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.603170    0.187135    0.600075
     0.160558   16.901283   -0.504833
     0.588874   -0.484053   17.090627
   C    H    N    O 
   245   170    10    40
Direct configuration=   143
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No title                                
           1
    16.602189    0.184332    0.599122
     0.157766   16.893776   -0.503626
     0.587889   -0.482676   17.091624
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.601259    0.181675    0.598219
     0.155118   16.886658   -0.502482
     0.586955   -0.481370   17.092569
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.600577    0.180083    0.597678
     0.153483   16.879833   -0.499692
     0.586299   -0.478330   17.094988
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.600093    0.178954    0.597294
     0.152323   16.874990   -0.497712
     0.585835   -0.476174   17.096705
   C    H    N    O 
   245   170    10    40
Direct configuration=   147
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No title                                
           1
    16.602056    0.179440    0.598479
     0.152680   16.868923   -0.492558
     0.586859   -0.470621   17.102008
   C    H    N    O 
   245   170    10    40
Direct configuration=   148
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No title                                
           1
    16.603332    0.179756    0.599248
     0.152911   16.864979   -0.489208
     0.587525   -0.467012   17.105454
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.608611    0.181042    0.600939
     0.154062   16.859577   -0.483304
     0.589146   -0.460686   17.111064
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.613018    0.182116    0.602350
     0.155023   16.855067   -0.478377
     0.590500   -0.455407   17.115746
   C    H    N    O 
   245   170    10    40
Direct configuration=   151
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No title                                
           1
    16.615709    0.182261    0.603448
     0.155059   16.849663   -0.473854
     0.591555   -0.450586   17.118911
   C    H    N    O 
   245   170    10    40
Direct configuration=   152
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No title                                
           1
    16.618763    0.182426    0.604693
     0.155100   16.843529   -0.468721
     0.592751   -0.445116   17.122503
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.617434    0.180608    0.604135
     0.153263   16.838619   -0.467295
     0.592232   -0.443651   17.120568
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.616366    0.179147    0.603686
     0.151786   16.834673   -0.466150
     0.591814   -0.442473   17.119013
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.614504    0.176026    0.602005
     0.148690   16.828740   -0.465366
     0.590239   -0.441727   17.114953
   C    H    N    O 
   245   170    10    40
Direct configuration=   156
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No title                                
           1
    16.613464    0.174282    0.601066
     0.146960   16.825425   -0.464928
     0.589359   -0.441311   17.112685
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.612931    0.171668    0.599694
     0.144364   16.821923   -0.464417
     0.588047   -0.440822   17.111113
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.612485    0.169481    0.598546
     0.142193   16.818994   -0.463990
     0.586951   -0.440414   17.109798
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.614584    0.167209    0.597684
     0.139923   16.818061   -0.463397
     0.586145   -0.439823   17.111084
   C    H    N    O 
   245   170    10    40
Direct configuration=   160
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No title                                
           1
    16.617061    0.164530    0.596667
     0.137246   16.816960   -0.462697
     0.585194   -0.439126   17.112600
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.619258    0.163064    0.595828
     0.135782   16.816078   -0.461843
     0.584370   -0.438226   17.114465
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.621364    0.161659    0.595024
     0.134379   16.815233   -0.461024
     0.583581   -0.437364   17.116252
   C    H    N    O 
   245   170    10    40
Direct configuration=   163
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No title                                
           1
    16.621350    0.160848    0.594454
     0.133573   16.812362   -0.460231
     0.583014   -0.436512   17.116032
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.621340    0.160251    0.594035
     0.132981   16.810252   -0.459649
     0.582598   -0.435886   17.115871
   C    H    N    O 
   245   170    10    40
Direct configuration=   165
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No title                                
           1
    16.618914    0.158782    0.593226
     0.131536   16.804868   -0.459262
     0.581867   -0.435513   17.111625
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.616902    0.157563    0.592555
     0.130337   16.800402   -0.458941
     0.581260   -0.435203   17.108103
   C    H    N    O 
   245   170    10    40
Direct configuration=   167
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No title                                
           1
    16.613787    0.156138    0.591307
     0.128941   16.794631   -0.458366
     0.580083   -0.434649   17.102933
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.610672    0.154713    0.590060
     0.127545   16.788860   -0.457792
     0.578906   -0.434095   17.097763
   C    H    N    O 
   245   170    10    40
Direct configuration=   169
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No title                                
           1
    16.609226    0.152479    0.588013
     0.125337   16.784300   -0.456754
     0.576964   -0.433109   17.093075
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.607544    0.149879    0.585630
     0.122768   16.778993   -0.455546
     0.574704   -0.431962   17.087618
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.608227    0.146935    0.582594
     0.119865   16.776604   -0.454446
     0.571809   -0.430964   17.083712
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.609012    0.143556    0.579110
     0.116533   16.773863   -0.453183
     0.568487   -0.429819   17.079230
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.610861    0.140482    0.575149
     0.113525   16.771824   -0.451953
     0.564727   -0.428729   17.074069
   C    H    N    O 
   245   170    10    40
Direct configuration=   174
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No title                                
           1
    16.611887    0.138777    0.572952
     0.111856   16.770693   -0.451270
     0.562642   -0.428125   17.071206
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.613816    0.135827    0.568755
     0.109002   16.768365   -0.450628
     0.558730   -0.427686   17.063575
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.614786    0.134344    0.566644
     0.107567   16.767194   -0.450304
     0.556762   -0.427466   17.059738
   C    H    N    O 
   245   170    10    40
Direct configuration=   177
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No title                                
           1
    16.614271    0.131850    0.562427
     0.105202   16.762657   -0.450411
     0.552867   -0.427815   17.048448
   C    H    N    O 
   245   170    10    40
Direct configuration=   178
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No title                                
           1
    16.613995    0.130513    0.560165
     0.103933   16.760223   -0.450468
     0.550778   -0.428002   17.042393
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.612916    0.129087    0.558101
     0.102586   16.755878   -0.450719
     0.549011   -0.428456   17.032125
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.612279    0.128246    0.556884
     0.101792   16.753316   -0.450867
     0.547970   -0.428724   17.026070
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.612238    0.127666    0.556541
     0.101249   16.750388   -0.451157
     0.547902   -0.429175   17.018109
   C    H    N    O 
   245   170    10    40
Direct configuration=   182
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No title                                
           1
    16.612216    0.127368    0.556364
     0.100969   16.748877   -0.451307
     0.547867   -0.429408   17.014004
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.613207    0.126964    0.557167
     0.100572   16.748883   -0.452079
     0.548867   -0.430314   17.010187
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.613883    0.126689    0.557715
     0.100301   16.748886   -0.452605
     0.549550   -0.430933   17.007581
   C    H    N    O 
   245   170    10    40
Direct configuration=   185
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No title                                
           1
    16.614937    0.125757    0.559188
     0.099339   16.750123   -0.453214
     0.551206   -0.431690   17.005109
   C    H    N    O 
   245   170    10    40
Direct configuration=   186
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No title                                
           1
    16.615589    0.125180    0.560099
     0.098744   16.750888   -0.453590
     0.552230   -0.432159   17.003579
   C    H    N    O 
   245   170    10    40
Direct configuration=   187
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No title                                
           1
    16.615270    0.123902    0.561166
     0.097439   16.751393   -0.454135
     0.553468   -0.432870   17.000093
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.615026    0.122928    0.561980
     0.096444   16.751778   -0.454550
     0.554411   -0.433411   16.997436
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.614246    0.120981    0.562318
     0.094494   16.752407   -0.455479
     0.554974   -0.434585   16.992012
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.613678    0.119565    0.562564
     0.093076   16.752865   -0.456155
     0.555383   -0.435440   16.988065
   C    H    N    O 
   245   170    10    40
Direct configuration=   191
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No title                                
           1
    16.613541    0.117928    0.562833
     0.091418   16.753612   -0.456318
     0.555868   -0.435818   16.983086
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.613374    0.115927    0.563161
     0.089389   16.754526   -0.456518
     0.556460   -0.436281   16.976995
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.614002    0.114895    0.563695
     0.088335   16.756714   -0.456871
     0.557190   -0.436841   16.973073
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.614470    0.114127    0.564092
     0.087549   16.758343   -0.457134
     0.557733   -0.437258   16.970152
   C    H    N    O 
   245   170    10    40
Direct configuration=   195
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No title                                
           1
    16.616308    0.113082    0.564923
     0.086503   16.762114   -0.458498
     0.558736   -0.438821   16.968579
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.617322    0.112506    0.565382
     0.085926   16.764194   -0.459250
     0.559289   -0.439682   16.967712
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.617293    0.111541    0.566552
     0.084955   16.765429   -0.460542
     0.560519   -0.441062   16.967679
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.617277    0.111026    0.567177
     0.084437   16.766087   -0.461232
     0.561176   -0.441798   16.967662
   C    H    N    O 
   245   170    10    40
Direct configuration=   199
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No title                                
           1
    16.614936    0.109455    0.568574
     0.082863   16.765103   -0.462864
     0.562584   -0.443490   16.967453
   C    H    N    O 
   245   170    10    40
Direct configuration=   200
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No title                                
           1
    16.613935    0.108783    0.569172
     0.082191   16.764683   -0.463562
     0.563186   -0.444214   16.967364
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.610218    0.106271    0.570049
     0.079674   16.760723   -0.464587
     0.564080   -0.445276   16.965889
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.607803    0.104639    0.570619
     0.078039   16.758150   -0.465254
     0.564662   -0.445966   16.964930
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.604175    0.102073    0.571727
     0.075434   16.753630   -0.465366
     0.565770   -0.446078   16.964033
   C    H    N    O 
   245   170    10    40
Direct configuration=   204
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No title                                
           1
    16.602299    0.100746    0.572299
     0.074087   16.751294   -0.465424
     0.566343   -0.446135   16.963569
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.601635    0.097864    0.573722
     0.071158   16.748088   -0.465484
     0.567848   -0.446213   16.963698
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.601340    0.096583    0.574355
     0.069856   16.746664   -0.465511
     0.568517   -0.446247   16.963755
   C    H    N    O 
   245   170    10    40
Direct configuration=   207
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No title                                
           1
    16.601842    0.093659    0.574534
     0.066957   16.743984   -0.466639
     0.568786   -0.447405   16.964238
   C    H    N    O 
   245   170    10    40
Direct configuration=   208
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No title                                
           1
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     0.065958   16.743060   -0.467028
     0.568878   -0.447804   16.964404
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.601520    0.089432    0.573779
     0.062853   16.740313   -0.470038
     0.568119   -0.450873   16.964749
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.601412    0.088729    0.573601
     0.062175   16.739713   -0.470695
     0.567953   -0.451543   16.964824
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.599655    0.084629    0.571436
     0.058279   16.733859   -0.475113
     0.565864   -0.456026   16.963459
   C    H    N    O 
   245   170    10    40
Direct configuration=   212
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No title                                
           1
    16.599198    0.083562    0.570873
     0.057265   16.732335   -0.476263
     0.565320   -0.457192   16.963104
   C    H    N    O 
   245   170    10    40
Direct configuration=   213
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No title                                
           1
    16.594933    0.078865    0.566117
     0.052889   16.725295   -0.482099
     0.560505   -0.463074   16.962168
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.594715    0.078625    0.565873
     0.052665   16.724935   -0.482398
     0.560259   -0.463375   16.962120
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592214    0.073827    0.560880
     0.048154   16.720074   -0.487239
     0.555182   -0.468247   16.963465
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591631    0.072709    0.559717
     0.047104   16.718942   -0.488367
     0.554000   -0.469382   16.963779
   C    H    N    O 
   245   170    10    40
Direct configuration=   217
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No title                                
           1
    16.591554    0.067909    0.554524
     0.042551   16.715708   -0.491869
     0.548757   -0.472910   16.966191
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591536    0.066830    0.553357
     0.041529   16.714982   -0.492656
     0.547580   -0.473703   16.966732
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592717    0.062606    0.547790
     0.037536   16.714881   -0.495479
     0.541932   -0.476572   16.970484
   C    H    N    O 
   245   170    10    40
Direct configuration=   220
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No title                                
           1
    16.592921    0.061878    0.546830
     0.036848   16.714864   -0.495966
     0.540958   -0.477067   16.971131
   C    H    N    O 
   245   170    10    40
Direct configuration=   221
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No title                                
           1
    16.595258    0.058339    0.542305
     0.033477   16.714723   -0.497566
     0.536416   -0.478698   16.974131
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.595772    0.057562    0.541311
     0.032736   16.714692   -0.497918
     0.535417   -0.479056   16.974790
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.598348    0.054371    0.538013
     0.029667   16.713928   -0.499061
     0.532186   -0.480252   16.975958
   C    H    N    O 
   245   170    10    40
Direct configuration=   224
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No title                                
           1
    16.598971    0.053599    0.537215
     0.028924   16.713743   -0.499338
     0.531404   -0.480542   16.976240
   C    H    N    O 
   245   170    10    40
Direct configuration=   225
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No title                                
           1
    16.601120    0.050568    0.534041
     0.026009   16.712883   -0.500414
     0.528315   -0.481695   16.976335
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.601583    0.049916    0.533357
     0.025381   16.712698   -0.500646
     0.527649   -0.481943   16.976356
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.604160    0.046536    0.529967
     0.022111   16.711526   -0.501362
     0.524363   -0.482733   16.976430
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.604400    0.046220    0.529651
     0.021806   16.711416   -0.501429
     0.524056   -0.482807   16.976437
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.607343    0.043334    0.527600
     0.018974   16.711995   -0.501707
     0.522088   -0.483147   16.977961
   C    H    N    O 
   245   170    10    40
Direct configuration=   230
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No title                                
           1
    16.608182    0.042511    0.527015
     0.018167   16.712161   -0.501787
     0.521527   -0.483243   16.978396
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.610400    0.039402    0.525156
     0.015100   16.712648   -0.501917
     0.519741   -0.483440   16.979863
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.611768    0.037485    0.524010
     0.013208   16.712949   -0.501998
     0.518640   -0.483561   16.980768
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.613116    0.033552    0.521756
     0.009332   16.713047   -0.502359
     0.516467   -0.484025   16.981591
   C    H    N    O 
   245   170    10    40
Direct configuration=   234
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No title                                
           1
    16.614013    0.030935    0.520257
     0.006753   16.713111   -0.502599
     0.515022   -0.484333   16.982139
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.615053    0.026863    0.518058
     0.002728   16.711958   -0.502662
     0.512945   -0.484505   16.981535
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.615629    0.024603    0.516838
     0.000494   16.711318   -0.502697
     0.511792   -0.484600   16.981199
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.616336    0.020352    0.514098
    -0.003713   16.708444   -0.502095
     0.509224   -0.484118   16.978402
   C    H    N    O 
   245   170    10    40
Direct configuration=   238
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No title                                
           1
    16.616715    0.018067    0.512626
    -0.005975   16.706900   -0.501771
     0.507844   -0.483858   16.976898
   C    H    N    O 
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No title                                
           1
    16.616958    0.014622    0.510032
    -0.009400   16.704856   -0.500410
     0.505369   -0.482588   16.974695
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.617110    0.012461    0.508406
    -0.011549   16.703575   -0.499557
     0.503816   -0.481791   16.973314
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.617470    0.009629    0.506183
    -0.014400   16.700994   -0.497166
     0.501666   -0.479402   16.972395
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.617681    0.007966    0.504878
    -0.016075   16.699479   -0.495763
     0.500403   -0.478000   16.971856
   C    H    N    O 
   245   170    10    40
Direct configuration=   243
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No title                                
           1
    16.617854    0.005975    0.502854
    -0.018074   16.696823   -0.493780
     0.498389   -0.475964   16.972092
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.617951    0.004862    0.501722
    -0.019192   16.695339   -0.492672
     0.497264   -0.474826   16.972223
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.616536    0.003451    0.499426
    -0.020592   16.692431   -0.490914
     0.494880   -0.472965   16.973415
   C    H    N    O 
   245   170    10    40
Direct configuration=   246
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No title                                
           1
    16.615673    0.002590    0.498025
    -0.021447   16.690656   -0.489841
     0.493426   -0.471829   16.974143
   C    H    N    O 
   245   170    10    40
Direct configuration=   247
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No title                                
           1
    16.612365    0.000082    0.494850
    -0.023908   16.685447   -0.488483
     0.490126   -0.470349   16.975132
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.611117   -0.000865    0.493653
    -0.024836   16.683481   -0.487970
     0.488881   -0.469790   16.975505
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.607900   -0.004352    0.490000
    -0.028233   16.678826   -0.487765
     0.485128   -0.469532   16.976296
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.607225   -0.005082    0.489234
    -0.028945   16.677850   -0.487722
     0.484342   -0.469478   16.976462
   C    H    N    O 
   245   170    10    40
Direct configuration=   251
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No title                                
           1
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    -0.032588   16.674086   -0.487161
     0.480665   -0.468859   16.978329
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.033802   16.672832   -0.486974
     0.479440   -0.468652   16.978952
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.601858   -0.014333    0.481094
    -0.038032   16.670088   -0.486262
     0.475957   -0.467883   16.982219
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.601242   -0.015913    0.479849
    -0.039588   16.669078   -0.486000
     0.474675   -0.467600   16.983422
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.600858   -0.020608    0.476551
    -0.044229   16.667773   -0.485208
     0.471312   -0.466784   16.987278
   C    H    N    O 
   245   170    10    40
Direct configuration=   256
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No title                                
           1
    16.600753   -0.021888    0.475652
    -0.045495   16.667417   -0.484992
     0.470395   -0.466562   16.988330
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.600545   -0.026440    0.472926
    -0.050027   16.666533   -0.483549
     0.467633   -0.465104   16.991684
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.600499   -0.027424    0.472336
    -0.051007   16.666342   -0.483237
     0.467036   -0.464789   16.992409
   C    H    N    O 
   245   170    10    40
Direct configuration=   259
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No title                                
           1
    16.599913   -0.032058    0.469564
    -0.055622   16.665655   -0.481685
     0.464210   -0.463220   16.996064
   C    H    N    O 
   245   170    10    40
Direct configuration=   260
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No title                                
           1
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    -0.057029   16.665445   -0.481213
     0.463349   -0.462742   16.997178
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.598523   -0.037784    0.465823
    -0.061322   16.664460   -0.479488
     0.460383   -0.460993   17.000371
   C    H    N    O 
   245   170    10    40
Direct configuration=   262
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No title                                
           1
    16.598117   -0.039230    0.464851
    -0.062762   16.664129   -0.478909
     0.459388   -0.460406   17.001442
   C    H    N    O 
   245   170    10    40
Direct configuration=   263
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No title                                
           1
    16.596627   -0.043206    0.461653
    -0.066700   16.663244   -0.477383
     0.456110   -0.458868   17.004132
   C    H    N    O 
   245   170    10    40
Direct configuration=   264
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No title                                
           1
    16.596088   -0.044646    0.460496
    -0.068126   16.662924   -0.476830
     0.454923   -0.458311   17.005107
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.595294   -0.047972    0.456469
    -0.071388   16.662250   -0.475412
     0.450766   -0.456844   17.008868
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.594969   -0.049332    0.454822
    -0.072722   16.661974   -0.474832
     0.449067   -0.456244   17.010406
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.595364   -0.052059    0.450652
    -0.075383   16.660854   -0.473450
     0.444778   -0.454783   17.014212
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.595613   -0.053778    0.448022
    -0.077061   16.660148   -0.472578
     0.442073   -0.453863   17.016612
   C    H    N    O 
   245   170    10    40
Direct configuration=   269
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No title                                
           1
    16.596854   -0.056659    0.443360
    -0.079860   16.658248   -0.471550
     0.437324   -0.452768   17.019752
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.597385   -0.057892    0.441365
    -0.081058   16.657435   -0.471110
     0.435291   -0.452299   17.021095
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.598291   -0.060348    0.436759
    -0.083430   16.654023   -0.470299
     0.430607   -0.451405   17.023138
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.598606   -0.061201    0.435158
    -0.084254   16.652837   -0.470017
     0.428979   -0.451094   17.023848
   C    H    N    O 
   245   170    10    40
Direct configuration=   273
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No title                                
           1
    16.598654   -0.063859    0.431158
    -0.086831   16.648476   -0.469741
     0.424929   -0.450758   17.024671
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.598698   -0.066242    0.427572
    -0.089142   16.644566   -0.469493
     0.421299   -0.450456   17.025408
   C    H    N    O 
   245   170    10    40
Direct configuration=   275
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No title                                
           1
    16.598605   -0.069587    0.423654
    -0.092409   16.639754   -0.469292
     0.417355   -0.450208   17.025966
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.598549   -0.071599    0.421297
    -0.094374   16.636860   -0.469170
     0.414983   -0.450058   17.026301
   C    H    N    O 
   245   170    10    40
Direct configuration=   277
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No title                                
           1
    16.597955   -0.074660    0.418469
    -0.097394   16.633507   -0.468362
     0.412110   -0.449184   17.028017
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.597589   -0.076548    0.416724
    -0.099257   16.631440   -0.467864
     0.410339   -0.448645   17.029075
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.596581   -0.080151    0.414202
    -0.102817   16.628454   -0.467300
     0.407771   -0.448027   17.031269
   C    H    N    O 
   245   170    10    40
Direct configuration=   280
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No title                                
           1
    16.595958   -0.082381    0.412640
    -0.105021   16.626605   -0.466950
     0.406181   -0.447645   17.032627
   C    H    N    O 
   245   170    10    40
Direct configuration=   281
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No title                                
           1
    16.595013   -0.086514    0.409957
    -0.109113   16.623537   -0.466250
     0.403475   -0.446913   17.034401
   C    H    N    O 
   245   170    10    40
Direct configuration=   282
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No title                                
           1
    16.594536   -0.088601    0.408602
    -0.111180   16.621987   -0.465896
     0.402109   -0.446543   17.035297
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592779   -0.092318    0.405782
    -0.114863   16.618568   -0.464563
     0.399267   -0.445179   17.035760
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591921   -0.094133    0.404405
    -0.116662   16.616900   -0.463912
     0.397879   -0.444514   17.035987
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.590442   -0.097430    0.400557
    -0.119914   16.611775   -0.462281
     0.394003   -0.442824   17.035489
   C    H    N    O 
   245   170    10    40
Direct configuration=   286
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No title                                
           1
    16.589908   -0.098619    0.399169
    -0.121087   16.609927   -0.461693
     0.392605   -0.442214   17.035309
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.590001   -0.101172    0.395276
    -0.123615   16.605269   -0.459545
     0.388680   -0.439963   17.035749
   C    H    N    O 
   245   170    10    40
Direct configuration=   288
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No title                                
           1
    16.590054   -0.102621    0.393065
    -0.125050   16.602624   -0.458325
     0.386452   -0.438685   17.035999
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.590599   -0.104811    0.389145
    -0.127239   16.598444   -0.455113
     0.382462   -0.435294   17.038358
   C    H    N    O 
   245   170    10    40
Direct configuration=   290
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No title                                
           1
    16.590748   -0.105409    0.388075
    -0.127837   16.597303   -0.454236
     0.381373   -0.434369   17.039002
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592083   -0.106270    0.384858
    -0.128697   16.595074   -0.451564
     0.378059   -0.431517   17.042491
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592417   -0.106484    0.384056
    -0.128911   16.594517   -0.450897
     0.377232   -0.430805   17.043361
   C    H    N    O 
   245   170    10    40
Direct configuration=   293
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No title                                
           1
    16.593292   -0.107340    0.381058
    -0.129753   16.593242   -0.448615
     0.374126   -0.428373   17.047013
   C    H    N    O 
   245   170    10    40
Direct configuration=   294
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No title                                
           1
    16.593705   -0.107743    0.379642
    -0.130151   16.592640   -0.447538
     0.372659   -0.427225   17.048737
   C    H    N    O 
   245   170    10    40
Direct configuration=   295
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No title                                
           1
    16.593132   -0.108629    0.376935
    -0.131018   16.591243   -0.445359
     0.369842   -0.424919   17.051413
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592687   -0.109318    0.374831
    -0.131692   16.590156   -0.443666
     0.367652   -0.423128   17.053493
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592170   -0.109686    0.371890
    -0.132048   16.588949   -0.440888
     0.364578   -0.420193   17.056495
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591861   -0.109906    0.370134
    -0.132260   16.588228   -0.439230
     0.362743   -0.418442   17.058287
   C    H    N    O 
   245   170    10    40
Direct configuration=   299
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No title                                
           1
    16.591614   -0.110703    0.366727
    -0.133057   16.586093   -0.435765
     0.359207   -0.414785   17.061524
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591509   -0.111045    0.365267
    -0.133398   16.585178   -0.434280
     0.357692   -0.413217   17.062911
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591789   -0.111563    0.361106
    -0.133911   16.583679   -0.430153
     0.353378   -0.408882   17.066655
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591844   -0.111666    0.360278
    -0.134013   16.583381   -0.429332
     0.352520   -0.408019   17.067400
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.132999   16.583094   -0.425105
     0.348142   -0.403570   17.071454
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592286   -0.110427    0.355111
    -0.132760   16.583027   -0.424109
     0.347111   -0.402523   17.072408
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591632   -0.109041    0.349514
    -0.131330   16.580951   -0.419900
     0.341263   -0.398070   17.075789
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591477   -0.108714    0.348195
    -0.130993   16.580461   -0.418908
     0.339885   -0.397020   17.076586
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.590637   -0.106945    0.342622
    -0.129164   16.578004   -0.415550
     0.334073   -0.393464   17.078454
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.590214   -0.106055    0.339819
    -0.128244   16.576769   -0.413862
     0.331150   -0.391676   17.079394
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.588871   -0.103069    0.334282
    -0.125211   16.572597   -0.410305
     0.325362   -0.387879   17.080101
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.588183   -0.101539    0.331447
    -0.123658   16.570460   -0.408484
     0.322399   -0.385935   17.080463
   C    H    N    O 
   245   170    10    40
Direct configuration=   311
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No title                                
           1
    16.587355   -0.098383    0.325602
    -0.120439   16.565460   -0.405792
     0.316299   -0.383014   17.080988
   C    H    N    O 
   245   170    10    40
Direct configuration=   312
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No title                                
           1
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    -0.118961   16.563163   -0.404555
     0.313497   -0.381672   17.081229
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.587131   -0.093708    0.317235
    -0.115690   16.558492   -0.401484
     0.307573   -0.378352   17.082280
   C    H    N    O 
   245   170    10    40
Direct configuration=   314
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No title                                
           1
    16.587205   -0.092197    0.314573
    -0.114158   16.556304   -0.400046
     0.304797   -0.376797   17.082773
   C    H    N    O 
   245   170    10    40
Direct configuration=   315
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No title                                
           1
    16.587064   -0.088774    0.308883
    -0.110709   16.551089   -0.395981
     0.298860   -0.372435   17.083883
   C    H    N    O 
   245   170    10    40
Direct configuration=   316
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No title                                
           1
    16.586985   -0.086858    0.305697
    -0.108778   16.548169   -0.393704
     0.295535   -0.369992   17.084506
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.586905   -0.083825    0.300086
    -0.105703   16.543979   -0.390306
     0.289707   -0.366374   17.084474
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.586833   -0.081097    0.295038
    -0.102937   16.540209   -0.387248
     0.284463   -0.363119   17.084445
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.585414   -0.078512    0.289145
    -0.100300   16.536070   -0.383525
     0.278355   -0.359206   17.083135
   C    H    N    O 
   245   170    10    40
Direct configuration=   320
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No title                                
           1
    16.583278   -0.074624    0.280278
    -0.096332   16.529842   -0.377924
     0.269164   -0.353319   17.081163
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.580394   -0.072494    0.274300
    -0.094132   16.526499   -0.374310
     0.262956   -0.349547   17.079676
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.571743   -0.066104    0.256365
    -0.087533   16.516468   -0.363467
     0.244333   -0.338231   17.075213
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.569499   -0.064414    0.251607
    -0.085782   16.514220   -0.360805
     0.239394   -0.335462   17.073901
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.562766   -0.059345    0.237333
    -0.080532   16.507474   -0.352821
     0.224577   -0.327157   17.069964
   C    H    N    O 
   245   170    10    40
Direct configuration=   325
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No title                                
           1
    16.564581   -0.060712    0.241181
    -0.081947   16.509292   -0.354974
     0.228572   -0.329396   17.071026
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.564252   -0.060448    0.240568
    -0.081668   16.509417   -0.355048
     0.227934   -0.329483   17.070673
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.563312   -0.059695    0.238813
    -0.080871   16.509774   -0.355261
     0.226112   -0.329730   17.069666
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.562423   -0.059454    0.238225
    -0.080607   16.510642   -0.355510
     0.225485   -0.329998   17.069904
   C    H    N    O 
   245   170    10    40
Direct configuration=   329
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No title                                
           1
    16.559754   -0.058731    0.236462
    -0.079816   16.513245   -0.356256
     0.223604   -0.330805   17.070620
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.559913   -0.058150    0.236020
    -0.079217   16.515671   -0.356353
     0.223128   -0.330933   17.071330
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.560233   -0.056978    0.235130
    -0.078011   16.520563   -0.356550
     0.222170   -0.331192   17.072761
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.562221   -0.056214    0.235017
    -0.077233   16.525117   -0.357043
     0.222051   -0.331764   17.073627
   C    H    N    O 
   245   170    10    40
Direct configuration=   333
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No title                                
           1
    16.564693   -0.055264    0.234878
    -0.076266   16.530778   -0.357655
     0.221904   -0.332475   17.074703
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.567940   -0.054488    0.236302
    -0.075526   16.536189   -0.357172
     0.223405   -0.332074   17.074404
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.571610   -0.053611    0.237911
    -0.074690   16.542305   -0.356626
     0.225102   -0.331621   17.074065
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.574875   -0.053003    0.239683
    -0.074123   16.547593   -0.356352
     0.226984   -0.331465   17.072382
   C    H    N    O 
   245   170    10    40
Direct configuration=   337
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No title                                
           1
    16.579957   -0.052056    0.242442
    -0.073239   16.555825   -0.355927
     0.229915   -0.331222   17.069761
   C    H    N    O 
   245   170    10    40
Direct configuration=   338
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No title                                
           1
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    -0.072848   16.559773   -0.355756
     0.231497   -0.331149   17.068037
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.585922   -0.050771    0.246984
    -0.072050   16.567835   -0.355407
     0.234726   -0.331001   17.064515
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.587116   -0.050110    0.248416
    -0.071407   16.572507   -0.355639
     0.236225   -0.331352   17.062967
   C    H    N    O 
   245   170    10    40
Direct configuration=   341
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No title                                
           1
    16.589501   -0.048788    0.251276
    -0.070123   16.581842   -0.356103
     0.239219   -0.332051   17.059874
   C    H    N    O 
   245   170    10    40
Direct configuration=   342
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No title                                
           1
    16.590692   -0.047354    0.252412
    -0.068695   16.586932   -0.356645
     0.240395   -0.332715   17.058474
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591958   -0.045829    0.253620
    -0.067178   16.592341   -0.357221
     0.241645   -0.333421   17.056986
   C    H    N    O 
   245   170    10    40
Direct configuration=   344
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No title                                
           1
    16.592143   -0.043063    0.254200
    -0.064408   16.597312   -0.357485
     0.242205   -0.333774   17.055827
   C    H    N    O 
   245   170    10    40
Direct configuration=   345
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No title                                
           1
    16.592296   -0.040779    0.254679
    -0.062120   16.601417   -0.357703
     0.242668   -0.334067   17.054870
   C    H    N    O 
   245   170    10    40
Direct configuration=   346
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No title                                
           1
    16.592624   -0.037482    0.254837
    -0.058818   16.604671   -0.357669
     0.242806   -0.334101   17.052401
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.592824   -0.035470    0.254933
    -0.056803   16.606656   -0.357648
     0.242890   -0.334122   17.050893
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.593796   -0.031309    0.255716
    -0.052661   16.608491   -0.357297
     0.243697   -0.333835   17.046298
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.594529   -0.028172    0.256307
    -0.049537   16.609875   -0.357033
     0.244305   -0.333618   17.042833
   C    H    N    O 
   245   170    10    40
Direct configuration=   350
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No title                                
           1
    16.596019   -0.024273    0.258075
    -0.045691   16.610109   -0.356097
     0.246151   -0.332719   17.037333
   C    H    N    O 
   245   170    10    40
Direct configuration=   351
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No title                                
           1
    16.597336   -0.020824    0.259638
    -0.042289   16.610316   -0.355270
     0.247783   -0.331924   17.032469
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.598853   -0.017925    0.261903
    -0.039469   16.609584   -0.353527
     0.250159   -0.330188   17.027091
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.599878   -0.015967    0.263434
    -0.037563   16.609090   -0.352349
     0.251763   -0.329016   17.023458
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.600279   -0.013229    0.265818
    -0.034900   16.607551   -0.350842
     0.254234   -0.327490   17.018964
   C    H    N    O 
   245   170    10    40
Direct configuration=   355
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No title                                
           1
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    -0.033538   16.606764   -0.350071
     0.255498   -0.326710   17.016665
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.599903   -0.008900    0.268479
    -0.030660   16.605082   -0.348822
     0.256951   -0.325405   17.014037
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.599557   -0.007161    0.269335
    -0.028950   16.604083   -0.348080
     0.257815   -0.324630   17.012476
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.597699   -0.004212    0.269482
    -0.026022   16.601881   -0.346738
     0.257882   -0.323171   17.012274
   C    H    N    O 
   245   170    10    40
Direct configuration=   359
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No title                                
           1
    16.596155   -0.001761    0.269603
    -0.023590   16.600052   -0.345624
     0.257938   -0.321959   17.012106
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.593440    0.002034    0.267784
    -0.019779   16.597460   -0.344011
     0.255953   -0.320194   17.012374
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.591307    0.005015    0.266355
    -0.016785   16.595424   -0.342745
     0.254394   -0.318808   17.012584
   C    H    N    O 
   245   170    10    40
Direct configuration=   362
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No title                                
           1
    16.588436    0.008758    0.263739
    -0.013021   16.592865   -0.340379
     0.251591   -0.316274   17.012824
   C    H    N    O 
   245   170    10    40
Direct configuration=   363
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No title                                
           1
    16.585722    0.012294    0.261268
    -0.009465   16.590447   -0.338144
     0.248943   -0.313880   17.013051
   C    H    N    O 
   245   170    10    40
Direct configuration=   364
   0.93225992  0.52215757  0.01351921
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No title                                
           1
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    -0.005965   16.586647   -0.335036
     0.246398   -0.310591   17.011977
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.581994    0.018044    0.257323
    -0.003707   16.584196   -0.333031
     0.244756   -0.308470   17.011284
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.580389    0.022468    0.255347
     0.000710   16.581158   -0.329777
     0.242647   -0.305047   17.009495
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.579447    0.025067    0.254187
     0.003305   16.579373   -0.327866
     0.241408   -0.303036   17.008444
   C    H    N    O 
   245   170    10    40
Direct configuration=   368
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No title                                
           1
    16.577778    0.028608    0.253101
     0.006814   16.576134   -0.324066
     0.240202   -0.299032   17.008258
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.577344    0.029530    0.252818
     0.007727   16.575291   -0.323078
     0.239888   -0.297990   17.008210
   C    H    N    O 
   245   170    10    40
Direct configuration=   370
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No title                                
           1
    16.574306    0.033872    0.253004
     0.012023   16.573928   -0.320244
     0.239943   -0.294984   17.008770
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.573200    0.035453    0.253071
     0.013588   16.573432   -0.319211
     0.239963   -0.293889   17.008974
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.567972    0.040168    0.254077
     0.018263   16.571760   -0.317993
     0.240789   -0.292488   17.011783
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.567269    0.040802    0.254212
     0.018892   16.571535   -0.317829
     0.240900   -0.292300   17.012161
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.559699    0.044984    0.254226
     0.023069   16.570080   -0.317732
     0.240692   -0.292065   17.014672
   C    H    N    O 
   245   170    10    40
Direct configuration=   375
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No title                                
           1
    16.557968    0.045940    0.254229
     0.024024   16.569748   -0.317709
     0.240644   -0.292011   17.015246
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.550184    0.049947    0.253805
     0.028037   16.568061   -0.317870
     0.240004   -0.292062   17.016580
   C    H    N    O 
   245   170    10    40
Direct configuration=   377
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No title                                
           1
    16.546489    0.051848    0.253604
     0.029942   16.567260   -0.317947
     0.239700   -0.292086   17.017214
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.538608    0.056058    0.252891
     0.034165   16.565201   -0.318076
     0.238780   -0.292120   17.017192
   C    H    N    O 
   245   170    10    40
Direct configuration=   379
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No title                                
           1
    16.535920    0.057494    0.252648
     0.035605   16.564499   -0.318120
     0.238466   -0.292132   17.017185
   C    H    N    O 
   245   170    10    40
Direct configuration=   380
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No title                                
           1
    16.530023    0.060670    0.252166
     0.038782   16.561793   -0.317434
     0.237858   -0.291372   17.015075
   C    H    N    O 
   245   170    10    40
Direct configuration=   381
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No title                                
           1
    16.528984    0.061230    0.252081
     0.039342   16.561316   -0.317313
     0.237750   -0.291239   17.014703
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.524484    0.063923    0.252411
     0.042029   16.559637   -0.317272
     0.238009   -0.291169   17.012649
   C    H    N    O 
   245   170    10    40
Direct configuration=   383
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No title                                
           1
    16.524183    0.064103    0.252433
     0.042208   16.559525   -0.317270
     0.238027   -0.291164   17.012512
   C    H    N    O 
   245   170    10    40
Direct configuration=   384
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No title                                
           1
    16.519926    0.066510    0.253179
     0.044596   16.558012   -0.316894
     0.238730   -0.290771   17.009834
   C    H    N    O 
   245   170    10    40
Direct configuration=   385
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No title                                
           1
    16.519528    0.066735    0.253249
     0.044819   16.557871   -0.316859
     0.238796   -0.290734   17.009584
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.515360    0.068642    0.254328
     0.046713   16.557243   -0.317664
     0.239845   -0.291561   17.007731
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.514123    0.069208    0.254649
     0.047275   16.557057   -0.317903
     0.240157   -0.291807   17.007181
   C    H    N    O 
   245   170    10    40
Direct configuration=   388
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No title                                
           1
    16.509476    0.070941    0.255345
     0.049010   16.556458   -0.319228
     0.240814   -0.293174   17.005077
   C    H    N    O 
   245   170    10    40
Direct configuration=   389
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No title                                
           1
    16.505997    0.072239    0.255866
     0.050308   16.556009   -0.320219
     0.241306   -0.294197   17.003502
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.501349    0.073727    0.256399
     0.051811   16.555668   -0.322392
     0.241796   -0.296436   17.001768
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.497637    0.074915    0.256824
     0.053011   16.555395   -0.324128
     0.242188   -0.298224   17.000383
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.493978    0.075816    0.257336
     0.053937   16.554639   -0.326703
     0.242679   -0.300869   16.999046
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.491249    0.076489    0.257718
     0.054628   16.554075   -0.328624
     0.243045   -0.302842   16.998049
   C    H    N    O 
   245   170    10    40
Direct configuration=   394
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No title                                
           1
    16.489481    0.076279    0.258376
     0.054444   16.554183   -0.331547
     0.243722   -0.305860   16.997544
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.488521    0.076165    0.258733
     0.054344   16.554243   -0.333134
     0.244090   -0.307499   16.997270
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.487731    0.074408    0.259577
     0.052608   16.553178   -0.335845
     0.245009   -0.310311   16.996334
   C    H    N    O 
   245   170    10    40
Direct configuration=   397
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No title                                
           1
    16.487233    0.073299    0.260111
     0.051512   16.552505   -0.337558
     0.245590   -0.312086   16.995743
   C    H    N    O 
   245   170    10    40
Direct configuration=   398
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No title                                
           1
    16.486207    0.070447    0.261330
     0.048686   16.550541   -0.341167
     0.246916   -0.315819   16.994852
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.485486    0.068444    0.262186
     0.046702   16.549161   -0.343702
     0.247847   -0.318441   16.994226
   C    H    N    O 
   245   170    10    40
Direct configuration=   400
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No title                                
           1
    16.483262    0.065025    0.263971
     0.043311   16.545715   -0.348195
     0.249754   -0.323065   16.993286
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.482060    0.063178    0.264934
     0.041480   16.543854   -0.350622
     0.250783   -0.325562   16.992779
   C    H    N    O 
   245   170    10    40
Direct configuration=   402
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No title                                
           1
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     0.037969   16.540916   -0.356047
     0.252569   -0.331100   16.994350
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No title                                
           1
    16.478937    0.059071    0.266908
     0.037421   16.540457   -0.356894
     0.252848   -0.331965   16.994595
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.476585    0.055661    0.267389
     0.034072   16.538074   -0.361874
     0.253346   -0.337021   16.997605
   C    H    N    O 
   245   170    10    40
Direct configuration=   405
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No title                                
           1
    16.475990    0.054797    0.267511
     0.033224   16.537471   -0.363134
     0.253472   -0.338301   16.998367
   C    H    N    O 
   245   170    10    40
Direct configuration=   406
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No title                                
           1
    16.474611    0.051551    0.267173
     0.030052   16.536164   -0.367888
     0.253124   -0.343127   17.002095
   C    H    N    O 
   245   170    10    40
Direct configuration=   407
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No title                                
           1
    16.474089    0.050323    0.267046
     0.028851   16.535670   -0.369687
     0.252993   -0.344953   17.003506
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.473233    0.047255    0.266074
     0.025860   16.532514   -0.373228
     0.252015   -0.348521   17.005810
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.472889    0.046023    0.265684
     0.024658   16.531246   -0.374651
     0.251622   -0.349954   17.006736
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.471945    0.042888    0.264259
     0.021612   16.526757   -0.378185
     0.250193   -0.353512   17.007964
   C    H    N    O 
   245   170    10    40
Direct configuration=   411
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No title                                
           1
    16.471481    0.041346    0.263558
     0.020114   16.524550   -0.379924
     0.249490   -0.355262   17.008568
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.470981    0.037892    0.262659
     0.016732   16.518856   -0.382892
     0.248620   -0.358222   17.009550
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.470820    0.036776    0.262368
     0.015639   16.517016   -0.383851
     0.248339   -0.359178   17.009868
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.470897    0.033885    0.262402
     0.012789   16.511799   -0.386262
     0.248406   -0.361536   17.012231
   C    H    N    O 
   245   170    10    40
Direct configuration=   415
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No title                                
           1
    16.470913    0.033278    0.262409
     0.012191   16.510705   -0.386768
     0.248419   -0.362031   17.012727
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.470446    0.030602    0.262984
     0.009531   16.506122   -0.388556
     0.249018   -0.363740   17.015884
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.470227    0.029349    0.263253
     0.008287   16.503978   -0.389393
     0.249299   -0.364539   17.017362
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.469452    0.026745    0.263924
     0.005700   16.499565   -0.391344
     0.250004   -0.366436   17.019755
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.469096    0.025550    0.264232
     0.004513   16.497540   -0.392239
     0.250327   -0.367306   17.020852
   C    H    N    O 
   245   170    10    40
Direct configuration=   420
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No title                                
           1
    16.467174    0.023114    0.264799
     0.002099   16.492586   -0.394248
     0.250921   -0.369276   17.022086
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.466054    0.021695    0.265129
     0.000693   16.489700   -0.395418
     0.251267   -0.370423   17.022805
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.463887    0.019156    0.265282
    -0.001815   16.484513   -0.397375
     0.251459   -0.372376   17.022364
   C    H    N    O 
   245   170    10    40
Direct configuration=   423
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No title                                
           1
    16.462700    0.017765    0.265366
    -0.003190   16.481670   -0.398447
     0.251564   -0.373446   17.022123
   C    H    N    O 
   245   170    10    40
Direct configuration=   424
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No title                                
           1
    16.461557    0.015968    0.265336
    -0.004964   16.477531   -0.399586
     0.251581   -0.374589   17.020705
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.460420    0.014182    0.265306
    -0.006730   16.473415   -0.400717
     0.251597   -0.375726   17.019295
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.460616    0.013138    0.265297
    -0.007763   16.470927   -0.401227
     0.251636   -0.376244   17.017958
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.460826    0.012018    0.265286
    -0.008874   16.468254   -0.401775
     0.251677   -0.376801   17.016522
   C    H    N    O 
   245   170    10    40
Direct configuration=   428
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No title                                
           1
    16.461546    0.011414    0.265483
    -0.009481   16.466479   -0.401764
     0.251923   -0.376785   17.015411
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.462737    0.010416    0.265809
    -0.010487   16.463544   -0.401747
     0.252331   -0.376760   17.013573
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.463287    0.009977    0.266691
    -0.010948   16.461473   -0.401663
     0.253285   -0.376669   17.012076
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.464013    0.009397    0.267856
    -0.011556   16.458739   -0.401553
     0.254546   -0.376549   17.010100
   C    H    N    O 
   245   170    10    40
Direct configuration=   432
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No title                                
           1
    16.464330    0.008948    0.268544
    -0.012023   16.457146   -0.401470
     0.255292   -0.376466   17.008796
   C    H    N    O 
   245   170    10    40
Direct configuration=   433
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No title                                
           1
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    -0.013219   16.453069   -0.401257
     0.257203   -0.376251   17.005458
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.465332    0.007306    0.270616
    -0.013715   16.452396   -0.401349
     0.257554   -0.376359   17.004579
   C    H    N    O 
   245   170    10    40
Direct configuration=   435
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No title                                
           1
    16.465576    0.006679    0.271016
    -0.014349   16.451536   -0.401466
     0.258005   -0.376498   17.003454
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.466369    0.006077    0.271426
    -0.014962   16.451634   -0.401378
     0.258467   -0.376437   17.002697
   C    H    N    O 
   245   170    10    40
Direct configuration=   437
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No title                                
           1
    16.467686    0.005076    0.272107
    -0.015983   16.451799   -0.401230
     0.259234   -0.376334   17.001438
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.469140    0.004302    0.272314
    -0.016771   16.452706   -0.400787
     0.259492   -0.375915   17.001205
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.472074    0.002738    0.272732
    -0.018361   16.454539   -0.399893
     0.260013   -0.375068   17.000736
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.472844    0.002327    0.272842
    -0.018779   16.455019   -0.399658
     0.260150   -0.374846   17.000612
   C    H    N    O 
   245   170    10    40
Direct configuration=   441
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No title                                
           1
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    -0.019329   16.456680   -0.398822
     0.260416   -0.374030   17.000547
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.020158   16.459180   -0.397562
     0.260817   -0.372800   17.000448
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.481381    0.001127    0.273495
    -0.020060   16.460632   -0.396304
     0.261000   -0.371549   16.999758
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.483925    0.001266    0.273645
    -0.019951   16.462246   -0.394905
     0.261204   -0.370157   16.998990
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.486178    0.001878    0.273523
    -0.019369   16.463805   -0.393113
     0.261115   -0.368353   16.998141
   C    H    N    O 
   245   170    10    40
Direct configuration=   446
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No title                                
           1
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    -0.018476   16.466198   -0.390361
     0.260978   -0.365583   16.996838
   C    H    N    O 
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No title                                
           1
    16.491370    0.003752    0.273174
    -0.017574   16.467359   -0.388452
     0.260837   -0.363653   16.995564
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.493473    0.004884    0.272976
    -0.016480   16.468767   -0.386135
     0.260667   -0.361312   16.994020
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.494744    0.006141    0.272739
    -0.015249   16.470041   -0.384432
     0.260438   -0.359598   16.992566
   C    H    N    O 
   245   170    10    40
Direct configuration=   450
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No title                                
           1
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    -0.014014   16.471317   -0.382725
     0.260209   -0.357880   16.991110
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.496936    0.008677    0.272081
    -0.012758   16.472121   -0.381173
     0.259786   -0.356308   16.989722
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.498130    0.010335    0.271535
    -0.011124   16.473167   -0.379153
     0.259236   -0.354265   16.987918
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.499386    0.011701    0.271271
    -0.009781   16.474032   -0.377631
     0.258977   -0.352727   16.986400
   C    H    N    O 
   245   170    10    40
Direct configuration=   454
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No title                                
           1
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    -0.008558   16.474820   -0.376244
     0.258742   -0.351327   16.985018
   C    H    N    O 
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No title                                
           1
    16.502212    0.014211    0.270733
    -0.007322   16.475225   -0.374140
     0.258467   -0.349192   16.983042
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.503331    0.015054    0.270535
    -0.006500   16.475494   -0.372741
     0.258284   -0.347773   16.981728
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.504682    0.015921    0.270169
    -0.005663   16.475580   -0.370568
     0.257954   -0.345586   16.978902
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.505589    0.016503    0.269923
    -0.005101   16.475637   -0.369110
     0.257733   -0.344118   16.977005
   C    H    N    O 
   245   170    10    40
Direct configuration=   459
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No title                                
           1
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    -0.003835   16.474863   -0.366500
     0.257554   -0.341476   16.973294
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.506444    0.018352    0.269621
    -0.003308   16.474541   -0.365414
     0.257479   -0.340377   16.971749
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.505981    0.019840    0.269264
    -0.001862   16.473472   -0.362468
     0.257132   -0.337380   16.967985
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.505755    0.020567    0.269089
    -0.001155   16.472949   -0.361027
     0.256962   -0.335916   16.966146
   C    H    N    O 
   245   170    10    40
Direct configuration=   463
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No title                                
           1
    16.505133    0.022459    0.268482
     0.000703   16.472534   -0.358320
     0.256336   -0.333156   16.963097
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.504928    0.023081    0.268282
     0.001314   16.472398   -0.357428
     0.256130   -0.332248   16.962094
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.503685    0.025487    0.267317
     0.003700   16.472396   -0.355227
     0.255097   -0.329983   16.960278
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.503263    0.026302    0.266989
     0.004509   16.472396   -0.354481
     0.254746   -0.329215   16.959663
   C    H    N    O 
   245   170    10    40
Direct configuration=   467
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No title                                
           1
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     0.006912   16.472707   -0.352435
     0.253629   -0.327099   16.958691
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.501250    0.030252    0.265301
     0.008433   16.472904   -0.351142
     0.252922   -0.325761   16.958077
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.499537    0.032504    0.264198
     0.010676   16.472318   -0.349413
     0.251734   -0.323962   16.956818
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.498796    0.033478    0.263720
     0.011647   16.472064   -0.348666
     0.251220   -0.323183   16.956274
   C    H    N    O 
   245   170    10    40
Direct configuration=   471
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No title                                
           1
    16.497545    0.035250    0.263052
     0.013406   16.470668   -0.347028
     0.250495   -0.321469   16.955045
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.496819    0.036278    0.262664
     0.014427   16.469858   -0.346078
     0.250075   -0.320474   16.954332
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.495713    0.037665    0.262337
     0.015788   16.467967   -0.344037
     0.249713   -0.318345   16.952918
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.495212    0.038293    0.262188
     0.016405   16.467110   -0.343112
     0.249549   -0.317381   16.952277
   C    H    N    O 
   245   170    10    40
Direct configuration=   475
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No title                                
           1
    16.495354    0.039292    0.262241
     0.017372   16.465793   -0.341061
     0.249586   -0.315236   16.951915
   C    H    N    O 
   245   170    10    40
Direct configuration=   476
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No title                                
           1
    16.495413    0.039704    0.262262
     0.017771   16.465250   -0.340216
     0.249601   -0.314353   16.951765
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.495939    0.040161    0.262426
     0.018186   16.464412   -0.337712
     0.249757   -0.311746   16.952114
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.496089    0.040290    0.262473
     0.018304   16.464175   -0.337003
     0.249802   -0.311008   16.952213
   C    H    N    O 
   245   170    10    40
Direct configuration=   479
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No title                                
           1
    16.496461    0.039992    0.262424
     0.017974   16.464519   -0.334920
     0.249752   -0.308867   16.952555
   C    H    N    O 
   245   170    10    40
Direct configuration=   480
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No title                                
           1
    16.496601    0.039880    0.262405
     0.017850   16.464648   -0.334140
     0.249733   -0.308066   16.952682
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.496479    0.039223    0.262084
     0.017172   16.465097   -0.332426
     0.249410   -0.306319   16.952676
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.496443    0.039025    0.261988
     0.016968   16.465232   -0.331909
     0.249312   -0.305793   16.952674
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.495466    0.038296    0.261800
     0.016215   16.466149   -0.330250
     0.249119   -0.304119   16.952348
   C    H    N    O 
   245   170    10    40
Direct configuration=   484
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No title                                
           1
    16.495191    0.038092    0.261747
     0.016003   16.466406   -0.329784
     0.249065   -0.303650   16.952256
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.493938    0.037591    0.261428
     0.015482   16.467246   -0.328191
     0.248736   -0.302049   16.951454
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.493519    0.037424    0.261321
     0.015307   16.467527   -0.327658
     0.248626   -0.301513   16.951186
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.492507    0.036918    0.261117
     0.014775   16.468228   -0.325855
     0.248417   -0.299691   16.950519
   C    H    N    O 
   245   170    10    40
Direct configuration=   488
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No title                                
           1
    16.492219    0.036774    0.261059
     0.014623   16.468427   -0.325342
     0.248358   -0.299172   16.950329
   C    H    N    O 
   245   170    10    40
Direct configuration=   489
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No title                                
           1
    16.491514    0.036407    0.261050
     0.014225   16.468894   -0.323367
     0.248351   -0.297168   16.949663
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.491130    0.036208    0.261045
     0.014008   16.469149   -0.322291
     0.248347   -0.296075   16.949300
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.490017    0.035666    0.260979
     0.013433   16.469422   -0.320170
     0.248282   -0.293924   16.948359
   C    H    N    O 
   245   170    10    40
Direct configuration=   492
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No title                                
           1
    16.489519    0.035424    0.260950
     0.013176   16.469545   -0.319221
     0.248253   -0.292962   16.947938
   C    H    N    O 
   245   170    10    40
Direct configuration=   493
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No title                                
           1
    16.488036    0.034535    0.261046
     0.012255   16.469500   -0.317357
     0.248368   -0.291089   16.946268
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.487522    0.034226    0.261079
     0.011935   16.469484   -0.316711
     0.248407   -0.290440   16.945689
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.485464    0.032746    0.261567
     0.010423   16.469918   -0.315295
     0.248933   -0.289053   16.943653
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.484644    0.032156    0.261761
     0.009820   16.470090   -0.314730
     0.249143   -0.288500   16.942841
   C    H    N    O 
   245   170    10    40
Direct configuration=   497
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No title                                
           1
    16.482618    0.030363    0.262689
     0.007994   16.471287   -0.313918
     0.250129   -0.287754   16.940695
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.481988    0.029805    0.262977
     0.007426   16.471659   -0.313665
     0.250436   -0.287522   16.940027
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.479884    0.027605    0.264353
     0.005193   16.473633   -0.313430
     0.251892   -0.287392   16.937811
   C    H    N    O 
   245   170    10    40
Direct configuration=   500
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No title                                
           1
    16.479193    0.026882    0.264804
     0.004459   16.474281   -0.313353
     0.252369   -0.287349   16.937083
   C    H    N    O 
   245   170    10    40
Direct configuration=   501
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No title                                
           1
    16.476772    0.024501    0.266513
     0.002036   16.477396   -0.313063
     0.254167   -0.287187   16.934782
   C    H    N    O 
   245   170    10    40
Direct configuration=   502
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No title                                
           1
    16.476022    0.023763    0.267042
     0.001286   16.478360   -0.312973
     0.254724   -0.287136   16.934070
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.473672    0.021712    0.268913
    -0.000812   16.481360   -0.312627
     0.256688   -0.286916   16.931459
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.473654    0.021696    0.268928
    -0.000828   16.481383   -0.312625
     0.256703   -0.286914   16.931439
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.472159    0.020074    0.271003
    -0.002501   16.484404   -0.312235
     0.258878   -0.286636   16.929121
   C    H    N    O 
   245   170    10    40
Direct configuration=   506
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No title                                
           1
    16.471984    0.019884    0.271246
    -0.002697   16.484758   -0.312189
     0.259133   -0.286604   16.928849
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.470617    0.019156    0.272625
    -0.003463   16.487079   -0.311567
     0.260574   -0.286055   16.926825
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.470297    0.018986    0.272948
    -0.003643   16.487622   -0.311421
     0.260912   -0.285926   16.926351
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.469666    0.018593    0.274051
    -0.004061   16.489728   -0.311338
     0.262066   -0.285910   16.924957
   C    H    N    O 
   245   170    10    40
Direct configuration=   510
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No title                                
           1
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    -0.004112   16.489987   -0.311327
     0.262208   -0.285908   16.924786
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.468831    0.018118    0.275124
    -0.004558   16.491760   -0.311414
     0.263184   -0.286055   16.923728
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.468682    0.018034    0.275309
    -0.004646   16.492109   -0.311432
     0.263376   -0.286084   16.923520
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.467843    0.017531    0.276418
    -0.005163   16.494065   -0.311946
     0.264515   -0.286657   16.923322
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.467690    0.017440    0.276621
    -0.005258   16.494422   -0.312040
     0.264723   -0.286762   16.923286
   C    H    N    O 
   245   170    10    40
Direct configuration=   515
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No title                                
           1
    16.466759    0.016511    0.277875
    -0.006201   16.496668   -0.312769
     0.266017   -0.287566   16.923114
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.466591    0.016344    0.278101
    -0.006371   16.497072   -0.312900
     0.266250   -0.287711   16.923083
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.465695    0.015238    0.279726
    -0.007504   16.499625   -0.313405
     0.267918   -0.288283   16.923550
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.465407    0.014883    0.280247
    -0.007867   16.500444   -0.313567
     0.268453   -0.288467   16.923700
   C    H    N    O 
   245   170    10    40
Direct configuration=   519
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No title                                
           1
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    -0.008915   16.502986   -0.313963
     0.270195   -0.288932   16.923752
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.465240    0.013840    0.281970
    -0.008941   16.503050   -0.313973
     0.270239   -0.288943   16.923753
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.465238    0.012867    0.283637
    -0.009947   16.504896   -0.314138
     0.271977   -0.289171   16.923253
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.465238    0.012767    0.283808
    -0.010050   16.505085   -0.314155
     0.272156   -0.289194   16.923202
   C    H    N    O 
   245   170    10    40
Direct configuration=   523
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No title                                
           1
    16.465562    0.011947    0.285192
    -0.010900   16.506429   -0.314130
     0.273604   -0.289211   16.922863
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.011095   16.506736   -0.314124
     0.273936   -0.289215   16.922786
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.465535    0.011008    0.286259
    -0.011866   16.507670   -0.313864
     0.274723   -0.288983   16.922471
   C    H    N    O 
   245   170    10    40
Direct configuration=   526
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No title                                
           1
    16.465516    0.010871    0.286396
    -0.012008   16.507842   -0.313817
     0.274868   -0.288941   16.922413
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.465126    0.010258    0.287172
    -0.012642   16.508945   -0.313553
     0.275660   -0.288690   16.922928
   C    H    N    O 
   245   170    10    40
Direct configuration=   528
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No title                                
           1
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    -0.012837   16.509284   -0.313472
     0.275904   -0.288612   16.923086
   C    H    N    O 
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No title                                
           1
    16.463759    0.009576    0.287605
    -0.013342   16.510287   -0.313085
     0.276080   -0.288230   16.923728
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.463464    0.009460    0.287651
    -0.013461   16.510524   -0.312994
     0.276121   -0.288140   16.923879
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.461958    0.008964    0.287683
    -0.013966   16.511772   -0.312560
     0.276127   -0.287714   16.924494
   C    H    N    O 
   245   170    10    40
Direct configuration=   532
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No title                                
           1
    16.461233    0.008725    0.287698
    -0.014209   16.512372   -0.312352
     0.276129   -0.287509   16.924789
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.459870    0.008551    0.287729
    -0.014393   16.513188   -0.311832
     0.276146   -0.286999   16.924499
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.459150    0.008459    0.287745
    -0.014489   16.513619   -0.311557
     0.276155   -0.286730   16.924345
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.458046    0.008369    0.287818
    -0.014593   16.514421   -0.310873
     0.276222   -0.286054   16.923773
   C    H    N    O 
   245   170    10    40
Direct configuration=   536
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No title                                
           1
    16.457148    0.008295    0.287877
    -0.014678   16.515074   -0.310314
     0.276277   -0.285504   16.923307
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.456581    0.008368    0.288499
    -0.014627   16.516193   -0.309685
     0.276915   -0.284887   16.922738
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.456262    0.008410    0.288850
    -0.014598   16.516825   -0.309329
     0.277276   -0.284538   16.922416
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.456153    0.008540    0.290035
    -0.014500   16.517939   -0.308748
     0.278493   -0.283963   16.922223
   C    H    N    O 
   245   170    10    40
Direct configuration=   540
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No title                                
           1
    16.456097    0.008607    0.290649
    -0.014450   16.518517   -0.308446
     0.279124   -0.283664   16.922122
   C    H    N    O 
   245   170    10    40
Direct configuration=   541
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No title                                
           1
    16.456072    0.008635    0.292108
    -0.014458   16.519739   -0.307974
     0.280622   -0.283200   16.922157
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.456058    0.008651    0.292906
    -0.014462   16.520407   -0.307716
     0.281442   -0.282946   16.922175
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.455342    0.008589    0.294583
    -0.014560   16.521797   -0.307466
     0.283164   -0.282722   16.921706
   C    H    N    O 
   245   170    10    40
Direct configuration=   544
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No title                                
           1
    16.455009    0.008560    0.295364
    -0.014606   16.522444   -0.307349
     0.283965   -0.282618   16.921488
   C    H    N    O 
   245   170    10    40
Direct configuration=   545
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No title                                
           1
    16.453902    0.008491    0.296921
    -0.014706   16.523943   -0.307259
     0.285554   -0.282558   16.921203
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.453240    0.008450    0.297853
    -0.014766   16.524840   -0.307206
     0.286505   -0.282521   16.921033
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.451799    0.008569    0.298873
    -0.014666   16.526512   -0.307137
     0.287530   -0.282480   16.920857
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.451085    0.008628    0.299379
    -0.014616   16.527341   -0.307103
     0.288038   -0.282460   16.920770
   C    H    N    O 
   245   170    10    40
Direct configuration=   549
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No title                                
           1
    16.449964    0.009063    0.300257
    -0.014197   16.529381   -0.307063
     0.288912   -0.282443   16.920908
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.449381    0.009289    0.300714
    -0.013978   16.530442   -0.307042
     0.289366   -0.282434   16.920980
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.448457    0.009965    0.301456
    -0.013318   16.532504   -0.306793
     0.290097   -0.282197   16.921236
   C    H    N    O 
   245   170    10    40
Direct configuration=   552
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No title                                
           1
    16.447966    0.010324    0.301850
    -0.012967   16.533597   -0.306661
     0.290485   -0.282072   16.921372
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.447604    0.011149    0.302837
    -0.012163   16.535663   -0.306330
     0.291477   -0.281751   16.921529
   C    H    N    O 
   245   170    10    40
Direct configuration=   554
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No title                                
           1
    16.447489    0.011411    0.303151
    -0.011908   16.536320   -0.306225
     0.291792   -0.281649   16.921579
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.447292    0.012162    0.304439
    -0.011181   16.537693   -0.306086
     0.293106   -0.281521   16.921315
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.447197    0.012525    0.305062
    -0.010829   16.538358   -0.306019
     0.293741   -0.281459   16.921187
   C    H    N    O 
   245   170    10    40
Direct configuration=   557
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No title                                
           1
    16.446883    0.012894    0.306564
    -0.010489   16.539525   -0.305842
     0.295284   -0.281300   16.920690
   C    H    N    O 
   245   170    10    40
Direct configuration=   558
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No title                                
           1
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    -0.010343   16.540028   -0.305765
     0.295949   -0.281232   16.920475
   C    H    N    O 
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No title                                
           1
    16.446559    0.013167    0.308781
    -0.010259   16.541217   -0.305764
     0.297567   -0.281258   16.919986
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.446495    0.013205    0.309314
    -0.010230   16.541621   -0.305764
     0.298116   -0.281266   16.919819
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.446294    0.013280    0.310783
    -0.010181   16.542909   -0.305860
     0.299624   -0.281386   16.919730
   C    H    N    O 
   245   170    10    40
Direct configuration=   562
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No title                                
           1
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    -0.010162   16.543416   -0.305898
     0.300217   -0.281434   16.919695
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.445931    0.013287    0.312209
    -0.010199   16.544506   -0.306036
     0.301081   -0.281588   16.919976
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.445804    0.013277    0.312589
    -0.010215   16.544994   -0.306097
     0.301467   -0.281657   16.920102
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.445323    0.013297    0.312942
    -0.010201   16.545710   -0.306167
     0.301822   -0.281740   16.920081
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.445145    0.013304    0.313072
    -0.010196   16.545974   -0.306193
     0.301952   -0.281771   16.920074
   C    H    N    O 
   245   170    10    40
Direct configuration=   567
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No title                                
           1
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    -0.010239   16.546472   -0.306061
     0.302019   -0.281647   16.920004
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.444396    0.013238    0.313190
    -0.010269   16.546803   -0.305973
     0.302063   -0.281564   16.919957
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.443778    0.013007    0.313245
    -0.010508   16.547067   -0.305624
     0.302116   -0.281220   16.919748
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.443391    0.012863    0.313280
    -0.010658   16.547232   -0.305406
     0.302149   -0.281004   16.919617
   C    H    N    O 
   245   170    10    40
Direct configuration=   571
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No title                                
           1
    16.442636    0.012592    0.313602
    -0.010945   16.547377   -0.304928
     0.302476   -0.280528   16.919356
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.442312    0.012476    0.313740
    -0.011069   16.547438   -0.304723
     0.302617   -0.280324   16.919244
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.441291    0.012098    0.314212
    -0.011468   16.547378   -0.304123
     0.303094   -0.279722   16.918983
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.440686    0.011874    0.314492
    -0.011705   16.547342   -0.303768
     0.303377   -0.279364   16.918828
   C    H    N    O 
   245   170    10    40
Direct configuration=   575
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No title                                
           1
    16.439868    0.011376    0.315051
    -0.012225   16.547268   -0.303299
     0.303947   -0.278894   16.918789
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.439671    0.011257    0.315186
    -0.012350   16.547250   -0.303186
     0.304084   -0.278781   16.918780
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.438839    0.010877    0.315510
    -0.012744   16.547074   -0.302789
     0.304409   -0.278379   16.918757
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.438370    0.010664    0.315693
    -0.012967   16.546975   -0.302565
     0.304592   -0.278152   16.918744
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.437560    0.010121    0.315901
    -0.013523   16.546899   -0.302206
     0.304800   -0.277794   16.918749
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.013739   16.546870   -0.302067
     0.304880   -0.277655   16.918751
   C    H    N    O 
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No title                                
           1
    16.436432    0.009118    0.315961
    -0.014539   16.546805   -0.301859
     0.304863   -0.277461   16.918485
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.436032    0.008729    0.315951
    -0.014932   16.546774   -0.301757
     0.304854   -0.277366   16.918354
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.435185    0.007839    0.315925
    -0.015831   16.546657   -0.301548
     0.304836   -0.277176   16.917870
   C    H    N    O 
   245   170    10    40
Direct configuration=   584
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No title                                
           1
    16.434951    0.007594    0.315918
    -0.016079   16.546625   -0.301490
     0.304831   -0.277123   16.917737
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.433923    0.006519    0.316137
    -0.017165   16.546668   -0.301407
     0.305064   -0.277067   16.917246
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.433664    0.006248    0.316192
    -0.017440   16.546679   -0.301385
     0.305123   -0.277053   16.917123
   C    H    N    O 
   245   170    10    40
Direct configuration=   587
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No title                                
           1
    16.432633    0.005246    0.316496
    -0.018454   16.546895   -0.301366
     0.305440   -0.277060   16.916854
   C    H    N    O 
   245   170    10    40
Direct configuration=   588
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No title                                
           1
    16.432124    0.004751    0.316647
    -0.018954   16.547002   -0.301357
     0.305596   -0.277064   16.916721
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.431391    0.003995    0.317100
    -0.019723   16.547552   -0.301377
     0.306057   -0.277103   16.916945
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.431094    0.003689    0.317283
    -0.020034   16.547774   -0.301386
     0.306244   -0.277120   16.917036
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.430203    0.003015    0.317640
    -0.020716   16.548546   -0.301466
     0.306604   -0.277224   16.917158
   C    H    N    O 
   245   170    10    40
Direct configuration=   592
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No title                                
           1
    16.429900    0.002786    0.317761
    -0.020948   16.548809   -0.301493
     0.306726   -0.277260   16.917200
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.429090    0.002175    0.317866
    -0.021559   16.549434   -0.301798
     0.306827   -0.277591   16.917308
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.428759    0.001926    0.317909
    -0.021808   16.549689   -0.301922
     0.306868   -0.277727   16.917353
   C    H    N    O 
   245   170    10    40
Direct configuration=   595
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No title                                
           1
    16.427994    0.001333    0.317762
    -0.022393   16.550013   -0.302381
     0.306713   -0.278213   16.917307
   C    H    N    O 
   245   170    10    40
Direct configuration=   596
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No title                                
           1
    16.427690    0.001098    0.317703
    -0.022625   16.550141   -0.302563
     0.306652   -0.278406   16.917288
   C    H    N    O 
   245   170    10    40
Direct configuration=   597
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No title                                
           1
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    -0.023388   16.550598   -0.303138
     0.306368   -0.279015   16.917301
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.426810   -0.000058    0.317288
    -0.023763   16.550822   -0.303421
     0.306228   -0.279315   16.917308
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.426260   -0.000944    0.316940
    -0.024637   16.551337   -0.304092
     0.305871   -0.280025   16.917443
   C    H    N    O 
   245   170    10    40
Direct configuration=   600
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No title                                
           1
    16.426070   -0.001250    0.316820
    -0.024938   16.551514   -0.304324
     0.305748   -0.280270   16.917490
   C    H    N    O 
   245   170    10    40
Direct configuration=   601
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No title                                
           1
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    -0.025728   16.552140   -0.304900
     0.305772   -0.280881   16.917617
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.425463   -0.002438    0.316850
    -0.026118   16.552449   -0.305185
     0.305784   -0.281183   16.917680
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.424929   -0.003197    0.317150
    -0.026875   16.553154   -0.305803
     0.306093   -0.281837   16.917852
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.424674   -0.003559    0.317293
    -0.027237   16.553490   -0.306098
     0.306240   -0.282150   16.917934
   C    H    N    O 
   245   170    10    40
Direct configuration=   605
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No title                                
           1
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    -0.027968   16.554183   -0.306778
     0.306692   -0.282869   16.917935
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.423673   -0.004624    0.317932
    -0.028300   16.554497   -0.307086
     0.306898   -0.283195   16.917935
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.422758   -0.005275    0.318401
    -0.028950   16.555175   -0.307811
     0.307376   -0.283960   16.917871
   C    H    N    O 
   245   170    10    40
Direct configuration=   608
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No title                                
           1
    16.422310   -0.005594    0.318631
    -0.029268   16.555506   -0.308165
     0.307610   -0.284334   16.917840
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.421343   -0.006255    0.318856
    -0.029923   16.556022   -0.308914
     0.307834   -0.285118   16.917913
   C    H    N    O 
   245   170    10    40
Direct configuration=   610
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No title                                
           1
    16.420899   -0.006559    0.318959
    -0.030223   16.556259   -0.309258
     0.307936   -0.285478   16.917947
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.420000   -0.007327    0.318796
    -0.030978   16.556738   -0.310045
     0.307763   -0.286303   16.918031
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.419530   -0.007730    0.318711
    -0.031373   16.556989   -0.310457
     0.307672   -0.286736   16.918075
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.418628   -0.008445    0.318275
    -0.032070   16.557261   -0.311173
     0.307220   -0.287488   16.917994
   C    H    N    O 
   245   170    10    40
Direct configuration=   614
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No title                                
           1
    16.418215   -0.008772    0.318076
    -0.032389   16.557385   -0.311501
     0.307013   -0.287832   16.917957
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.417398   -0.009490    0.317590
    -0.033089   16.557512   -0.312161
     0.306516   -0.288528   16.917642
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.417001   -0.009839    0.317354
    -0.033429   16.557573   -0.312481
     0.306274   -0.288866   16.917489
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.416202   -0.010477    0.317051
    -0.034054   16.557585   -0.313071
     0.305962   -0.289485   16.917271
   C    H    N    O 
   245   170    10    40
Direct configuration=   618
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No title                                
           1
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    -0.034539   16.557593   -0.313528
     0.305720   -0.289965   16.917101
   C    H    N    O 
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No title                                
           1
    16.414790   -0.011486    0.316882
    -0.035048   16.557660   -0.313984
     0.305781   -0.290441   16.917099
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.414342   -0.011777    0.316919
    -0.035336   16.557697   -0.314241
     0.305816   -0.290710   16.917098
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.413624   -0.012364    0.317227
    -0.035924   16.557832   -0.314690
     0.306132   -0.291183   16.917009
   C    H    N    O 
   245   170    10    40
Direct configuration=   622
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No title                                
           1
    16.413230   -0.012685    0.317396
    -0.036246   16.557905   -0.314936
     0.306305   -0.291441   16.916961
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.412657   -0.013355    0.317934
    -0.036923   16.558244   -0.315304
     0.306864   -0.291839   16.916795
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.412282   -0.013794    0.318286
    -0.037367   16.558466   -0.315546
     0.307230   -0.292099   16.916687
   C    H    N    O 
   245   170    10    40
Direct configuration=   625
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No title                                
           1
    16.411639   -0.014469    0.318720
    -0.038050   16.559019   -0.315777
     0.307683   -0.292362   16.916374
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.411282   -0.014844    0.318961
    -0.038430   16.559326   -0.315905
     0.307934   -0.292508   16.916201
   C    H    N    O 
   245   170    10    40
Direct configuration=   627
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No title                                
           1
    16.410826   -0.015517    0.319093
    -0.039106   16.559963   -0.316078
     0.308079   -0.292714   16.915912
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.410505   -0.015991    0.319185
    -0.039582   16.560411   -0.316199
     0.308181   -0.292858   16.915709
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.410120   -0.016542    0.319075
    -0.040135   16.561098   -0.316238
     0.308079   -0.292930   16.915223
   C    H    N    O 
   245   170    10    40
Direct configuration=   630
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No title                                
           1
    16.409913   -0.016839    0.319016
    -0.040432   16.561467   -0.316259
     0.308024   -0.292969   16.914962
   C    H    N    O 
   245   170    10    40
Direct configuration=   631
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No title                                
           1
    16.409812   -0.017097    0.318874
    -0.040690   16.562022   -0.316119
     0.307889   -0.292848   16.914550
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409733   -0.017299    0.318763
    -0.040894   16.562459   -0.316009
     0.307783   -0.292754   16.914226
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409694   -0.017399    0.318708
    -0.040994   16.562674   -0.315955
     0.307731   -0.292707   16.914067
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409598   -0.017568    0.318580
    -0.041166   16.563032   -0.315777
     0.307607   -0.292541   16.913733
   C    H    N    O 
   245   170    10    40
Direct configuration=   635
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No title                                
           1
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    -0.041373   16.563465   -0.315562
     0.307457   -0.292342   16.913328
   C    H    N    O 
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No title                                
           1
    16.409249   -0.018183    0.318117
    -0.041788   16.564330   -0.315132
     0.307158   -0.291942   16.912520
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409359   -0.017990    0.318263
    -0.041592   16.563921   -0.315335
     0.307299   -0.292130   16.912902
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409314   -0.018116    0.318353
    -0.041726   16.564267   -0.315038
     0.307402   -0.291843   16.912503
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409267   -0.018244    0.318446
    -0.041864   16.564621   -0.314734
     0.307507   -0.291549   16.912096
   C    H    N    O 
   245   170    10    40
Direct configuration=   640
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No title                                
           1
    16.409415   -0.018187    0.318793
    -0.041819   16.564915   -0.314382
     0.307874   -0.291199   16.911764
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409496   -0.018156    0.318985
    -0.041795   16.565077   -0.314188
     0.308076   -0.291007   16.911580
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409676   -0.018192    0.319407
    -0.041847   16.565332   -0.313810
     0.308522   -0.290633   16.911227
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.409776   -0.018213    0.319644
    -0.041877   16.565475   -0.313598
     0.308773   -0.290422   16.911029
   C    H    N    O 
   245   170    10    40
Direct configuration=   644
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No title                                
           1
    16.410051   -0.018176    0.320021
    -0.041856   16.565730   -0.313186
     0.309171   -0.290009   16.910779
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.410361   -0.018135    0.320446
    -0.041832   16.566017   -0.312722
     0.309620   -0.289544   16.910499
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.410490   -0.018125    0.320494
    -0.041830   16.566174   -0.312349
     0.309678   -0.289172   16.910176
   C    H    N    O 
   245   170    10    40
Direct configuration=   647
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No title                                
           1
    16.410603   -0.018117    0.320535
    -0.041829   16.566311   -0.312024
     0.309729   -0.288848   16.909895
   C    H    N    O 
   245   170    10    40
Direct configuration=   648
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No title                                
           1
    16.410870   -0.018283    0.320389
    -0.042002   16.566548   -0.311668
     0.309595   -0.288499   16.909513
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.411102   -0.018428    0.320263
    -0.042151   16.566753   -0.311359
     0.309478   -0.288196   16.909182
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.411549   -0.018610    0.319896
    -0.042337   16.567032   -0.310965
     0.309120   -0.287812   16.908760
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.411872   -0.018742    0.319630
    -0.042472   16.567233   -0.310680
     0.308861   -0.287534   16.908455
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.412424   -0.018947    0.319266
    -0.042679   16.567485   -0.310347
     0.308508   -0.287210   16.908071
   C    H    N    O 
   245   170    10    40
Direct configuration=   653
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No title                                
           1
    16.412790   -0.019082    0.319025
    -0.042816   16.567652   -0.310126
     0.308274   -0.286995   16.907815
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.413250   -0.019270    0.318856
    -0.043008   16.567859   -0.309902
     0.308120   -0.286781   16.907436
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.413543   -0.019389    0.318749
    -0.043130   16.567991   -0.309758
     0.308022   -0.286644   16.907195
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.413855   -0.019492    0.318718
    -0.043237   16.568148   -0.309523
     0.308005   -0.286416   16.906798
   C    H    N    O 
   245   170    10    40
Direct configuration=   657
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No title                                
           1
    16.414194   -0.019603    0.318684
    -0.043354   16.568317   -0.309267
     0.307988   -0.286168   16.906367
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.414477   -0.019763    0.318765
    -0.043525   16.568715   -0.308885
     0.308091   -0.285799   16.905795
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.414673   -0.019874    0.318821
    -0.043644   16.568992   -0.308620
     0.308162   -0.285543   16.905399
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.414839   -0.020210    0.318827
    -0.043994   16.569473   -0.308083
     0.308190   -0.285022   16.904724
   C    H    N    O 
   245   170    10    40
Direct configuration=   661
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No title                                
           1
    16.414925   -0.020384    0.318830
    -0.044174   16.569720   -0.307807
     0.308205   -0.284754   16.904377
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415018   -0.020804    0.318619
    -0.044606   16.570274   -0.307193
     0.308009   -0.284157   16.903777
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415078   -0.021072    0.318484
    -0.044882   16.570627   -0.306802
     0.307884   -0.283777   16.903395
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415085   -0.021627    0.318108
    -0.045444   16.571174   -0.306270
     0.307520   -0.283267   16.902752
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415092   -0.022166    0.317742
    -0.045991   16.571705   -0.305753
     0.307165   -0.282771   16.902126
   C    H    N    O 
   245   170    10    40
Direct configuration=   666
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No title                                
           1
    16.415173   -0.022960    0.317218
    -0.046790   16.571971   -0.305379
     0.306652   -0.282421   16.901554
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415224   -0.023465    0.316884
    -0.047298   16.572141   -0.305140
     0.306325   -0.282197   16.901189
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415206   -0.024336    0.316416
    -0.048175   16.572259   -0.304807
     0.305868   -0.281885   16.900734
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415197   -0.024780    0.316178
    -0.048622   16.572319   -0.304637
     0.305635   -0.281726   16.900502
   C    H    N    O 
   245   170    10    40
Direct configuration=   670
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No title                                
           1
    16.415199   -0.025640    0.315953
    -0.049492   16.572406   -0.304298
     0.305423   -0.281403   16.900253
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415200   -0.026082    0.315838
    -0.049939   16.572451   -0.304123
     0.305315   -0.281237   16.900125
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415102   -0.026916    0.315769
    -0.050788   16.572597   -0.303661
     0.305258   -0.280785   16.900073
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.415028   -0.027538    0.315717
    -0.051422   16.572706   -0.303316
     0.305215   -0.280448   16.900034
   C    H    N    O 
   245   170    10    40
Direct configuration=   674
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No title                                
           1
    16.414912   -0.028178    0.315822
    -0.052080   16.572911   -0.302755
     0.305335   -0.279892   16.899929
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.414744   -0.029107    0.315975
    -0.053035   16.573208   -0.301938
     0.305509   -0.279084   16.899776
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.414655   -0.029706    0.315946
    -0.053653   16.573286   -0.301209
     0.305493   -0.278358   16.899558
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.414592   -0.030130    0.315925
    -0.054091   16.573342   -0.300694
     0.305482   -0.277844   16.899404
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.054879   16.573236   -0.299829
     0.305303   -0.276977   16.899276
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.414205   -0.031536    0.315583
    -0.055533   16.573149   -0.299111
     0.305154   -0.276259   16.899170
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.413856   -0.032154    0.315376
    -0.056168   16.573014   -0.298336
     0.304949   -0.275481   16.899038
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.413534   -0.032724    0.315184
    -0.056753   16.572889   -0.297622
     0.304759   -0.274764   16.898917
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.412889   -0.033866    0.314802
    -0.057924   16.572640   -0.296192
     0.304379   -0.273329   16.898674
   C    H    N    O 
   245   170    10    40
Direct configuration=   683
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No title                                
           1
    16.413347   -0.033056    0.315073
    -0.057093   16.572817   -0.297206
     0.304649   -0.274347   16.898846
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.412972   -0.033692    0.314828
    -0.057742   16.572647   -0.296605
     0.304402   -0.273745   16.898780
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.412006   -0.035331    0.314194
    -0.059412   16.572210   -0.295054
     0.303766   -0.272192   16.898608
   C    H    N    O 
   245   170    10    40
Direct configuration=   686
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No title                                
           1
    16.411482   -0.036468    0.313920
    -0.060569   16.571804   -0.294315
     0.303493   -0.271454   16.898665
   C    H    N    O 
   245   170    10    40
Direct configuration=   687
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No title                                
           1
    16.411106   -0.037285    0.313724
    -0.061399   16.571512   -0.293785
     0.303298   -0.270923   16.898706
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.410568   -0.038251    0.313565
    -0.062380   16.571045   -0.293322
     0.303142   -0.270463   16.898664
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.410216   -0.038885    0.313461
    -0.063024   16.570739   -0.293018
     0.303040   -0.270160   16.898636
   C    H    N    O 
   245   170    10    40
Direct configuration=   690
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No title                                
           1
    16.409688   -0.039974    0.313374
    -0.064127   16.570278   -0.292671
     0.302960   -0.269820   16.898625
   C    H    N    O 
   245   170    10    40
Direct configuration=   691
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No title                                
           1
    16.409375   -0.040620    0.313323
    -0.064782   16.570005   -0.292465
     0.302913   -0.269617   16.898619
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.408943   -0.041664    0.313130
    -0.065839   16.569599   -0.292106
     0.302727   -0.269267   16.898488
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.408733   -0.042173    0.313036
    -0.066355   16.569401   -0.291930
     0.302636   -0.269095   16.898425
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.408561   -0.043082    0.312763
    -0.067277   16.569130   -0.291440
     0.302368   -0.268610   16.898392
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.408457   -0.043630    0.312598
    -0.067833   16.568967   -0.291145
     0.302207   -0.268317   16.898373
   C    H    N    O 
   245   170    10    40
Direct configuration=   696
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No title                                
           1
    16.408084   -0.044278    0.312101
    -0.068489   16.568790   -0.290573
     0.301703   -0.267747   16.898236
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.407762   -0.044839    0.311671
    -0.069056   16.568637   -0.290078
     0.301267   -0.267254   16.898118
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.407147   -0.045317    0.311239
    -0.069536   16.568437   -0.289680
     0.300823   -0.266859   16.897947
   C    H    N    O 
   245   170    10    40
Direct configuration=   699
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No title                                
           1
    16.406654   -0.045700    0.310893
    -0.069922   16.568277   -0.289362
     0.300467   -0.266542   16.897810
   C    H    N    O 
   245   170    10    40
Direct configuration=   700
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No title                                
           1
    16.405796   -0.046039    0.310402
    -0.070258   16.568039   -0.289060
     0.299956   -0.266243   16.897592
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.405216   -0.046269    0.310070
    -0.070486   16.567878   -0.288856
     0.299610   -0.266041   16.897445
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.404623   -0.046634    0.309596
    -0.070848   16.567955   -0.288661
     0.299117   -0.265851   16.897455
   C    H    N    O 
   245   170    10    40
Direct configuration=   703
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No title                                
           1
    16.404347   -0.046805    0.309375
    -0.071016   16.567990   -0.288570
     0.298888   -0.265763   16.897461
   C    H    N    O 
   245   170    10    40
Direct configuration=   704
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No title                                
           1
    16.404057   -0.047259    0.309140
    -0.071472   16.568289   -0.288381
     0.298643   -0.265580   16.897719
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.403911   -0.047488    0.309020
    -0.071702   16.568440   -0.288285
     0.298519   -0.265487   16.897850
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.403887   -0.047788    0.308827
    -0.072004   16.568913   -0.288110
     0.298324   -0.265322   16.897892
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.403860   -0.048131    0.308606
    -0.072349   16.569455   -0.287910
     0.298101   -0.265132   16.897939
   C    H    N    O 
   245   170    10    40
Direct configuration=   708
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No title                                
           1
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    -0.072856   16.569669   -0.287598
     0.297765   -0.264836   16.897526
   C    H    N    O 
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No title                                
           1
    16.403454   -0.049193    0.307893
    -0.073418   16.569906   -0.287254
     0.297394   -0.264508   16.897070
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.403130   -0.049644    0.307447
    -0.073872   16.570061   -0.286835
     0.296946   -0.264101   16.896636
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.402734   -0.050196    0.306902
    -0.074427   16.570251   -0.286324
     0.296398   -0.263604   16.896105
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.401942   -0.051301    0.305813
    -0.075538   16.570631   -0.285300
     0.295302   -0.262610   16.895043
   C    H    N    O 
   245   170    10    40
Direct configuration=   713
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No title                                
           1
    16.402410   -0.050648    0.306457
    -0.074881   16.570407   -0.285905
     0.295950   -0.263197   16.895671
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.401914   -0.051146    0.305763
    -0.075381   16.570540   -0.285331
     0.295245   -0.262634   16.895195
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.400664   -0.052401    0.304015
    -0.076638   16.570874   -0.283885
     0.293469   -0.261217   16.893997
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.401055   -0.052009    0.304561
    -0.076245   16.570770   -0.284337
     0.294024   -0.261660   16.894371
   C    H    N    O 
   245   170    10    40
Direct configuration=   717
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No title                                
           1
    16.400568   -0.052690    0.303616
    -0.076926   16.571104   -0.283698
     0.293058   -0.261033   16.894192
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.077726   16.571498   -0.282946
     0.291922   -0.260296   16.893981
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.399141   -0.054226    0.301348
    -0.078455   16.571772   -0.282307
     0.290733   -0.259671   16.893753
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.397908   -0.055286    0.299680
    -0.079507   16.572168   -0.281387
     0.289019   -0.258771   16.893423
   C    H    N    O 
   245   170    10    40
Direct configuration=   721
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No title                                
           1
    16.398377   -0.054883    0.300315
    -0.079107   16.572017   -0.281737
     0.289671   -0.259114   16.893549
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.397296   -0.055636    0.299293
    -0.079851   16.572243   -0.281365
     0.288624   -0.258767   16.892909
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.396683   -0.056062    0.298714
    -0.080273   16.572371   -0.281154
     0.288031   -0.258570   16.892546
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.395076   -0.057039    0.297674
    -0.081240   16.572061   -0.280906
     0.286975   -0.258361   16.891011
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.394819   -0.057195    0.297508
    -0.081394   16.572012   -0.280867
     0.286807   -0.258328   16.890766
   C    H    N    O 
   245   170    10    40
Direct configuration=   726
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No title                                
           1
    16.393805   -0.058056    0.296807
    -0.082252   16.571775   -0.280680
     0.286105   -0.258175   16.889388
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.393430   -0.058375    0.296547
    -0.082569   16.571687   -0.280610
     0.285846   -0.258118   16.888878
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.392454   -0.059348    0.295464
    -0.083536   16.571576   -0.280251
     0.284755   -0.257796   16.887470
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.392059   -0.059742    0.295026
    -0.083928   16.571532   -0.280105
     0.284313   -0.257665   16.886901
   C    H    N    O 
   245   170    10    40
Direct configuration=   730
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No title                                
           1
    16.391544   -0.060700    0.294043
    -0.084887   16.571587   -0.279586
     0.283321   -0.257170   16.886236
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.391195   -0.061349    0.293377
    -0.085536   16.571625   -0.279235
     0.282649   -0.256835   16.885786
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.390835   -0.062295    0.292123
    -0.086479   16.571799   -0.278635
     0.281373   -0.256255   16.885441
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.390734   -0.062563    0.291768
    -0.086746   16.571848   -0.278465
     0.281012   -0.256091   16.885343
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.390457   -0.063523    0.290575
    -0.087703   16.572132   -0.277939
     0.279797   -0.255583   16.885255
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.088078   16.572243   -0.277733
     0.279322   -0.255384   16.885221
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389849   -0.064953    0.288827
    -0.089128   16.572434   -0.277204
     0.278016   -0.254877   16.884977
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389580   -0.065520    0.288137
    -0.089693   16.572537   -0.276920
     0.277313   -0.254605   16.884846
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.090810   16.572613   -0.276427
     0.276317   -0.254134   16.884476
   C    H    N    O 
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No title                                
           1
    16.388679   -0.067254    0.286612
    -0.091428   16.572654   -0.276154
     0.275767   -0.253873   16.884271
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.092213   16.572776   -0.275609
     0.274962   -0.253348   16.883650
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388031   -0.068448    0.285395
    -0.092626   16.572840   -0.275323
     0.274540   -0.253072   16.883323
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388064   -0.069022    0.284827
    -0.093205   16.572957   -0.274801
     0.273972   -0.252558   16.883048
   C    H    N    O 
   245   170    10    40
Direct configuration=   743
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No title                                
           1
    16.388104   -0.069715    0.284141
    -0.093905   16.573098   -0.274169
     0.273284   -0.251938   16.882716
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388224   -0.070091    0.283558
    -0.094287   16.573265   -0.273547
     0.272696   -0.251319   16.882619
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388435   -0.070758    0.282523
    -0.094962   16.573561   -0.272445
     0.271651   -0.250220   16.882447
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388645   -0.071183    0.281784
    -0.095394   16.573773   -0.271656
     0.270903   -0.249430   16.882475
   C    H    N    O 
   245   170    10    40
Direct configuration=   747
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No title                                
           1
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    -0.095889   16.574016   -0.270750
     0.270045   -0.248524   16.882508
   C    H    N    O 
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No title                                
           1
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    -0.096289   16.574044   -0.269913
     0.269165   -0.247686   16.882340
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388566   -0.072857    0.278348
    -0.097086   16.574101   -0.268243
     0.267411   -0.246014   16.882005
   C    H    N    O 
   245   170    10    40
Direct configuration=   750
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No title                                
           1
    16.388401   -0.073521    0.277144
    -0.097757   16.574257   -0.267042
     0.266190   -0.244818   16.881578
   C    H    N    O 
   245   170    10    40
Direct configuration=   751
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No title                                
           1
    16.388226   -0.074223    0.275872
    -0.098466   16.574421   -0.265774
     0.264901   -0.243556   16.881127
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388069   -0.074896    0.274915
    -0.099148   16.574626   -0.264655
     0.263940   -0.242447   16.880369
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387906   -0.075594    0.273923
    -0.099856   16.574837   -0.263494
     0.262944   -0.241298   16.879583
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387910   -0.076215    0.273193
    -0.100488   16.574961   -0.262557
     0.262215   -0.240368   16.879049
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387916   -0.077266    0.271958
    -0.101556   16.575170   -0.260972
     0.260981   -0.238796   16.878144
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388008   -0.077847    0.270841
    -0.102140   16.575419   -0.260084
     0.259856   -0.237923   16.877428
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388120   -0.078557    0.269475
    -0.102854   16.575723   -0.258999
     0.258481   -0.236856   16.876552
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388082   -0.078314    0.269943
    -0.102609   16.575619   -0.259371
     0.258952   -0.237222   16.876852
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388363   -0.078520    0.269103
    -0.102810   16.575733   -0.259070
     0.258101   -0.236930   16.876571
   C    H    N    O 
   245   170    10    40
Direct configuration=   760
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No title                                
           1
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    -0.102960   16.575819   -0.258845
     0.257466   -0.236712   16.876361
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388754   -0.078855    0.267450
    -0.103133   16.575765   -0.258622
     0.256416   -0.236493   16.876341
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388934   -0.079037    0.266424
    -0.103306   16.575712   -0.258398
     0.255365   -0.236274   16.876321
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389018   -0.079235    0.265312
    -0.103496   16.575310   -0.258103
     0.254228   -0.235979   16.876245
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389088   -0.079399    0.264395
    -0.103653   16.574978   -0.257859
     0.253289   -0.235735   16.876182
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389054   -0.079754    0.263282
    -0.104004   16.574601   -0.257405
     0.252151   -0.235282   16.876056
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389011   -0.080219    0.261825
    -0.104463   16.574108   -0.256811
     0.250663   -0.234689   16.875891
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389007   -0.080663    0.261011
    -0.104908   16.573628   -0.256393
     0.249833   -0.234269   16.875909
   C    H    N    O 
   245   170    10    40
Direct configuration=   768
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No title                                
           1
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    -0.106243   16.572189   -0.255141
     0.247342   -0.233008   16.875962
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389020   -0.082638    0.257275
    -0.106887   16.571352   -0.254544
     0.246024   -0.232407   16.875913
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389051   -0.083534    0.255475
    -0.107785   16.570186   -0.253713
     0.244188   -0.231571   16.875846
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388909   -0.084051    0.254039
    -0.108296   16.569259   -0.253238
     0.242718   -0.231091   16.875789
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388827   -0.084348    0.253213
    -0.108591   16.568725   -0.252964
     0.241872   -0.230815   16.875756
   C    H    N    O 
   245   170    10    40
Direct configuration=   773
   0.95705732  0.48878845 -0.00090050
   0.03896406  0.49946571 -0.02486556
   0.08640589  0.43294236  0.95468838
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No title                                
           1
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    -0.108565   16.567903   -0.252808
     0.240676   -0.230658   16.875472
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388786   -0.084327    0.251447
    -0.108551   16.567480   -0.252728
     0.240060   -0.230576   16.875327
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388821   -0.084235    0.250196
    -0.108442   16.566971   -0.252739
     0.238771   -0.230587   16.875366
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388844   -0.084173    0.249354
    -0.108368   16.566627   -0.252747
     0.237903   -0.230593   16.875392
   C    H    N    O 
   245   170    10    40
Direct configuration=   777
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No title                                
           1
    16.388768   -0.083997    0.248152
    -0.108174   16.566262   -0.252696
     0.236658   -0.230538   16.875669
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388680   -0.083793    0.246756
    -0.107949   16.565837   -0.252637
     0.235213   -0.230473   16.875990
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388634   -0.083827    0.245470
    -0.107966   16.565672   -0.252507
     0.233874   -0.230333   16.876963
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388586   -0.083862    0.244141
    -0.107983   16.565502   -0.252373
     0.232490   -0.230188   16.877969
   C    H    N    O 
   245   170    10    40
Direct configuration=   781
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No title                                
           1
    16.388331   -0.083989    0.242755
    -0.108095   16.565019   -0.252091
     0.231043   -0.229884   16.879298
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388069   -0.084118    0.241338
    -0.108209   16.564526   -0.251802
     0.229563   -0.229574   16.880657
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387716   -0.084083    0.240297
    -0.108160   16.564034   -0.251641
     0.228471   -0.229394   16.881685
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387046   -0.084016    0.238323
    -0.108066   16.563103   -0.251336
     0.226401   -0.229053   16.883634
   C    H    N    O 
   245   170    10    40
Direct configuration=   785
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No title                                
           1
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    -0.107976   16.562206   -0.251411
     0.225326   -0.229108   16.884606
   C    H    N    O 
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No title                                
           1
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    -0.107889   16.561334   -0.251484
     0.224281   -0.229161   16.885551
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.386436   -0.083541    0.235009
    -0.107541   16.560343   -0.251703
     0.222930   -0.229363   16.886376
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.386266   -0.083070    0.233142
    -0.107038   16.558912   -0.252020
     0.220978   -0.229654   16.887569
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.386359   -0.082610    0.231581
    -0.106548   16.557906   -0.252480
     0.219346   -0.230096   16.888705
   C    H    N    O 
   245   170    10    40
Direct configuration=   790
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No title                                
           1
    16.386474   -0.082031    0.229622
    -0.105932   16.556642   -0.253058
     0.217297   -0.230651   16.890130
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.386594   -0.081612    0.227642
    -0.105475   16.555894   -0.253522
     0.215229   -0.231099   16.891617
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.386715   -0.081184    0.225623
    -0.105010   16.555132   -0.253996
     0.213120   -0.231555   16.893133
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.386530   -0.080825    0.223161
    -0.104605   16.554389   -0.254482
     0.210552   -0.232029   16.894603
   C    H    N    O 
   245   170    10    40
Direct configuration=   794
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No title                                
           1
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    -0.104341   16.553905   -0.254798
     0.208879   -0.232338   16.895560
   C    H    N    O 
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No title                                
           1
    16.386132   -0.080358    0.219617
    -0.104069   16.553410   -0.255344
     0.206858   -0.232885   16.896344
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.385989   -0.080238    0.218619
    -0.103928   16.553156   -0.255625
     0.205819   -0.233167   16.896747
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.385428   -0.080132    0.216812
    -0.103784   16.552770   -0.256171
     0.203943   -0.233727   16.896854
   C    H    N    O 
   245   170    10    40
Direct configuration=   798
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No title                                
           1
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    -0.103741   16.552655   -0.256334
     0.203381   -0.233895   16.896886
   C    H    N    O 
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No title                                
           1
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    -0.103638   16.552448   -0.257141
     0.202015   -0.234725   16.896701
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.384898   -0.080014    0.214660
    -0.103615   16.552402   -0.257319
     0.201713   -0.234909   16.896660
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.385075   -0.079462    0.213486
    -0.103027   16.552679   -0.258184
     0.200496   -0.235802   16.896304
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.385138   -0.079266    0.213068
    -0.102818   16.552778   -0.258492
     0.200063   -0.236119   16.896178
   C    H    N    O 
   245   170    10    40
Direct configuration=   803
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   0.04206956  0.49789391 -0.02860658
   0.08908647  0.43124735  0.94954148
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No title                                
           1
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    -0.102008   16.552861   -0.259360
     0.199007   -0.237003   16.896208
   C    H    N    O 
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No title                                
           1
    16.386131   -0.078237    0.211725
    -0.101749   16.552887   -0.259637
     0.198670   -0.237285   16.896218
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387333   -0.077024    0.210934
    -0.100507   16.552728   -0.260556
     0.197849   -0.238214   16.896028
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387768   -0.076585    0.210648
    -0.100058   16.552670   -0.260888
     0.197552   -0.238549   16.895960
   C    H    N    O 
   245   170    10    40
Direct configuration=   807
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No title                                
           1
    16.388446   -0.075298    0.209961
    -0.098749   16.551733   -0.261446
     0.196836   -0.239101   16.895521
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.388933   -0.074374    0.209468
    -0.097808   16.551060   -0.261847
     0.196322   -0.239497   16.895205
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389507   -0.073381    0.208834
    -0.096798   16.550088   -0.262213
     0.195663   -0.239853   16.894971
   C    H    N    O 
   245   170    10    40
Direct configuration=   810
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No title                                
           1
    16.390182   -0.072212    0.208089
    -0.095609   16.548946   -0.262643
     0.194888   -0.240271   16.894695
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.390749   -0.071299    0.207283
    -0.094681   16.548115   -0.262694
     0.194057   -0.240312   16.894170
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.391164   -0.070631    0.206694
    -0.094002   16.547509   -0.262730
     0.193449   -0.240342   16.893787
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.391680   -0.070002    0.205992
    -0.093365   16.547203   -0.262358
     0.192723   -0.239953   16.893877
   C    H    N    O 
   245   170    10    40
Direct configuration=   814
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No title                                
           1
    16.392022   -0.069587    0.205528
    -0.092943   16.547002   -0.262112
     0.192243   -0.239695   16.893936
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.392503   -0.069104    0.204596
    -0.092452   16.547052   -0.261471
     0.191283   -0.239039   16.894062
   C    H    N    O 
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No title                                
           1
    16.392747   -0.068859    0.204124
    -0.092203   16.547077   -0.261145
     0.190796   -0.238706   16.894126
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.393183   -0.068275    0.203195
    -0.091607   16.547161   -0.260629
     0.189836   -0.238177   16.894272
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.393327   -0.068083    0.202889
    -0.091410   16.547189   -0.260459
     0.189519   -0.238002   16.894321
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.393671   -0.067102    0.202080
    -0.090414   16.547291   -0.260046
     0.188680   -0.237578   16.894106
   C    H    N    O 
   245   170    10    40
Direct configuration=   820
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No title                                
           1
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    -0.090082   16.547324   -0.259908
     0.188400   -0.237437   16.894034
   C    H    N    O 
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No title                                
           1
    16.394063   -0.065783    0.201175
    -0.089075   16.547254   -0.259749
     0.187739   -0.237272   16.893641
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.394116   -0.065592    0.201053
    -0.088881   16.547241   -0.259719
     0.187612   -0.237241   16.893565
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.394604   -0.064672    0.200822
    -0.087953   16.547485   -0.259494
     0.187369   -0.237007   16.893469
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.394658   -0.064571    0.200797
    -0.087851   16.547512   -0.259469
     0.187343   -0.236981   16.893459
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.394967   -0.063876    0.200866
    -0.087160   16.547747   -0.258775
     0.187408   -0.236266   16.893577
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.395059   -0.063668    0.200886
    -0.086953   16.547818   -0.258567
     0.187428   -0.236051   16.893612
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.395363   -0.063395    0.201140
    -0.086692   16.548287   -0.257675
     0.187685   -0.235133   16.894248
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.395388   -0.063372    0.201162
    -0.086670   16.548326   -0.257601
     0.187706   -0.235057   16.894301
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.395403   -0.063303    0.201498
    -0.086619   16.548384   -0.256549
     0.188052   -0.233975   16.894713
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.395409   -0.063275    0.201634
    -0.086598   16.548407   -0.256124
     0.188191   -0.233538   16.894879
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.394906   -0.063006    0.201779
    -0.086342   16.548524   -0.254795
     0.188333   -0.232175   16.895153
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.394725   -0.062910    0.201832
    -0.086250   16.548567   -0.254318
     0.188384   -0.231686   16.895251
   C    H    N    O 
   245   170    10    40
Direct configuration=   833
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No title                                
           1
    16.394060   -0.062457    0.201657
    -0.085801   16.548479   -0.253197
     0.188197   -0.230539   16.895055
   C    H    N    O 
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No title                                
           1
    16.393752   -0.062249    0.201576
    -0.085594   16.548439   -0.252679
     0.188110   -0.230009   16.894964
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.393060   -0.061310    0.201450
    -0.084653   16.548489   -0.251715
     0.187971   -0.229026   16.894271
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.392841   -0.061012    0.201410
    -0.084354   16.548505   -0.251409
     0.187927   -0.228714   16.894051
   C    H    N    O 
   245   170    10    40
Direct configuration=   837
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No title                                
           1
    16.392454   -0.059772    0.201589
    -0.083108   16.549011   -0.250816
     0.188099   -0.228109   16.893525
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.392373   -0.059513    0.201627
    -0.082848   16.549117   -0.250693
     0.188135   -0.227983   16.893415
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.392105   -0.058510    0.202272
    -0.081845   16.549465   -0.250573
     0.188789   -0.227858   16.892982
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.392042   -0.058274    0.202425
    -0.081608   16.549547   -0.250545
     0.188943   -0.227828   16.892880
   C    H    N    O 
   245   170    10    40
Direct configuration=   841
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No title                                
           1
    16.391546   -0.057223    0.203503
    -0.080557   16.550273   -0.250649
     0.190041   -0.227935   16.892333
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.391397   -0.056909    0.203825
    -0.080243   16.550490   -0.250680
     0.190369   -0.227967   16.892169
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.390471   -0.055997    0.205087
    -0.079335   16.550905   -0.250728
     0.191655   -0.228016   16.891395
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.390147   -0.055679    0.205528
    -0.079018   16.551050   -0.250744
     0.192104   -0.228033   16.891125
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.389142   -0.054930    0.206601
    -0.078273   16.551625   -0.250615
     0.193199   -0.227908   16.890276
   C    H    N    O 
   245   170    10    40
Direct configuration=   846
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No title                                
           1
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    -0.077938   16.551883   -0.250556
     0.193691   -0.227852   16.889896
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387725   -0.053737    0.207998
    -0.077084   16.552812   -0.250173
     0.194625   -0.227476   16.888821
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.387368   -0.053421    0.208336
    -0.076769   16.553155   -0.250032
     0.194970   -0.227337   16.888424
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.386606   -0.052348    0.208921
    -0.075692   16.554485   -0.249597
     0.195562   -0.226909   16.887552
   C    H    N    O 
   245   170    10    40
Direct configuration=   850
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No title                                
           1
    16.386282   -0.051892    0.209170
    -0.075235   16.555050   -0.249412
     0.195814   -0.226727   16.887182
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.385734   -0.050583    0.209438
    -0.073911   16.556458   -0.249319
     0.196071   -0.226641   16.886697
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.385486   -0.049989    0.209559
    -0.073310   16.557098   -0.249276
     0.196188   -0.226602   16.886477
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.384960   -0.048587    0.209841
    -0.071887   16.558200   -0.249667
     0.196456   -0.227003   16.886167
   C    H    N    O 
   245   170    10    40
Direct configuration=   854
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No title                                
           1
    16.384497   -0.047352    0.210090
    -0.070633   16.559171   -0.250011
     0.196692   -0.227356   16.885894
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.383786   -0.045716    0.210402
    -0.068970   16.560030   -0.250720
     0.196984   -0.228074   16.885605
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.383379   -0.044781    0.210581
    -0.068019   16.560521   -0.251126
     0.197151   -0.228484   16.885439
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.382528   -0.043106    0.211126
    -0.066314   16.561468   -0.252232
     0.197680   -0.229607   16.885183
   C    H    N    O 
   245   170    10    40
Direct configuration=   858
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No title                                
           1
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    -0.065717   16.561799   -0.252620
     0.197865   -0.230000   16.885093
   C    H    N    O 
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No title                                
           1
    16.381336   -0.040805    0.212038
    -0.063973   16.563490   -0.253728
     0.198574   -0.231134   16.884821
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.381176   -0.040499    0.212167
    -0.063661   16.563792   -0.253926
     0.198701   -0.231337   16.884773
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.380348   -0.038748    0.212940
    -0.061885   16.565882   -0.254642
     0.199462   -0.232073   16.884660
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.380219   -0.038475    0.213060
    -0.061607   16.566208   -0.254753
     0.199581   -0.232188   16.884643
   C    H    N    O 
   245   170    10    40
Direct configuration=   863
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No title                                
           1
    16.379481   -0.036848    0.213669
    -0.059959   16.568447   -0.255185
     0.200178   -0.232640   16.884389
   C    H    N    O 
   245   170    10    40
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No title                                
           1
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    -0.059612   16.568918   -0.255275
     0.200304   -0.232736   16.884335
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.378227   -0.034815    0.214346
    -0.057897   16.570646   -0.255580
     0.200840   -0.233056   16.883764
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.378126   -0.034659    0.214397
    -0.057739   16.570806   -0.255608
     0.200889   -0.233086   16.883711
   C    H    N    O 
   245   170    10    40
Direct configuration=   867
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No title                                
           1
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    -0.056116   16.571903   -0.255917
     0.201120   -0.233399   16.883517
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.376619   -0.032457    0.214751
    -0.055504   16.572318   -0.256034
     0.201207   -0.233517   16.883443
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.375658   -0.031153    0.214800
    -0.054174   16.572762   -0.256463
     0.201224   -0.233942   16.883604
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.375244   -0.030590    0.214821
    -0.053601   16.572954   -0.256649
     0.201231   -0.234126   16.883674
   C    H    N    O 
   245   170    10    40
Direct configuration=   871
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No title                                
           1
    16.374367   -0.029444    0.215134
    -0.052435   16.573448   -0.257178
     0.201519   -0.234649   16.884181
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.373921   -0.028861    0.215293
    -0.051842   16.573700   -0.257448
     0.201665   -0.234916   16.884439
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.373060   -0.027823    0.215476
    -0.050781   16.574004   -0.258172
     0.201818   -0.235634   16.885145
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.372802   -0.027511    0.215530
    -0.050463   16.574095   -0.258389
     0.201864   -0.235849   16.885356
   C    H    N    O 
   245   170    10    40
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