File: thf200.arc

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mdtraj 1.11.1.post1-2
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parent folder | download | duplicates (5)
  2600  THF large basis        MM2 parameters
    45.119376   45.119376   45.119376   90.000000   90.000000   90.000000
     1  C     21.231166   32.549819    8.278454    31     2     5     6     7
     2  C     22.403490   33.557106    8.486816    44     1     3     8     9
     3  O     22.887258   33.705442    7.136507    58     2     4
     4  C     23.033850   32.359731    6.692540    44     3     5    10    11
     5  C     21.603178   31.837828    6.926627    31     1     4    12    13
     6  H     21.215670   31.971725    9.202612    32     1
     7  H     20.222778   32.946351    8.174437    32     1
     8  H     22.028092   34.480937    8.948431    45     2
     9  H     23.204969   33.127408    9.147419    45     2
    10  H     23.388154   32.242814    5.665948    45     4
    11  H     23.791877   31.890190    7.337196    45     4
    12  H     20.916258   32.200619    6.145276    32     5
    13  H     21.590255   30.746564    6.948666    32     5
    14  C     10.215316   34.509111   12.593907    31    15    18    19    20
    15  C     11.129531   33.801408   13.666383    44    14    16    21    22
    16  O     12.123368   33.063714   12.975181    58    15    17
    17  C     12.490136   33.961215   11.929432    44    16    18    23    24
    18  C     11.110854   34.191394   11.348909    31    14    17    25    26
    19  H      9.231814   34.033382   12.505731    32    14
    20  H     10.151711   35.546706   12.886630    32    14
    21  H     11.601162   34.520699   14.358829    45    15
    22  H     10.482561   33.141354   14.263293    45    15
    23  H     13.048537   34.859296   12.317566    45    17
    24  H     13.096607   33.463849   11.169543    45    17
    25  H     11.093330   34.987215   10.581592    32    18
    26  H     10.806676   33.214988   10.897720    32    18
    27  C     15.003029   31.791223   35.478467    31    28    31    32    33
    28  C     16.484328   31.349131   35.380486    44    27    29    34    35
    29  O     16.837830   30.851926   36.689474    58    28    30
    30  C     16.183705   31.786429   37.578470    44    29    31    36    37
    31  C     14.802488   31.991704   37.008455    31    27    30    38    39
    32  H     14.872029   32.667035   34.901341    32    27
    33  H     14.296064   30.996427   35.171095    32    27
    34  H     16.673450   30.549444   34.628477    45    28
    35  H     17.114232   32.223011   35.195569    45    28
    36  H     16.211953   31.288572   38.572879    45    30
    37  H     16.827431   32.656864   37.592629    45    30
    38  H     14.019568   31.261272   37.399344    32    31
    39  H     14.377291   33.003897   37.248873    32    31
    40  C      7.897262   30.717181   35.184086    31    41    44    45    46
    41  C      8.863700   29.633499   34.570905    44    40    42    47    48
    42  O      8.131019   28.407951   34.647844    58    41    43
    43  C      7.496097   28.422027   35.918091    44    42    44    49    50
    44  C      6.886013   29.823092   35.951103    31    40    43    51    52
    45  H      8.425411   31.443434   35.815195    32    40
    46  H      7.409429   31.273281   34.381967    32    40
    47  H      9.097283   29.807780   33.505590    45    41
    48  H      9.788502   29.563490   35.144445    45    41
    49  H      6.778150   27.625120   35.990147    45    43
    50  H      8.313016   28.249400   36.652207    45    43
    51  H      5.892932   29.758026   35.493391    32    44
    52  H      6.711431   30.193828   37.033147    32    44
    53  C     38.565508    1.393583   33.832609    31    54    57    58    59
    54  C     39.882445    0.832663   34.479441    44    53    55    60    61
    55  O     40.641953    0.358758   33.368161    58    54    56
    56  C     40.569150    1.472443   32.460837    44    55    57    62    63
    57  C     39.025993    1.732435   32.398154    31    53    56    64    65
    58  H     37.781605    0.680689   33.753970    32    53
    59  H     38.203902    2.259164   34.446413    32    53
    60  H     40.493828    1.567465   35.034154    45    54
    61  H     39.735166    0.025527   35.150217    45    54
    62  H     41.176534    2.315654   32.785385    45    56
    63  H     40.914519    1.174476   31.423623    45    56
    64  H     38.794888    2.778551   32.020790    32    57
    65  H     38.556601    1.129924   31.658841    32    57
    66  C     36.883761    7.375880   15.850801    31    67    70    71    72
    67  C     36.172983    7.277474   14.477069    44    66    68    73    74
    68  O     35.440241    6.080354   14.557247    58    67    69
    69  C     36.325299    5.169482   15.168709    44    68    70    75    76
    70  C     36.960883    5.916923   16.329987    31    66    69    77    78
    71  H     37.906688    7.844019   15.758173    32    66
    72  H     36.230238    8.037163   16.392715    32    66
    73  H     35.464727    8.116191   14.360111    45    67
    74  H     36.921226    7.393756   13.659711    45    67
    75  H     35.692165    4.283751   15.454075    45    69
    76  H     37.036553    4.787558   14.421895    45    69
    77  H     36.341379    5.727816   17.201720    32    70
    78  H     38.031093    5.582278   16.460693    32    70
    79  C     35.946871   13.685653   40.776752    31    80    83    84    85
    80  C     37.170982   14.258177   40.062162    44    79    81    86    87
    81  O     38.276885   13.686259   40.764468    58    80    82
    82  C     37.882008   13.796468   42.177554    44    81    83    88    89
    83  C     36.530048   13.131915   42.146673    31    79    82    90    91
    84  H     35.272274   14.547362   40.991585    32    79
    85  H     35.423422   12.896267   40.192348    32    79
    86  H     37.257111   13.997548   39.032667    45    80
    87  H     37.252488   15.396805   40.191422    45    80
    88  H     38.577129   13.228137   42.806211    45    82
    89  H     37.920734   14.894059   42.428874    45    82
    90  H     36.653806   12.046521   42.005829    32    83
    91  H     35.913168   13.490072   42.995878    32    83
    92  C     28.434705   42.594774    4.813226    31    93    96    97    98
    93  C     29.649087   41.949577    5.533952    44    92    94    99   100
    94  O     29.167077   41.180239    6.644094    58    93    95
    95  C     28.001723   41.897242    7.081359    44    94    96   101   102
    96  C     27.280650   42.136159    5.743239    31    92    95   103   104
    97  H     28.497012   43.681423    4.767367    32    92
    98  H     28.236438   42.192104    3.834519    32    92
    99  H     30.136447   41.250468    4.863223    45    93
   100  H     30.329536   42.750089    5.904254    45    93
   101  H     27.553840   41.215493    7.853878    45    95
   102  H     28.281923   42.813943    7.616361    45    95
   103  H     26.877115   41.147248    5.395514    32    96
   104  H     26.398858   42.734508    5.849256    32    96
   105  C     20.857926   41.672571    8.762867    31   106   109   110   111
   106  C     19.391692   41.716006    9.271042    44   105   107   112   113
   107  O     19.368249   40.715355   10.340188    58   106   108
   108  C     20.001094   39.555312    9.866037    44   107   109   114   115
   109  C     20.950980   40.070909    8.769544    31   105   108   116   117
   110  H     20.936051   42.047613    7.733571    32   105
   111  H     21.524229   42.108179    9.504408    32   105
   112  H     18.974135   42.649268    9.635215    45   106
   113  H     18.745849   41.377587    8.430183    45   106
   114  H     20.343720   38.854195   10.628160    45   108
   115  H     19.193814   38.999072    9.359545    45   108
   116  H     21.975295   39.799244    8.964454    32   109
   117  H     20.776852   39.674247    7.776486    32   109
   118  C     25.202561   18.725448   40.178789    31   119   122   123   124
   119  C     25.055300   19.593592   41.442045    44   118   120   125   126
   120  O     25.763573   18.750863   42.390902    58   119   121
   121  C     25.202826   17.452534   42.240560    44   120   122   127   128
   122  C     24.869050   17.310082   40.713289    31   118   121   129   130
   123  H     24.538847   19.177852   39.426718    32   118
   124  H     26.204132   18.699697   39.771008    32   118
   125  H     25.485876   20.578314   41.312266    45   119
   126  H     24.010608   19.782848   41.766246    45   119
   127  H     25.880888   16.664515   42.594699    45   121
   128  H     24.284739   17.446236   42.841439    45   121
   129  H     25.476682   16.489663   40.227591    32   122
   130  H     23.836263   17.021477   40.576199    32   122
   131  C     27.987007   23.341638   17.011169    31   132   135   136   137
   132  C     29.490914   23.076492   16.841764    44   131   133   138   139
   133  O     29.478528   21.712649   16.499496    58   132   134
   134  C     28.759859   21.075427   17.491963    44   133   135   140   141
   135  C     27.516658   22.015391   17.672598    31   131   134   142   143
   136  H     27.797494   24.248932   17.651444    32   131
   137  H     27.474087   23.407720   16.085254    32   131
   138  H     29.979610   23.677780   16.049174    45   132
   139  H     30.046481   23.180254   17.765144    45   132
   140  H     28.508099   20.027662   17.167771    45   134
   141  H     29.275756   21.024428   18.444906    45   134
   142  H     26.543659   21.643650   17.251574    32   135
   143  H     27.247981   22.211717   18.679429    32   135
   144  C      6.749218   13.412684   11.516900    31   145   148   149   150
   145  C      5.732178   12.728355   12.377263    44   144   146   151   152
   146  O      5.536508   11.508315   11.637100    58   145   147
   147  C      6.848500   11.043506   11.384640    44   146   148   153   154
   148  C      7.686353   12.274385   11.008340    31   144   147   155   156
   149  H      6.215813   13.945925   10.734169    32   144
   150  H      7.276422   14.222059   11.984996    32   144
   151  H      6.028103   12.533499   13.416658    45   145
   152  H      4.777815   13.289955   12.412310    45   145
   153  H      7.249628   10.621595   12.304883    45   147
   154  H      6.836616   10.298427   10.554305    45   147
   155  H      8.713688   12.230453   11.511571    32   148
   156  H      7.946088   12.221585    9.992933    32   148
   157  C     14.691146   11.010839   23.594769    31   158   161   162   163
   158  C     13.406880   10.397447   22.944364    44   157   159   164   165
   159  O     13.637533   10.684882   21.589020    58   158   160
   160  C     13.868881   12.095990   21.582610    44   159   161   166   167
   161  C     14.712489   12.354563   22.859863    31   157   160   168   169
   162  H     14.630802   11.194929   24.634554    32   157
   163  H     15.582557   10.391994   23.311667    32   157
   164  H     13.346765    9.339348   23.145200    45   158
   165  H     12.506307   10.940762   23.325301    45   158
   166  H     14.348455   12.406798   20.696191    45   160
   167  H     12.891582   12.652818   21.620544    45   160
   168  H     15.746120   12.638326   22.603539    32   161
   169  H     14.324871   13.193951   23.417792    32   161
   170  C      5.261021   40.918131    8.272727    31   171   174   175   176
   171  C      6.557543   41.093797    7.453019    44   170   172   177   178
   172  O      6.813148   39.802840    6.933926    58   171   173
   173  C      5.541889   39.293912    6.512861    44   172   174   179   180
   174  C      4.541752   39.774079    7.595045    31   170   173   181   182
   175  H      5.504970   40.682235    9.326674    32   170
   176  H      4.603386   41.832292    8.323607    32   170
   177  H      6.371158   41.815038    6.684351    45   171
   178  H      7.402821   41.453802    8.088084    45   171
   179  H      5.302035   39.750125    5.526616    45   173
   180  H      5.616582   38.210453    6.369504    45   173
   181  H      3.570816   40.045763    7.157247    32   174
   182  H      4.285345   38.905041    8.248311    32   174
   183  C     37.834103    4.448324   38.546083    31   184   187   188   189
   184  C     37.539458    3.047876   39.115180    44   183   185   190   191
   185  O     38.668248    2.296118   38.652591    58   184   186
   186  C     38.672281    2.506137   37.264202    44   185   187   192   193
   187  C     38.446620    4.075946   37.149982    31   183   186   194   195
   188  H     36.972893    5.100799   38.517314    32   183
   189  H     38.518669    4.974761   39.218512    32   183
   190  H     37.561008    3.065403   40.196236    45   184
   191  H     36.561312    2.598992   38.749882    45   184
   192  H     39.569509    2.117157   36.846146    45   186
   193  H     37.822590    1.933988   36.870117    45   186
   194  H     39.432587    4.573628   37.075472    32   187
   195  H     37.764534    4.300680   36.350210    32   187
   196  C     21.749720   23.529213   10.878445    31   197   200   201   202
   197  C     21.246290   22.638968   12.019921    44   196   198   203   204
   198  O     22.339725   22.299211   12.855975    58   197   199
   199  C     23.482120   22.254584   12.000726    44   198   200   205   206
   200  C     23.267124   23.581749   11.246002    31   196   199   207   208
   201  H     21.613851   23.075855    9.926629    32   196
   202  H     21.345276   24.577268   10.863579    32   196
   203  H     20.475201   23.048414   12.684400    45   197
   204  H     20.820683   21.723033   11.557758    45   197
   205  H     24.416647   22.110264   12.579225    45   199
   206  H     23.389939   21.404750   11.335489    45   199
   207  H     23.528060   24.441712   11.935480    32   200
   208  H     23.936403   23.715695   10.409333    32   200
   209  C     11.798995   16.125541   10.997137    31   210   213   214   215
   210  C     12.271379   14.719802   10.456615    44   209   211   216   217
   211  O     12.281913   14.874832    9.018080    58   210   212
   212  C     11.102456   15.628493    8.723770    44   211   213   218   219
   213  C     11.258818   16.795981    9.682304    31   209   212   220   221
   214  H     10.970794   15.893794   11.689685    32   209
   215  H     12.643278   16.657271   11.433235    32   209
   216  H     13.273742   14.453875   10.846075    45   210
   217  H     11.555671   13.925904   10.697164    45   210
   218  H     11.130751   15.975859    7.710014    45   212
   219  H     10.177043   15.091672    8.956943    45   212
   220  H     11.987114   17.563542    9.388440    32   213
   221  H     10.348059   17.364471    9.829624    32   213
   222  C     11.401075    9.349646   44.407489    31   223   226   227   228
   223  C     11.397407   10.839829   44.712426    44   222   224   229   230
   224  O     11.061458   11.441533   43.436179    58   223   225
   225  C     11.657418   10.612160   42.458510    44   224   226   231   232
   226  C     11.159664    9.236762   42.886980    31   222   225   233   234
   227  H     12.379973    8.942001   44.650692    32   222
   228  H     10.736495    8.745895   45.024567    32   222
   229  H     10.624718   11.189069   45.495927    45   223
   230  H     12.386458   11.181854   44.993872    45   223
   231  H     11.343344   10.908461   41.480013    45   225
   232  H     12.767627   10.688119   42.510399    45   225
   233  H     10.100964    9.138043   42.619914    32   226
   234  H     11.738053    8.466473   42.454561    32   226
   235  C      8.744668    2.166133   38.899890    31   236   239   240   241
   236  C      9.666518    2.543798   37.714683    44   235   237   242   243
   237  O      8.721760    2.884267   36.734329    58   236   238
   238  C      7.936687    1.705564   36.643429    44   237   239   244   245
   239  C      7.589355    1.481590   38.121553    31   235   238   246   247
   240  H      9.226254    1.551364   39.632494    32   235
   241  H      8.197361    3.034110   39.352809    32   235
   242  H     10.297995    3.392747   38.004689    45   236
   243  H     10.280802    1.680323   37.429474    45   236
   244  H      7.097763    1.866619   36.012938    45   238
   245  H      8.556232    0.869754   36.218265    45   238
   246  H      6.578013    1.804109   38.363696    32   239
   247  H      7.594157    0.415655   38.370088    32   239
   248  C     28.077326   24.375889   21.441050    31   249   252   253   254
   249  C     27.918651   23.089291   22.338908    44   248   250   255   256
   250  O     29.100459   22.320379   22.096450    58   249   251
   251  C     29.407788   22.547561   20.721585    44   250   252   257   258
   252  C     29.327794   24.061984   20.596037    31   248   251   259   260
   253  H     27.177082   24.584580   20.816187    32   248
   254  H     28.263232   25.222716   22.090348    32   248
   255  H     27.976043   23.361052   23.412110    45   249
   256  H     27.064831   22.501180   21.946630    45   249
   257  H     30.356540   22.027233   20.531793    45   251
   258  H     28.658444   22.023007   20.117790    45   251
   259  H     30.182382   24.422439   21.175013    32   252
   260  H     29.453471   24.508101   19.577225    32   252
   261  C      8.356793   33.955695   23.869458    31   262   265   266   267
   262  C      8.795077   32.583381   23.323200    44   261   263   268   269
   263  O     10.197627   32.794736   23.128281    58   262   264
   264  C     10.258083   34.041936   22.385042    44   263   265   270   271
   265  C      9.264219   34.972878   23.110096    31   261   264   272   273
   266  H      7.324215   34.217420   23.649120    32   261
   267  H      8.533708   34.019362   24.948674    32   261
   268  H      8.711389   31.733860   24.011921    45   262
   269  H      8.284403   32.317653   22.397523    45   262
   270  H     11.319109   34.423885   22.428012    45   264
   271  H      9.929144   33.769686   21.333482    45   264
   272  H      9.793264   35.643019   23.863302    32   265
   273  H      8.708455   35.514478   22.396870    32   265
   274  C     34.636510   34.490127   15.681119    31   275   278   279   280
   275  C     34.907913   32.997347   16.026549    44   274   276   281   282
   276  O     34.133580   32.890959   17.245888    58   275   277
   277  C     34.487911   34.053053   18.007975    44   276   278   283   284
   278  C     35.081717   35.122375   17.065118    31   274   277   285   286
   279  H     35.279881   34.941430   14.924316    32   274
   280  H     33.583083   34.655010   15.420655    32   274
   281  H     34.534774   32.333746   15.238426    45   275
   282  H     35.946803   32.703128   16.198513    45   275
   283  H     33.563515   34.429428   18.537659    45   277
   284  H     35.156190   33.758677   18.763100    45   277
   285  H     34.601230   36.100072   17.154219    32   278
   286  H     36.182223   35.105013   17.221984    32   278
   287  C      6.441645   22.244410   10.022681    31   288   291   292   293
   288  C      7.427671   21.512286   11.035333    44   287   289   294   295
   289  O      7.860822   22.583699   11.880308    58   288   290
   290  C      8.023777   23.718992   11.035968    44   289   291   296   297
   291  C      6.771436   23.748343   10.144969    31   287   290   298   299
   292  H      6.587106   21.799576    9.045027    32   287
   293  H      5.401550   22.112659   10.377762    32   287
   294  H      6.886707   20.738931   11.547036    45   288
   295  H      8.329208   21.121679   10.445504    45   288
   296  H      8.104445   24.673674   11.650517    45   290
   297  H      8.949544   23.596805   10.538042    45   290
   298  H      6.023195   24.408551   10.669507    32   291
   299  H      6.901681   24.249069    9.210037    32   291
   300  C      9.765127   31.645585    3.729875    31   301   304   305   306
   301  C     11.137270   32.159345    3.997795    44   300   302   307   308
   302  O     11.136251   32.628146    5.411766    58   301   303
   303  C      9.925341   33.419291    5.403982    44   302   304   309   310
   304  C      8.903525   32.538243    4.682843    31   300   303   311   312
   305  H      9.434333   31.682196    2.708041    32   300
   306  H      9.721038   30.583719    4.006514    32   300
   307  H     11.924675   31.458440    3.896340    45   301
   308  H     11.423352   32.952316    3.298290    45   301
   309  H      9.571300   33.681334    6.410926    45   303
   310  H     10.185749   34.413158    4.891562    45   303
   311  H      8.426868   31.863871    5.412098    32   304
   312  H      8.131014   33.139133    4.159520    32   304
   313  C     32.137153   27.576283   37.409030    31   314   317   318   319
   314  C     33.491584   27.051958   36.761673    44   313   315   320   321
   315  O     34.061318   26.311231   37.813586    58   314   316
   316  C     33.874642   27.135905   38.949579    44   315   317   322   323
   317  C     32.432004   27.547109   38.915456    31   313   316   324   325
   318  H     31.834322   28.555780   36.960151    32   313
   319  H     31.371592   26.783185   37.163717    32   313
   320  H     33.330822   26.349868   35.921325    45   314
   321  H     34.080765   27.934849   36.467173    45   314
   322  H     34.060313   26.558688   39.835344    45   316
   323  H     34.644644   27.906629   38.922620    45   316
   324  H     31.751902   26.822282   39.430730    32   317
   325  H     32.299942   28.528019   39.278211    32   317
   326  C      9.246482    3.389958   42.730691    31   327   330   331   332
   327  C      9.575628    1.882956   42.831891    44   326   328   333   334
   328  O     10.970906    1.704833   42.702141    58   327   329
   329  C     11.344318    2.694775   41.714349    44   328   330   335   336
   330  C     10.553426    3.888601   42.094490    31   326   329   337   338
   331  H      8.313423    3.581937   42.172950    32   326
   332  H      9.043127    3.745115   43.749333    32   326
   333  H      9.277542    1.433660   43.808807    45   327
   334  H      9.062398    1.331937   42.012497    45   327
   335  H     12.437185    2.792218   41.742431    45   329
   336  H     11.123448    2.326230   40.709404    45   329
   337  H     11.105710    4.521662   42.793820    32   330
   338  H     10.349598    4.555855   41.262539    32   330
   339  C     17.228186   39.830658   34.272707    31   340   343   344   345
   340  C     16.331675   38.715315   34.833628    44   339   341   346   347
   341  O     17.139801   38.081449   35.803315    58   340   342
   342  C     18.356071   37.850523   35.055614    44   341   343   348   349
   343  C     18.625283   39.219243   34.410207    31   339   342   350   351
   344  H     17.008661   40.015897   33.234302    32   339
   345  H     17.162625   40.768502   34.825092    32   339
   346  H     15.478527   39.204092   35.355500    45   340
   347  H     15.916060   37.990109   34.153802    45   340
   348  H     19.158290   37.608336   35.786086    45   342
   349  H     18.292319   37.008813   34.360915    45   342
   350  H     19.295194   39.696325   35.100082    32   343
   351  H     19.127349   39.151312   33.448809    32   343
   352  C     27.383766   24.857434    3.315847    31   353   356   357   358
   353  C     26.328174   24.854431    2.149682    44   352   354   359   360
   354  O     25.787498   26.159070    2.302518    58   353   355
   355  C     25.435970   26.289057    3.688163    44   354   356   361   362
   356  C     26.462027   25.422327    4.454383    31   352   355   363   364
   357  H     27.762659   23.850633    3.484732    32   352
   358  H     28.217818   25.587952    3.170102    32   352
   359  H     26.821940   24.803849    1.137872    45   353
   360  H     25.630162   24.062731    2.197810    45   353
   361  H     25.448308   27.367582    3.978591    45   355
   362  H     24.359525   25.895876    3.734172    45   355
   363  H     26.926005   25.955346    5.279373    32   356
   364  H     25.969697   24.590836    4.962038    32   356
   365  C      9.172492    2.478815   22.092983    31   366   369   370   371
   366  C     10.292742    1.633029   21.501041    44   365   367   372   373
   367  O      9.868743    0.293753   21.820428    58   366   368
   368  C      9.577864    0.379026   23.205344    44   367   369   374   375
   369  C      8.792215    1.700034   23.370232    31   365   368   376   377
   370  H      9.399531    3.492804   22.333884    32   365
   371  H      8.349642    2.510616   21.388650    32   365
   372  H     10.247511    1.721837   20.404777    45   366
   373  H     11.315734    1.843474   21.813843    45   366
   374  H      8.997640   -0.518399   23.473511    45   368
   375  H     10.516052    0.353273   23.815757    45   368
   376  H      7.703813    1.507889   23.347077    32   369
   377  H      9.043332    2.232853   24.285576    32   369
   378  C     34.469118   27.398843   11.318864    31   379   382   383   384
   379  C     35.838866   26.833884   11.769020    44   378   380   385   386
   380  O     35.825457   27.034914   13.215509    58   379   381
   381  C     35.411193   28.377932   13.351340    44   380   382   387   388
   382  C     34.235774   28.532500   12.382853    31   378   381   389   390
   383  H     34.518539   27.849660   10.275171    32   378
   384  H     33.746220   26.577047   11.357206    32   378
   385  H     36.102501   25.806152   11.535849    45   379
   386  H     36.624211   27.427921   11.253942    45   379
   387  H     35.180780   28.620986   14.357755    45   381
   388  H     36.288386   28.960104   12.978396    45   381
   389  H     33.273097   28.366637   12.930118    32   382
   390  H     34.145555   29.441708   11.837037    32   382
   391  C      7.781097   26.599861    1.819583    31   392   395   396   397
   392  C      7.481399   28.024195    2.240313    44   391   393   398   399
   393  O      6.294096   28.403189    1.505750    58   392   394
   394  C      6.532301   27.866725    0.190379    44   393   395   400   401
   395  C      7.096253   26.467794    0.431956    31   391   394   402   403
   396  H      8.881597   26.329557    1.752683    32   391
   397  H      7.388076   25.909660    2.576970    32   391
   398  H      7.231744   28.046503    3.326824    45   392
   399  H      8.259260   28.764377    2.070066    45   392
   400  H      5.568603   27.786606   -0.371113    45   394
   401  H      7.188857   28.558601   -0.357870    45   394
   402  H      6.286925   25.745027    0.566703    32   395
   403  H      7.668011   26.196868   -0.480998    32   395
   404  C     21.243221    9.925329   18.531753    31   405   408   409   410
   405  C     20.953422    8.613825   17.821651    44   404   406   411   412
   406  O     21.074891    7.665277   18.868189    58   405   407
   407  C     20.248773    8.210395   19.863683    44   406   408   413   414
   408  C     20.630537    9.697896   19.910944    31   404   407   415   416
   409  H     22.309760   10.157250   18.522440    32   404
   410  H     20.784541   10.816296   18.075651    32   404
   411  H     19.941380    8.521309   17.386158    45   405
   412  H     21.655089    8.487638   16.990219    45   405
   413  H     19.181400    8.078010   19.667459    45   407
   414  H     20.532220    7.739693   20.810638    45   407
   415  H     19.748435   10.298534   20.052808    32   408
   416  H     21.455890    9.807621   20.627826    32   408
   417  C     35.772287   45.311924   31.250817    31   418   421   422   423
   418  C     36.360652   44.192584   30.368560    44   417   419   424   425
   419  O     35.338910   43.172542   30.418805    58   418   420
   420  C     35.069405   43.056236   31.850777    44   419   421   426   427
   421  C     35.052858   44.469480   32.383706    31   417   420   428   429
   422  H     36.551787   45.937976   31.621167    32   417
   423  H     35.066388   45.942583   30.667209    32   417
   424  H     36.547644   44.484578   29.354151    45   418
   425  H     37.297271   43.661426   30.723834    45   418
   426  H     34.136640   42.496514   32.032360    45   420
   427  H     35.860678   42.436526   32.269251    45   420
   428  H     34.043629   44.861892   32.467595    32   421
   429  H     35.475580   44.597363   33.358922    32   421
   430  C      6.744182   33.431260    7.586128    31   431   434   435   436
   431  C      5.808323   33.879865    8.766357    44   430   432   437   438
   432  O      4.530795   34.018815    8.138432    58   431   433
   433  C      4.759589   34.597185    6.864976    44   432   434   439   440
   434  C      5.931619   33.771278    6.269902    31   430   433   441   442
   435  H      7.661483   34.008172    7.662715    32   430
   436  H      6.860869   32.311323    7.683453    32   430
   437  H      5.804724   33.191447    9.577954    45   431
   438  H      6.169925   34.843648    9.217581    45   431
   439  H      3.864115   34.510106    6.244834    45   433
   440  H      5.048740   35.649454    6.952332    45   433
   441  H      5.600356   32.837847    5.745658    32   434
   442  H      6.482981   34.313398    5.536003    32   434
   443  C      1.350100    5.935727   10.357050    31   444   447   448   449
   444  C      1.873214    6.284910   11.742658    44   443   445   450   451
   445  O      0.816315    7.079314   12.370290    58   444   446
   446  C      0.525533    8.016872   11.345299    44   445   447   452   453
   447  C      0.233568    7.013909   10.187647    31   443   446   454   455
   448  H      2.149743    6.002618    9.621575    32   443
   449  H      0.975167    4.947703   10.263553    32   443
   450  H      2.029852    5.444838   12.381145    45   444
   451  H      2.817341    6.860830   11.710523    45   444
   452  H     -0.316170    8.631983   11.611882    45   446
   453  H      1.373167    8.681932   11.131356    45   446
   454  H     -0.771079    6.641055   10.349045    32   447
   455  H      0.184963    7.425290    9.172992    32   447
   456  C     22.385319    3.726565   24.001853    31   457   460   461   462
   457  C     21.949634    5.165081   24.352279    44   456   458   463   464
   458  O     20.551692    5.060225   24.534899    58   457   459
   459  C     20.124819    4.382601   23.354823    44   458   460   465   466
   460  C     21.196832    3.340727   23.099910    31   456   459   467   468
   461  H     23.401223    3.644653   23.564447    32   456
   462  H     22.402569    3.097533   24.881621    32   456
   463  H     22.468292    5.450666   25.290738    45   457
   464  H     22.233097    5.793640   23.560834    45   457
   465  H     19.122482    3.976028   23.475997    45   459
   466  H     19.929001    5.162974   22.585347    45   459
   467  H     20.847545    2.343448   23.549220    32   460
   468  H     21.359131    3.227457   22.061519    32   460
   469  C      8.444826    5.284519   26.347806    31   470   473   474   475
   470  C      8.008059    5.316697   24.872303    44   469   471   476   477
   471  O      6.920154    6.262409   24.789403    58   470   472
   472  C      6.167418    6.009360   25.988590    44   471   473   478   479
   473  C      7.267675    6.031488   27.036044    31   469   472   480   481
   474  H      8.536992    4.282510   26.762280    32   469
   475  H      9.365979    5.888940   26.401133    32   469
   476  H      8.743704    5.657890   24.114430    45   470
   477  H      7.627275    4.329383   24.568383    45   470
   478  H      5.439636    6.877281   26.068981    45   472
   479  H      5.631633    5.035770   25.874709    45   472
   480  H      7.662782    7.011205   27.232429    32   473
   481  H      6.966483    5.492197   27.957728    32   473
   482  C     24.393343    7.093994   35.024185    31   483   486   487   488
   483  C     23.388248    6.287849   34.238346    44   482   484   489   490
   484  O     23.631369    4.976329   34.778246    58   483   485
   485  C     25.027643    4.794231   34.597542    44   484   486   491   492
   486  C     25.641566    6.178163   34.955129    31   482   485   493   494
   487  H     24.516942    8.092191   34.560345    32   482
   488  H     24.066264    7.228432   36.087123    32   482
   489  H     22.306813    6.556332   34.474346    45   483
   490  H     23.481596    6.260600   33.155116    45   483
   491  H     25.407518    3.965482   35.133849    45   485
   492  H     25.281223    4.673832   33.512954    45   485
   493  H     26.125491    6.093442   35.988635    32   486
   494  H     26.397464    6.544976   34.239642    32   486
   495  C      7.495479    5.459786    0.901650    31   496   499   500   501
   496  C      6.489701    4.989293   -0.190490    44   495   497   502   503
   497  O      5.558040    4.214767    0.486054    58   496   498
   498  C      6.305747    3.481190    1.455070    44   497   499   504   505
   499  C      7.035688    4.623056    2.119587    31   495   498   506   507
   500  H      8.529947    5.214039    0.603421    32   495
   501  H      7.391788    6.530523    1.148227    32   495
   502  H      5.924258    5.812947   -0.595926    45   496
   503  H      6.951552    4.354646   -0.997140    45   496
   504  H      5.596314    2.944051    2.108860    45   498
   505  H      6.956833    2.698585    0.924926    45   498
   506  H      6.445894    5.131905    2.827876    32   499
   507  H      7.930014    4.284964    2.725237    32   499
   508  C     13.240279   23.360488   28.644126    31   509   512   513   514
   509  C     13.520271   21.868553   28.494048    44   508   510   515   516
   510  O     12.458153   21.313694   29.291063    58   509   511
   511  C     12.626267   21.950083   30.548458    44   510   512   517   518
   512  C     12.789206   23.385045   30.130894    31   508   511   519   520
   513  H     14.175002   23.977344   28.488526    32   508
   514  H     12.506099   23.648373   27.902868    32   508
   515  H     13.477546   21.407982   27.521286    45   509
   516  H     14.527276   21.562301   28.938750    45   509
   517  H     11.760691   21.767237   31.095385    45   511
   518  H     13.434207   21.463460   31.112499    45   511
   519  H     11.969365   24.096364   30.373156    32   512
   520  H     13.705929   23.644872   30.650419    32   512
   521  C     44.496250    4.608529    7.278131    31   522   525   526   527
   522  C     43.795035    3.361427    7.779560    44   521   523   528   529
   523  O     44.265252    2.276522    6.941771    58   522   524
   524  C     44.161509    2.840387    5.669490    44   523   525   530   531
   525  C     44.848027    4.201204    5.838372    31   521   524   532   533
   526  H     43.882416    5.463953    7.298540    32   521
   527  H     45.456578    4.722633    7.871528    32   521
   528  H     44.023957    3.172100    8.832620    45   522
   529  H     42.717056    3.401159    7.729633    45   522
   530  H     44.742743    2.210514    5.004277    45   524
   531  H     43.112603    2.966469    5.296458    45   524
   532  H     45.904536    3.960348    5.785090    32   525
   533  H     44.586039    5.027791    5.181208    32   525
   534  C      4.015918   12.177532   36.209723    31   535   538   539   540
   535  C      2.523677   11.812353   36.268431    44   534   536   541   542
   536  O      2.092962   12.662711   37.300482    58   535   537
   537  C      2.946364   12.227930   38.361661    44   536   538   543   544
   538  C      4.318589   12.217893   37.719944    31   534   537   545   546
   539  H      4.643454   11.503299   35.667998    32   534
   540  H      4.151729   13.155213   35.698542    32   534
   541  H      1.925101   12.003519   35.323892    45   535
   542  H      2.409113   10.777897   36.550169    45   535
   543  H      2.825042   12.909287   39.184460    45   537
   544  H      2.711851   11.221756   38.717005    45   537
   545  H      4.824042   13.116099   38.021240    32   538
   546  H      5.005897   11.398367   38.012232    32   538
   547  C     31.045941   40.557034   11.756969    31   548   551   552   553
   548  C     32.424107   41.018338   12.199472    44   547   549   554   555
   549  O     33.280991   39.844946   12.344839    58   548   550
   550  C     32.369992   38.871806   12.951981    44   549   551   556   557
   551  C     31.098492   39.054785   12.147230    31   547   550   558   559
   552  H     30.384324   41.121998   12.420709    32   547
   553  H     30.826447   40.718600   10.700426    32   547
   554  H     32.837732   41.657079   11.403352    45   548
   555  H     32.360565   41.544569   13.191301    45   548
   556  H     32.928553   37.900434   12.917099    45   550
   557  H     32.231693   39.124643   14.014291    45   550
   558  H     31.049389   38.368105   11.269306    32   551
   559  H     30.267633   38.727302   12.729315    32   551
   560  C     38.698053   34.911738   38.532832    31   561   564   565   566
   561  C     39.297909   34.211662   39.746905    44   560   562   567   568
   562  O     39.525732   32.880802   39.310097    58   561   563
   563  C     38.373965   32.558810   38.507610    44   562   564   569   570
   564  C     38.283561   33.776570   37.601970    31   560   563   571   572
   565  H     37.818724   35.408077   38.860300    32   560
   566  H     39.336064   35.676083   38.083780    32   560
   567  H     40.267179   34.704022   39.985933    45   561
   568  H     38.641995   34.244092   40.622505    45   561
   569  H     38.682958   31.597754   37.973980    45   563
   570  H     37.565866   32.299925   39.144013    45   563
   571  H     38.940536   33.691334   36.729562    32   564
   572  H     37.288756   33.837645   37.176316    32   564
   573  C     32.715970    7.509274   28.683558    31   574   577   578   579
   574  C     33.610932    6.285450   28.302158    44   573   575   580   581
   575  O     34.847673    6.997584   28.008786    58   574   576
   576  C     34.425187    8.014084   27.059669    44   575   577   582   583
   577  C     33.083272    8.542191   27.553796    31   573   576   584   585
   578  H     31.670205    7.205684   28.745348    32   573
   579  H     32.944387    7.898253   29.677655    32   573
   580  H     33.746014    5.549776   29.093681    45   574
   581  H     33.261019    5.704733   27.433797    45   574
   582  H     35.181020    8.831044   27.069697    45   576
   583  H     34.453646    7.585566   26.063184    45   576
   584  H     33.172507    9.532098   27.940084    32   577
   585  H     32.368333    8.429008   26.697851    32   577
   586  C      3.970119   26.968155   36.191421    31   587   590   591   592
   587  C      4.493648   26.735216   37.588173    44   586   588   593   594
   588  O      3.580227   27.376601   38.487059    58   587   589
   589  C      3.248923   28.595575   37.759507    44   588   590   595   596
   590  C      2.766542   27.941651   36.457383    31   586   589   597   598
   591  H      4.683423   27.452073   35.533000    32   586
   592  H      3.650051   26.008601   35.759695    32   586
   593  H      4.574391   25.659100   37.922521    45   587
   594  H      5.475518   27.157433   37.669052    45   587
   595  H      2.494966   29.154867   38.333226    45   589
   596  H      4.161724   29.216399   37.669709    45   589
   597  H      1.789616   27.500795   36.602221    32   590
   598  H      2.666437   28.716275   35.660824    32   590
   599  C      9.576535   24.338002   43.655498    31   600   603   604   605
   600  C     10.218459   24.415031   45.061268    44   599   601   606   607
   601  O     10.601874   25.761879   45.219692    58   600   602
   602  C     11.211478   26.067185   43.946908    44   601   603   608   609
   603  C     10.135546   25.600019   42.971753    31   599   602   610   611
   604  H      9.830018   23.428665   43.103405    32   599
   605  H      8.492285   24.335259   43.684013    32   599
   606  H      9.495857   24.173392   45.856785    45   600
   607  H     11.056529   23.699301   45.124285    45   600
   608  H     11.401585   27.187375   43.836640    45   602
   609  H     12.225122   25.650051   43.982828    45   602
   610  H      9.423536   26.421271   42.876258    32   603
   611  H     10.549164   25.487628   41.975540    32   603
   612  C     27.414658    1.563692   29.413500    31   613   616   617   618
   613  C     27.052810    0.130603   29.724818    44   612   614   619   620
   614  O     27.630136   -0.594855   28.653363    58   613   615
   615  C     27.132474    0.095573   27.535719    44   614   616   621   622
   616  C     27.459945    1.616549   27.825302    31   612   615   623   624
   617  H     26.706201    2.297799   29.791142    32   612
   618  H     28.447547    1.818259   29.670370    32   612
   619  H     27.502405   -0.284626   30.623530    45   613
   620  H     25.955276    0.001942   29.770368    45   613
   621  H     27.645115   -0.299466   26.667207    45   615
   622  H     26.049382   -0.150008   27.423142    45   615
   623  H     28.432294    1.896027   27.433673    32   616
   624  H     26.737095    2.250766   27.277036    32   616
   625  C     15.136438   14.357483    5.787660    31   626   629   630   631
   626  C     14.302026   13.077585    5.908447    44   625   627   632   633
   627  O     13.083776   13.367808    5.173298    58   626   628
   628  C     12.813217   14.758433    5.382738    44   627   629   634   635
   629  C     14.212154   15.421223    5.136614    31   625   628   636   637
   630  H     15.447510   14.704293    6.750994    32   625
   631  H     15.990023   14.243481    5.149227    32   625
   632  H     14.779278   12.202113    5.490515    45   626
   633  H     14.040096   12.809202    6.957252    45   626
   634  H     12.046908   15.080773    4.616903    45   628
   635  H     12.499622   14.904297    6.421909    45   628
   636  H     14.448121   15.492518    4.058772    32   629
   637  H     14.296027   16.412193    5.561478    32   629
   638  C     27.422977   38.678634    9.924037    31   639   642   643   644
   639  C     27.567977   37.352942   10.650984    44   638   640   645   646
   640  O     27.113075   36.378339    9.716382    58   639   641
   641  C     25.841684   36.942234    9.331920    44   640   642   647   648
   642  C     26.183818   38.438302    9.061096    31   638   641   649   650
   643  H     27.301336   39.521604   10.610039    32   638
   644  H     28.286028   38.869292    9.265678    32   638
   645  H     28.645853   37.136679   10.836964    45   639
   646  H     27.027920   37.252038   11.564306    45   639
   647  H     25.590174   36.423794    8.338883    45   641
   648  H     25.095992   36.858482   10.156049    45   641
   649  H     26.368994   38.545032    7.948016    32   642
   650  H     25.373744   39.078359    9.369769    32   642
   651  C     15.544277   33.139020   16.284353    31   652   655   656   657
   652  C     14.570606   33.247441   15.076812    44   651   653   658   659
   653  O     13.823877   34.418905   15.332254    58   652   654
   654  C     13.363669   34.173495   16.647426    44   653   655   660   661
   655  C     14.599742   33.679557   17.407912    31   651   654   662   663
   656  H     15.806246   32.101826   16.370387    32   651
   657  H     16.480665   33.687484   16.047886    32   651
   658  H     15.167345   33.347594   14.155967    45   652
   659  H     14.024810   32.316219   14.977792    45   652
   660  H     12.963443   35.109596   17.068723    45   654
   661  H     12.478276   33.525689   16.659989    45   654
   662  H     14.962292   34.562385   17.953042    32   655
   663  H     14.345299   32.839350   18.069057    32   655
   664  C     39.906471   34.099174    9.691114    31   665   668   669   670
   665  C     39.924352   32.965388    8.650025    44   664   666   671   672
   666  O     38.911777   32.098014    9.149213    58   665   667
   667  C     39.179718   31.858431   10.495581    44   666   668   673   674
   668  C     39.700790   33.286146   11.012348    31   664   667   675   676
   669  H     40.823225   34.783381    9.706962    32   664
   670  H     39.079873   34.759608    9.469136    32   664
   671  H     39.696953   33.267894    7.604121    45   665
   672  H     40.937023   32.494759    8.656076    45   665
   673  H     38.346035   31.477127   11.066760    45   667
   674  H     40.034310   31.154928   10.526397    45   667
   675  H     38.894839   33.783035   11.586682    32   668
   676  H     40.604238   33.125810   11.620796    32   668
   677  C     43.100108   12.289046    7.114886    31   678   681   682   683
   678  C     41.869420   13.210426    6.858984    44   677   679   684   685
   679  O     41.996809   14.153333    7.929960    58   678   680
   680  C     42.328487   13.356306    9.109460    44   679   681   686   687
   681  C     43.438849   12.428939    8.659954    31   677   680   688   689
   682  H     42.822331   11.288572    6.799462    32   677
   683  H     43.961553   12.647932    6.570570    32   677
   684  H     41.802623   13.709889    5.901609    45   678
   685  H     40.953989   12.613269    7.016382    45   678
   686  H     42.646201   13.981502    9.952255    45   680
   687  H     41.450192   12.802815    9.468102    45   680
   688  H     44.396437   12.931733    8.942466    32   681
   689  H     43.415837   11.424156    9.110157    32   681
   690  C     24.701509   43.838490   10.241917    31   691   694   695   696
   691  C     24.582601   42.406182   10.767157    44   690   692   697   698
   692  O     23.951584   41.713820    9.671065    58   691   693
   693  C     24.798100   42.075724    8.592504    44   692   694   699   700
   694  C     24.880405   43.597911    8.723679    31   690   693   701   702
   695  H     23.702269   44.379508   10.341905    32   690
   696  H     25.485738   44.353002   10.776300    32   690
   697  H     25.535532   41.877456   10.999475    45   691
   698  H     23.966539   42.392604   11.680627    45   691
   699  H     25.803632   41.574216    8.767731    45   693
   700  H     24.349402   41.732018    7.655803    45   693
   701  H     25.785855   44.107558    8.327638    32   694
   702  H     24.015635   44.108659    8.252991    32   694
   703  C     39.314108   27.213513   23.536967    31   704   707   708   709
   704  C     39.735212   28.399136   22.669003    44   703   705   710   711
   705  O     39.049376   28.240359   21.431455    58   704   706
   706  C     39.291520   26.896893   21.108936    44   705   707   712   713
   707  C     38.971969   26.170264   22.432735    31   703   706   714   715
   708  H     40.128201   26.896082   24.215852    32   703
   709  H     38.473506   27.509776   24.127648    32   703
   710  H     39.472970   29.357394   23.093993    45   704
   711  H     40.833613   28.369506   22.539271    45   704
   712  H     38.598252   26.555768   20.291981    45   706
   713  H     40.301001   26.822805   20.756141    45   706
   714  H     37.940032   25.830036   22.425766    32   707
   715  H     39.557398   25.231169   22.525926    32   707
   716  C     35.701454   29.445183   41.826780    31   717   720   721   722
   717  C     36.242110   29.935306   43.183850    44   716   718   723   724
   718  O     36.435811   28.768075   43.990365    58   717   719
   719  C     35.484884   27.794792   43.530948    44   718   720   725   726
   720  C     35.653520   27.913840   42.032717    31   716   719   727   728
   721  H     34.701111   29.950061   41.616625    32   716
   722  H     36.368422   29.633268   41.023797    32   716
   723  H     37.187954   30.476326   43.043504    45   717
   724  H     35.539494   30.626341   43.644006    45   717
   725  H     35.769093   26.802716   43.885785    45   719
   726  H     34.516487   28.014910   43.976307    45   719
   727  H     36.608284   27.536842   41.677833    32   720
   728  H     34.739481   27.414966   41.598967    32   720
   729  C     33.137855   23.215915   19.679161    31   730   733   734   735
   730  C     33.468262   21.885376   19.016011    44   729   731   736   737
   731  O     34.079336   22.179838   17.770105    58   730   732
   732  C     33.209122   23.143432   17.197713    44   731   733   738   739
   733  C     32.994944   24.141769   18.426679    31   729   732   740   741
   734  H     32.222237   23.165549   20.270118    32   729
   735  H     33.930897   23.592804   20.313342    32   729
   736  H     34.216265   21.443724   19.622139    45   730
   737  H     32.597742   21.156212   18.845160    45   730
   738  H     33.738768   23.618793   16.344475    45   732
   739  H     32.304150   22.687900   16.827882    45   732
   740  H     33.778849   24.871432   18.383719    32   733
   741  H     32.015211   24.689734   18.295588    32   733
   742  C     41.647755   12.784537   40.268373    31   743   746   747   748
   743  C     41.994695   11.580470   41.145532    44   742   744   749   750
   744  O     40.864034   10.705532   40.906161    58   743   745
   745  C     40.792865   10.695626   39.474342    44   744   746   751   752
   746  C     40.873479   12.176891   39.032380    31   742   745   753   754
   747  H     40.882518   13.373204   40.920422    32   742
   748  H     42.530682   13.394551   40.000551    32   742
   749  H     42.968770   11.127797   40.902931    45   743
   750  H     42.018932   11.834430   42.197206    45   743
   751  H     41.641214   10.088876   39.052921    45   745
   752  H     39.878404   10.311233   39.090172    45   745
   753  H     41.369788   12.270540   38.059970    32   746
   754  H     39.870176   12.599341   38.931431    32   746
   755  C      0.260535   24.239540   38.525669    31   756   759   760   761
   756  C      1.427719   24.563809   37.610345    44   755   757   762   763
   757  O      2.518048   23.857209   38.263724    58   756   758
   758  C      2.425849   24.243627   39.662346    44   757   759   764   765
   759  C      0.909278   24.631730   39.866296    31   755   758   766   767
   760  H     -0.624640   24.866777   38.295759    32   755
   761  H      0.010835   23.185197   38.554810    32   755
   762  H      1.329671   24.193295   36.594270    45   756
   763  H      1.717128   25.621527   37.515567    45   756
   764  H      2.705652   23.424427   40.373964    45   758
   765  H      3.046463   25.125898   39.828299    45   758
   766  H      0.527648   24.085968   40.791321    32   759
   767  H      0.796407   25.661641   40.154805    32   759
   768  C      7.413948    1.074895    7.338924    31   769   772   773   774
   769  C      7.446903    1.436040    5.843713    44   768   770   775   776
   770  O      6.118639    1.083598    5.437152    58   769   771
   771  C      5.969823   -0.198941    6.014880    44   770   772   777   778
   772  C      6.297071    0.016096    7.484381    31   768   771   779   780
   773  H      8.435019    0.770198    7.654974    32   768
   774  H      7.215110    1.956363    7.902351    32   768
   775  H      7.569557    2.541535    5.644949    45   769
   776  H      8.178073    0.906093    5.253072    45   769
   777  H      4.886646   -0.496189    5.935600    45   771
   778  H      6.607896   -0.956825    5.530654    45   771
   779  H      5.462279    0.414245    8.073898    32   772
   780  H      6.584564   -0.918676    7.883490    32   772
   781  C     36.229664   36.647090   20.247188    31   782   785   786   787
   782  C     36.074592   37.882120   19.372377    44   781   783   788   789
   783  O     37.050136   38.848436   19.849744    58   782   784
   784  C     37.235371   38.548040   21.237908    44   783   785   790   791
   785  C     37.431833   37.042693   21.171308    31   781   784   792   793
   786  H     35.319902   36.550623   20.839904    32   781
   787  H     36.388674   35.764097   19.603238    32   781
   788  H     36.190034   37.655160   18.293798    45   782
   789  H     35.092985   38.363728   19.395847    45   782
   790  H     38.156339   39.103349   21.536482    45   784
   791  H     36.395855   38.896392   21.863772    45   784
   792  H     38.358158   36.668652   20.783362    32   785
   793  H     37.365703   36.558462   22.189302    32   785
   794  C      4.376692   16.357719   31.992737    31   795   798   799   800
   795  C      3.196069   17.275469   32.318394    44   794   796   801   802
   796  O      3.091504   18.089575   31.137644    58   795   797
   797  C      4.428751   18.464648   30.933657    44   796   798   803   804
   798  C      5.109062   17.121882   30.843232    31   794   797   805   806
   799  H      4.933194   16.017838   32.842084    32   794
   800  H      3.981783   15.449540   31.536040    32   794
   801  H      2.189764   16.800466   32.465825    45   795
   802  H      3.412754   17.920885   33.197713    45   795
   803  H      4.458568   19.107569   30.089314    45   797
   804  H      4.844835   19.020435   31.834244    45   797
   805  H      4.862369   16.629828   29.910102    32   798
   806  H      6.186942   17.091019   30.932766    32   798
   807  C     23.846650    6.593189   21.773203    31   808   811   812   813
   808  C     24.132531    7.743141   22.763423    44   807   809   814   815
   809  O     23.744478    8.848987   21.941183    58   808   810
   810  C     24.502849    8.611046   20.747524    44   809   811   816   817
   811  C     24.498206    7.116437   20.466691    31   807   810   818   819
   812  H     24.167443    5.612656   22.170128    32   807
   813  H     22.770847    6.515991   21.673779    32   807
   814  H     23.626589    7.707927   23.687615    45   808
   815  H     25.246439    7.842191   23.021163    45   808
   816  H     24.085853    9.203927   19.905356    45   810
   817  H     25.532631    8.968109   20.843460    45   810
   818  H     23.744552    6.933146   19.703458    32   811
   819  H     25.443282    6.725137   20.055583    32   811
   820  C     28.144610    5.797893    6.243652    31   821   824   825   826
   821  C     28.290389    7.334977    6.386120    44   820   822   827   828
   822  O     28.274089    7.495811    7.787084    58   821   823
   823  C     27.145719    6.774698    8.225972    44   822   824   829   830
   824  C     27.333327    5.436374    7.492103    31   820   823   831   832
   825  H     27.534158    5.497377    5.347199    32   820
   826  H     29.053900    5.274174    6.211456    32   820
   827  H     29.278672    7.704198    6.094230    45   821
   828  H     27.520818    7.927271    5.855333    45   821
   829  H     27.210675    6.730939    9.329133    45   823
   830  H     26.224775    7.276060    7.972080    45   823
   831  H     27.798175    4.699201    8.159435    32   824
   832  H     26.434480    4.987329    7.117901    32   824
   833  C     36.207251    1.992335   19.191409    31   834   837   838   839
   834  C     36.253383    3.295682   18.335008    44   833   835   840   841
   835  O     37.172353    3.035284   17.249693    58   834   836
   836  C     38.318273    2.436646   17.949313    44   835   837   842   843
   837  C     37.665500    1.389618   18.822717    31   833   836   844   845
   838  H     36.156251    2.154857   20.266512    32   833
   839  H     35.356490    1.340762   18.904572    32   833
   840  H     35.326635    3.642832   17.895804    45   834
   841  H     36.671782    4.107077   18.969297    45   834
   842  H     38.992001    2.066512   17.170086    45   836
   843  H     38.908388    3.173090   18.566856    45   836
   844  H     37.515950    0.494035   18.175158    32   837
   845  H     38.232880    1.168614   19.722050    32   837
   846  C     37.621699   24.838961   37.411323    31   847   850   851   852
   847  C     37.032428   23.401551   37.357609    44   846   848   853   854
   848  O     36.725293   23.229749   35.964899    58   847   849
   849  C     35.980312   24.436079   35.675731    44   848   850   855   856
   850  C     36.854230   25.552390   36.269841    31   846   849   857   858
   851  H     37.389316   25.241411   38.382361    32   846
   852  H     38.719442   24.842314   37.254918    32   846
   853  H     37.812296   22.710270   37.674244    45   847
   854  H     36.190319   23.342708   38.071468    45   847
   855  H     35.783812   24.530901   34.619374    45   849
   856  H     34.982434   24.360916   36.142267    45   849
   857  H     37.659434   25.908009   35.584933    32   850
   858  H     36.250920   26.337483   36.658455    32   850
   859  C      2.684024   15.788857   36.840805    31   860   863   864   865
   860  C      2.437450   16.838970   35.784361    44   859   861   866   867
   861  O      3.760511   17.225996   35.389604    58   860   862
   862  C      4.412719   17.261878   36.646207    44   861   863   868   869
   863  C      4.179495   15.813861   37.154093    31   859   862   870   871
   864  H      2.043441   15.901752   37.692300    32   859
   865  H      2.417886   14.811679   36.429641    32   859
   866  H      1.931948   16.415918   34.895291    45   860
   867  H      1.832161   17.703909   36.048295    45   860
   868  H      5.505664   17.415812   36.454209    45   862
   869  H      4.084566   18.088499   37.298330    45   862
   870  H      4.751362   15.105831   36.570596    32   863
   871  H      4.491672   15.666463   38.179903    32   863
   872  C     25.902236   25.965680   34.064659    31   873   876   877   878
   873  C     26.993980   25.329037   33.211206    44   872   874   879   880
   874  O     26.262792   24.715973   32.142907    58   873   875
   875  C     25.147158   24.058113   32.822032    44   874   876   881   882
   876  C     24.565280   25.168399   33.696038    31   872   875   883   884
   877  H     26.168939   25.811021   35.109336    32   872
   878  H     25.687455   27.022283   33.998301    32   872
   879  H     27.756955   25.989679   32.777995    45   873
   880  H     27.531141   24.474187   33.681194    45   873
   881  H     24.482633   23.656903   32.043454    45   875
   882  H     25.481459   23.188617   33.397773    45   875
   883  H     23.887926   25.785122   33.095600    32   876
   884  H     24.112040   24.710586   34.552527    32   876
   885  C      4.265795    9.036267   29.401355    31   886   889   890   891
   886  C      3.667778    8.548955   28.068790    44   885   887   892   893
   887  O      3.165180    7.241795   28.275981    58   886   888
   888  C      3.701673    6.765288   29.501908    44   887   889   894   895
   889  C      3.585230    7.993400   30.364050    31   885   888   896   897
   890  H      5.339357    8.866253   29.516012    32   885
   891  H      3.992962   10.069588   29.584901    32   885
   892  H      2.846597    9.137835   27.770579    45   886
   893  H      4.379323    8.618000   27.230491    45   886
   894  H      3.154753    5.887135   29.856556    45   888
   895  H      4.760815    6.482078   29.381808    45   888
   896  H      2.520153    8.170172   30.378895    32   889
   897  H      4.033450    7.850845   31.342494    32   889
   898  C     14.252422   34.682590    5.318387    31   899   902   903   904
   899  C     13.635473   36.127116    5.494268    44   898   900   905   906
   900  O     14.622257   36.985024    4.935192    58   899   901
   901  C     14.846057   36.405850    3.653484    44   900   902   907   908
   902  C     15.142886   34.932283    4.049808    31   898   901   909   910
   903  H     14.890731   34.280909    6.083929    32   898
   904  H     13.479251   33.916006    5.162035    32   898
   905  H     12.684844   36.213891    4.954116    45   899
   906  H     13.554783   36.407952    6.593844    45   899
   907  H     13.962684   36.577404    3.030807    45   901
   908  H     15.670441   36.912836    3.176624    45   901
   909  H     15.001478   34.293763    3.190748    32   902
   910  H     16.197883   34.816208    4.399796    32   902
   911  C      3.343730   36.899196   16.369606    31   912   915   916   917
   912  C      2.597798   36.008194   17.315420    44   911   913   918   919
   913  O      2.408149   36.790228   18.516225    58   912   914
   914  C      3.620936   37.621937   18.539666    44   913   915   920   921
   915  C      3.617765   38.256465   17.161619    31   911   914   922   923
   916  H      4.250840   36.420194   16.052233    32   911
   917  H      2.751009   37.097904   15.471723    32   911
   918  H      1.646643   35.757451   16.937752    45   912
   919  H      3.226606   35.105957   17.573261    45   912
   920  H      3.453278   38.317305   19.351729    45   914
   921  H      4.456777   36.962255   18.845301    45   914
   922  H      2.754581   38.938228   17.040011    32   915
   923  H      4.587293   38.721343   16.974016    32   915
   924  C     36.568573   41.968783   17.618256    31   925   928   929   930
   925  C     35.140052   42.422728   17.777404    44   924   926   931   932
   926  O     34.390207   41.191347   17.857915    58   925   927
   927  C     34.846361   40.485569   16.716243    44   926   928   933   934
   928  C     36.383355   40.706273   16.717819    31   924   927   935   936
   929  H     37.268695   42.746320   17.276752    32   924
   930  H     36.975860   41.699323   18.591507    32   924
   931  H     35.014171   42.954957   18.700555    45   925
   932  H     34.882639   43.097077   16.937532    45   925
   933  H     34.448981   39.436120   16.748119    45   927
   934  H     34.377036   40.929684   15.865352    45   927
   935  H     36.764529   39.829855   17.253371    32   928
   936  H     36.848160   40.817653   15.709562    32   928
   937  C     33.101769   18.264505    2.083426    31   938   941   942   943
   938  C     31.856594   18.112262    2.929489    44   937   939   944   945
   939  O     32.328818   17.701032    4.287435    58   938   940
   940  C     33.421724   16.807973    4.000237    44   939   941   946   947
   941  C     34.197681   17.595453    2.983668    31   937   940   948   949
   942  H     33.070727   17.772612    1.128087    32   937
   943  H     33.334978   19.351902    2.025068    32   937
   944  H     31.223713   18.948622    2.999326    45   938
   945  H     31.230514   17.279279    2.549912    45   938
   946  H     34.043139   16.621009    4.978484    45   940
   947  H     33.008183   15.851657    3.676995    45   940
   948  H     34.748298   18.428122    3.485967    32   941
   949  H     34.878150   16.933820    2.450027    32   941
   950  C      2.183262   26.932674   31.456566    31   951   954   955   956
   951  C      3.723443   26.901991   31.133889    44   950   952   957   958
   952  O      4.016470   25.540538   31.362373    58   951   953
   953  C      3.446609   25.231205   32.643708    44   952   954   959   960
   954  C      2.222674   26.137802   32.793218    31   950   953   961   962
   955  H      1.814661   27.929726   31.574354    32   950
   956  H      1.557963   26.530607   30.645170    32   950
   957  H      3.974453   27.091952   30.089430    45   951
   958  H      4.387504   27.546649   31.782545    45   951
   959  H      3.151507   24.207403   32.570385    45   953
   960  H      4.227845   25.337564   33.436982    45   953
   961  H      1.287370   25.726624   33.060831    32   954
   962  H      2.482564   26.849955   33.612660    32   954
   963  C     11.997609   17.150862   28.367412    31   964   967   968   969
   964  C     13.283441   16.923801   27.579810    44   963   965   970   971
   965  O     14.121728   16.172342   28.439146    58   964   966
   966  C     13.725521   16.541539   29.818352    44   965   967   972   973
   967  C     12.190923   16.523748   29.750739    31   963   966   974   975
   968  H     11.691862   18.207362   28.519110    32   963
   969  H     11.138616   16.738630   27.847085    32   963
   970  H     13.201265   16.314977   26.684690    45   964
   971  H     13.796271   17.872152   27.310058    45   964
   972  H     14.303050   15.827696   30.438726    45   966
   973  H     14.046031   17.591332   29.983807    45   966
   974  H     11.822743   15.463491   29.763199    32   967
   975  H     11.661996   16.942441   30.572886    32   967
   976  C     11.679213   11.750616   26.503719    31   977   980   981   982
   977  C     11.280367   13.054167   25.798467    44   976   978   983   984
   978  O     11.923207   14.116993   26.492927    58   977   979
   979  C     13.196242   13.528827   26.777665    44   978   980   985   986
   980  C     12.852228   12.165157   27.361913    31   976   979   987   988
   981  H     10.862987   11.306371   27.093889    32   976
   982  H     11.853284   10.970437   25.734605    32   976
   983  H     11.486908   13.095681   24.702274    45   977
   984  H     10.212673   13.189174   25.941604    45   977
   985  H     13.799939   13.531416   25.831320    45   979
   986  H     13.739369   14.109932   27.549906    45   979
   987  H     13.711067   11.415524   27.330615    32   980
   988  H     12.532047   12.268223   28.393343    32   980
   989  C     14.276832    2.841834    9.824531    31   990   993   994   995
   990  C     14.088094    3.671405   11.064171    44   989   991   996   997
   991  O     13.830206    4.992308   10.536783    58   990   992
   992  C     14.935337    5.177502    9.673911    44   991   993   998   999
   993  C     15.159814    3.795447    8.964892    31   989   992  1000  1001
   994  H     14.760691    1.898782    9.961007    32   989
   995  H     13.305099    2.615154    9.354724    32   989
   996  H     13.213128    3.304565   11.594954    45   990
   997  H     14.985209    3.670158   11.759164    45   990
   998  H     14.604008    5.919857    8.878067    45   992
   999  H     15.810855    5.587772   10.166659    45   992
  1000  H     14.917937    3.872286    7.916293    32   993
  1001  H     16.247082    3.558118    9.021417    32   993
  1002  C     39.747205   23.401053   27.032317    31  1003  1006  1007  1008
  1003  C     40.338580   24.063655   25.724367    44  1002  1004  1009  1010
  1004  O     40.959983   25.211004   26.266473    58  1003  1005
  1005  C     39.934240   25.795410   27.095915    44  1004  1006  1011  1012
  1006  C     39.353980   24.646798   27.871594    31  1002  1005  1013  1014
  1007  H     38.918389   22.785781   26.809142    32  1002
  1008  H     40.556370   22.794528   27.524467    32  1002
  1009  H     41.096541   23.459898   25.275503    45  1003
  1010  H     39.511828   24.299896   24.996861    45  1003
  1011  H     40.425404   26.501706   27.745528    45  1005
  1012  H     39.240834   26.318211   26.391172    45  1005
  1013  H     39.661946   24.581898   28.905998    32  1006
  1014  H     38.270914   24.668839   27.974897    32  1006
  1015  C      0.824879   40.783215    8.121690    31  1016  1019  1020  1021
  1016  C      1.301890   41.986765    7.306150    44  1015  1017  1022  1023
  1017  O      2.267141   42.720866    8.152015    58  1016  1018
  1018  C      1.745996   42.575504    9.467389    44  1017  1019  1024  1025
  1019  C      1.518645   41.086758    9.539321    31  1015  1018  1026  1027
  1020  H     -0.236276   40.641962    8.128501    32  1015
  1021  H      1.242440   39.807548    7.814685    32  1015
  1022  H      1.685163   41.801522    6.296908    45  1016
  1023  H      0.501018   42.741696    7.241351    45  1016
  1024  H      2.469491   42.993692   10.138273    45  1018
  1025  H      0.763737   43.129844    9.581317    45  1018
  1026  H      2.519148   40.591340    9.488285    32  1019
  1027  H      0.903230   40.867299   10.421924    32  1019
  1028  C     12.865295   37.569662   31.599078    31  1029  1032  1033  1034
  1029  C     14.326031   37.025622   31.610767    44  1028  1030  1035  1036
  1030  O     14.802700   36.975951   30.270767    58  1029  1031
  1031  C     13.625659   36.875183   29.479059    44  1030  1032  1037  1038
  1032  C     12.682222   37.903578   30.118597    31  1028  1031  1039  1040
  1033  H     12.164552   36.779072   31.914116    32  1028
  1034  H     12.753526   38.422459   32.299829    32  1028
  1035  H     14.973584   37.653935   32.195015    45  1029
  1036  H     14.370352   36.037061   32.117695    45  1029
  1037  H     13.826586   37.215667   28.475490    45  1031
  1038  H     13.278073   35.819508   29.433932    45  1031
  1039  H     13.044774   38.908733   29.965642    32  1032
  1040  H     11.673924   37.750749   29.771599    32  1032
  1041  C     11.073650   36.798977    1.856739    31  1042  1045  1046  1047
  1042  C     11.727836   35.437761    1.530876    44  1041  1043  1048  1049
  1043  O     10.628666   34.759982    0.893925    58  1042  1044
  1044  C      9.506653   35.047525    1.719749    44  1043  1045  1050  1051
  1045  C      9.751048   36.328772    2.503519    31  1041  1044  1052  1053
  1046  H     11.653087   37.335131    2.616894    32  1041
  1047  H     11.024265   37.353200    0.925634    32  1041
  1048  H     12.532642   35.622940    0.789557    45  1042
  1049  H     12.157886   34.971483    2.411937    45  1042
  1050  H      8.608565   35.091215    1.059904    45  1044
  1051  H      9.295986   34.220135    2.393592    45  1044
  1052  H      8.911348   36.950471    2.379801    32  1045
  1053  H      9.903100   36.150318    3.574273    32  1045
  1054  C      1.209997   19.458372   28.037752    31  1055  1058  1059  1060
  1055  C      0.813735   18.114762   28.732522    44  1054  1056  1061  1062
  1056  O     -0.142763   18.515267   29.711501    58  1055  1057
  1057  C      0.415922   19.674042   30.290239    44  1056  1058  1063  1064
  1058  C      0.705560   20.506001   29.054846    31  1054  1057  1065  1066
  1059  H      2.242805   19.415799   27.741680    32  1054
  1060  H      0.653035   19.616860   27.120394    32  1054
  1061  H      0.421374   17.372619   28.054183    45  1055
  1062  H      1.699985   17.667258   29.279555    45  1055
  1063  H     -0.329792   20.241426   30.910129    45  1057
  1064  H      1.343874   19.444962   30.819926    45  1057
  1065  H     -0.155942   21.089374   28.736958    32  1058
  1066  H      1.498672   21.235855   29.230741    32  1058
  1067  C     18.556182   11.272236   33.937205    31  1068  1071  1072  1073
  1068  C     18.163779   12.664718   34.510796    44  1067  1069  1074  1075
  1069  O     17.803936   12.393852   35.853331    58  1068  1070
  1070  C     18.818545   11.543469   36.324482    44  1069  1071  1076  1077
  1071  C     19.052768   10.511782   35.164418    31  1067  1070  1078  1079
  1072  H     17.691811   10.735434   33.499365    32  1067
  1073  H     19.308875   11.396562   33.205435    32  1067
  1074  H     18.976806   13.424219   34.404152    45  1068
  1075  H     17.331753   13.056036   33.914691    45  1068
  1076  H     19.739321   12.146888   36.653695    45  1070
  1077  H     18.448858   10.978433   37.181483    45  1070
  1078  H     20.091990   10.143844   35.196466    32  1071
  1079  H     18.474580    9.624925   35.339232    32  1071
  1080  C     24.112861   23.717590   23.253679    31  1081  1084  1085  1086
  1081  C     22.813065   24.308201   23.917013    44  1080  1082  1087  1088
  1082  O     22.324199   23.217025   24.669449    58  1081  1083
  1083  C     22.491638   22.050164   23.902647    44  1082  1084  1089  1090
  1084  C     23.967891   22.159893   23.364165    31  1080  1083  1091  1092
  1085  H     24.127126   23.959941   22.134663    32  1080
  1086  H     24.941079   24.069967   23.789434    32  1080
  1087  H     23.054983   25.120379   24.616989    45  1081
  1088  H     22.150785   24.694640   23.100426    45  1081
  1089  H     22.322480   21.128372   24.461156    45  1083
  1090  H     21.737129   22.134975   23.079842    45  1083
  1091  H     24.670754   21.785458   24.065491    32  1084
  1092  H     24.037704   21.600116   22.348963    32  1084
  1093  C      8.167304   17.594441    6.381411    31  1094  1097  1098  1099
  1094  C      9.209237   18.479494    7.061587    44  1093  1095  1100  1101
  1095  O      8.669831   18.500079    8.375851    58  1094  1096
  1096  C      7.294333   18.905134    8.110049    44  1095  1097  1102  1103
  1097  C      6.847003   18.202165    6.859805    31  1093  1096  1104  1105
  1098  H      8.118690   17.595886    5.299802    32  1093
  1099  H      8.354991   16.548691    6.684575    32  1093
  1100  H     10.215389   17.969313    7.077815    45  1094
  1101  H      9.345156   19.457630    6.620761    45  1094
  1102  H      6.683330   18.599346    8.955142    45  1096
  1103  H      7.300577   20.001823    8.047131    45  1096
  1104  H      6.045852   17.493812    7.172526    32  1097
  1105  H      6.462571   18.914098    6.144332    32  1097
  1106  C      0.087687    3.974669    1.931784    31  1107  1110  1111  1112
  1107  C      0.767626    4.964613    0.976100    44  1106  1108  1113  1114
  1108  O      1.237939    4.118946   -0.077053    58  1107  1109
  1109  C      1.983152    3.140814    0.588754    44  1108  1110  1115  1116
  1110  C      1.096771    2.771723    1.796010    31  1106  1109  1117  1118
  1111  H      0.052883    4.342623    2.995904    32  1106
  1112  H     -0.972635    3.745813    1.586314    32  1106
  1113  H      0.162976    5.805452    0.547027    45  1107
  1114  H      1.626694    5.416969    1.452229    45  1107
  1115  H      2.200711    2.328511   -0.140596    45  1109
  1116  H      2.970908    3.480966    0.870753    45  1109
  1117  H      0.628378    1.828861    1.578721    32  1110
  1118  H      1.717574    2.578990    2.692572    32  1110
  1119  C      2.277552   44.012137   25.155422    31  1120  1123  1124  1125
  1120  C      1.940680   42.508468   25.488097    44  1119  1121  1126  1127
  1121  O      2.326130   41.785907   24.346479    58  1120  1122
  1122  C      1.818223   42.541505   23.257542    44  1121  1123  1128  1129
  1123  C      2.369778   43.965361   23.584057    31  1119  1122  1130  1131
  1124  H      1.496056   44.667407   25.548847    32  1119
  1125  H      3.232767   44.345795   25.607472    32  1119
  1126  H      2.423845   42.156720   26.399792    45  1120
  1127  H      0.856072   42.338200   25.622669    45  1120
  1128  H      2.168061   42.083170   22.348873    45  1122
  1129  H      0.707366   42.542453   23.258786    45  1122
  1130  H      3.416270   44.094223   23.246867    32  1123
  1131  H      1.769756   44.708064   23.127616    32  1123
  1132  C     33.502841   10.924985   16.132503    31  1133  1136  1137  1138
  1133  C     34.601756   11.973899   16.164610    44  1132  1134  1139  1140
  1134  O     35.573929   11.364178   17.003537    58  1133  1135
  1135  C     34.882827   10.908219   18.134029    44  1134  1136  1141  1142
  1136  C     33.545623   10.368305   17.558050    31  1132  1135  1143  1144
  1137  H     32.549867   11.355464   15.812268    32  1132
  1138  H     33.731241   10.103474   15.393386    32  1132
  1139  H     35.067144   12.199366   15.142976    45  1133
  1140  H     34.269698   12.910536   16.547463    45  1133
  1141  H     35.509027   10.119847   18.571295    45  1135
  1142  H     34.721739   11.736841   18.819708    45  1135
  1143  H     33.519179    9.267116   17.567796    32  1136
  1144  H     32.680447   10.746477   18.102153    32  1136
  1145  C      8.752950    7.025620   12.084249    31  1146  1149  1150  1151
  1146  C      8.988557    8.017962   10.953517    44  1145  1147  1152  1153
  1147  O      9.973306    7.405846   10.120738    58  1146  1148
  1148  C     11.024319    6.992141   11.014919    44  1147  1149  1154  1155
  1149  C     10.202072    6.553628   12.255497    31  1145  1148  1156  1157
  1150  H      8.302300    7.558392   12.878252    32  1145
  1151  H      8.181119    6.111300   11.738965    32  1145
  1152  H      8.032270    8.089260   10.384569    45  1146
  1153  H      9.333264    9.024124   11.232542    45  1146
  1154  H     11.648065    6.217843   10.613154    45  1148
  1155  H     11.643710    7.880242   11.219761    45  1148
  1156  H     10.208616    5.456986   12.393747    32  1149
  1157  H     10.718128    6.831211   13.177088    32  1149
  1158  C     25.679696   13.486602   28.353094    31  1159  1162  1163  1164
  1159  C     25.977657   12.220876   27.571481    44  1158  1160  1165  1166
  1160  O     27.202461   11.788512   28.181802    58  1159  1161
  1161  C     28.012113   12.970703   28.239432    44  1160  1162  1167  1168
  1162  C     27.059055   14.149984   28.519460    31  1158  1161  1169  1170
  1163  H     24.947963   14.100996   27.882475    32  1158
  1164  H     25.231563   13.265307   29.346965    32  1158
  1165  H     25.117724   11.492498   27.670990    45  1159
  1166  H     26.143983   12.365459   26.447278    45  1159
  1167  H     28.846905   12.852203   28.935140    45  1161
  1168  H     28.504329   13.064911   27.224333    45  1161
  1169  H     27.240142   14.628349   29.503891    32  1162
  1170  H     27.257019   14.966339   27.770856    32  1162
  1171  C     39.994475   17.035105   40.980207    31  1172  1175  1176  1177
  1172  C     41.510126   17.033778   40.618289    44  1171  1173  1178  1179
  1173  O     42.209372   16.801199   41.861818    58  1172  1174
  1174  C     41.490492   17.557323   42.819386    44  1173  1175  1180  1181
  1175  C     40.045420   17.099236   42.553708    31  1171  1174  1182  1183
  1176  H     39.486519   17.853656   40.392305    32  1171
  1177  H     39.470471   16.123356   40.741033    32  1171
  1178  H     41.797984   16.244370   39.880684    45  1172
  1179  H     41.932028   17.952140   40.201366    45  1172
  1180  H     41.710762   17.277962   43.867256    45  1174
  1181  H     41.665578   18.639483   42.722769    45  1174
  1182  H     39.806555   16.140919   43.055676    32  1175
  1183  H     39.276232   17.736345   43.006737    32  1175
  1184  C     17.150210   43.234203   11.806813    31  1185  1188  1189  1190
  1185  C     15.977012   43.204879   10.786557    44  1184  1186  1191  1192
  1186  O     15.500843   44.580353   10.843205    58  1185  1187
  1187  C     16.720293   45.313060   10.605069    44  1186  1188  1193  1194
  1188  C     17.786252   44.582150   11.457004    31  1184  1187  1195  1196
  1189  H     16.821057   43.267067   12.890621    32  1184
  1190  H     17.724616   42.360750   11.743802    32  1184
  1191  H     16.231852   42.985512    9.754200    45  1185
  1192  H     15.140423   42.539819   10.991674    45  1185
  1193  H     16.888617   45.347421    9.517747    45  1187
  1194  H     16.582330   46.319429   11.053006    45  1187
  1195  H     18.772515   44.507621   10.955649    32  1188
  1196  H     17.958013   45.178220   12.354588    32  1188
  1197  C     16.037787   14.433883   39.351148    31  1198  1201  1202  1203
  1198  C     16.161340   13.103924   40.213191    44  1197  1199  1204  1205
  1199  O     17.479005   13.195604   40.737889    58  1198  1200
  1200  C     18.348128   13.624110   39.685840    44  1199  1201  1206  1207
  1201  C     17.423856   14.354461   38.654356    31  1197  1200  1208  1209
  1202  H     15.194583   14.334374   38.613364    32  1197
  1203  H     15.741109   15.334069   39.874396    32  1197
  1204  H     15.485688   13.080171   41.066417    45  1198
  1205  H     16.017710   12.164560   39.657449    45  1198
  1206  H     19.096044   14.324414   40.108685    45  1200
  1207  H     18.860428   12.730221   39.311153    45  1200
  1208  H     17.842573   15.339924   38.298219    32  1201
  1209  H     17.268541   13.750617   37.788111    32  1201
  1210  C     23.504149   34.446454   43.093996    31  1211  1214  1215  1216
  1211  C     24.911306   34.740125   42.458873    44  1210  1212  1217  1218
  1212  O     25.714455   33.879549   43.223788    58  1211  1213
  1213  C     25.376727   34.065603   44.577358    44  1212  1214  1219  1220
  1214  C     23.842892   34.367760   44.584302    31  1210  1213  1221  1222
  1215  H     22.765877   35.260596   42.908325    32  1210
  1216  H     23.073759   33.566085   42.680903    32  1210
  1217  H     24.977539   34.546236   41.387689    45  1211
  1218  H     25.058290   35.825839   42.611833    45  1211
  1219  H     25.609393   33.220663   45.235551    45  1213
  1220  H     25.874806   34.979446   44.984085    45  1213
  1221  H     23.280624   33.597019   45.131215    32  1214
  1222  H     23.694777   35.350197   45.049704    32  1214
  1223  C     11.845797    2.995397   27.227850    31  1224  1227  1228  1229
  1224  C     11.321989    2.143581   26.015691    44  1223  1225  1230  1231
  1225  O      9.995153    1.793863   26.362244    58  1224  1226
  1226  C      9.979910    1.554129   27.734329    44  1225  1227  1232  1233
  1227  C     10.718312    2.793167   28.273796    31  1223  1226  1234  1235
  1228  H     12.859878    2.665731   27.477719    32  1223
  1229  H     11.931334    4.064935   27.047591    32  1223
  1230  H     11.355920    2.685598   25.041710    45  1224
  1231  H     11.969505    1.290446   25.916328    45  1224
  1232  H      8.985268    1.381537   28.089467    45  1226
  1233  H     10.536823    0.609886   27.991612    45  1226
  1234  H     10.108934    3.688845   28.370216    32  1227
  1235  H     11.082078    2.666767   29.289808    32  1227
  1236  C     34.878184   34.747637   39.134584    31  1237  1240  1241  1242
  1237  C     34.894569   36.279066   39.149519    44  1236  1238  1243  1244
  1238  O     36.023165   36.539006   39.978259    58  1237  1239
  1239  C     35.813391   35.788241   41.142605    44  1238  1240  1245  1246
  1240  C     35.391180   34.396301   40.555524    31  1236  1239  1247  1248
  1241  H     33.856809   34.303863   38.961383    32  1236
  1242  H     35.522216   34.348272   38.372984    32  1236
  1243  H     35.049407   36.699389   38.131241    45  1237
  1244  H     34.002825   36.796233   39.533520    45  1237
  1245  H     36.680585   35.733075   41.774172    45  1239
  1246  H     34.973058   36.162362   41.752567    45  1239
  1247  H     36.246279   33.746476   40.503395    32  1240
  1248  H     34.550642   33.937174   41.078332    32  1240
  1249  C     28.339002   36.937257   23.146039    31  1250  1253  1254  1255
  1250  C     28.450727   36.784645   21.632405    44  1249  1251  1256  1257
  1251  O     29.714701   36.100140   21.517888    58  1250  1252
  1252  C     30.590160   36.932247   22.278692    44  1251  1253  1258  1259
  1253  C     29.787742   37.353067   23.535277    31  1249  1252  1260  1261
  1254  H     27.559840   37.615452   23.530158    32  1249
  1255  H     28.161393   35.941618   23.538381    32  1249
  1256  H     27.661416   36.270372   21.123852    45  1250
  1257  H     28.510191   37.765273   21.119059    45  1250
  1258  H     31.501552   36.309434   22.513254    45  1252
  1259  H     30.889200   37.804761   21.719025    45  1252
  1260  H     30.222966   36.854011   24.399758    32  1253
  1261  H     29.894365   38.416922   23.728503    32  1253
  1262  C     16.133862   44.123358   43.771729    31  1263  1266  1267  1268
  1263  C     15.606269   43.098111   42.737175    44  1262  1264  1269  1270
  1264  O     14.808472   43.895012   41.875007    58  1263  1265
  1265  C     13.985770   44.608650   42.766091    44  1264  1266  1271  1272
  1266  C     14.967437   45.157891   43.824692    31  1262  1265  1273  1274
  1267  H     16.235654   43.615895   44.713543    32  1262
  1268  H     17.093555   44.547761   43.444394    32  1262
  1269  H     16.423337   42.494628   42.219779    45  1263
  1270  H     15.025339   42.330150   43.237603    45  1263
  1271  H     13.462699   45.376672   42.277463    45  1265
  1272  H     13.256427   43.926153   43.253380    45  1265
  1273  H     15.315004   46.144612   43.501656    32  1266
  1274  H     14.569600   45.107772   44.825683    32  1266
  1275  C      1.680539   33.349325   19.643106    31  1276  1279  1280  1281
  1276  C      1.122842   32.143490   20.516563    44  1275  1277  1282  1283
  1277  O     -0.136814   31.934774   19.930655    58  1276  1278
  1278  C     -0.728160   33.224087   19.979239    44  1277  1279  1284  1285
  1279  C      0.352054   34.081997   19.342753    31  1275  1278  1286  1287
  1280  H      2.386893   33.936736   20.189553    32  1275
  1281  H      2.192151   33.060795   18.681282    32  1275
  1282  H      1.698402   31.248525   20.340496    45  1276
  1283  H      1.093222   32.391574   21.606298    45  1276
  1284  H     -1.705084   33.174216   19.524759    45  1278
  1285  H     -0.892125   33.474659   21.059541    45  1278
  1286  H      0.260988   34.172739   18.281091    32  1279
  1287  H      0.291809   35.099681   19.683654    32  1279
  1288  C      9.420117   35.058472   42.731209    31  1289  1292  1293  1294
  1289  C     10.826929   35.636217   42.676557    44  1288  1290  1295  1296
  1290  O     11.551341   34.583980   42.069123    58  1289  1291
  1291  C     11.131768   33.415316   42.768736    44  1290  1292  1297  1298
  1292  C      9.648614   33.589995   43.130799    31  1288  1291  1299  1300
  1293  H      8.789651   35.643974   43.450472    32  1288
  1294  H      8.898240   35.083209   41.776846    32  1288
  1295  H     10.956663   36.517603   42.082128    45  1289
  1296  H     11.322000   35.855279   43.676860    45  1289
  1297  H     11.448060   32.559938   42.206029    45  1291
  1298  H     11.803312   33.352783   43.633348    45  1291
  1299  H      8.911480   32.965677   42.602370    32  1292
  1300  H      9.397839   33.424871   44.173005    32  1292
  1301  C     39.940588   42.096025   34.597354    31  1302  1305  1306  1307
  1302  C     39.143392   42.472660   33.317564    44  1301  1303  1308  1309
  1303  O     37.915718   42.975255   33.762775    58  1302  1304
  1304  C     37.670273   42.096252   34.890912    44  1303  1305  1310  1311
  1305  C     38.895562   42.382180   35.709263    31  1301  1304  1312  1313
  1306  H     40.347942   41.038794   34.555064    32  1301
  1307  H     40.820445   42.689778   34.665721    32  1301
  1308  H     39.582791   43.263279   32.693749    45  1302
  1309  H     38.974828   41.580438   32.660545    45  1302
  1310  H     36.752934   42.471733   35.352750    45  1304
  1311  H     37.534319   41.064104   34.625325    45  1304
  1312  H     38.731699   43.389026   36.105032    32  1305
  1313  H     39.053423   41.756907   36.599491    32  1305
  1314  C     41.546079   23.779959   34.805011    31  1315  1318  1319  1320
  1315  C     41.896133   23.476656   36.314011    44  1314  1316  1321  1322
  1316  O     40.714051   23.108961   36.936545    58  1315  1317
  1317  C     40.066574   22.269868   35.989854    44  1316  1318  1323  1324
  1318  C     40.195935   23.063368   34.708512    31  1314  1317  1325  1326
  1319  H     41.479801   24.862278   34.618883    32  1314
  1320  H     42.304752   23.419697   34.101258    32  1314
  1321  H     42.589512   22.627557   36.353077    45  1315
  1322  H     42.266085   24.365906   36.856311    45  1315
  1323  H     40.496398   21.237403   36.015784    45  1317
  1324  H     39.087731   22.128761   36.338713    45  1317
  1325  H     40.098082   22.532146   33.755956    32  1318
  1326  H     39.345363   23.760570   34.699269    32  1318
  1327  C      5.684384   19.272522   17.933957    31  1328  1331  1332  1333
  1328  C      5.843708   20.599058   18.783948    44  1327  1329  1334  1335
  1329  O      6.723170   21.339527   18.004990    58  1328  1330
  1330  C      7.796999   20.432197   17.838723    44  1329  1331  1336  1337
  1331  C      7.077129   19.179727   17.257390    31  1327  1330  1338  1339
  1332  H      5.402073   18.412803   18.477641    32  1327
  1333  H      4.899136   19.451931   17.110401    32  1327
  1334  H      4.897938   21.122754   18.942003    45  1328
  1335  H      6.280576   20.362329   19.764455    45  1328
  1336  H      8.521419   20.845312   17.108321    45  1330
  1337  H      8.319259   20.245121   18.770980    45  1330
  1338  H      6.949519   19.383449   16.179307    32  1331
  1339  H      7.690810   18.258474   17.422338    32  1331
  1340  C     22.852879   12.039803   36.431316    31  1341  1344  1345  1346
  1341  C     23.294273   10.604039   36.280001    44  1340  1342  1347  1348
  1342  O     24.001125   10.664987   35.020715    58  1341  1343
  1343  C     23.005560   11.250009   34.163151    44  1342  1344  1349  1350
  1344  C     22.537882   12.416157   34.988224    31  1340  1343  1351  1352
  1345  H     22.073218   12.162085   37.155639    32  1340
  1346  H     23.711936   12.643771   36.804162    32  1340
  1347  H     24.020046   10.244807   37.055207    45  1341
  1348  H     22.496597    9.858322   36.258343    45  1341
  1349  H     23.554783   11.411033   33.224791    45  1343
  1350  H     22.220169   10.473432   34.011925    45  1343
  1351  H     22.951098   13.392445   34.745743    32  1344
  1352  H     21.471358   12.635441   34.899899    32  1344
  1353  C     33.771226   23.480800    7.537944    31  1354  1357  1358  1359
  1354  C     32.354381   23.117634    8.025094    44  1353  1355  1360  1361
  1355  O     32.140091   24.062882    9.068000    58  1354  1356
  1356  C     33.267179   23.794018    9.899339    44  1355  1357  1362  1363
  1357  C     34.418778   23.961382    8.882366    31  1353  1356  1364  1365
  1358  H     34.333106   22.626019    7.104589    32  1353
  1359  H     33.781947   24.278898    6.814795    32  1353
  1360  H     31.620851   23.247658    7.233209    45  1354
  1361  H     32.248981   22.087621    8.442312    45  1354
  1362  H     33.297418   24.578204   10.655074    45  1356
  1363  H     33.244050   22.841964   10.431649    45  1356
  1364  H     34.637437   25.042816    8.915796    32  1357
  1365  H     35.266985   23.343022    9.167188    32  1357
  1366  C     34.689207   14.688524    8.767552    31  1367  1370  1371  1372
  1367  C     33.918094   15.299960    7.646266    44  1366  1368  1373  1374
  1368  O     34.930910   15.956118    6.928461    58  1367  1369
  1369  C     35.747741   16.599730    7.887469    44  1368  1370  1375  1376
  1370  C     35.606503   15.826364    9.207399    31  1366  1369  1377  1378
  1371  H     34.114472   14.202893    9.593091    32  1366
  1372  H     35.320274   13.927641    8.343490    32  1366
  1373  H     33.481188   14.668132    6.915093    45  1367
  1374  H     33.113410   15.978420    7.987205    45  1367
  1375  H     36.752419   16.522662    7.500655    45  1369
  1376  H     35.414969   17.661460    7.929295    45  1369
  1377  H     36.534313   15.456177    9.563835    32  1370
  1378  H     35.126404   16.367470   10.049095    32  1370
  1379  C     25.311373   41.917342   24.942639    31  1380  1383  1384  1385
  1380  C     25.069819   40.569283   24.162608    44  1379  1381  1386  1387
  1381  O     24.773519   39.599904   25.199750    58  1380  1382
  1382  C     25.368246   40.054111   26.408052    44  1381  1383  1388  1389
  1383  C     24.946220   41.514137   26.396993    31  1379  1382  1390  1391
  1384  H     26.344619   42.192764   24.740234    32  1379
  1385  H     24.715108   42.707041   24.521296    32  1379
  1386  H     24.233788   40.705976   23.401122    45  1380
  1387  H     25.975401   40.320035   23.608998    45  1380
  1388  H     24.935485   39.572152   27.267149    45  1382
  1389  H     26.459848   39.908834   26.425109    45  1382
  1390  H     23.912715   41.616531   26.673633    32  1383
  1391  H     25.565101   42.066092   27.150539    32  1383
  1392  C     34.295004    7.602235   -0.234526    31  1393  1396  1397  1398
  1393  C     34.805143    6.193472    0.118788    44  1392  1394  1399  1400
  1394  O     34.234779    5.909621    1.420344    58  1393  1395
  1395  C     34.301118    7.113863    2.161246    44  1394  1396  1401  1402
  1396  C     33.713267    8.105256    1.108667    31  1392  1395  1403  1404
  1397  H     35.104683    8.267881   -0.582753    32  1392
  1398  H     33.579809    7.559255   -1.026608    32  1392
  1399  H     34.533729    5.385172   -0.640979    45  1393
  1400  H     35.888227    6.235720    0.172385    45  1393
  1401  H     33.696099    7.031945    3.061773    45  1395
  1402  H     35.328431    7.350739    2.441788    45  1395
  1403  H     32.606197    7.996474    1.020823    32  1396
  1404  H     33.959938    9.130429    1.407972    32  1396
  1405  C     40.862026   20.516222   31.378251    31  1406  1409  1410  1411
  1406  C     42.128688   21.040020   32.118271    44  1405  1407  1412  1413
  1407  O     42.723732   21.852481   31.148913    58  1406  1408
  1408  C     41.672078   22.606100   30.498670    44  1407  1409  1414  1415
  1409  C     40.425624   21.761074   30.638242    31  1405  1408  1416  1417
  1410  H     41.172264   19.746741   30.667963    32  1405
  1411  H     40.151078   20.010180   31.959751    32  1405
  1412  H     41.832546   21.713692   32.923037    45  1406
  1413  H     42.881170   20.265533   32.409993    45  1406
  1414  H     41.609271   23.593519   30.952416    45  1408
  1415  H     42.002070   22.777015   29.451008    45  1408
  1416  H     39.675638   22.273047   31.240107    32  1409
  1417  H     39.985696   21.538943   29.681354    32  1409
  1418  C     41.146828   23.928927    4.722983    31  1419  1422  1423  1424
  1419  C     40.933927   22.420749    4.857360    44  1418  1420  1425  1426
  1420  O     40.988983   22.177647    6.287148    58  1419  1421
  1421  C     42.190495   22.874317    6.661769    44  1420  1422  1427  1428
  1422  C     42.012791   24.224055    5.997731    31  1418  1421  1429  1430
  1423  H     41.667128   24.194901    3.772386    32  1418
  1424  H     40.193488   24.500304    4.782460    32  1418
  1425  H     39.985386   22.030494    4.463444    45  1419
  1426  H     41.773408   21.843090    4.389063    45  1419
  1427  H     42.249444   22.821113    7.754902    45  1421
  1428  H     43.033982   22.329611    6.249004    45  1421
  1429  H     41.506961   24.960961    6.655320    32  1422
  1430  H     42.947725   24.731912    5.840415    32  1422
  1431  C     24.496274   35.894644   24.751747    31  1432  1435  1436  1437
  1432  C     24.841960   34.616669   25.441301    44  1431  1433  1438  1439
  1433  O     26.016167   34.142450   24.740925    58  1432  1434
  1434  C     25.525731   34.215448   23.380243    44  1433  1435  1440  1441
  1435  C     24.889305   35.585968   23.242210    31  1431  1434  1442  1443
  1436  H     23.355527   36.030221   24.848292    32  1431
  1437  H     25.083788   36.784331   25.147153    32  1431
  1438  H     25.096084   34.749494   26.536140    45  1432
  1439  H     24.018813   33.905200   25.407236    45  1432
  1440  H     26.357872   34.117143   22.670133    45  1434
  1441  H     24.842449   33.355264   23.213613    45  1434
  1442  H     25.622475   36.304112   22.871698    32  1435
  1443  H     24.073170   35.557236   22.514396    32  1435
  1444  C     25.875009   14.776388   24.800170    31  1445  1448  1449  1450
  1445  C     24.393428   14.461982   25.119840    44  1444  1446  1451  1452
  1446  O     24.059773   15.381305   26.177307    58  1445  1447
  1447  C     24.626451   16.657804   25.808257    44  1446  1448  1453  1454
  1448  C     25.989187   16.202771   25.413610    31  1444  1447  1455  1456
  1449  H     26.603168   14.013639   25.249092    32  1444
  1450  H     25.917830   14.690028   23.705439    32  1444
  1451  H     23.791606   14.733246   24.237670    45  1445
  1452  H     24.183625   13.460110   25.470491    45  1445
  1453  H     23.991020   17.114433   24.981382    45  1447
  1454  H     24.581584   17.296286   26.693084    45  1447
  1455  H     26.434685   16.800554   24.638735    32  1448
  1456  H     26.615733   16.139642   26.339194    32  1448
  1457  C     13.961993    4.698743   22.101917    31  1458  1461  1462  1463
  1458  C     15.471942    4.919541   21.870003    44  1457  1459  1464  1465
  1459  O     15.647254    6.326849   21.983155    58  1458  1460
  1460  C     14.598263    6.888050   21.166733    44  1459  1461  1466  1467
  1461  C     13.432829    5.883548   21.281113    31  1457  1460  1468  1469
  1462  H     13.711060    3.650834   21.881159    32  1457
  1463  H     13.678652    4.795668   23.154994    32  1457
  1464  H     16.022234    4.414996   22.634031    45  1458
  1465  H     15.824326    4.518630   20.897941    45  1458
  1466  H     14.288547    7.907708   21.499858    45  1460
  1467  H     14.959067    7.083955   20.139939    45  1460
  1468  H     12.661713    6.299204   21.879378    32  1461
  1469  H     13.054511    5.571025   20.275694    32  1461
  1470  C     10.583442   43.086470   26.732245    31  1471  1474  1475  1476
  1471  C      9.486337   42.458242   25.780994    44  1470  1472  1477  1478
  1472  O      9.497927   41.078158   26.167661    58  1471  1473
  1473  C     10.892024   40.727441   26.297227    44  1472  1474  1479  1480
  1474  C     11.519961   41.861939   27.062734    31  1470  1473  1481  1482
  1475  H     11.104226   43.917853   26.257134    32  1470
  1476  H      9.988982   43.450375   27.578349    32  1470
  1477  H      8.506920   42.881921   25.836533    45  1471
  1478  H      9.845398   42.582943   24.707055    45  1471
  1479  H     10.934037   39.711218   26.745527    45  1473
  1480  H     11.319090   40.617641   25.295400    45  1473
  1481  H     11.543442   41.695935   28.140469    32  1474
  1482  H     12.552291   41.999999   26.790467    32  1474
  1483  C     40.938767   18.259414   27.761334    31  1484  1487  1488  1489
  1484  C     40.422754   19.583408   27.134490    44  1483  1485  1490  1491
  1485  O     41.566770   20.077869   26.522842    58  1484  1486
  1486  C     42.573117   19.860889   27.498269    44  1485  1487  1492  1493
  1487  C     42.492243   18.315728   27.776225    31  1483  1486  1494  1495
  1488  H     40.533829   18.188764   28.782593    32  1483
  1489  H     40.640185   17.372668   27.160316    32  1483
  1490  H     39.683789   19.416512   26.318625    45  1484
  1491  H     39.955580   20.347959   27.805825    45  1484
  1492  H     43.523317   20.206784   27.090813    45  1486
  1493  H     42.364303   20.403406   28.451746    45  1486
  1494  H     42.890461   17.755232   26.989603    32  1487
  1495  H     42.984358   18.030831   28.772352    32  1487
  1496  C     33.681886   40.153673   21.855891    31  1497  1500  1501  1502
  1497  C     34.451047   41.275208   21.155474    44  1496  1498  1503  1504
  1498  O     33.547054   42.414626   21.194219    58  1497  1499
  1499  C     32.253507   41.807081   20.850439    44  1498  1500  1505  1506
  1500  C     32.184168   40.508594   21.612858    31  1496  1499  1507  1508
  1501  H     34.108871   39.224329   21.466987    32  1496
  1502  H     33.789902   40.101815   22.952218    32  1496
  1503  H     35.350143   41.540876   21.733895    45  1497
  1504  H     34.755543   41.117085   20.114520    45  1497
  1505  H     31.449694   42.547125   21.109438    45  1499
  1506  H     32.179298   41.781746   19.771406    45  1499
  1507  H     31.694651   40.627543   22.556932    32  1500
  1508  H     31.607258   39.698141   21.042789    32  1500
  1509  C     32.802140   12.522838   25.145019    31  1510  1513  1514  1515
  1510  C     32.709244   12.307834   26.661298    44  1509  1511  1516  1517
  1511  O     34.050670   12.387640   27.151334    58  1510  1512
  1512  C     34.824791   11.736338   26.153769    44  1511  1513  1518  1519
  1513  C     34.345485   12.349543   24.843224    31  1509  1512  1520  1521
  1514  H     32.304243   11.737766   24.557937    32  1509
  1515  H     32.417025   13.496977   24.895040    32  1509
  1516  H     32.087322   13.043729   27.176106    45  1510
  1517  H     32.240930   11.366650   27.005852    45  1510
  1518  H     35.860963   11.924218   26.377580    45  1512
  1519  H     34.640168   10.641637   26.212054    45  1512
  1520  H     34.838523   13.342062   24.740551    32  1513
  1521  H     34.544675   11.726678   23.952316    32  1513
  1522  C     35.857701   25.732325   29.858930    31  1523  1526  1527  1528
  1523  C     35.839526   26.940980   28.945408    44  1522  1524  1529  1530
  1524  O     37.239647   27.164908   28.772707    58  1523  1525
  1525  C     37.743807   27.184316   30.104344    44  1524  1526  1531  1532
  1526  C     36.953045   26.118540   30.905758    31  1522  1525  1533  1534
  1527  H     34.899933   25.569969   30.328966    32  1522
  1528  H     36.193173   24.871469   29.256543    32  1522
  1529  H     35.327455   26.819437   27.992173    45  1523
  1530  H     35.375695   27.890193   29.358379    45  1523
  1531  H     38.817611   26.962041   30.167665    45  1525
  1532  H     37.610986   28.215761   30.482543    45  1525
  1533  H     37.568801   25.277529   31.180393    32  1526
  1534  H     36.507356   26.533160   31.800462    32  1526
  1535  C     22.392942   18.640828   10.634762    31  1536  1539  1540  1541
  1536  C     21.589427   19.223181    9.456994    44  1535  1537  1542  1543
  1537  O     22.272375   18.736507    8.290754    58  1536  1538
  1538  C     23.642790   18.791763    8.673006    44  1537  1539  1544  1545
  1539  C     23.670053   18.041430    9.983669    31  1535  1538  1546  1547
  1540  H     22.681604   19.486023   11.254981    32  1535
  1541  H     21.766474   17.881134   11.137816    32  1535
  1542  H     20.556763   18.833386    9.369544    45  1536
  1543  H     21.594239   20.308577    9.480408    45  1536
  1544  H     24.247692   18.314265    7.890303    45  1538
  1545  H     23.974235   19.864849    8.770959    45  1538
  1546  H     23.530179   16.971961    9.793564    32  1539
  1547  H     24.585766   18.180389   10.606074    32  1539
  1548  C     12.989190   20.002872   21.889143    31  1549  1552  1553  1554
  1549  C     11.597040   20.647577   21.926305    44  1548  1550  1555  1556
  1550  O     10.993544   20.034380   20.775610    58  1549  1551
  1551  C     11.962544   20.217835   19.724682    44  1550  1552  1557  1558
  1552  C     13.320562   19.851756   20.372093    31  1548  1551  1559  1560
  1553  H     13.782708   20.559474   22.417565    32  1548
  1554  H     12.904419   18.991002   22.251187    32  1548
  1555  H     11.007587   20.547809   22.830943    45  1549
  1556  H     11.644643   21.700277   21.720347    45  1549
  1557  H     11.685144   19.631930   18.823365    45  1551
  1558  H     12.052899   21.267811   19.471588    45  1551
  1559  H     13.506661   18.835465   20.089446    32  1552
  1560  H     14.154008   20.504288   20.023333    32  1552
  1561  C     39.269432   22.434487   40.608549    31  1562  1565  1566  1567
  1562  C     39.147737   21.108214   39.808214    44  1561  1563  1568  1569
  1563  O     37.796233   20.705334   39.938461    58  1562  1564
  1564  C     37.491630   20.982890   41.333824    44  1563  1565  1570  1571
  1565  C     37.962145   22.431454   41.478895    31  1561  1564  1572  1573
  1566  H     40.194905   22.495194   41.182381    32  1561
  1567  H     39.202425   23.211957   39.831175    32  1561
  1568  H     39.422188   21.239777   38.718471    45  1562
  1569  H     39.844103   20.409258   40.237717    45  1562
  1570  H     36.427763   20.769009   41.503356    45  1564
  1571  H     38.075880   20.326473   42.024020    45  1564
  1572  H     37.222062   23.091226   41.033902    32  1565
  1573  H     38.067214   22.740204   42.498480    32  1565
  1574  C     31.652108   38.217772   35.800955    31  1575  1578  1579  1580
  1575  C     31.840751   38.501118   34.293774    44  1574  1576  1581  1582
  1576  O     33.133328   38.006528   34.024077    58  1575  1577
  1577  C     33.944436   38.513811   35.060581    44  1576  1578  1583  1584
  1578  C     33.047782   38.706465   36.304110    31  1574  1577  1585  1586
  1579  H     30.913288   38.870504   36.280613    32  1574
  1580  H     31.394078   37.143080   35.860621    32  1574
  1581  H     31.070946   37.918602   33.686874    45  1575
  1582  H     31.799770   39.567105   34.034127    45  1575
  1583  H     34.804125   37.777455   35.184260    45  1577
  1584  H     34.388378   39.438917   34.758398    45  1577
  1585  H     33.448030   38.175903   37.194206    32  1578
  1586  H     32.991708   39.782434   36.520062    32  1578
  1587  C     24.853033   28.697601   30.032833    31  1588  1591  1592  1593
  1588  C     25.072606   28.450531   31.522601    44  1587  1589  1594  1595
  1589  O     26.370029   28.995329   31.750598    58  1588  1590
  1590  C     27.146590   28.346400   30.768824    44  1589  1591  1596  1597
  1591  C     26.289077   28.369642   29.535800    31  1587  1590  1598  1599
  1592  H     24.030238   28.021957   29.741211    32  1587
  1593  H     24.511584   29.725477   29.883901    32  1587
  1594  H     24.286414   28.970473   32.169287    45  1588
  1595  H     25.066431   27.386994   31.716682    45  1588
  1596  H     28.094136   28.886581   30.679005    45  1590
  1597  H     27.404118   27.319456   31.030718    45  1590
  1598  H     26.698660   29.088097   28.839852    32  1591
  1599  H     26.193904   27.386673   29.071211    32  1591
  1600  C     16.696617    6.824372   29.703199    31  1601  1604  1605  1606
  1601  C     15.357108    6.985208   30.563676    44  1600  1602  1607  1608
  1602  O     15.833345    7.313557   31.864719    58  1601  1603
  1603  C     17.005279    6.516141   32.041064    44  1602  1604  1609  1610
  1604  C     17.791742    6.953175   30.776754    31  1600  1603  1611  1612
  1605  H     16.650847    5.847610   29.217774    32  1600
  1606  H     16.694949    7.544150   28.908158    32  1600
  1607  H     14.771863    7.813688   30.137875    45  1601
  1608  H     14.901437    5.937969   30.548557    45  1601
  1609  H     17.567113    6.812621   32.991817    45  1603
  1610  H     16.665106    5.427749   32.123575    45  1603
  1611  H     18.130525    7.961187   30.912490    32  1604
  1612  H     18.714842    6.387323   30.624384    32  1604
  1613  C     38.463444   41.800621    8.441204    31  1614  1617  1618  1619
  1614  C     38.491804   43.050384    9.364763    44  1613  1615  1620  1621
  1615  O     39.926006   43.135864    9.620706    58  1614  1616
  1616  C     40.309683   41.789086   10.002240    44  1615  1617  1622  1623
  1617  C     39.669286   40.931681    8.907709    31  1613  1616  1624  1625
  1618  H     37.437976   41.431272    8.628444    32  1613
  1619  H     38.450197   42.041284    7.385882    32  1613
  1620  H     38.133451   43.993790    8.936808    45  1614
  1621  H     37.949618   42.943859   10.297399    45  1614
  1622  H     41.366881   41.621086   10.095254    45  1616
  1623  H     39.830623   41.547031   10.969541    45  1616
  1624  H     40.336326   40.603055    8.084963    32  1617
  1625  H     39.351696   39.983750    9.351573    32  1617
  1626  C     29.320874   32.806532   39.340047    31  1627  1630  1631  1632
  1627  C     30.545983   33.571701   38.845506    44  1626  1628  1633  1634
  1628  O     31.610875   32.963666   39.620756    58  1627  1629
  1629  C     31.129682   32.799520   40.972803    44  1628  1630  1635  1636
  1630  C     29.606941   32.915127   40.856598    31  1626  1629  1637  1638
  1631  H     28.398432   33.338419   39.009109    32  1626
  1632  H     29.256693   31.810729   38.934868    32  1626
  1633  H     30.793323   33.477913   37.798109    45  1627
  1634  H     30.605832   34.645493   39.071791    45  1627
  1635  H     31.507763   31.785007   41.308945    45  1629
  1636  H     31.506182   33.690233   41.488715    45  1629
  1637  H     29.054577   32.120468   41.379495    32  1630
  1638  H     29.173723   33.873930   41.193333    32  1630
  1639  C     11.602436   29.814319   12.195507    31  1640  1643  1644  1645
  1640  C     10.939493   28.499408   11.778726    44  1639  1641  1646  1647
  1641  O     10.411102   27.970360   12.953110    58  1640  1642
  1642  C      9.568397   29.019445   13.432639    44  1641  1643  1648  1649
  1643  C     10.539810   30.230382   13.256029    31  1639  1642  1650  1651
  1644  H     12.655633   29.775621   12.551712    32  1639
  1645  H     11.604563   30.493270   11.357587    32  1639
  1646  H     10.128073   28.440120   11.050339    45  1640
  1647  H     11.739429   27.842643   11.453468    45  1640
  1648  H      8.661716   29.134895   12.846242    45  1642
  1649  H      9.196256   28.776016   14.472644    45  1642
  1650  H      9.887296   31.022156   12.854079    32  1643
  1651  H     11.000171   30.647598   14.168919    32  1643
  1652  C     20.557180   13.857392    6.711868    31  1653  1656  1657  1658
  1653  C     21.282173   14.591565    7.818251    44  1652  1654  1659  1660
  1654  O     20.658357   14.137753    9.031849    58  1653  1655
  1655  C     19.260613   14.396085    8.774042    44  1654  1656  1661  1662
  1656  C     19.078685   13.888773    7.321763    31  1652  1655  1663  1664
  1657  H     20.678263   14.375349    5.758694    32  1652
  1658  H     20.916117   12.840637    6.565096    32  1652
  1659  H     22.387274   14.399994    7.924534    45  1653
  1660  H     21.157811   15.641483    7.693178    45  1653
  1661  H     18.721397   13.909756    9.595443    45  1655
  1662  H     19.112362   15.501375    8.839273    45  1655
  1663  H     18.676416   12.864376    7.377842    32  1656
  1664  H     18.436071   14.552484    6.754251    32  1656
  1665  C     15.880737   24.169337    8.593019    31  1666  1669  1670  1671
  1666  C     14.502783   23.510970    8.838739    44  1665  1667  1672  1673
  1667  O     14.411608   23.442895   10.228789    58  1666  1668
  1668  C     15.693833   22.965697   10.690949    44  1667  1669  1674  1675
  1669  C     16.689547   23.417076    9.589967    31  1665  1668  1676  1677
  1670  H     16.236350   24.121974    7.568329    32  1665
  1671  H     15.817976   25.231199    8.788544    32  1665
  1672  H     13.698000   24.127032    8.453631    45  1666
  1673  H     14.364740   22.484105    8.463175    45  1666
  1674  H     15.952808   23.538126   11.582299    45  1668
  1675  H     15.724604   21.875994   10.829309    45  1668
  1676  H     17.568103   23.923803   10.013506    32  1669
  1677  H     17.148147   22.513426    9.183227    32  1669
  1678  C     18.958641    5.192909    6.520364    31  1679  1682  1683  1684
  1679  C     17.718336    5.522390    5.655601    44  1678  1680  1685  1686
  1680  O     17.338131    4.254472    5.149224    58  1679  1681
  1681  C     18.565151    3.649631    4.680034    44  1680  1682  1687  1688
  1682  C     19.519220    3.823044    5.819951    31  1678  1681  1689  1690
  1683  H     19.597474    6.090051    6.487118    32  1678
  1684  H     18.605911    4.942681    7.509162    32  1678
  1685  H     16.895228    6.024224    6.168388    45  1679
  1686  H     17.992307    6.160122    4.794014    45  1679
  1687  H     18.387962    2.586105    4.358760    45  1681
  1688  H     18.934204    4.195437    3.823821    45  1681
  1689  H     19.519216    2.964371    6.565964    32  1682
  1690  H     20.497530    3.959432    5.413969    32  1682
  1691  C     36.240311   29.147009   18.251453    31  1692  1695  1696  1697
  1692  C     36.087604   27.651366   18.599055    44  1691  1693  1698  1699
  1693  O     35.117745   27.521605   19.645258    58  1692  1694
  1694  C     34.503828   28.787534   19.861180    44  1693  1695  1700  1701
  1695  C     34.790835   29.583882   18.577879    31  1691  1694  1702  1703
  1696  H     36.917552   29.685349   18.949607    32  1691
  1697  H     36.605759   29.359234   17.285483    32  1691
  1698  H     35.741675   26.978295   17.807207    45  1692
  1699  H     36.995034   27.221105   18.975353    45  1692
  1700  H     33.418782   28.628421   19.989220    45  1694
  1701  H     34.881548   29.213589   20.800301    45  1694
  1702  H     34.063946   29.382275   17.850913    32  1695
  1703  H     34.751941   30.719053   18.738426    32  1695
  1704  C     12.009268   42.154111   33.797516    31  1705  1708  1709  1710
  1705  C     13.414241   41.860547   33.301649    44  1704  1706  1711  1712
  1706  O     13.545650   40.451518   33.673112    58  1705  1707
  1707  C     13.191246   40.496173   35.079447    44  1706  1708  1713  1714
  1708  C     11.965218   41.393071   35.163230    31  1704  1707  1715  1716
  1709  H     11.743392   43.227923   33.822877    32  1704
  1710  H     11.269645   41.644562   33.194581    32  1704
  1711  H     13.579202   41.941730   32.250365    45  1705
  1712  H     14.234763   42.443042   33.757655    45  1705
  1713  H     13.005837   39.420906   35.376486    45  1707
  1714  H     14.113883   40.803421   35.578704    45  1707
  1715  H     11.036636   40.806848   35.268739    32  1708
  1716  H     12.019710   42.082480   36.067110    32  1708
  1717  C     15.492831   43.811954   25.021030    31  1718  1721  1722  1723
  1718  C     14.204080   44.341724   25.738841    44  1717  1719  1724  1725
  1719  O     13.405824   44.890985   24.699167    58  1718  1720
  1720  C     13.520740   43.987723   23.647979    44  1719  1721  1726  1727
  1721  C     15.038345   43.888483   23.556790    31  1717  1720  1728  1729
  1722  H     16.402663   44.357484   25.236756    32  1717
  1723  H     15.667466   42.756018   25.387052    32  1717
  1724  H     13.696184   43.505679   26.292413    45  1718
  1725  H     14.408704   45.193661   26.382756    45  1718
  1726  H     12.949145   43.022352   23.790254    45  1720
  1727  H     13.072273   44.424813   22.757738    45  1720
  1728  H     15.298287   43.066845   22.854182    32  1721
  1729  H     15.361428   44.739548   23.001722    32  1721
  1730  C      0.525630   14.604732   11.362694    31  1731  1734  1735  1736
  1731  C     -0.443958   15.822635   11.323293    44  1730  1732  1737  1738
  1732  O      0.226727   16.774197   12.123416    58  1731  1733
  1733  C      0.674866   16.084549   13.308001    44  1732  1734  1739  1740
  1734  C      0.979966   14.629726   12.855091    31  1730  1733  1741  1742
  1735  H      0.080261   13.650612   11.047507    32  1730
  1736  H      1.392547   14.721510   10.667570    32  1730
  1737  H     -0.606124   16.298006   10.364161    45  1731
  1738  H     -1.460899   15.534615   11.722635    45  1731
  1739  H      1.524718   16.611833   13.807580    45  1733
  1740  H     -0.152943   16.208859   13.994408    45  1733
  1741  H      2.054057   14.445628   12.932527    32  1734
  1742  H      0.385522   13.855047   13.423132    32  1734
  1743  C     36.283645   24.432798   25.533052    31  1744  1747  1748  1749
  1744  C     34.917853   24.226901   26.243802    44  1743  1745  1750  1751
  1745  O     33.981654   24.005757   25.199118    58  1744  1746
  1746  C     34.302636   25.039527   24.256268    44  1745  1747  1752  1753
  1747  C     35.792495   24.883295   24.098583    31  1743  1746  1754  1755
  1748  H     36.855515   25.133549   26.024678    32  1743
  1749  H     36.812554   23.438646   25.389323    32  1743
  1750  H     34.924403   23.402506   26.941668    45  1744
  1751  H     34.602289   25.137691   26.806924    45  1744
  1752  H     33.792069   24.805906   23.296567    45  1746
  1753  H     33.957577   26.025517   24.559539    45  1746
  1754  H     36.050697   24.096765   23.394719    32  1747
  1755  H     36.231690   25.794151   23.724186    32  1747
  1756  C      3.429745    8.625228   41.174798    31  1757  1760  1761  1762
  1757  C      3.796643    8.341174   39.708830    44  1756  1758  1763  1764
  1758  O      4.402948    7.025644   39.787016    58  1757  1759
  1759  C      5.330852    7.136411   40.845626    44  1758  1760  1765  1766
  1760  C      4.724855    8.142852   41.881522    31  1756  1759  1767  1768
  1761  H      3.094712    9.646581   41.386210    32  1756
  1762  H      2.619683    7.946188   41.505050    32  1756
  1763  H      2.960733    8.340821   39.002400    45  1757
  1764  H      4.547452    9.006306   39.244346    45  1757
  1765  H      5.449102    6.112194   41.225750    45  1759
  1766  H      6.293167    7.548107   40.496149    45  1759
  1767  H      4.515176    7.597569   42.792796    32  1760
  1768  H      5.418440    8.962148   42.105157    32  1760
  1769  C     15.201896   26.538052   36.379259    31  1770  1773  1774  1775
  1770  C     16.047858   25.838466   37.448311    44  1769  1771  1776  1777
  1771  O     15.454125   26.390281   38.623438    58  1770  1772
  1772  C     15.533435   27.801912   38.376107    44  1771  1773  1778  1779
  1773  C     15.076104   27.996128   36.900098    31  1769  1772  1780  1781
  1774  H     15.681796   26.737092   35.424321    32  1769
  1775  H     14.180631   26.091842   36.187641    32  1769
  1776  H     15.915538   24.753419   37.376080    45  1770
  1777  H     17.134778   26.036148   37.482791    45  1770
  1778  H     14.849842   28.371609   39.052042    45  1772
  1779  H     16.540866   28.185261   38.448837    45  1772
  1780  H     14.094292   28.418578   36.832212    32  1773
  1781  H     15.850307   28.683515   36.425426    32  1773
  1782  C     38.274267   10.802349   22.508495    31  1783  1786  1787  1788
  1783  C     38.710467   11.896228   21.483049    44  1782  1784  1789  1790
  1784  O     38.700201   13.087975   22.246202    58  1783  1785
  1785  C     37.561428   13.004867   23.145658    44  1784  1786  1791  1792
  1786  C     37.706873   11.609753   23.733399    31  1782  1785  1793  1794
  1787  H     37.533872   10.147219   22.021258    32  1782
  1788  H     39.140902   10.194384   22.792096    32  1782
  1789  H     39.698548   11.675226   20.997044    45  1783
  1790  H     37.978761   12.007115   20.690908    45  1783
  1791  H     37.539539   13.871900   23.824140    45  1785
  1792  H     36.584385   13.048476   22.580715    45  1785
  1793  H     38.441116   11.589054   24.521157    32  1786
  1794  H     36.742102   11.215851   24.114159    32  1786
  1795  C      6.124337   40.190267   20.723507    31  1796  1799  1800  1801
  1796  C      7.599302   40.587759   20.405910    44  1795  1797  1802  1803
  1797  O      8.371647   39.374648   20.457718    58  1796  1798
  1798  C      7.834822   38.679159   21.586167    44  1797  1799  1804  1805
  1799  C      6.368269   38.769493   21.298299    31  1795  1798  1806  1807
  1800  H      5.692255   40.963125   21.375338    32  1795
  1801  H      5.497013   40.057879   19.843270    32  1795
  1802  H      7.659500   40.982139   19.403527    45  1796
  1803  H      7.993648   41.293629   21.156807    45  1796
  1804  H      8.226531   37.684500   21.637700    45  1798
  1805  H      8.248032   39.184879   22.493162    45  1798
  1806  H      6.104920   38.024864   20.552939    32  1799
  1807  H      5.673976   38.586599   22.144371    32  1799
  1808  C     25.028154   14.064694   13.750063    31  1809  1812  1813  1814
  1809  C     25.835693   13.115618   12.872272    44  1808  1810  1815  1816
  1810  O     25.942465   11.882191   13.678941    58  1809  1811
  1811  C     25.724695   12.304905   15.003692    44  1810  1812  1817  1818
  1812  C     24.509219   13.168671   14.922113    31  1808  1811  1819  1820
  1813  H     25.698711   14.816405   14.130648    32  1808
  1814  H     24.173004   14.566014   13.219518    32  1808
  1815  H     25.380294   12.839356   11.873238    45  1809
  1816  H     26.878239   13.378337   12.774714    45  1809
  1817  H     25.566020   11.387896   15.573205    45  1811
  1818  H     26.637034   12.806406   15.381568    45  1811
  1819  H     23.590577   12.560438   14.689998    32  1812
  1820  H     24.344042   13.765340   15.792650    32  1812
  1821  C      4.521416   23.785508   14.810222    31  1822  1825  1826  1827
  1822  C      5.030347   23.767176   13.355563    44  1821  1823  1828  1829
  1823  O      5.101082   22.340199   13.119602    58  1822  1824
  1824  C      5.968295   21.908832   14.171986    44  1823  1825  1830  1831
  1825  C      5.510219   22.718773   15.388343    31  1821  1824  1832  1833
  1826  H      4.471508   24.736477   15.348261    32  1821
  1827  H      3.493264   23.443838   14.931889    32  1821
  1828  H      4.305863   24.095552   12.587921    45  1822
  1829  H      5.988179   24.245603   13.112882    45  1822
  1830  H      5.769922   20.814161   14.325286    45  1824
  1831  H      7.037399   21.991373   13.886960    45  1824
  1832  H      4.962045   22.109119   16.163102    32  1825
  1833  H      6.346379   23.109496   15.907267    32  1825
  1834  C     34.354016   17.468023   41.232386    31  1835  1838  1839  1840
  1835  C     35.648717   18.017403   41.820851    44  1834  1836  1841  1842
  1836  O     36.120872   16.848367   42.517127    58  1835  1837
  1837  C     34.997000   16.465039   43.312448    44  1836  1838  1843  1844
  1838  C     33.775865   16.611946   42.403695    31  1834  1837  1845  1846
  1839  H     33.705665   18.270853   40.795286    32  1834
  1840  H     34.657997   16.810544   40.406338    32  1834
  1841  H     36.357430   18.377287   41.073025    45  1835
  1842  H     35.495220   18.826486   42.586898    45  1835
  1843  H     35.190847   15.412527   43.639059    45  1837
  1844  H     34.956264   17.115955   44.169799    45  1837
  1845  H     33.391107   15.661942   42.022925    32  1838
  1846  H     32.987439   17.160899   42.916783    32  1838
  1847  C     44.496622    4.290884   41.840477    31  1848  1851  1852  1853
  1848  C     43.388695    4.039430   42.931843    44  1847  1849  1854  1855
  1849  O     42.304929    3.394071   42.294436    58  1848  1850
  1850  C     42.208032    4.048300   41.018349    44  1849  1851  1856  1857
  1851  C     43.668726    3.975447   40.546728    31  1847  1850  1858  1859
  1852  H     44.801327    5.364920   41.856767    32  1847
  1853  H     45.339083    3.634092   42.045409    32  1847
  1854  H     43.739659    3.354883   43.782469    45  1848
  1855  H     43.043791    4.960058   43.374927    45  1848
  1856  H     41.555682    3.481084   40.331038    45  1850
  1857  H     41.858589    5.082467   41.135200    45  1850
  1858  H     43.912651    2.939766   40.207699    32  1851
  1859  H     43.915749    4.672907   39.788372    32  1851
  1860  C      8.683432   19.324005   33.826673    31  1861  1864  1865  1866
  1861  C      8.103232   18.971102   35.215966    44  1860  1862  1867  1868
  1862  O      7.750632   17.598318   35.162185    58  1861  1863
  1863  C      7.080540   17.439471   33.882388    44  1862  1864  1869  1870
  1864  C      7.937490   18.313118   32.927637    31  1860  1863  1871  1872
  1865  H      8.686934   20.341331   33.447070    32  1860
  1866  H      9.742249   19.049431   33.809120    32  1860
  1867  H      8.800268   19.156242   36.106496    45  1861
  1868  H      7.239004   19.579381   35.389640    45  1861
  1869  H      7.032429   16.395845   33.610904    45  1863
  1870  H      6.058410   17.802201   33.925763    45  1863
  1871  H      8.704768   17.623462   32.518629    32  1864
  1872  H      7.277267   18.758403   32.197801    32  1864
  1873  C      2.083921    1.078096    7.541388    31  1874  1877  1878  1879
  1874  C      1.915312    0.298051    6.188497    44  1873  1875  1880  1881
  1875  O      1.849658    1.315869    5.214985    58  1874  1876
  1876  C      3.031043    2.048890    5.462544    44  1875  1877  1882  1883
  1877  C      2.938838    2.246814    7.007591    31  1873  1876  1884  1885
  1878  H      1.082838    1.522502    7.867109    32  1873
  1879  H      2.489632    0.459641    8.298897    32  1873
  1880  H      2.787272   -0.345903    6.050400    45  1874
  1881  H      0.967510   -0.256706    6.253508    45  1874
  1882  H      3.921682    1.533562    5.169853    45  1876
  1883  H      3.012138    3.056782    4.981105    45  1876
  1884  H      3.918571    2.239503    7.427668    32  1877
  1885  H      2.441300    3.215550    7.248501    32  1877
  1886  C     -0.194494   29.233886   12.862656    31  1887  1890  1891  1892
  1887  C      0.697126   28.027580   12.917678    44  1886  1888  1893  1894
  1888  O      1.344347   27.993836   11.629118    58  1887  1889
  1889  C      0.204509   28.252567   10.742565    44  1888  1890  1895  1896
  1890  C     -0.454968   29.506549   11.313443    31  1886  1889  1897  1898
  1891  H     -1.158991   29.149159   13.356134    32  1886
  1892  H      0.306775   30.134486   13.216106    32  1886
  1893  H      1.524472   27.872021   13.628897    45  1887
  1894  H      0.144158   27.074685   12.990285    45  1887
  1895  H      0.630919   28.357189    9.736417    45  1889
  1896  H     -0.466498   27.373244   10.641303    45  1889
  1897  H      0.072091   30.425461   10.902343    32  1890
  1898  H     -1.481856   29.567986   11.039836    32  1890
  1899  C      5.812904    2.056675   42.672548    31  1900  1903  1904  1905
  1900  C      4.362325    1.660314   43.137683    44  1899  1901  1906  1907
  1901  O      3.636059    1.748675   41.938929    58  1900  1902
  1902  C      4.012091    2.939221   41.317600    44  1901  1903  1908  1909
  1903  C      5.558814    2.806262   41.365049    31  1899  1902  1910  1911
  1904  H      6.247303    2.706199   43.421074    32  1899
  1905  H      6.450299    1.172233   42.485114    32  1899
  1906  H      4.380184    0.635387   43.568604    45  1900
  1907  H      4.059492    2.396694   43.887563    45  1900
  1908  H      3.586333    3.033815   40.344317    45  1902
  1909  H      3.603181    3.787061   41.948923    45  1902
  1910  H      6.061742    2.402920   40.532104    32  1903
  1911  H      5.942751    3.882287   41.446345    32  1903
  1912  C      8.867924   29.856633    8.188364    31  1913  1916  1917  1918
  1913  C      7.917401   29.631292    9.363067    44  1912  1914  1919  1920
  1914  O      7.623073   31.010935    9.723792    58  1913  1915
  1915  C      8.913978   31.563273    9.816129    44  1914  1916  1921  1922
  1916  C      9.644829   31.133113    8.550256    31  1912  1915  1923  1924
  1917  H      9.448491   28.986156    8.084362    32  1912
  1918  H      8.329525   29.951199    7.222675    32  1912
  1919  H      7.008972   29.112904    8.986508    45  1913
  1920  H      8.262386   29.057120   10.206968    45  1913
  1921  H      8.808933   32.688652    9.863666    45  1915
  1922  H      9.300171   31.173528   10.745721    45  1915
  1923  H      9.600977   31.912762    7.762550    32  1916
  1924  H     10.695932   31.061088    8.708840    32  1916
  1925  C     16.152872   44.621791    6.839290    31  1926  1929  1930  1931
  1926  C     16.567160   46.102276    6.807785    44  1925  1927  1932  1933
  1927  O     17.908162   46.122088    7.333075    58  1926  1928
  1928  C     18.576629   44.990593    6.758344    44  1927  1929  1934  1935
  1929  C     17.540541   43.899000    6.705641    31  1925  1928  1936  1937
  1930  H     15.621957   44.314961    7.726141    32  1925
  1931  H     15.450768   44.389321    5.989100    32  1925
  1932  H     16.603184   46.556596    5.811593    45  1926
  1933  H     15.950233   46.757927    7.408035    45  1926
  1934  H     19.020921   45.343429    5.776617    45  1928
  1935  H     19.431863   44.853849    7.357836    45  1928
  1936  H     17.584852   43.358923    5.764622    32  1929
  1937  H     17.686873   43.091225    7.457920    32  1929
  1938  C      3.994176    5.009532   16.280740    31  1939  1942  1943  1944
  1939  C      4.003457    6.353270   15.505018    44  1938  1940  1945  1946
  1940  O      4.209217    7.385745   16.536518    58  1939  1941
  1941  C      3.571804    6.865093   17.713776    44  1940  1942  1947  1948
  1942  C      4.084276    5.430762   17.801941    31  1938  1941  1949  1950
  1943  H      3.054149    4.501202   16.020964    32  1938
  1944  H      4.854350    4.459851   15.908367    32  1938
  1945  H      4.710255    6.395490   14.683152    45  1939
  1946  H      3.031716    6.569604   15.029827    45  1939
  1947  H      3.819932    7.407167   18.651953    45  1941
  1948  H      2.496123    6.919435   17.585338    45  1941
  1949  H      5.105313    5.409020   18.122406    32  1942
  1950  H      3.401518    4.778780   18.435308    32  1942
  1951  C     19.832789   45.158635    2.610574    31  1952  1955  1956  1957
  1952  C     20.024055   43.739313    3.174353    44  1951  1953  1958  1959
  1953  O     18.894869   43.023577    2.708162    58  1952  1954
  1954  C     18.814901   43.275563    1.317924    44  1953  1955  1960  1961
  1955  C     19.335274   44.745170    1.195086    31  1951  1954  1962  1963
  1956  H     19.078335   45.670858    3.200845    32  1951
  1957  H     20.673594   45.826102    2.543682    32  1951
  1958  H     20.919882   43.165664    2.850735    45  1952
  1959  H     19.976457   43.687273    4.231439    45  1952
  1960  H     19.365303   42.518882    0.758907    45  1954
  1961  H     17.783337   43.180782    0.972416    45  1954
  1962  H     20.118487   44.807548    0.398117    32  1955
  1963  H     18.547108   45.444637    0.912140    32  1955
  1964  C     11.812050   16.330002   23.792089    31  1965  1968  1969  1970
  1965  C     13.238479   16.164739   23.270034    44  1964  1966  1971  1972
  1966  O     13.106811   15.171041   22.292919    58  1965  1967
  1967  C     12.017558   15.611364   21.475218    44  1966  1968  1973  1974
  1968  C     10.953146   16.035944   22.542132    31  1964  1967  1975  1976
  1969  H     11.554888   15.784419   24.688416    32  1964
  1970  H     11.654909   17.407283   24.011053    32  1964
  1971  H     13.683548   17.101606   22.842219    45  1965
  1972  H     13.902236   15.791470   24.061698    45  1965
  1973  H     12.351639   16.338911   20.726991    45  1967
  1974  H     11.668945   14.745404   20.890649    45  1967
  1975  H     10.484248   16.964487   22.095679    32  1968
  1976  H     10.219252   15.260874   22.747920    32  1968
  1977  C     41.765749   39.784750   43.831585    31  1978  1981  1982  1983
  1978  C     42.832857   38.664834   43.937682    44  1977  1979  1984  1985
  1979  O     42.506388   37.821537   42.863697    58  1978  1980
  1980  C     41.081845   37.682610   42.913903    44  1979  1981  1986  1987
  1981  C     40.577878   39.135244   43.088964    31  1977  1980  1988  1989
  1982  H     41.527577   40.259779   44.777346    32  1977
  1983  H     42.159537   40.628187   43.206207    32  1977
  1984  H     43.890888   38.946227   43.783680    45  1978
  1985  H     42.706906   38.073635   44.858237    45  1978
  1986  H     40.792182   37.190172   41.947661    45  1980
  1987  H     40.805168   37.034606   43.728537    45  1980
  1988  H     40.430836   39.623556   42.106778    32  1981
  1989  H     39.671164   39.215915   43.681394    32  1981
  1990  C     34.033643   20.610543   36.932998    31  1991  1994  1995  1996
  1991  C     34.690121   19.507764   36.000157    44  1990  1992  1997  1998
  1992  O     35.160398   18.492415   36.893930    58  1991  1993
  1993  C     35.629080   19.206940   38.081348    44  1992  1994  1999  2000
  1994  C     34.368083   20.081418   38.382031    31  1990  1993  2001  2002
  1995  H     34.482415   21.607124   36.787323    32  1990
  1996  H     32.943225   20.644264   36.818839    32  1990
  1997  H     34.059700   19.060174   35.173895    45  1991
  1998  H     35.594309   19.943577   35.581707    45  1991
  1999  H     35.897786   18.578423   38.927575    45  1993
  2000  H     36.523320   19.772743   37.838997    45  1993
  2001  H     33.644365   19.449474   38.916062    32  1994
  2002  H     34.564648   20.920804   39.068432    32  1994
  2003  C     29.714646   37.861106    6.944961    31  2004  2007  2008  2009
  2004  C     29.177505   36.488432    7.392330    44  2003  2005  2010  2011
  2005  O     28.779870   35.909049    6.152372    58  2004  2006
  2006  C     28.043315   36.948641    5.533986    44  2005  2007  2012  2013
  2007  C     29.106057   38.080322    5.540922    31  2003  2006  2014  2015
  2008  H     29.421857   38.640440    7.623586    32  2003
  2009  H     30.791538   37.905904    6.971347    32  2003
  2010  H     29.922790   35.893234    7.931407    45  2004
  2011  H     28.355053   36.636871    8.080058    45  2004
  2012  H     27.754024   36.695840    4.462722    45  2006
  2013  H     27.146019   37.172413    6.127396    45  2006
  2014  H     29.837023   38.005149    4.743815    32  2007
  2015  H     28.583973   39.051222    5.424354    32  2007
  2016  C     20.304815   32.693873   42.704962    31  2017  2020  2021  2022
  2017  C     19.109516   31.781432   42.622749    44  2016  2018  2023  2024
  2018  O     19.336169   31.350471   41.269558    58  2017  2019
  2019  C     19.413512   32.562741   40.511379    44  2018  2020  2025  2026
  2020  C     20.173414   33.584991   41.434238    31  2016  2019  2027  2028
  2021  H     20.341569   33.279295   43.622411    32  2016
  2022  H     21.264139   32.109049   42.711871    32  2016
  2023  H     19.120763   30.909793   43.301197    45  2017
  2024  H     18.090402   32.186589   42.726490    45  2017
  2025  H     20.017031   32.397634   39.568957    45  2019
  2026  H     18.356749   32.970702   40.400734    45  2019
  2027  H     21.149079   33.817406   41.002152    32  2020
  2028  H     19.577589   34.487389   41.590521    32  2020
  2029  C     41.115036    8.217507   13.572803    31  2030  2033  2034  2035
  2030  C     40.465749    8.996810   12.443103    44  2029  2031  2036  2037
  2031  O     39.146546    8.460029   12.414947    58  2030  2032
  2032  C     39.449432    7.045499   12.356105    44  2031  2033  2038  2039
  2033  C     40.432796    6.831066   13.528341    31  2029  2032  2040  2041
  2034  H     42.208732    8.153423   13.618286    32  2029
  2035  H     40.936998    8.647861   14.566375    32  2029
  2036  H     40.347138   10.086824   12.728040    45  2030
  2037  H     40.939912    8.910249   11.471295    45  2030
  2038  H     38.494389    6.482447   12.439069    45  2032
  2039  H     39.841838    6.819337   11.353567    45  2032
  2040  H     39.842447    6.635551   14.427298    32  2033
  2041  H     41.112859    6.010572   13.359153    32  2033
  2042  C     11.082145   42.239409   12.019678    31  2043  2046  2047  2048
  2043  C      9.647211   42.403212   12.456374    44  2042  2044  2049  2050
  2044  O      9.184805   43.406966   11.542311    58  2043  2045
  2045  C     10.216958   44.463717   11.605507    44  2044  2046  2051  2052
  2046  C     11.552377   43.713797   11.775084    31  2042  2045  2053  2054
  2047  H     11.666097   41.711418   12.741532    32  2042
  2048  H     11.197697   41.694963   11.092934    32  2042
  2049  H      9.072739   41.522340   12.362232    45  2043
  2050  H      9.498281   42.794528   13.497461    45  2043
  2051  H     10.114659   45.111704   10.760598    45  2045
  2052  H      9.923387   45.103215   12.489165    45  2045
  2053  H     12.193975   43.817230   10.874584    32  2046
  2054  H     12.123488   44.120889   12.606161    32  2046
  2055  C     38.462418   42.132370   22.076742    31  2056  2059  2060  2061
  2056  C     38.202570   43.037716   20.891203    44  2055  2057  2062  2063
  2057  O     38.785559   44.289552   21.239859    58  2056  2058
  2058  C     38.206795   44.535107   22.531158    44  2057  2059  2064  2065
  2059  C     38.511689   43.192941   23.234418    31  2055  2058  2066  2067
  2060  H     37.635563   41.416928   22.215994    32  2055
  2061  H     39.431847   41.600740   21.999273    32  2055
  2062  H     38.717362   42.659797   19.986103    45  2056
  2063  H     37.128416   43.191840   20.653321    45  2056
  2064  H     38.721678   45.421149   23.008566    45  2058
  2065  H     37.172134   44.792090   22.424750    45  2058
  2066  H     39.514060   43.230109   23.664861    32  2059
  2067  H     37.743171   43.048461   24.001488    32  2059
  2068  C     37.346219   21.951205    6.444882    31  2069  2072  2073  2074
  2069  C     37.748609   21.808426    7.899122    44  2068  2070  2075  2076
  2070  O     37.807096   23.170602    8.392728    58  2069  2071
  2071  C     38.242405   23.953013    7.254133    44  2070  2072  2077  2078
  2072  C     37.442559   23.454061    6.078478    31  2068  2071  2079  2080
  2073  H     38.007194   21.385135    5.819060    32  2068
  2074  H     36.364416   21.490433    6.272290    32  2068
  2075  H     37.096816   21.264701    8.538602    45  2069
  2076  H     38.753328   21.349478    7.895181    45  2069
  2077  H     38.146909   25.005848    7.494293    45  2071
  2078  H     39.310744   23.753921    7.110191    45  2071
  2079  H     36.448073   23.881439    6.047092    32  2072
  2080  H     38.007858   23.630326    5.128297    32  2072
  2081  C     42.111164   37.000304   38.703669    31  2082  2085  2086  2087
  2082  C     42.783272   35.611679   38.583823    44  2081  2083  2088  2089
  2083  O     44.162941   35.925036   38.323421    58  2082  2084
  2084  C     44.412195   36.990332   39.253215    44  2083  2085  2090  2091
  2085  C     43.279527   37.992202   39.050321    31  2081  2084  2092  2093
  2086  H     41.745562   37.297989   37.692645    32  2081
  2087  H     41.279056   36.923977   39.395925    32  2081
  2088  H     42.748963   34.985827   39.490817    45  2082
  2089  H     42.348113   35.060517   37.762107    45  2082
  2090  H     44.549348   36.603087   40.264196    45  2084
  2091  H     45.337661   37.474263   38.937259    45  2084
  2092  H     43.209586   38.540216   40.009961    32  2085
  2093  H     43.340535   38.641693   38.187884    32  2085
  2094  C      9.961117   15.419683   36.561742    31  2095  2098  2099  2100
  2095  C      8.699635   14.607258   36.991870    44  2094  2096  2101  2102
  2096  O      8.796210   13.533458   36.080528    58  2095  2097
  2097  C      8.930977   14.172803   34.798890    44  2096  2098  2103  2104
  2098  C     10.073448   15.204314   35.011264    31  2094  2097  2105  2106
  2099  H      9.939939   16.496931   36.958582    32  2094
  2100  H     10.776700   14.977919   37.083692    32  2094
  2101  H      8.769155   14.294385   38.047884    45  2095
  2102  H      7.804078   15.231941   36.805532    45  2095
  2103  H      9.194855   13.433039   34.037713    45  2097
  2104  H      7.972421   14.669529   34.550928    45  2097
  2105  H     11.040352   14.748660   34.692824    32  2098
  2106  H      9.902066   16.096572   34.424361    32  2098
  2107  C      4.647521   36.817869    3.624233    31  2108  2111  2112  2113
  2108  C      6.161170   37.009864    3.618836    44  2107  2109  2114  2115
  2109  O      6.514799   36.998276    2.243569    58  2108  2110
  2110  C      5.484969   37.773306    1.627275    44  2109  2111  2116  2117
  2111  C      4.237792   37.002452    2.133072    31  2107  2110  2118  2119
  2112  H      4.305845   35.870851    4.016817    32  2107
  2113  H      4.160383   37.647958    4.149519    32  2107
  2114  H      6.445693   38.009636    4.001985    45  2108
  2115  H      6.754788   36.285105    4.136295    45  2108
  2116  H      5.522672   38.842591    1.893395    45  2110
  2117  H      5.556151   37.772665    0.507580    45  2110
  2118  H      3.293804   37.505814    1.980976    32  2111
  2119  H      4.128785   36.072307    1.557316    32  2111
  2120  C      3.486869   30.353543   10.220564    31  2121  2124  2125  2126
  2121  C      3.583966   31.518540   11.180554    44  2120  2122  2127  2128
  2122  O      2.246385   32.101390   11.121138    58  2121  2123
  2123  C      2.014462   32.237445    9.674610    44  2122  2124  2129  2130
  2124  C      2.460924   30.909000    9.123253    31  2120  2123  2131  2132
  2125  H      4.483562   30.046833    9.828618    32  2120
  2126  H      3.130029   29.422100   10.660696    32  2120
  2127  H      3.899937   31.239709   12.259526    45  2121
  2128  H      4.237976   32.310519   10.864132    45  2121
  2129  H      0.915831   32.469117    9.562182    45  2123
  2130  H      2.538015   33.122820    9.337325    45  2123
  2131  H      1.665259   30.204936    8.966926    32  2124
  2132  H      2.874335   31.170249    8.108261    32  2124
  2133  C     44.034712    1.772973   23.660198    31  2134  2137  2138  2139
  2134  C     43.979943    0.267446   24.085872    44  2133  2135  2140  2141
  2135  O     44.275902   -0.530137   22.948572    58  2134  2136
  2136  C     44.246118    0.346427   21.837584    44  2135  2137  2142  2143
  2137  C     43.524420    1.583515   22.217033    31  2133  2136  2144  2145
  2138  H     43.469701    2.475713   24.336280    32  2133
  2139  H     45.077556    2.111380   23.624180    32  2133
  2140  H     44.647958    0.128456   24.983553    45  2134
  2141  H     42.943782    0.131846   24.397145    45  2134
  2142  H     45.302725    0.516482   21.509369    45  2136
  2143  H     43.777601   -0.152488   21.002216    45  2136
  2144  H     43.801984    2.433674   21.554491    32  2137
  2145  H     42.463176    1.345313   22.179114    32  2137
  2146  C     30.895212   13.644393   15.135037    31  2147  2150  2151  2152
  2147  C     29.416292   13.666825   14.652681    44  2146  2148  2153  2154
  2148  O     28.642254   13.507362   15.829567    58  2147  2149
  2149  C     29.362529   12.545946   16.645100    44  2148  2150  2155  2156
  2150  C     30.791502   13.143328   16.625856    31  2146  2149  2157  2158
  2151  H     31.434315   12.818613   14.592267    32  2146
  2152  H     31.349883   14.607313   14.997305    32  2146
  2153  H     29.158002   14.602561   14.175921    45  2147
  2154  H     29.154651   12.873532   13.894105    45  2147
  2155  H     28.841293   12.448141   17.575331    45  2149
  2156  H     29.323783   11.555635   16.131857    45  2149
  2157  H     30.800502   14.016565   17.256187    32  2150
  2158  H     31.591513   12.575094   17.100488    32  2150
  2159  C      0.668048   36.817986    7.759765    31  2160  2163  2164  2165
  2160  C      2.172207   36.869132    7.515137    44  2159  2161  2166  2167
  2161  O      2.285052   37.497362    6.228828    58  2160  2162
  2162  C      1.343750   36.767291    5.461822    44  2161  2163  2168  2169
  2163  C      0.065022   36.894108    6.298660    31  2159  2162  2170  2171
  2164  H      0.348450   35.863075    8.179923    32  2159
  2165  H      0.269377   37.614601    8.394306    32  2159
  2166  H      2.713602   37.498014    8.284110    45  2160
  2167  H      2.694810   35.971212    7.402545    45  2160
  2168  H      1.247054   37.291749    4.502689    45  2162
  2169  H      1.688925   35.717620    5.248030    45  2162
  2170  H     -0.433412   37.862307    6.151245    32  2163
  2171  H     -0.622036   36.061951    6.033287    32  2163
  2172  C      1.783829   35.161683   23.692529    31  2173  2176  2177  2178
  2173  C      1.778603   35.717193   25.091138    44  2172  2174  2179  2180
  2174  O      0.524704   36.354418   25.186116    58  2173  2175
  2175  C      0.420338   37.169601   24.021727    44  2174  2176  2181  2182
  2176  C      1.059629   36.309870   22.899454    31  2172  2175  2183  2184
  2177  H      2.754870   35.076411   23.192609    32  2172
  2178  H      1.308280   34.197915   23.749133    32  2172
  2179  H      1.843821   35.014257   25.913202    45  2173
  2180  H      2.595718   36.450727   25.214937    45  2173
  2181  H     -0.597433   37.533249   23.872233    45  2175
  2182  H      1.022099   38.086773   24.211306    45  2175
  2183  H      0.301536   35.949495   22.234713    32  2176
  2184  H      1.744422   36.894510   22.310848    32  2176
  2185  C     41.375686   36.883294    7.379171    31  2186  2189  2190  2191
  2186  C     41.310994   35.755521    6.291893    44  2185  2187  2192  2193
  2187  O     40.142994   36.140212    5.549853    58  2186  2188
  2188  C     39.157071   36.404632    6.567879    44  2187  2189  2194  2195
  2189  C     39.867669   37.398435    7.488185    31  2185  2188  2196  2197
  2190  H     41.816849   36.431010    8.283304    32  2185
  2191  H     41.997801   37.707902    6.993233    32  2185
  2192  H     42.184297   35.758373    5.674130    45  2186
  2193  H     41.200879   34.744543    6.752659    45  2186
  2194  H     38.211724   36.788739    6.168681    45  2188
  2195  H     38.887043   35.461268    7.081032    45  2188
  2196  H     39.840890   38.388913    7.092177    32  2189
  2197  H     39.480764   37.429927    8.560659    32  2189
  2198  C     38.043552   30.826350   29.309279    31  2199  2202  2203  2204
  2199  C     38.228893   30.956022   30.801028    44  2198  2200  2205  2206
  2200  O     37.038619   30.307819   31.306576    58  2199  2201
  2201  C     36.029291   31.030391   30.592419    44  2200  2202  2207  2208
  2202  C     36.516395   31.103970   29.167402    31  2198  2201  2209  2210
  2203  H     38.656238   31.416082   28.648281    32  2198
  2204  H     38.252681   29.785598   29.073098    32  2198
  2205  H     39.066520   30.372816   31.185723    45  2199
  2206  H     38.343798   31.980906   31.189586    45  2199
  2207  H     35.150998   30.415344   30.695186    45  2201
  2208  H     35.768157   31.995129   31.050982    45  2201
  2209  H     35.956356   30.435946   28.503355    32  2202
  2210  H     36.288493   32.079980   28.737910    32  2202
  2211  C     18.962537   39.456095   44.741625    31  2212  2215  2216  2217
  2212  C     17.794931   39.597952   45.738324    44  2211  2213  2218  2219
  2213  O     16.816777   40.328749   45.069282    58  2212  2214
  2214  C     16.882780   39.808025   43.750469    44  2213  2215  2220  2221
  2215  C     18.337630   39.875548   43.367145    31  2211  2214  2222  2223
  2216  H     19.787236   40.176828   44.966762    32  2211
  2217  H     19.361010   38.452741   44.692016    32  2211
  2218  H     17.353188   38.694903   46.132828    45  2212
  2219  H     18.083927   40.195309   46.674140    45  2212
  2220  H     16.462159   38.763654   43.726324    45  2214
  2221  H     16.269123   40.435245   43.123485    45  2214
  2222  H     18.610705   39.228671   42.489834    32  2215
  2223  H     18.599229   40.906875   43.130439    32  2215
  2224  C     10.922166   36.937305   37.931158    31  2225  2228  2229  2230
  2225  C     11.192882   38.198499   37.029054    44  2224  2226  2231  2232
  2226  O     12.125971   37.635054   36.129654    58  2225  2227
  2227  C     13.073081   37.015184   36.995496    44  2226  2228  2233  2234
  2228  C     12.247849   36.100626   37.918035    31  2224  2227  2235  2236
  2229  H     10.642351   37.249516   38.962006    32  2224
  2230  H     10.126532   36.360240   37.467002    32  2224
  2231  H     10.296119   38.565857   36.517207    45  2225
  2232  H     11.657391   39.033495   37.561271    45  2225
  2233  H     13.793779   36.485145   36.367213    45  2227
  2234  H     13.630027   37.738542   37.596143    45  2227
  2235  H     12.066449   35.096899   37.568369    32  2228
  2236  H     12.639378   36.022443   38.912804    32  2228
  2237  C     34.049026   40.340819    8.627715    31  2238  2241  2242  2243
  2238  C     32.939342   39.627618    7.865514    44  2237  2239  2244  2245
  2239  O     32.709158   38.432884    8.589206    58  2238  2240
  2240  C     33.998162   37.940879    8.914929    44  2239  2241  2246  2247
  2241  C     34.795810   39.203364    9.368971    31  2237  2240  2248  2249
  2242  H     34.777968   40.850181    7.942543    32  2237
  2243  H     33.652831   41.007994    9.371250    32  2237
  2244  H     31.986251   40.222169    7.846308    45  2238
  2245  H     33.176513   39.413961    6.802151    45  2238
  2246  H     33.856198   37.225129    9.756413    45  2240
  2247  H     34.410503   37.434165    8.027909    45  2240
  2248  H     34.621536   39.482521   10.450105    32  2241
  2249  H     35.818800   39.095953    9.161384    32  2241
  2250  C     32.985861   15.017831   37.097270    31  2251  2254  2255  2256
  2251  C     33.617872   15.965324   38.114171    44  2250  2252  2257  2258
  2252  O     32.547445   16.622403   38.720547    58  2251  2253
  2253  C     31.907651   17.125387   37.554188    44  2252  2254  2259  2260
  2254  C     31.697581   15.803674   36.769752    31  2250  2253  2261  2262
  2255  H     33.558682   14.874187   36.169462    32  2250
  2256  H     32.756640   14.026925   37.544709    32  2250
  2257  H     34.147011   15.380639   38.909414    45  2251
  2258  H     34.329822   16.691906   37.614321    45  2251
  2259  H     30.943865   17.539035   37.918430    45  2253
  2260  H     32.464941   17.895332   37.047045    45  2253
  2261  H     30.860879   15.265861   37.187080    32  2254
  2262  H     31.496394   16.030814   35.697106    32  2254
  2263  C     23.347353   34.186786    3.453081    31  2264  2267  2268  2269
  2264  C     21.815736   34.096545    3.170494    44  2263  2265  2270  2271
  2265  O     21.551348   32.691878    3.331857    58  2264  2266
  2266  C     22.586365   32.080894    2.573427    44  2265  2267  2272  2273
  2267  C     23.876636   32.830615    2.936286    31  2263  2266  2274  2275
  2268  H     23.806872   35.028410    2.953089    32  2263
  2269  H     23.438447   34.309267    4.526512    32  2263
  2270  H     21.205055   34.644148    3.848976    45  2264
  2271  H     21.609265   34.441393    2.128900    45  2264
  2272  H     22.628898   31.031180    2.941119    45  2266
  2273  H     22.337171   32.038207    1.503673    45  2266
  2274  H     24.491605   32.296615    3.661780    32  2267
  2275  H     24.464461   32.968384    2.069583    32  2267
  2276  C     18.702713   37.561516   30.906012    31  2277  2280  2281  2282
  2277  C     19.496576   36.439826   31.598202    44  2276  2278  2283  2284
  2278  O     20.702727   36.357375   30.901541    58  2277  2279
  2279  C     20.304156   36.434654   29.546092    44  2278  2280  2285  2286
  2280  C     19.465771   37.728532   29.528176    31  2276  2279  2287  2288
  2281  H     17.677418   37.282523   30.640532    32  2276
  2282  H     18.710576   38.508224   31.454385    32  2276
  2283  H     19.813228   36.710827   32.627375    45  2277
  2284  H     19.039429   35.451772   31.581189    45  2277
  2285  H     21.284866   36.388873   28.998944    45  2279
  2286  H     19.718975   35.585454   29.180913    45  2279
  2287  H     20.161479   38.555754   29.525005    32  2280
  2288  H     18.717388   37.864436   28.712923    32  2280
  2289  C     23.695500    9.745333    6.242079    31  2290  2293  2294  2295
  2290  C     23.608327    8.337430    6.869147    44  2289  2291  2296  2297
  2291  O     24.660802    7.583991    6.223294    58  2290  2292
  2292  C     24.677612    8.065327    4.890708    44  2291  2293  2298  2299
  2293  C     24.688152    9.605097    5.097202    31  2289  2292  2300  2301
  2294  H     22.730727   10.235911    6.024882    32  2289
  2295  H     24.168567   10.389586    6.972389    32  2289
  2296  H     23.724750    8.287104    7.938834    45  2290
  2297  H     22.635419    7.914332    6.625799    45  2290
  2298  H     25.612392    7.730380    4.356835    45  2292
  2299  H     23.776499    7.805272    4.355430    45  2292
  2300  H     25.672937    9.956370    5.355371    32  2293
  2301  H     24.491770   10.128892    4.155941    32  2293
  2302  C     14.261257    8.022835   25.815389    31  2303  2306  2307  2308
  2303  C     15.344777    8.862545   26.533383    44  2302  2304  2309  2310
  2304  O     16.513764    7.998119   26.619866    58  2303  2305
  2305  C     16.626432    7.454970   25.297138    44  2304  2306  2311  2312
  2306  C     15.175285    7.076404   24.978701    31  2302  2305  2313  2314
  2307  H     13.604854    7.430475   26.479485    32  2302
  2308  H     13.595786    8.650339   25.214630    32  2302
  2309  H     15.601615    9.770458   25.955702    45  2303
  2310  H     15.109895    9.254209   27.526696    45  2303
  2311  H     17.126547    8.189832   24.610869    45  2305
  2312  H     17.235112    6.570506   25.270960    45  2305
  2313  H     15.023210    7.125812   23.913075    32  2306
  2314  H     15.035211    6.021513   25.240808    32  2306
  2315  C     21.390619   36.734883    6.943447    31  2316  2319  2320  2321
  2316  C     20.624933   37.370929    5.708737    44  2315  2317  2322  2323
  2317  O     21.517503   36.999827    4.638993    58  2316  2318
  2318  C     22.810982   37.433381    5.070226    44  2317  2319  2324  2325
  2319  C     22.814189   37.221409    6.601395    31  2315  2318  2326  2327
  2320  H     20.956053   37.144030    7.903633    32  2315
  2321  H     21.130581   35.696763    7.011115    32  2315
  2322  H     19.620587   36.952829    5.622936    45  2316
  2323  H     20.496772   38.468026    5.760881    45  2316
  2324  H     23.637461   36.917493    4.598570    45  2318
  2325  H     22.891148   38.529395    4.872931    45  2318
  2326  H     23.603853   36.510899    6.876499    32  2319
  2327  H     23.098050   38.126227    7.151010    32  2319
  2328  C      5.980347   42.502568   11.362365    31  2329  2332  2333  2334
  2329  C      5.489095   43.301209   12.576726    44  2328  2330  2335  2336
  2330  O      5.244836   44.634588   12.072705    58  2329  2331
  2331  C      6.385432   44.908044   11.263078    44  2330  2332  2337  2338
  2332  C      6.379631   43.632731   10.372230    31  2328  2331  2339  2340
  2333  H      6.818466   41.816987   11.583508    32  2328
  2334  H      5.183337   41.865463   11.009056    32  2328
  2335  H      4.668378   42.909428   13.211205    45  2329
  2336  H      6.331925   43.340590   13.363844    45  2329
  2337  H      6.268437   45.833804   10.734338    45  2331
  2338  H      7.286152   44.943897   11.885299    45  2331
  2339  H      5.574165   43.727787    9.646937    32  2332
  2340  H      7.312168   43.463344    9.836003    32  2332
  2341  C      4.985023   24.293848    3.358260    31  2342  2345  2346  2347
  2342  C      5.176201   25.185150    4.604538    44  2341  2343  2348  2349
  2343  O      3.918968   25.794377    4.762982    58  2342  2344
  2344  C      3.543706   26.277355    3.460679    44  2343  2345  2350  2351
  2345  C      3.967980   25.095392    2.528482    31  2341  2344  2352  2353
  2346  H      5.854975   24.069790    2.803348    32  2341
  2347  H      4.469693   23.332657    3.597797    32  2341
  2348  H      5.423533   24.701155    5.523916    45  2342
  2349  H      5.929178   25.975635    4.366039    45  2342
  2350  H      2.475611   26.544082    3.375224    45  2344
  2351  H      4.100947   27.183179    3.195351    45  2344
  2352  H      3.032201   24.627904    2.284861    32  2345
  2353  H      4.358076   25.469976    1.572251    32  2345
  2354  C     15.017911   39.610534   38.575988    31  2355  2358  2359  2360
  2355  C     16.068652   40.170785   39.636324    44  2354  2356  2361  2362
  2356  O     15.332370   39.958078   40.816196    58  2355  2357
  2357  C     14.113641   40.637251   40.554515    44  2356  2358  2363  2364
  2358  C     13.650106   39.972916   39.246592    31  2354  2357  2365  2366
  2359  H     15.114595   40.026682   37.596818    32  2354
  2360  H     15.207916   38.508339   38.564532    32  2354
  2361  H     16.996693   39.585125   39.659178    45  2355
  2362  H     16.319421   41.233450   39.460140    45  2355
  2363  H     13.413940   40.577773   41.425932    45  2357
  2364  H     14.286438   41.705902   40.446166    45  2357
  2365  H     13.098875   39.053716   39.330157    32  2358
  2366  H     13.033295   40.709531   38.648382    32  2358
  2367  C     21.554524    7.104845   29.039851    31  2368  2371  2372  2373
  2368  C     21.821199    6.010009   30.095254    44  2367  2369  2374  2375
  2369  O     23.117333    5.524859   29.753909    58  2368  2370
  2370  C     23.117362    5.429362   28.343980    44  2369  2371  2376  2377
  2371  C     22.651799    6.866506   27.977999    31  2367  2370  2378  2379
  2372  H     20.545622    7.012788   28.639868    32  2367
  2373  H     21.515401    8.113473   29.426977    32  2367
  2374  H     21.747293    6.354498   31.157515    45  2368
  2375  H     21.087494    5.141842   29.966714    45  2368
  2376  H     24.102013    5.218098   27.944622    45  2370
  2377  H     22.445755    4.663907   27.979190    45  2370
  2378  H     23.474360    7.588850   28.031839    32  2371
  2379  H     22.369312    6.928204   26.948237    32  2371
  2380  C      6.493562   11.927152    7.494341    31  2381  2384  2385  2386
  2381  C      6.009750   11.676263    6.019485    44  2380  2382  2387  2388
  2382  O      4.569801   11.576169    6.114043    58  2381  2383
  2383  C      4.339673   10.638727    7.154968    44  2382  2384  2389  2390
  2384  C      5.387646   11.052104    8.187930    31  2380  2383  2391  2392
  2385  H      7.544150   11.711052    7.637736    32  2380
  2386  H      6.255417   12.957620    7.841638    32  2380
  2387  H      6.366691   12.511617    5.364458    45  2381
  2388  H      6.466863   10.787423    5.658691    45  2381
  2389  H      3.246393   10.709535    7.462948    45  2383
  2390  H      4.448848    9.632204    6.758210    45  2383
  2391  H      4.854811   11.719537    8.817311    32  2384
  2392  H      5.810505   10.175245    8.750342    32  2384
  2393  C     10.272129   34.344051   35.154578    31  2394  2397  2398  2399
  2394  C     11.311142   33.319615   35.468695    44  2393  2395  2400  2401
  2395  O     12.533143   34.007285   35.323881    58  2394  2396
  2396  C     12.433964   34.727349   34.077862    44  2395  2397  2402  2403
  2397  C     10.943142   35.250555   34.098832    31  2393  2396  2404  2405
  2398  H      9.320594   33.921038   34.819778    32  2393
  2399  H     10.077085   34.887981   36.064191    32  2393
  2400  H     11.258955   32.937964   36.454302    45  2394
  2401  H     11.331511   32.451608   34.775930    45  2394
  2402  H     13.179475   35.587782   34.033037    45  2396
  2403  H     12.533645   34.026912   33.256094    45  2396
  2404  H     10.931481   36.273859   34.401962    32  2397
  2405  H     10.522075   35.095205   33.048403    32  2397
  2406  C     17.488561    2.891789   25.895031    31  2407  2410  2411  2412
  2407  C     16.698384    3.543070   27.016937    44  2406  2408  2413  2414
  2408  O     15.508116    2.788559   27.010394    58  2407  2409
  2409  C     15.106420    2.874750   25.653016    44  2408  2410  2415  2416
  2410  C     16.421452    2.446577   24.877865    31  2406  2409  2417  2418
  2411  H     18.258112    3.556240   25.507284    32  2406
  2412  H     18.004222    2.000792   26.336893    32  2406
  2413  H     17.217190    3.371754   27.984997    45  2407
  2414  H     16.516887    4.621236   26.906057    45  2407
  2415  H     14.337028    2.175957   25.436787    45  2409
  2416  H     14.799655    3.885894   25.323048    45  2409
  2417  H     16.446574    1.311642   24.862148    32  2410
  2418  H     16.489977    2.787411   23.864714    32  2410
  2419  C      2.326346   11.511174   14.654384    31  2420  2423  2424  2425
  2420  C      1.760827   10.105066   14.219652    44  2419  2421  2426  2427
  2421  O      1.141637    9.634005   15.445316    58  2420  2422
  2422  C      2.001125   10.033994   16.508998    44  2421  2423  2428  2429
  2423  C      2.855912   11.196444   16.080290    31  2419  2422  2430  2431
  2424  H      3.101544   11.806146   13.953080    32  2419
  2425  H      1.514240   12.276935   14.665363    32  2419
  2426  H      1.052097   10.141579   13.401349    45  2420
  2427  H      2.541611    9.411170   13.907999    45  2420
  2428  H      1.373474   10.180274   17.368035    45  2422
  2429  H      2.580796    9.151063   16.787645    45  2422
  2430  H      2.824723   12.092608   16.757172    32  2423
  2431  H      3.858625   10.829510   15.968902    32  2423
  2432  C      4.417595   31.964703    2.626053    31  2433  2436  2437  2438
  2433  C      3.127073   32.307695    3.454825    44  2432  2434  2439  2440
  2434  O      2.184603   31.343255    2.996130    58  2433  2435
  2435  C      2.464729   31.052208    1.608875    44  2434  2436  2441  2442
  2436  C      3.752977   31.779685    1.233914    31  2432  2435  2443  2444
  2437  H      5.154118   32.736821    2.634745    32  2432
  2438  H      4.859630   31.001382    2.934573    32  2432
  2439  H      3.299279   32.185917    4.521199    45  2433
  2440  H      2.791465   33.348669    3.193589    45  2433
  2441  H      2.631622   29.959778    1.487175    45  2435
  2442  H      1.614462   31.353925    0.990954    45  2435
  2443  H      4.389528   31.159706    0.488726    32  2436
  2444  H      3.515294   32.746760    0.757691    32  2436
  2445  C     31.410451    0.059578   19.467760    31  2446  2449  2450  2451
  2446  C     29.964620    0.608224   19.730132    44  2445  2447  2452  2453
  2447  O     29.965986    1.837716   19.015073    58  2446  2448
  2448  C     31.240367    2.452243   19.297543    44  2447  2449  2454  2455
  2449  C     32.198417    1.344236   19.728761    31  2445  2448  2456  2457
  2450  H     31.578058   -0.696045   20.211384    32  2445
  2451  H     31.696373   -0.400165   18.504563    32  2445
  2452  H     29.145581   -0.073710   19.347462    45  2446
  2453  H     29.736218    0.817637   20.773119    45  2446
  2454  H     31.557807    2.911896   18.362035    45  2448
  2455  H     31.125405    3.166781   20.187644    45  2448
  2456  H     33.161672    1.297057   19.287257    32  2449
  2457  H     32.330542    1.495168   20.827397    32  2449
  2458  C     16.187334   36.699761   41.228668    31  2459  2462  2463  2464
  2459  C     17.052798   35.940975   40.246810    44  2458  2460  2465  2466
  2460  O     16.318114   34.734728   40.142550    58  2459  2461
  2461  C     15.021685   35.181598   39.839422    44  2460  2462  2467  2468
  2462  C     14.775343   36.410209   40.744084    31  2458  2461  2469  2470
  2463  H     16.459693   36.279292   42.190405    32  2458
  2464  H     16.495459   37.717138   41.299101    32  2458
  2465  H     17.160658   36.418466   39.268713    45  2459
  2466  H     18.062081   35.691876   40.612726    45  2459
  2467  H     15.023364   35.421203   38.772139    45  2461
  2468  H     14.333808   34.320744   40.007539    45  2461
  2469  H     14.353666   37.241653   40.217201    32  2462
  2470  H     14.026945   36.311786   41.573435    32  2462
  2471  C     23.883717    8.275881   39.406519    31  2472  2475  2476  2477
  2472  C     25.435529    8.391061   39.349496    44  2471  2473  2478  2479
  2473  O     25.905003    7.458695   40.352593    58  2472  2474
  2474  C     25.006177    7.668610   41.411441    44  2473  2475  2480  2481
  2475  C     23.660983    7.471232   40.686797    31  2471  2474  2482  2483
  2476  H     23.389487    9.249102   39.403548    32  2471
  2477  H     23.423872    7.694808   38.601966    32  2471
  2478  H     25.797332    8.128339   38.345315    45  2472
  2479  H     25.836020    9.398413   39.585058    45  2472
  2480  H     25.122152    6.872299   42.171928    45  2474
  2481  H     25.145550    8.619815   41.946220    45  2474
  2482  H     23.505222    6.408787   40.509000    32  2475
  2483  H     22.889431    7.836501   41.376602    32  2475
  2484  C     20.976918   41.476566   14.796094    31  2485  2488  2489  2490
  2485  C     22.138643   41.254362   13.834778    44  2484  2486  2491  2492
  2486  O     22.403980   42.592842   13.450696    58  2485  2487
  2487  C     21.097601   42.977524   12.919073    44  2486  2488  2493  2494
  2488  C     20.097798   42.523224   14.019401    31  2484  2487  2495  2496
  2489  H     20.367691   40.671733   15.165494    32  2484
  2490  H     21.344038   41.944137   15.705295    32  2484
  2491  H     23.043222   40.800462   14.350322    45  2485
  2492  H     21.863411   40.655594   12.975854    45  2485
  2493  H     21.079497   44.035324   12.742617    45  2487
  2494  H     20.944469   42.516125   11.907170    45  2487
  2495  H     19.960080   43.361205   14.664545    32  2488
  2496  H     19.136108   42.214860   13.532116    32  2488
  2497  C     16.643772   37.826447    9.058009    31  2498  2501  2502  2503
  2498  C     16.372806   39.281142    8.841800    44  2497  2499  2504  2505
  2499  O     17.280680   39.722103    7.778590    58  2498  2500
  2500  C     17.121678   38.646186    6.810759    44  2499  2501  2506  2507
  2501  C     17.360821   37.426837    7.686584    31  2497  2500  2508  2509
  2502  H     17.382687   37.637060    9.840956    32  2497
  2503  H     15.698747   37.281370    9.279082    32  2497
  2504  H     15.392627   39.588005    8.446155    45  2498
  2505  H     16.555956   39.971225    9.631527    45  2498
  2506  H     16.154092   38.731695    6.324374    45  2500
  2507  H     17.892315   38.836127    6.040244    45  2500
  2508  H     16.929526   36.513692    7.278885    32  2501
  2509  H     18.431529   37.309591    7.860602    32  2501
  2510  C     20.991877   11.182204   10.380454    31  2511  2514  2515  2516
  2511  C     22.253761   10.705879    9.606870    44  2510  2512  2517  2518
  2512  O     21.965561    9.323026    9.439429    58  2511  2513
  2513  C     20.693811    9.359990    8.847225    44  2512  2514  2519  2520
  2514  C     19.864080   10.279291    9.739895    31  2510  2513  2521  2522
  2515  H     21.137738   10.982809   11.468568    32  2510
  2516  H     20.792319   12.191811   10.114175    32  2510
  2517  H     22.487712   11.163212    8.659029    45  2511
  2518  H     23.172580   10.824551   10.221728    45  2511
  2519  H     20.831678    9.625338    7.749098    45  2513
  2520  H     20.319035    8.372242    8.861437    45  2513
  2521  H     19.197678   10.854562    9.153400    32  2514
  2522  H     19.309189    9.768287   10.557091    32  2514
  2523  C     17.730072   15.891287    3.533822    31  2524  2527  2528  2529
  2524  C     18.109878   14.379787    3.491149    44  2523  2525  2530  2531
  2525  O     18.995956   14.368573    2.384989    58  2524  2526
  2526  C     18.301095   15.046589    1.335362    44  2525  2527  2532  2533
  2527  C     17.388211   16.059210    2.043620    31  2523  2526  2534  2535
  2528  H     16.965582   16.208687    4.257942    32  2523
  2529  H     18.541028   16.556824    3.758240    32  2523
  2530  H     18.566362   14.000994    4.433188    45  2524
  2531  H     17.284074   13.735185    3.228346    45  2524
  2532  H     19.073824   15.520308    0.721189    45  2526
  2533  H     17.795250   14.353845    0.652307    45  2526
  2534  H     17.388688   17.044874    1.630593    32  2527
  2535  H     16.411780   15.698839    1.761358    32  2527
  2536  C     16.114939   33.853982   43.855840    31  2537  2540  2541  2542
  2537  C     14.966126   34.714298   44.334890    44  2536  2538  2543  2544
  2538  O     15.263632   35.008455   45.695406    58  2537  2539
  2539  C     16.613142   35.472313   45.630331    44  2538  2540  2545  2546
  2540  C     17.276666   34.425153   44.709357    31  2536  2539  2547  2548
  2541  H     15.959028   32.824955   44.135023    32  2536
  2542  H     16.252038   33.977781   42.739689    32  2536
  2543  H     14.831166   35.685422   43.796493    45  2537
  2544  H     14.006767   34.157291   44.293092    45  2537
  2545  H     16.643498   36.421539   45.122993    45  2539
  2546  H     17.113692   35.564584   46.625100    45  2539
  2547  H     18.069496   34.814473   44.086862    32  2540
  2548  H     17.700966   33.594696   45.302964    32  2540
  2549  C     11.477676   10.992889    6.845651    31  2550  2553  2554  2555
  2550  C     11.592187   11.344705    8.358449    44  2549  2551  2556  2557
  2551  O     10.334888   10.979770    8.893543    58  2550  2552
  2552  C      9.910293    9.861311    8.060880    44  2551  2553  2558  2559
  2553  C     10.116010   10.342450    6.637974    31  2549  2552  2560  2561
  2554  H     11.525178   11.887548    6.237842    32  2549
  2555  H     12.246008   10.335174    6.475188    32  2549
  2556  H     12.462068   10.877213    8.855032    45  2550
  2557  H     11.707481   12.430871    8.468802    45  2550
  2558  H     10.528604    8.987641    8.405362    45  2552
  2559  H      8.892736    9.624790    8.293789    45  2552
  2560  H     10.079084    9.548750    5.881927    32  2553
  2561  H      9.456253   11.168389    6.343270    32  2553
  2562  C     28.035597   27.036890   13.892538    31  2563  2566  2567  2568
  2563  C     27.508121   25.787425   14.588350    44  2562  2564  2569  2570
  2564  O     27.647103   26.085496   16.013656    58  2563  2565
  2565  C     28.933896   26.604720   16.103717    44  2564  2566  2571  2572
  2566  C     28.873839   27.726365   14.978824    31  2562  2565  2573  2574
  2567  H     28.552927   26.738044   12.968342    32  2562
  2568  H     27.286811   27.681503   13.437110    32  2562
  2569  H     26.418663   25.677066   14.422337    45  2563
  2570  H     28.027582   24.852036   14.397400    45  2563
  2571  H     29.058560   27.024901   17.114812    45  2565
  2572  H     29.684583   25.836687   15.926250    45  2565
  2573  H     28.354481   28.596895   15.335063    32  2566
  2574  H     29.886740   28.067867   14.703274    32  2566
  2575  C     23.732459    1.139598    6.684787    31  2576  2579  2580  2581
  2576  C     22.970027    2.321555    6.086721    44  2575  2577  2582  2583
  2577  O     22.994494    1.916926    4.741347    58  2576  2578
  2578  C     22.362879    0.648564    4.824720    44  2577  2579  2584  2585
  2579  C     23.075794   -0.078105    5.972898    31  2575  2578  2586  2587
  2580  H     24.832783    1.273786    6.569034    32  2575
  2581  H     23.557039    1.102171    7.762668    32  2575
  2582  H     21.983447    2.461432    6.539330    45  2576
  2583  H     23.581513    3.256083    6.182030    45  2576
  2584  H     21.308087    0.772836    5.029536    45  2578
  2585  H     22.478334    0.085836    3.849917    45  2578
  2586  H     22.281994   -0.569555    6.603508    32  2579
  2587  H     23.821727   -0.809088    5.690659    32  2579
  2588  C     30.213688    8.080466   44.437013    31  2589  2592  2593  2594
  2589  C     30.735725    9.024692   43.263895    44  2588  2590  2595  2596
  2590  O     29.665154    9.002262   42.339664    58  2589  2591
  2591  C     29.260215    7.642317   42.328443    44  2590  2592  2597  2598
  2592  C     28.964562    7.316915   43.801359    31  2588  2591  2599  2600
  2593  H     31.030850    7.365754   44.640664    32  2588
  2594  H     29.884441    8.796823   45.216401    32  2588
  2595  H     30.855298   10.056886   43.683987    45  2589
  2596  H     31.647711    8.598782   42.817692    45  2589
  2597  H     28.384139    7.559120   41.706632    45  2591
  2598  H     30.027229    6.965669   41.887258    45  2591
  2599  H     28.060204    7.874529   44.068773    32  2592
  2600  H     29.013880    6.255754   44.074519    32  2592