1  1944  Ice XIV Crystal (Density=1.294 at 80K and 1 Atm)
2    25.049700   24.417300   24.495000   90.000000   90.000000   90.000000
3     1  O      0.049264    2.090121    0.532358     1     5    13
4     2  O     -3.082783   -0.063485    1.014501     1    15    35
5     3  O      2.108350   -0.929485    0.025720     1    34    36
6     4  H      4.404572   -1.294117   -2.170257     2    10
7     5  H      0.768191    1.673399    1.090436     2     1
8     6  H     -1.757654   -0.261265   -0.427030     2    11
9     7  H     -2.221073    3.768403    1.316606     2    30
10     8  H      3.432644    4.712539    1.479906     2    29
11     9  H     -1.275865    2.643580    1.637082     2    30
12    10  O      4.125686   -2.090121   -1.508892     1     4    14
13    11  O     -1.092167    0.063485   -1.026749     1     6    26
14    12  O      2.066600    0.929485   -2.015530     1    25    27
15    13  H     -0.229622    1.294117   -0.129007     2     1
16    14  H      3.406759   -1.673399   -0.950814     2    10
17    15  H     -2.417296    0.261265    1.614220     2     2
18    16  H     -1.953877   -3.768403   -0.724644     2    21
19    17  H      0.742306   -4.712539   -0.561344     2    20
20    18  H     -2.899085   -2.643580   -0.404168     2    21
21    19  O     -4.125686    1.979429   -0.532358     1    23    31
22    20  O      1.092167   -4.006065   -1.014501     1    17    33
23    21  O     -2.066600   -3.140065   -0.025720     1    16    18
24    22  H      0.229622   -2.775433    2.170257     2    28
25    23  H     -3.406759    2.396151   -1.090436     2    19
26    24  H      2.417296    4.330815    0.427030     2    29
27    25  H      1.953877    0.301147   -1.316606     2    12
28    26  H     -0.742306   -0.642989   -1.479906     2    11
29    27  H      2.899085    1.425970   -1.637082     2    12
30    28  O     -0.049264   -1.979429    1.508892     1    22    32
31    29  O      3.082783    4.006065    1.026749     1     8    24
32    30  O     -2.108350    3.140065    2.015530     1     7     9
33    31  H     -4.404572    2.775433    0.129007     2    19
34    32  H     -0.768191   -2.396151    0.950814     2    28
35    33  H      1.757654   -4.330815   -1.614220     2    20
36    34  H      2.221073   -0.301147    0.724644     2     3
37    35  H     -3.432644    0.642989    0.561344     2     2
38    36  H      1.275865   -1.425970    0.404168     2     3
39    37  O     -8.300636   -6.048979   -7.632642     1    41    49
40    38  O    -11.432683   -8.202585   -7.150499     1    51    71
41    39  O     -6.241550   -9.068585   -8.139280     1    70    72
42    40  H     -3.945328   -9.433217  -10.335257     2    46
43    41  H     -7.581709   -6.465701   -7.074564     2    37
44    42  H    -10.107554   -8.400365   -8.592030     2    47
45    43  H    -10.570973   -4.370697   -6.848394     2    66
46    44  H     -4.917256   -3.426561   -6.685094     2    65
47    45  H     -9.625765   -5.495520   -6.527918     2    66
48    46  O     -4.224214  -10.229221   -9.673892     1    40    50
49    47  O     -9.442067   -8.075615   -9.191749     1    42    62
50    48  O     -6.283300   -7.209615  -10.180530     1    61    63
51    49  H     -8.579522   -6.844983   -8.294007     2    37
52    50  H     -4.943141   -9.812499   -9.115814     2    46
53    51  H    -10.767196   -7.877835   -6.550780     2    38
54    52  H    -10.303777  -11.907503   -8.889644     2    57
55    53  H     -7.607594  -12.851639   -8.726344     2    56
56    54  H    -11.248985  -10.782680   -8.569168     2    57
57    55  O    -12.475586   -6.159671   -8.697358     1    59    67
58    56  O     -7.257733  -12.145165   -9.179501     1    53    69
59    57  O    -10.416500  -11.279165   -8.190720     1    52    54
60    58  H     -8.120278  -10.914533   -5.994743     2    64
61    59  H    -11.756659   -5.742949   -9.255436     2    55
62    60  H     -5.932604   -3.808285   -7.737970     2    65
63    61  H     -6.396023   -7.837953   -9.481606     2    48
64    62  H     -9.092206   -8.782089   -9.644906     2    47
65    63  H     -5.450815   -6.713130   -9.802082     2    48
66    64  O     -8.399164  -10.118529   -6.656108     1    58    68
67    65  O     -5.267117   -4.133035   -7.138251     1    44    60
68    66  O    -10.458250   -4.999035   -6.149470     1    43    45
69    67  H    -12.754472   -5.363667   -8.035993     2    55
70    68  H     -9.118091  -10.535251   -7.214186     2    64
71    69  H     -6.592246  -12.469915   -9.779220     2    56
72    70  H     -6.128827   -8.440247   -7.440356     2    39
73    71  H    -11.782544   -7.496111   -7.603656     2    38
74    72  H     -7.074035   -9.565070   -7.760832     2    39
75    73  O     -8.300636   -6.048979   -3.550142     1    77    85
76    74  O    -11.432683   -8.202585   -3.067999     1    87   107
77    75  O     -6.241550   -9.068585   -4.056780     1   106   108
78    76  H     -3.945328   -9.433217   -6.252757     2    82
79    77  H     -7.581709   -6.465701   -2.992064     2    73
80    78  H    -10.107554   -8.400365   -4.509530     2    83
81    79  H    -10.570973   -4.370697   -2.765894     2   102
82    80  H     -4.917256   -3.426561   -2.602594     2   101
83    81  H     -9.625765   -5.495520   -2.445418     2   102
84    82  O     -4.224214  -10.229221   -5.591392     1    76    86
85    83  O     -9.442067   -8.075615   -5.109249     1    78    98
86    84  O     -6.283300   -7.209615   -6.098030     1    97    99
87    85  H     -8.579522   -6.844983   -4.211507     2    73
88    86  H     -4.943141   -9.812499   -5.033314     2    82
89    87  H    -10.767196   -7.877835   -2.468280     2    74
90    88  H    -10.303777  -11.907503   -4.807144     2    93
91    89  H     -7.607594  -12.851639   -4.643844     2    92
92    90  H    -11.248985  -10.782680   -4.486668     2    93
93    91  O    -12.475586   -6.159671   -4.614858     1    95   103
94    92  O     -7.257733  -12.145165   -5.097001     1    89   105
95    93  O    -10.416500  -11.279165   -4.108220     1    88    90
96    94  H     -8.120278  -10.914533   -1.912243     2   100
97    95  H    -11.756659   -5.742949   -5.172936     2    91
98    96  H     -5.932604   -3.808285   -3.655470     2   101
99    97  H     -6.396023   -7.837953   -5.399106     2    84
100    98  H     -9.092206   -8.782089   -5.562406     2    83
101    99  H     -5.450815   -6.713130   -5.719582     2    84
102   100  O     -8.399164  -10.118529   -2.573608     1    94   104
103   101  O     -5.267117   -4.133035   -3.055751     1    80    96
104   102  O    -10.458250   -4.999035   -2.066970     1    79    81
105   103  H    -12.754472   -5.363667   -3.953493     2    91
106   104  H     -9.118091  -10.535251   -3.131686     2   100
107   105  H     -6.592246  -12.469915   -5.696720     2    92
108   106  H     -6.128827   -8.440247   -3.357856     2    75
109   107  H    -11.782544   -7.496111   -3.521156     2    74
110   108  H     -7.074035   -9.565070   -3.678332     2    75
111   109  O     -8.300636   -6.048979    0.532358     1   113   121
112   110  O    -11.432683   -8.202585    1.014501     1   123   143
113   111  O     -6.241550   -9.068585    0.025720     1   142   144
114   112  H     -3.945328   -9.433217   -2.170257     2   118
115   113  H     -7.581709   -6.465701    1.090436     2   109
116   114  H    -10.107554   -8.400365   -0.427030     2   119
117   115  H    -10.570973   -4.370697    1.316606     2   138
118   116  H     -4.917256   -3.426561    1.479906     2   137
119   117  H     -9.625765   -5.495520    1.637082     2   138
120   118  O     -4.224214  -10.229221   -1.508892     1   112   122
121   119  O     -9.442067   -8.075615   -1.026749     1   114   134
122   120  O     -6.283300   -7.209615   -2.015530     1   133   135
123   121  H     -8.579522   -6.844983   -0.129007     2   109
124   122  H     -4.943141   -9.812499   -0.950814     2   118
125   123  H    -10.767196   -7.877835    1.614220     2   110
126   124  H    -10.303777  -11.907503   -0.724644     2   129
127   125  H     -7.607594  -12.851639   -0.561344     2   128
128   126  H    -11.248985  -10.782680   -0.404168     2   129
129   127  O    -12.475586   -6.159671   -0.532358     1   131   139
130   128  O     -7.257733  -12.145165   -1.014501     1   125   141
131   129  O    -10.416500  -11.279165   -0.025720     1   124   126
132   130  H     -8.120278  -10.914533    2.170257     2   136
133   131  H    -11.756659   -5.742949   -1.090436     2   127
134   132  H     -5.932604   -3.808285    0.427030     2   137
135   133  H     -6.396023   -7.837953   -1.316606     2   120
136   134  H     -9.092206   -8.782089   -1.479906     2   119
137   135  H     -5.450815   -6.713130   -1.637082     2   120
138   136  O     -8.399164  -10.118529    1.508892     1   130   140
139   137  O     -5.267117   -4.133035    1.026749     1   116   132
140   138  O    -10.458250   -4.999035    2.015530     1   115   117
141   139  H    -12.754472   -5.363667    0.129007     2   127
142   140  H     -9.118091  -10.535251    0.950814     2   136
143   141  H     -6.592246  -12.469915   -1.614220     2   128
144   142  H     -6.128827   -8.440247    0.724644     2   111
145   143  H    -11.782544   -7.496111    0.561344     2   110
146   144  H     -7.074035   -9.565070    0.404168     2   111
147   145  O     -8.300636   -6.048979    4.614858     1   149   157
148   146  O    -11.432683   -8.202585    5.097001     1   159   179
149   147  O     -6.241550   -9.068585    4.108220     1   178   180
150   148  H     -3.945328   -9.433217    1.912243     2   154
151   149  H     -7.581709   -6.465701    5.172936     2   145
152   150  H    -10.107554   -8.400365    3.655470     2   155
153   151  H    -10.570973   -4.370697    5.399106     2   174
154   152  H     -4.917256   -3.426561    5.562406     2   173
155   153  H     -9.625765   -5.495520    5.719582     2   174
156   154  O     -4.224214  -10.229221    2.573608     1   148   158
157   155  O     -9.442067   -8.075615    3.055751     1   150   170
158   156  O     -6.283300   -7.209615    2.066970     1   169   171
159   157  H     -8.579522   -6.844983    3.953493     2   145
160   158  H     -4.943141   -9.812499    3.131686     2   154
161   159  H    -10.767196   -7.877835    5.696720     2   146
162   160  H    -10.303777  -11.907503    3.357856     2   165
163   161  H     -7.607594  -12.851639    3.521156     2   164
164   162  H    -11.248985  -10.782680    3.678332     2   165
165   163  O    -12.475586   -6.159671    3.550142     1   167   175
166   164  O     -7.257733  -12.145165    3.067999     1   161   177
167   165  O    -10.416500  -11.279165    4.056780     1   160   162
168   166  H     -8.120278  -10.914533    6.252757     2   172
169   167  H    -11.756659   -5.742949    2.992064     2   163
170   168  H     -5.932604   -3.808285    4.509530     2   173
171   169  H     -6.396023   -7.837953    2.765894     2   156
172   170  H     -9.092206   -8.782089    2.602594     2   155
173   171  H     -5.450815   -6.713130    2.445418     2   156
174   172  O     -8.399164  -10.118529    5.591392     1   166   176
175   173  O     -5.267117   -4.133035    5.109249     1   152   168
176   174  O    -10.458250   -4.999035    6.098030     1   151   153
177   175  H    -12.754472   -5.363667    4.211507     2   163
178   176  H     -9.118091  -10.535251    5.033314     2   172
179   177  H     -6.592246  -12.469915    2.468280     2   164
180   178  H     -6.128827   -8.440247    4.807144     2   147
181   179  H    -11.782544   -7.496111    4.643844     2   146
182   180  H     -7.074035   -9.565070    4.486668     2   147
183   181  O     -8.300636   -6.048979    8.697358     1   185   193
184   182  O    -11.432683   -8.202585    9.179501     1   195   215
185   183  O     -6.241550   -9.068585    8.190720     1   214   216
186   184  H     -3.945328   -9.433217    5.994743     2   190
187   185  H     -7.581709   -6.465701    9.255436     2   181
188   186  H    -10.107554   -8.400365    7.737970     2   191
189   187  H    -10.570973   -4.370697    9.481606     2   210
190   188  H     -4.917256   -3.426561    9.644906     2   209
191   189  H     -9.625765   -5.495520    9.802082     2   210
192   190  O     -4.224214  -10.229221    6.656108     1   184   194
193   191  O     -9.442067   -8.075615    7.138251     1   186   206
194   192  O     -6.283300   -7.209615    6.149470     1   205   207
195   193  H     -8.579522   -6.844983    8.035993     2   181
196   194  H     -4.943141   -9.812499    7.214186     2   190
197   195  H    -10.767196   -7.877835    9.779220     2   182
198   196  H    -10.303777  -11.907503    7.440356     2   201
199   197  H     -7.607594  -12.851639    7.603656     2   200
200   198  H    -11.248985  -10.782680    7.760832     2   201
201   199  O    -12.475586   -6.159671    7.632642     1   203   211
202   200  O     -7.257733  -12.145165    7.150499     1   197   213
203   201  O    -10.416500  -11.279165    8.139280     1   196   198
204   202  H     -8.120278  -10.914533   10.335257     2   208
205   203  H    -11.756659   -5.742949    7.074564     2   199
206   204  H     -5.932604   -3.808285    8.592030     2   209
207   205  H     -6.396023   -7.837953    6.848394     2   192
208   206  H     -9.092206   -8.782089    6.685094     2   191
209   207  H     -5.450815   -6.713130    6.527918     2   192
210   208  O     -8.399164  -10.118529    9.673892     1   202   212
211   209  O     -5.267117   -4.133035    9.191749     1   188   204
212   210  O    -10.458250   -4.999035   10.180530     1   187   189
213   211  H    -12.754472   -5.363667    8.294007     2   199
214   212  H     -9.118091  -10.535251    9.115814     2   208
215   213  H     -6.592246  -12.469915    6.550780     2   200
216   214  H     -6.128827   -8.440247    8.889644     2   183
217   215  H    -11.782544   -7.496111    8.726344     2   182
218   216  H     -7.074035   -9.565070    8.569168     2   183
219   217  O     -8.300636   -6.048979   12.779858     1   221   229
220   218  O    -11.432683   -8.202585   13.262001     1   231   251
221   219  O     -6.241550   -9.068585   12.273220     1   250   252
222   220  H     -3.945328   -9.433217   10.077243     2   226
223   221  H     -7.581709   -6.465701   13.337936     2   217
224   222  H    -10.107554   -8.400365   11.820470     2   227
225   223  H    -10.570973   -4.370697   13.564106     2   246
226   224  H     -4.917256   -3.426561   13.727406     2   245
227   225  H     -9.625765   -5.495520   13.884582     2   246
228   226  O     -4.224214  -10.229221   10.738608     1   220   230
229   227  O     -9.442067   -8.075615   11.220751     1   222   242
230   228  O     -6.283300   -7.209615   10.231970     1   241   243
231   229  H     -8.579522   -6.844983   12.118493     2   217
232   230  H     -4.943141   -9.812499   11.296686     2   226
233   231  H    -10.767196   -7.877835   13.861720     2   218
234   232  H    -10.303777  -11.907503   11.522856     2   237
235   233  H     -7.607594  -12.851639   11.686156     2   236
236   234  H    -11.248985  -10.782680   11.843332     2   237
237   235  O    -12.475586   -6.159671   11.715142     1   239   247
238   236  O     -7.257733  -12.145165   11.232999     1   233   249
239   237  O    -10.416500  -11.279165   12.221780     1   232   234
240   238  H     -8.120278  -10.914533   14.417757     2   244
241   239  H    -11.756659   -5.742949   11.157064     2   235
242   240  H     -5.932604   -3.808285   12.674530     2   245
243   241  H     -6.396023   -7.837953   10.930894     2   228
244   242  H     -9.092206   -8.782089   10.767594     2   227
245   243  H     -5.450815   -6.713130   10.610418     2   228
246   244  O     -8.399164  -10.118529   13.756392     1   238   248
247   245  O     -5.267117   -4.133035   13.274249     1   224   240
248   246  O    -10.458250   -4.999035   14.263030     1   223   225
249   247  H    -12.754472   -5.363667   12.376507     2   235
250   248  H     -9.118091  -10.535251   13.198314     2   244
251   249  H     -6.592246  -12.469915   10.633280     2   236
252   250  H     -6.128827   -8.440247   12.972144     2   219
253   251  H    -11.782544   -7.496111   12.808844     2   218
254   252  H     -7.074035   -9.565070   12.651668     2   219
255   253  O     -8.300636    2.090121   -7.632642     1   257   265
256   254  O    -11.432683   -0.063485   -7.150499     1   267   287
257   255  O     -6.241550   -0.929485   -8.139280     1   286   288
258   256  H     -3.945328   -1.294117  -10.335257     2   262
259   257  H     -7.581709    1.673399   -7.074564     2   253
260   258  H    -10.107554   -0.261265   -8.592030     2   263
261   259  H    -10.570973    3.768403   -6.848394     2   282
262   260  H     -4.917256    4.712539   -6.685094     2   281
263   261  H     -9.625765    2.643580   -6.527918     2   282
264   262  O     -4.224214   -2.090121   -9.673892     1   256   266
265   263  O     -9.442067    0.063485   -9.191749     1   258   278
266   264  O     -6.283300    0.929485  -10.180530     1   277   279
267   265  H     -8.579522    1.294117   -8.294007     2   253
268   266  H     -4.943141   -1.673399   -9.115814     2   262
269   267  H    -10.767196    0.261265   -6.550780     2   254
270   268  H    -10.303777   -3.768403   -8.889644     2   273
271   269  H     -7.607594   -4.712539   -8.726344     2   272
272   270  H    -11.248985   -2.643580   -8.569168     2   273
273   271  O    -12.475586    1.979429   -8.697358     1   275   283
274   272  O     -7.257733   -4.006065   -9.179501     1   269   285
275   273  O    -10.416500   -3.140065   -8.190720     1   268   270
276   274  H     -8.120278   -2.775433   -5.994743     2   280
277   275  H    -11.756659    2.396151   -9.255436     2   271
278   276  H     -5.932604    4.330815   -7.737970     2   281
279   277  H     -6.396023    0.301147   -9.481606     2   264
280   278  H     -9.092206   -0.642989   -9.644906     2   263
281   279  H     -5.450815    1.425970   -9.802082     2   264
282   280  O     -8.399164   -1.979429   -6.656108     1   274   284
283   281  O     -5.267117    4.006065   -7.138251     1   260   276
284   282  O    -10.458250    3.140065   -6.149470     1   259   261
285   283  H    -12.754472    2.775433   -8.035993     2   271
286   284  H     -9.118091   -2.396151   -7.214186     2   280
287   285  H     -6.592246   -4.330815   -9.779220     2   272
288   286  H     -6.128827   -0.301147   -7.440356     2   255
289   287  H    -11.782544    0.642989   -7.603656     2   254
290   288  H     -7.074035   -1.425970   -7.760832     2   255
291   289  O     -8.300636    2.090121   -3.550142     1   293   301
292   290  O    -11.432683   -0.063485   -3.067999     1   303   323
293   291  O     -6.241550   -0.929485   -4.056780     1   322   324
294   292  H     -3.945328   -1.294117   -6.252757     2   298
295   293  H     -7.581709    1.673399   -2.992064     2   289
296   294  H    -10.107554   -0.261265   -4.509530     2   299
297   295  H    -10.570973    3.768403   -2.765894     2   318
298   296  H     -4.917256    4.712539   -2.602594     2   317
299   297  H     -9.625765    2.643580   -2.445418     2   318
300   298  O     -4.224214   -2.090121   -5.591392     1   292   302
301   299  O     -9.442067    0.063485   -5.109249     1   294   314
302   300  O     -6.283300    0.929485   -6.098030     1   313   315
303   301  H     -8.579522    1.294117   -4.211507     2   289
304   302  H     -4.943141   -1.673399   -5.033314     2   298
305   303  H    -10.767196    0.261265   -2.468280     2   290
306   304  H    -10.303777   -3.768403   -4.807144     2   309
307   305  H     -7.607594   -4.712539   -4.643844     2   308
308   306  H    -11.248985   -2.643580   -4.486668     2   309
309   307  O    -12.475586    1.979429   -4.614858     1   311   319
310   308  O     -7.257733   -4.006065   -5.097001     1   305   321
311   309  O    -10.416500   -3.140065   -4.108220     1   304   306
312   310  H     -8.120278   -2.775433   -1.912243     2   316
313   311  H    -11.756659    2.396151   -5.172936     2   307
314   312  H     -5.932604    4.330815   -3.655470     2   317
315   313  H     -6.396023    0.301147   -5.399106     2   300
316   314  H     -9.092206   -0.642989   -5.562406     2   299
317   315  H     -5.450815    1.425970   -5.719582     2   300
318   316  O     -8.399164   -1.979429   -2.573608     1   310   320
319   317  O     -5.267117    4.006065   -3.055751     1   296   312
320   318  O    -10.458250    3.140065   -2.066970     1   295   297
321   319  H    -12.754472    2.775433   -3.953493     2   307
322   320  H     -9.118091   -2.396151   -3.131686     2   316
323   321  H     -6.592246   -4.330815   -5.696720     2   308
324   322  H     -6.128827   -0.301147   -3.357856     2   291
325   323  H    -11.782544    0.642989   -3.521156     2   290
326   324  H     -7.074035   -1.425970   -3.678332     2   291
327   325  O     -8.300636    2.090121    0.532358     1   329   337
328   326  O    -11.432683   -0.063485    1.014501     1   339   359
329   327  O     -6.241550   -0.929485    0.025720     1   358   360
330   328  H     -3.945328   -1.294117   -2.170257     2   334
331   329  H     -7.581709    1.673399    1.090436     2   325
332   330  H    -10.107554   -0.261265   -0.427030     2   335
333   331  H    -10.570973    3.768403    1.316606     2   354
334   332  H     -4.917256    4.712539    1.479906     2   353
335   333  H     -9.625765    2.643580    1.637082     2   354
336   334  O     -4.224214   -2.090121   -1.508892     1   328   338
337   335  O     -9.442067    0.063485   -1.026749     1   330   350
338   336  O     -6.283300    0.929485   -2.015530     1   349   351
339   337  H     -8.579522    1.294117   -0.129007     2   325
340   338  H     -4.943141   -1.673399   -0.950814     2   334
341   339  H    -10.767196    0.261265    1.614220     2   326
342   340  H    -10.303777   -3.768403   -0.724644     2   345
343   341  H     -7.607594   -4.712539   -0.561344     2   344
344   342  H    -11.248985   -2.643580   -0.404168     2   345
345   343  O    -12.475586    1.979429   -0.532358     1   347   355
346   344  O     -7.257733   -4.006065   -1.014501     1   341   357
347   345  O    -10.416500   -3.140065   -0.025720     1   340   342
348   346  H     -8.120278   -2.775433    2.170257     2   352
349   347  H    -11.756659    2.396151   -1.090436     2   343
350   348  H     -5.932604    4.330815    0.427030     2   353
351   349  H     -6.396023    0.301147   -1.316606     2   336
352   350  H     -9.092206   -0.642989   -1.479906     2   335
353   351  H     -5.450815    1.425970   -1.637082     2   336
354   352  O     -8.399164   -1.979429    1.508892     1   346   356
355   353  O     -5.267117    4.006065    1.026749     1   332   348
356   354  O    -10.458250    3.140065    2.015530     1   331   333
357   355  H    -12.754472    2.775433    0.129007     2   343
358   356  H     -9.118091   -2.396151    0.950814     2   352
359   357  H     -6.592246   -4.330815   -1.614220     2   344
360   358  H     -6.128827   -0.301147    0.724644     2   327
361   359  H    -11.782544    0.642989    0.561344     2   326
362   360  H     -7.074035   -1.425970    0.404168     2   327
363   361  O     -8.300636    2.090121    4.614858     1   365   373
364   362  O    -11.432683   -0.063485    5.097001     1   375   395
365   363  O     -6.241550   -0.929485    4.108220     1   394   396
366   364  H     -3.945328   -1.294117    1.912243     2   370
367   365  H     -7.581709    1.673399    5.172936     2   361
368   366  H    -10.107554   -0.261265    3.655470     2   371
369   367  H    -10.570973    3.768403    5.399106     2   390
370   368  H     -4.917256    4.712539    5.562406     2   389
371   369  H     -9.625765    2.643580    5.719582     2   390
372   370  O     -4.224214   -2.090121    2.573608     1   364   374
373   371  O     -9.442067    0.063485    3.055751     1   366   386
374   372  O     -6.283300    0.929485    2.066970     1   385   387
375   373  H     -8.579522    1.294117    3.953493     2   361
376   374  H     -4.943141   -1.673399    3.131686     2   370
377   375  H    -10.767196    0.261265    5.696720     2   362
378   376  H    -10.303777   -3.768403    3.357856     2   381
379   377  H     -7.607594   -4.712539    3.521156     2   380
380   378  H    -11.248985   -2.643580    3.678332     2   381
381   379  O    -12.475586    1.979429    3.550142     1   383   391
382   380  O     -7.257733   -4.006065    3.067999     1   377   393
383   381  O    -10.416500   -3.140065    4.056780     1   376   378
384   382  H     -8.120278   -2.775433    6.252757     2   388
385   383  H    -11.756659    2.396151    2.992064     2   379
386   384  H     -5.932604    4.330815    4.509530     2   389
387   385  H     -6.396023    0.301147    2.765894     2   372
388   386  H     -9.092206   -0.642989    2.602594     2   371
389   387  H     -5.450815    1.425970    2.445418     2   372
390   388  O     -8.399164   -1.979429    5.591392     1   382   392
391   389  O     -5.267117    4.006065    5.109249     1   368   384
392   390  O    -10.458250    3.140065    6.098030     1   367   369
393   391  H    -12.754472    2.775433    4.211507     2   379
394   392  H     -9.118091   -2.396151    5.033314     2   388
395   393  H     -6.592246   -4.330815    2.468280     2   380
396   394  H     -6.128827   -0.301147    4.807144     2   363
397   395  H    -11.782544    0.642989    4.643844     2   362
398   396  H     -7.074035   -1.425970    4.486668     2   363
399   397  O     -8.300636    2.090121    8.697358     1   401   409
400   398  O    -11.432683   -0.063485    9.179501     1   411   431
401   399  O     -6.241550   -0.929485    8.190720     1   430   432
402   400  H     -3.945328   -1.294117    5.994743     2   406
403   401  H     -7.581709    1.673399    9.255436     2   397
404   402  H    -10.107554   -0.261265    7.737970     2   407
405   403  H    -10.570973    3.768403    9.481606     2   426
406   404  H     -4.917256    4.712539    9.644906     2   425
407   405  H     -9.625765    2.643580    9.802082     2   426
408   406  O     -4.224214   -2.090121    6.656108     1   400   410
409   407  O     -9.442067    0.063485    7.138251     1   402   422
410   408  O     -6.283300    0.929485    6.149470     1   421   423
411   409  H     -8.579522    1.294117    8.035993     2   397
412   410  H     -4.943141   -1.673399    7.214186     2   406
413   411  H    -10.767196    0.261265    9.779220     2   398
414   412  H    -10.303777   -3.768403    7.440356     2   417
415   413  H     -7.607594   -4.712539    7.603656     2   416
416   414  H    -11.248985   -2.643580    7.760832     2   417
417   415  O    -12.475586    1.979429    7.632642     1   419   427
418   416  O     -7.257733   -4.006065    7.150499     1   413   429
419   417  O    -10.416500   -3.140065    8.139280     1   412   414
420   418  H     -8.120278   -2.775433   10.335257     2   424
421   419  H    -11.756659    2.396151    7.074564     2   415
422   420  H     -5.932604    4.330815    8.592030     2   425
423   421  H     -6.396023    0.301147    6.848394     2   408
424   422  H     -9.092206   -0.642989    6.685094     2   407
425   423  H     -5.450815    1.425970    6.527918     2   408
426   424  O     -8.399164   -1.979429    9.673892     1   418   428
427   425  O     -5.267117    4.006065    9.191749     1   404   420
428   426  O    -10.458250    3.140065   10.180530     1   403   405
429   427  H    -12.754472    2.775433    8.294007     2   415
430   428  H     -9.118091   -2.396151    9.115814     2   424
431   429  H     -6.592246   -4.330815    6.550780     2   416
432   430  H     -6.128827   -0.301147    8.889644     2   399
433   431  H    -11.782544    0.642989    8.726344     2   398
434   432  H     -7.074035   -1.425970    8.569168     2   399
435   433  O     -8.300636    2.090121   12.779858     1   437   445
436   434  O    -11.432683   -0.063485   13.262001     1   447   467
437   435  O     -6.241550   -0.929485   12.273220     1   466   468
438   436  H     -3.945328   -1.294117   10.077243     2   442
439   437  H     -7.581709    1.673399   13.337936     2   433
440   438  H    -10.107554   -0.261265   11.820470     2   443
441   439  H    -10.570973    3.768403   13.564106     2   462
442   440  H     -4.917256    4.712539   13.727406     2   461
443   441  H     -9.625765    2.643580   13.884582     2   462
444   442  O     -4.224214   -2.090121   10.738608     1   436   446
445   443  O     -9.442067    0.063485   11.220751     1   438   458
446   444  O     -6.283300    0.929485   10.231970     1   457   459
447   445  H     -8.579522    1.294117   12.118493     2   433
448   446  H     -4.943141   -1.673399   11.296686     2   442
449   447  H    -10.767196    0.261265   13.861720     2   434
450   448  H    -10.303777   -3.768403   11.522856     2   453
451   449  H     -7.607594   -4.712539   11.686156     2   452
452   450  H    -11.248985   -2.643580   11.843332     2   453
453   451  O    -12.475586    1.979429   11.715142     1   455   463
454   452  O     -7.257733   -4.006065   11.232999     1   449   465
455   453  O    -10.416500   -3.140065   12.221780     1   448   450
456   454  H     -8.120278   -2.775433   14.417757     2   460
457   455  H    -11.756659    2.396151   11.157064     2   451
458   456  H     -5.932604    4.330815   12.674530     2   461
459   457  H     -6.396023    0.301147   10.930894     2   444
460   458  H     -9.092206   -0.642989   10.767594     2   443
461   459  H     -5.450815    1.425970   10.610418     2   444
462   460  O     -8.399164   -1.979429   13.756392     1   454   464
463   461  O     -5.267117    4.006065   13.274249     1   440   456
464   462  O    -10.458250    3.140065   14.263030     1   439   441
465   463  H    -12.754472    2.775433   12.376507     2   451
466   464  H     -9.118091   -2.396151   13.198314     2   460
467   465  H     -6.592246   -4.330815   10.633280     2   452
468   466  H     -6.128827   -0.301147   12.972144     2   435
469   467  H    -11.782544    0.642989   12.808844     2   434
470   468  H     -7.074035   -1.425970   12.651668     2   435
471   469  O     -8.300636   10.229221   -7.632642     1   473   481
472   470  O    -11.432683    8.075615   -7.150499     1   483   503
473   471  O     -6.241550    7.209615   -8.139280     1   502   504
474   472  H     -3.945328    6.844983  -10.335257     2   478
475   473  H     -7.581709    9.812499   -7.074564     2   469
476   474  H    -10.107554    7.877835   -8.592030     2   479
477   475  H    -10.570973   11.907503   -6.848394     2   498
478   476  H     -4.917256   12.851639   -6.685094     2   497
479   477  H     -9.625765   10.782680   -6.527918     2   498
480   478  O     -4.224214    6.048979   -9.673892     1   472   482
481   479  O     -9.442067    8.202585   -9.191749     1   474   494
482   480  O     -6.283300    9.068585  -10.180530     1   493   495
483   481  H     -8.579522    9.433217   -8.294007     2   469
484   482  H     -4.943141    6.465701   -9.115814     2   478
485   483  H    -10.767196    8.400365   -6.550780     2   470
486   484  H    -10.303777    4.370697   -8.889644     2   489
487   485  H     -7.607594    3.426561   -8.726344     2   488
488   486  H    -11.248985    5.495520   -8.569168     2   489
489   487  O    -12.475586   10.118529   -8.697358     1   491   499
490   488  O     -7.257733    4.133035   -9.179501     1   485   501
491   489  O    -10.416500    4.999035   -8.190720     1   484   486
492   490  H     -8.120278    5.363667   -5.994743     2   496
493   491  H    -11.756659   10.535251   -9.255436     2   487
494   492  H     -5.932604   12.469915   -7.737970     2   497
495   493  H     -6.396023    8.440247   -9.481606     2   480
496   494  H     -9.092206    7.496111   -9.644906     2   479
497   495  H     -5.450815    9.565070   -9.802082     2   480
498   496  O     -8.399164    6.159671   -6.656108     1   490   500
499   497  O     -5.267117   12.145165   -7.138251     1   476   492
500   498  O    -10.458250   11.279165   -6.149470     1   475   477
501   499  H    -12.754472   10.914533   -8.035993     2   487
502   500  H     -9.118091    5.742949   -7.214186     2   496
503   501  H     -6.592246    3.808285   -9.779220     2   488
504   502  H     -6.128827    7.837953   -7.440356     2   471
505   503  H    -11.782544    8.782089   -7.603656     2   470
506   504  H     -7.074035    6.713130   -7.760832     2   471
507   505  O     -8.300636   10.229221   -3.550142     1   509   517
508   506  O    -11.432683    8.075615   -3.067999     1   519   539
509   507  O     -6.241550    7.209615   -4.056780     1   538   540
510   508  H     -3.945328    6.844983   -6.252757     2   514
511   509  H     -7.581709    9.812499   -2.992064     2   505
512   510  H    -10.107554    7.877835   -4.509530     2   515
513   511  H    -10.570973   11.907503   -2.765894     2   534
514   512  H     -4.917256   12.851639   -2.602594     2   533
515   513  H     -9.625765   10.782680   -2.445418     2   534
516   514  O     -4.224214    6.048979   -5.591392     1   508   518
517   515  O     -9.442067    8.202585   -5.109249     1   510   530
518   516  O     -6.283300    9.068585   -6.098030     1   529   531
519   517  H     -8.579522    9.433217   -4.211507     2   505
520   518  H     -4.943141    6.465701   -5.033314     2   514
521   519  H    -10.767196    8.400365   -2.468280     2   506
522   520  H    -10.303777    4.370697   -4.807144     2   525
523   521  H     -7.607594    3.426561   -4.643844     2   524
524   522  H    -11.248985    5.495520   -4.486668     2   525
525   523  O    -12.475586   10.118529   -4.614858     1   527   535
526   524  O     -7.257733    4.133035   -5.097001     1   521   537
527   525  O    -10.416500    4.999035   -4.108220     1   520   522
528   526  H     -8.120278    5.363667   -1.912243     2   532
529   527  H    -11.756659   10.535251   -5.172936     2   523
530   528  H     -5.932604   12.469915   -3.655470     2   533
531   529  H     -6.396023    8.440247   -5.399106     2   516
532   530  H     -9.092206    7.496111   -5.562406     2   515
533   531  H     -5.450815    9.565070   -5.719582     2   516
534   532  O     -8.399164    6.159671   -2.573608     1   526   536
535   533  O     -5.267117   12.145165   -3.055751     1   512   528
536   534  O    -10.458250   11.279165   -2.066970     1   511   513
537   535  H    -12.754472   10.914533   -3.953493     2   523
538   536  H     -9.118091    5.742949   -3.131686     2   532
539   537  H     -6.592246    3.808285   -5.696720     2   524
540   538  H     -6.128827    7.837953   -3.357856     2   507
541   539  H    -11.782544    8.782089   -3.521156     2   506
542   540  H     -7.074035    6.713130   -3.678332     2   507
543   541  O     -8.300636   10.229221    0.532358     1   545   553
544   542  O    -11.432683    8.075615    1.014501     1   555   575
545   543  O     -6.241550    7.209615    0.025720     1   574   576
546   544  H     -3.945328    6.844983   -2.170257     2   550
547   545  H     -7.581709    9.812499    1.090436     2   541
548   546  H    -10.107554    7.877835   -0.427030     2   551
549   547  H    -10.570973   11.907503    1.316606     2   570
550   548  H     -4.917256   12.851639    1.479906     2   569
551   549  H     -9.625765   10.782680    1.637082     2   570
552   550  O     -4.224214    6.048979   -1.508892     1   544   554
553   551  O     -9.442067    8.202585   -1.026749     1   546   566
554   552  O     -6.283300    9.068585   -2.015530     1   565   567
555   553  H     -8.579522    9.433217   -0.129007     2   541
556   554  H     -4.943141    6.465701   -0.950814     2   550
557   555  H    -10.767196    8.400365    1.614220     2   542
558   556  H    -10.303777    4.370697   -0.724644     2   561
559   557  H     -7.607594    3.426561   -0.561344     2   560
560   558  H    -11.248985    5.495520   -0.404168     2   561
561   559  O    -12.475586   10.118529   -0.532358     1   563   571
562   560  O     -7.257733    4.133035   -1.014501     1   557   573
563   561  O    -10.416500    4.999035   -0.025720     1   556   558
564   562  H     -8.120278    5.363667    2.170257     2   568
565   563  H    -11.756659   10.535251   -1.090436     2   559
566   564  H     -5.932604   12.469915    0.427030     2   569
567   565  H     -6.396023    8.440247   -1.316606     2   552
568   566  H     -9.092206    7.496111   -1.479906     2   551
569   567  H     -5.450815    9.565070   -1.637082     2   552
570   568  O     -8.399164    6.159671    1.508892     1   562   572
571   569  O     -5.267117   12.145165    1.026749     1   548   564
572   570  O    -10.458250   11.279165    2.015530     1   547   549
573   571  H    -12.754472   10.914533    0.129007     2   559
574   572  H     -9.118091    5.742949    0.950814     2   568
575   573  H     -6.592246    3.808285   -1.614220     2   560
576   574  H     -6.128827    7.837953    0.724644     2   543
577   575  H    -11.782544    8.782089    0.561344     2   542
578   576  H     -7.074035    6.713130    0.404168     2   543
579   577  O     -8.300636   10.229221    4.614858     1   581   589
580   578  O    -11.432683    8.075615    5.097001     1   591   611
581   579  O     -6.241550    7.209615    4.108220     1   610   612
582   580  H     -3.945328    6.844983    1.912243     2   586
583   581  H     -7.581709    9.812499    5.172936     2   577
584   582  H    -10.107554    7.877835    3.655470     2   587
585   583  H    -10.570973   11.907503    5.399106     2   606
586   584  H     -4.917256   12.851639    5.562406     2   605
587   585  H     -9.625765   10.782680    5.719582     2   606
588   586  O     -4.224214    6.048979    2.573608     1   580   590
589   587  O     -9.442067    8.202585    3.055751     1   582   602
590   588  O     -6.283300    9.068585    2.066970     1   601   603
591   589  H     -8.579522    9.433217    3.953493     2   577
592   590  H     -4.943141    6.465701    3.131686     2   586
593   591  H    -10.767196    8.400365    5.696720     2   578
594   592  H    -10.303777    4.370697    3.357856     2   597
595   593  H     -7.607594    3.426561    3.521156     2   596
596   594  H    -11.248985    5.495520    3.678332     2   597
597   595  O    -12.475586   10.118529    3.550142     1   599   607
598   596  O     -7.257733    4.133035    3.067999     1   593   609
599   597  O    -10.416500    4.999035    4.056780     1   592   594
600   598  H     -8.120278    5.363667    6.252757     2   604
601   599  H    -11.756659   10.535251    2.992064     2   595
602   600  H     -5.932604   12.469915    4.509530     2   605
603   601  H     -6.396023    8.440247    2.765894     2   588
604   602  H     -9.092206    7.496111    2.602594     2   587
605   603  H     -5.450815    9.565070    2.445418     2   588
606   604  O     -8.399164    6.159671    5.591392     1   598   608
607   605  O     -5.267117   12.145165    5.109249     1   584   600
608   606  O    -10.458250   11.279165    6.098030     1   583   585
609   607  H    -12.754472   10.914533    4.211507     2   595
610   608  H     -9.118091    5.742949    5.033314     2   604
611   609  H     -6.592246    3.808285    2.468280     2   596
612   610  H     -6.128827    7.837953    4.807144     2   579
613   611  H    -11.782544    8.782089    4.643844     2   578
614   612  H     -7.074035    6.713130    4.486668     2   579
615   613  O     -8.300636   10.229221    8.697358     1   617   625
616   614  O    -11.432683    8.075615    9.179501     1   627   647
617   615  O     -6.241550    7.209615    8.190720     1   646   648
618   616  H     -3.945328    6.844983    5.994743     2   622
619   617  H     -7.581709    9.812499    9.255436     2   613
620   618  H    -10.107554    7.877835    7.737970     2   623
621   619  H    -10.570973   11.907503    9.481606     2   642
622   620  H     -4.917256   12.851639    9.644906     2   641
623   621  H     -9.625765   10.782680    9.802082     2   642
624   622  O     -4.224214    6.048979    6.656108     1   616   626
625   623  O     -9.442067    8.202585    7.138251     1   618   638
626   624  O     -6.283300    9.068585    6.149470     1   637   639
627   625  H     -8.579522    9.433217    8.035993     2   613
628   626  H     -4.943141    6.465701    7.214186     2   622
629   627  H    -10.767196    8.400365    9.779220     2   614
630   628  H    -10.303777    4.370697    7.440356     2   633
631   629  H     -7.607594    3.426561    7.603656     2   632
632   630  H    -11.248985    5.495520    7.760832     2   633
633   631  O    -12.475586   10.118529    7.632642     1   635   643
634   632  O     -7.257733    4.133035    7.150499     1   629   645
635   633  O    -10.416500    4.999035    8.139280     1   628   630
636   634  H     -8.120278    5.363667   10.335257     2   640
637   635  H    -11.756659   10.535251    7.074564     2   631
638   636  H     -5.932604   12.469915    8.592030     2   641
639   637  H     -6.396023    8.440247    6.848394     2   624
640   638  H     -9.092206    7.496111    6.685094     2   623
641   639  H     -5.450815    9.565070    6.527918     2   624
642   640  O     -8.399164    6.159671    9.673892     1   634   644
643   641  O     -5.267117   12.145165    9.191749     1   620   636
644   642  O    -10.458250   11.279165   10.180530     1   619   621
645   643  H    -12.754472   10.914533    8.294007     2   631
646   644  H     -9.118091    5.742949    9.115814     2   640
647   645  H     -6.592246    3.808285    6.550780     2   632
648   646  H     -6.128827    7.837953    8.889644     2   615
649   647  H    -11.782544    8.782089    8.726344     2   614
650   648  H     -7.074035    6.713130    8.569168     2   615
651   649  O     -8.300636   10.229221   12.779858     1   653   661
652   650  O    -11.432683    8.075615   13.262001     1   663   683
653   651  O     -6.241550    7.209615   12.273220     1   682   684
654   652  H     -3.945328    6.844983   10.077243     2   658
655   653  H     -7.581709    9.812499   13.337936     2   649
656   654  H    -10.107554    7.877835   11.820470     2   659
657   655  H    -10.570973   11.907503   13.564106     2   678
658   656  H     -4.917256   12.851639   13.727406     2   677
659   657  H     -9.625765   10.782680   13.884582     2   678
660   658  O     -4.224214    6.048979   10.738608     1   652   662
661   659  O     -9.442067    8.202585   11.220751     1   654   674
662   660  O     -6.283300    9.068585   10.231970     1   673   675
663   661  H     -8.579522    9.433217   12.118493     2   649
664   662  H     -4.943141    6.465701   11.296686     2   658
665   663  H    -10.767196    8.400365   13.861720     2   650
666   664  H    -10.303777    4.370697   11.522856     2   669
667   665  H     -7.607594    3.426561   11.686156     2   668
668   666  H    -11.248985    5.495520   11.843332     2   669
669   667  O    -12.475586   10.118529   11.715142     1   671   679
670   668  O     -7.257733    4.133035   11.232999     1   665   681
671   669  O    -10.416500    4.999035   12.221780     1   664   666
672   670  H     -8.120278    5.363667   14.417757     2   676
673   671  H    -11.756659   10.535251   11.157064     2   667
674   672  H     -5.932604   12.469915   12.674530     2   677
675   673  H     -6.396023    8.440247   10.930894     2   660
676   674  H     -9.092206    7.496111   10.767594     2   659
677   675  H     -5.450815    9.565070   10.610418     2   660
678   676  O     -8.399164    6.159671   13.756392     1   670   680
679   677  O     -5.267117   12.145165   13.274249     1   656   672
680   678  O    -10.458250   11.279165   14.263030     1   655   657
681   679  H    -12.754472   10.914533   12.376507     2   667
682   680  H     -9.118091    5.742949   13.198314     2   676
683   681  H     -6.592246    3.808285   10.633280     2   668
684   682  H     -6.128827    7.837953   12.972144     2   651
685   683  H    -11.782544    8.782089   12.808844     2   650
686   684  H     -7.074035    6.713130   12.651668     2   651
687   685  O      0.049264   -6.048979   -7.632642     1   689   697
688   686  O     -3.082783   -8.202585   -7.150499     1   699   719
689   687  O      2.108350   -9.068585   -8.139280     1   718   720
690   688  H      4.404572   -9.433217  -10.335257     2   694
691   689  H      0.768191   -6.465701   -7.074564     2   685
692   690  H     -1.757654   -8.400365   -8.592030     2   695
693   691  H     -2.221073   -4.370697   -6.848394     2   714
694   692  H      3.432644   -3.426561   -6.685094     2   713
695   693  H     -1.275865   -5.495520   -6.527918     2   714
696   694  O      4.125686  -10.229221   -9.673892     1   688   698
697   695  O     -1.092167   -8.075615   -9.191749     1   690   710
698   696  O      2.066600   -7.209615  -10.180530     1   709   711
699   697  H     -0.229622   -6.844983   -8.294007     2   685
700   698  H      3.406759   -9.812499   -9.115814     2   694
701   699  H     -2.417296   -7.877835   -6.550780     2   686
702   700  H     -1.953877  -11.907503   -8.889644     2   705
703   701  H      0.742306  -12.851639   -8.726344     2   704
704   702  H     -2.899085  -10.782680   -8.569168     2   705
705   703  O     -4.125686   -6.159671   -8.697358     1   707   715
706   704  O      1.092167  -12.145165   -9.179501     1   701   717
707   705  O     -2.066600  -11.279165   -8.190720     1   700   702
708   706  H      0.229622  -10.914533   -5.994743     2   712
709   707  H     -3.406759   -5.742949   -9.255436     2   703
710   708  H      2.417296   -3.808285   -7.737970     2   713
711   709  H      1.953877   -7.837953   -9.481606     2   696
712   710  H     -0.742306   -8.782089   -9.644906     2   695
713   711  H      2.899085   -6.713130   -9.802082     2   696
714   712  O     -0.049264  -10.118529   -6.656108     1   706   716
715   713  O      3.082783   -4.133035   -7.138251     1   692   708
716   714  O     -2.108350   -4.999035   -6.149470     1   691   693
717   715  H     -4.404572   -5.363667   -8.035993     2   703
718   716  H     -0.768191  -10.535251   -7.214186     2   712
719   717  H      1.757654  -12.469915   -9.779220     2   704
720   718  H      2.221073   -8.440247   -7.440356     2   687
721   719  H     -3.432644   -7.496111   -7.603656     2   686
722   720  H      1.275865   -9.565070   -7.760832     2   687
723   721  O      0.049264   -6.048979   -3.550142     1   725   733
724   722  O     -3.082783   -8.202585   -3.067999     1   735   755
725   723  O      2.108350   -9.068585   -4.056780     1   754   756
726   724  H      4.404572   -9.433217   -6.252757     2   730
727   725  H      0.768191   -6.465701   -2.992064     2   721
728   726  H     -1.757654   -8.400365   -4.509530     2   731
729   727  H     -2.221073   -4.370697   -2.765894     2   750
730   728  H      3.432644   -3.426561   -2.602594     2   749
731   729  H     -1.275865   -5.495520   -2.445418     2   750
732   730  O      4.125686  -10.229221   -5.591392     1   724   734
733   731  O     -1.092167   -8.075615   -5.109249     1   726   746
734   732  O      2.066600   -7.209615   -6.098030     1   745   747
735   733  H     -0.229622   -6.844983   -4.211507     2   721
736   734  H      3.406759   -9.812499   -5.033314     2   730
737   735  H     -2.417296   -7.877835   -2.468280     2   722
738   736  H     -1.953877  -11.907503   -4.807144     2   741
739   737  H      0.742306  -12.851639   -4.643844     2   740
740   738  H     -2.899085  -10.782680   -4.486668     2   741
741   739  O     -4.125686   -6.159671   -4.614858     1   743   751
742   740  O      1.092167  -12.145165   -5.097001     1   737   753
743   741  O     -2.066600  -11.279165   -4.108220     1   736   738
744   742  H      0.229622  -10.914533   -1.912243     2   748
745   743  H     -3.406759   -5.742949   -5.172936     2   739
746   744  H      2.417296   -3.808285   -3.655470     2   749
747   745  H      1.953877   -7.837953   -5.399106     2   732
748   746  H     -0.742306   -8.782089   -5.562406     2   731
749   747  H      2.899085   -6.713130   -5.719582     2   732
750   748  O     -0.049264  -10.118529   -2.573608     1   742   752
751   749  O      3.082783   -4.133035   -3.055751     1   728   744
752   750  O     -2.108350   -4.999035   -2.066970     1   727   729
753   751  H     -4.404572   -5.363667   -3.953493     2   739
754   752  H     -0.768191  -10.535251   -3.131686     2   748
755   753  H      1.757654  -12.469915   -5.696720     2   740
756   754  H      2.221073   -8.440247   -3.357856     2   723
757   755  H     -3.432644   -7.496111   -3.521156     2   722
758   756  H      1.275865   -9.565070   -3.678332     2   723
759   757  O      0.049264   -6.048979    0.532358     1   761   769
760   758  O     -3.082783   -8.202585    1.014501     1   771   791
761   759  O      2.108350   -9.068585    0.025720     1   790   792
762   760  H      4.404572   -9.433217   -2.170257     2   766
763   761  H      0.768191   -6.465701    1.090436     2   757
764   762  H     -1.757654   -8.400365   -0.427030     2   767
765   763  H     -2.221073   -4.370697    1.316606     2   786
766   764  H      3.432644   -3.426561    1.479906     2   785
767   765  H     -1.275865   -5.495520    1.637082     2   786
768   766  O      4.125686  -10.229221   -1.508892     1   760   770
769   767  O     -1.092167   -8.075615   -1.026749     1   762   782
770   768  O      2.066600   -7.209615   -2.015530     1   781   783
771   769  H     -0.229622   -6.844983   -0.129007     2   757
772   770  H      3.406759   -9.812499   -0.950814     2   766
773   771  H     -2.417296   -7.877835    1.614220     2   758
774   772  H     -1.953877  -11.907503   -0.724644     2   777
775   773  H      0.742306  -12.851639   -0.561344     2   776
776   774  H     -2.899085  -10.782680   -0.404168     2   777
777   775  O     -4.125686   -6.159671   -0.532358     1   779   787
778   776  O      1.092167  -12.145165   -1.014501     1   773   789
779   777  O     -2.066600  -11.279165   -0.025720     1   772   774
780   778  H      0.229622  -10.914533    2.170257     2   784
781   779  H     -3.406759   -5.742949   -1.090436     2   775
782   780  H      2.417296   -3.808285    0.427030     2   785
783   781  H      1.953877   -7.837953   -1.316606     2   768
784   782  H     -0.742306   -8.782089   -1.479906     2   767
785   783  H      2.899085   -6.713130   -1.637082     2   768
786   784  O     -0.049264  -10.118529    1.508892     1   778   788
787   785  O      3.082783   -4.133035    1.026749     1   764   780
788   786  O     -2.108350   -4.999035    2.015530     1   763   765
789   787  H     -4.404572   -5.363667    0.129007     2   775
790   788  H     -0.768191  -10.535251    0.950814     2   784
791   789  H      1.757654  -12.469915   -1.614220     2   776
792   790  H      2.221073   -8.440247    0.724644     2   759
793   791  H     -3.432644   -7.496111    0.561344     2   758
794   792  H      1.275865   -9.565070    0.404168     2   759
795   793  O      0.049264   -6.048979    4.614858     1   797   805
796   794  O     -3.082783   -8.202585    5.097001     1   807   827
797   795  O      2.108350   -9.068585    4.108220     1   826   828
798   796  H      4.404572   -9.433217    1.912243     2   802
799   797  H      0.768191   -6.465701    5.172936     2   793
800   798  H     -1.757654   -8.400365    3.655470     2   803
801   799  H     -2.221073   -4.370697    5.399106     2   822
802   800  H      3.432644   -3.426561    5.562406     2   821
803   801  H     -1.275865   -5.495520    5.719582     2   822
804   802  O      4.125686  -10.229221    2.573608     1   796   806
805   803  O     -1.092167   -8.075615    3.055751     1   798   818
806   804  O      2.066600   -7.209615    2.066970     1   817   819
807   805  H     -0.229622   -6.844983    3.953493     2   793
808   806  H      3.406759   -9.812499    3.131686     2   802
809   807  H     -2.417296   -7.877835    5.696720     2   794
810   808  H     -1.953877  -11.907503    3.357856     2   813
811   809  H      0.742306  -12.851639    3.521156     2   812
812   810  H     -2.899085  -10.782680    3.678332     2   813
813   811  O     -4.125686   -6.159671    3.550142     1   815   823
814   812  O      1.092167  -12.145165    3.067999     1   809   825
815   813  O     -2.066600  -11.279165    4.056780     1   808   810
816   814  H      0.229622  -10.914533    6.252757     2   820
817   815  H     -3.406759   -5.742949    2.992064     2   811
818   816  H      2.417296   -3.808285    4.509530     2   821
819   817  H      1.953877   -7.837953    2.765894     2   804
820   818  H     -0.742306   -8.782089    2.602594     2   803
821   819  H      2.899085   -6.713130    2.445418     2   804
822   820  O     -0.049264  -10.118529    5.591392     1   814   824
823   821  O      3.082783   -4.133035    5.109249     1   800   816
824   822  O     -2.108350   -4.999035    6.098030     1   799   801
825   823  H     -4.404572   -5.363667    4.211507     2   811
826   824  H     -0.768191  -10.535251    5.033314     2   820
827   825  H      1.757654  -12.469915    2.468280     2   812
828   826  H      2.221073   -8.440247    4.807144     2   795
829   827  H     -3.432644   -7.496111    4.643844     2   794
830   828  H      1.275865   -9.565070    4.486668     2   795
831   829  O      0.049264   -6.048979    8.697358     1   833   841
832   830  O     -3.082783   -8.202585    9.179501     1   843   863
833   831  O      2.108350   -9.068585    8.190720     1   862   864
834   832  H      4.404572   -9.433217    5.994743     2   838
835   833  H      0.768191   -6.465701    9.255436     2   829
836   834  H     -1.757654   -8.400365    7.737970     2   839
837   835  H     -2.221073   -4.370697    9.481606     2   858
838   836  H      3.432644   -3.426561    9.644906     2   857
839   837  H     -1.275865   -5.495520    9.802082     2   858
840   838  O      4.125686  -10.229221    6.656108     1   832   842
841   839  O     -1.092167   -8.075615    7.138251     1   834   854
842   840  O      2.066600   -7.209615    6.149470     1   853   855
843   841  H     -0.229622   -6.844983    8.035993     2   829
844   842  H      3.406759   -9.812499    7.214186     2   838
845   843  H     -2.417296   -7.877835    9.779220     2   830
846   844  H     -1.953877  -11.907503    7.440356     2   849
847   845  H      0.742306  -12.851639    7.603656     2   848
848   846  H     -2.899085  -10.782680    7.760832     2   849
849   847  O     -4.125686   -6.159671    7.632642     1   851   859
850   848  O      1.092167  -12.145165    7.150499     1   845   861
851   849  O     -2.066600  -11.279165    8.139280     1   844   846
852   850  H      0.229622  -10.914533   10.335257     2   856
853   851  H     -3.406759   -5.742949    7.074564     2   847
854   852  H      2.417296   -3.808285    8.592030     2   857
855   853  H      1.953877   -7.837953    6.848394     2   840
856   854  H     -0.742306   -8.782089    6.685094     2   839
857   855  H      2.899085   -6.713130    6.527918     2   840
858   856  O     -0.049264  -10.118529    9.673892     1   850   860
859   857  O      3.082783   -4.133035    9.191749     1   836   852
860   858  O     -2.108350   -4.999035   10.180530     1   835   837
861   859  H     -4.404572   -5.363667    8.294007     2   847
862   860  H     -0.768191  -10.535251    9.115814     2   856
863   861  H      1.757654  -12.469915    6.550780     2   848
864   862  H      2.221073   -8.440247    8.889644     2   831
865   863  H     -3.432644   -7.496111    8.726344     2   830
866   864  H      1.275865   -9.565070    8.569168     2   831
867   865  O      0.049264   -6.048979   12.779858     1   869   877
868   866  O     -3.082783   -8.202585   13.262001     1   879   899
869   867  O      2.108350   -9.068585   12.273220     1   898   900
870   868  H      4.404572   -9.433217   10.077243     2   874
871   869  H      0.768191   -6.465701   13.337936     2   865
872   870  H     -1.757654   -8.400365   11.820470     2   875
873   871  H     -2.221073   -4.370697   13.564106     2   894
874   872  H      3.432644   -3.426561   13.727406     2   893
875   873  H     -1.275865   -5.495520   13.884582     2   894
876   874  O      4.125686  -10.229221   10.738608     1   868   878
877   875  O     -1.092167   -8.075615   11.220751     1   870   890
878   876  O      2.066600   -7.209615   10.231970     1   889   891
879   877  H     -0.229622   -6.844983   12.118493     2   865
880   878  H      3.406759   -9.812499   11.296686     2   874
881   879  H     -2.417296   -7.877835   13.861720     2   866
882   880  H     -1.953877  -11.907503   11.522856     2   885
883   881  H      0.742306  -12.851639   11.686156     2   884
884   882  H     -2.899085  -10.782680   11.843332     2   885
885   883  O     -4.125686   -6.159671   11.715142     1   887   895
886   884  O      1.092167  -12.145165   11.232999     1   881   897
887   885  O     -2.066600  -11.279165   12.221780     1   880   882
888   886  H      0.229622  -10.914533   14.417757     2   892
889   887  H     -3.406759   -5.742949   11.157064     2   883
890   888  H      2.417296   -3.808285   12.674530     2   893
891   889  H      1.953877   -7.837953   10.930894     2   876
892   890  H     -0.742306   -8.782089   10.767594     2   875
893   891  H      2.899085   -6.713130   10.610418     2   876
894   892  O     -0.049264  -10.118529   13.756392     1   886   896
895   893  O      3.082783   -4.133035   13.274249     1   872   888
896   894  O     -2.108350   -4.999035   14.263030     1   871   873
897   895  H     -4.404572   -5.363667   12.376507     2   883
898   896  H     -0.768191  -10.535251   13.198314     2   892
899   897  H      1.757654  -12.469915   10.633280     2   884
900   898  H      2.221073   -8.440247   12.972144     2   867
901   899  H     -3.432644   -7.496111   12.808844     2   866
902   900  H      1.275865   -9.565070   12.651668     2   867
903   901  O      0.049264    2.090121   -7.632642     1   905   913
904   902  O     -3.082783   -0.063485   -7.150499     1   915   935
905   903  O      2.108350   -0.929485   -8.139280     1   934   936
906   904  H      4.404572   -1.294117  -10.335257     2   910
907   905  H      0.768191    1.673399   -7.074564     2   901
908   906  H     -1.757654   -0.261265   -8.592030     2   911
909   907  H     -2.221073    3.768403   -6.848394     2   930
910   908  H      3.432644    4.712539   -6.685094     2   929
911   909  H     -1.275865    2.643580   -6.527918     2   930
912   910  O      4.125686   -2.090121   -9.673892     1   904   914
913   911  O     -1.092167    0.063485   -9.191749     1   906   926
914   912  O      2.066600    0.929485  -10.180530     1   925   927
915   913  H     -0.229622    1.294117   -8.294007     2   901
916   914  H      3.406759   -1.673399   -9.115814     2   910
917   915  H     -2.417296    0.261265   -6.550780     2   902
918   916  H     -1.953877   -3.768403   -8.889644     2   921
919   917  H      0.742306   -4.712539   -8.726344     2   920
920   918  H     -2.899085   -2.643580   -8.569168     2   921
921   919  O     -4.125686    1.979429   -8.697358     1   923   931
922   920  O      1.092167   -4.006065   -9.179501     1   917   933
923   921  O     -2.066600   -3.140065   -8.190720     1   916   918
924   922  H      0.229622   -2.775433   -5.994743     2   928
925   923  H     -3.406759    2.396151   -9.255436     2   919
926   924  H      2.417296    4.330815   -7.737970     2   929
927   925  H      1.953877    0.301147   -9.481606     2   912
928   926  H     -0.742306   -0.642989   -9.644906     2   911
929   927  H      2.899085    1.425970   -9.802082     2   912
930   928  O     -0.049264   -1.979429   -6.656108     1   922   932
931   929  O      3.082783    4.006065   -7.138251     1   908   924
932   930  O     -2.108350    3.140065   -6.149470     1   907   909
933   931  H     -4.404572    2.775433   -8.035993     2   919
934   932  H     -0.768191   -2.396151   -7.214186     2   928
935   933  H      1.757654   -4.330815   -9.779220     2   920
936   934  H      2.221073   -0.301147   -7.440356     2   903
937   935  H     -3.432644    0.642989   -7.603656     2   902
938   936  H      1.275865   -1.425970   -7.760832     2   903
939   937  O      0.049264    2.090121   -3.550142     1   941   949
940   938  O     -3.082783   -0.063485   -3.067999     1   951   971
941   939  O      2.108350   -0.929485   -4.056780     1   970   972
942   940  H      4.404572   -1.294117   -6.252757     2   946
943   941  H      0.768191    1.673399   -2.992064     2   937
944   942  H     -1.757654   -0.261265   -4.509530     2   947
945   943  H     -2.221073    3.768403   -2.765894     2   966
946   944  H      3.432644    4.712539   -2.602594     2   965
947   945  H     -1.275865    2.643580   -2.445418     2   966
948   946  O      4.125686   -2.090121   -5.591392     1   940   950
949   947  O     -1.092167    0.063485   -5.109249     1   942   962
950   948  O      2.066600    0.929485   -6.098030     1   961   963
951   949  H     -0.229622    1.294117   -4.211507     2   937
952   950  H      3.406759   -1.673399   -5.033314     2   946
953   951  H     -2.417296    0.261265   -2.468280     2   938
954   952  H     -1.953877   -3.768403   -4.807144     2   957
955   953  H      0.742306   -4.712539   -4.643844     2   956
956   954  H     -2.899085   -2.643580   -4.486668     2   957
957   955  O     -4.125686    1.979429   -4.614858     1   959   967
958   956  O      1.092167   -4.006065   -5.097001     1   953   969
959   957  O     -2.066600   -3.140065   -4.108220     1   952   954
960   958  H      0.229622   -2.775433   -1.912243     2   964
961   959  H     -3.406759    2.396151   -5.172936     2   955
962   960  H      2.417296    4.330815   -3.655470     2   965
963   961  H      1.953877    0.301147   -5.399106     2   948
964   962  H     -0.742306   -0.642989   -5.562406     2   947
965   963  H      2.899085    1.425970   -5.719582     2   948
966   964  O     -0.049264   -1.979429   -2.573608     1   958   968
967   965  O      3.082783    4.006065   -3.055751     1   944   960
968   966  O     -2.108350    3.140065   -2.066970     1   943   945
969   967  H     -4.404572    2.775433   -3.953493     2   955
970   968  H     -0.768191   -2.396151   -3.131686     2   964
971   969  H      1.757654   -4.330815   -5.696720     2   956
972   970  H      2.221073   -0.301147   -3.357856     2   939
973   971  H     -3.432644    0.642989   -3.521156     2   938
974   972  H      1.275865   -1.425970   -3.678332     2   939
975   973  O      0.049264    2.090121    4.614858     1   977   985
976   974  O     -3.082783   -0.063485    5.097001     1   987  1007
977   975  O      2.108350   -0.929485    4.108220     1  1006  1008
978   976  H      4.404572   -1.294117    1.912243     2   982
979   977  H      0.768191    1.673399    5.172936     2   973
980   978  H     -1.757654   -0.261265    3.655470     2   983
981   979  H     -2.221073    3.768403    5.399106     2  1002
982   980  H      3.432644    4.712539    5.562406     2  1001
983   981  H     -1.275865    2.643580    5.719582     2  1002
984   982  O      4.125686   -2.090121    2.573608     1   976   986
985   983  O     -1.092167    0.063485    3.055751     1   978   998
986   984  O      2.066600    0.929485    2.066970     1   997   999
987   985  H     -0.229622    1.294117    3.953493     2   973
988   986  H      3.406759   -1.673399    3.131686     2   982
989   987  H     -2.417296    0.261265    5.696720     2   974
990   988  H     -1.953877   -3.768403    3.357856     2   993
991   989  H      0.742306   -4.712539    3.521156     2   992
992   990  H     -2.899085   -2.643580    3.678332     2   993
993   991  O     -4.125686    1.979429    3.550142     1   995  1003
994   992  O      1.092167   -4.006065    3.067999     1   989  1005
995   993  O     -2.066600   -3.140065    4.056780     1   988   990
996   994  H      0.229622   -2.775433    6.252757     2  1000
997   995  H     -3.406759    2.396151    2.992064     2   991
998   996  H      2.417296    4.330815    4.509530     2  1001
999   997  H      1.953877    0.301147    2.765894     2   984
1000   998  H     -0.742306   -0.642989    2.602594     2   983
1001   999  H      2.899085    1.425970    2.445418     2   984
1002  1000  O     -0.049264   -1.979429    5.591392     1   994  1004
1003  1001  O      3.082783    4.006065    5.109249     1   980   996
1004  1002  O     -2.108350    3.140065    6.098030     1   979   981
1005  1003  H     -4.404572    2.775433    4.211507     2   991
1006  1004  H     -0.768191   -2.396151    5.033314     2  1000
1007  1005  H      1.757654   -4.330815    2.468280     2   992
1008  1006  H      2.221073   -0.301147    4.807144     2   975
1009  1007  H     -3.432644    0.642989    4.643844     2   974
1010  1008  H      1.275865   -1.425970    4.486668     2   975
1011  1009  O      0.049264    2.090121    8.697358     1  1013  1021
1012  1010  O     -3.082783   -0.063485    9.179501     1  1023  1043
1013  1011  O      2.108350   -0.929485    8.190720     1  1042  1044
1014  1012  H      4.404572   -1.294117    5.994743     2  1018
1015  1013  H      0.768191    1.673399    9.255436     2  1009
1016  1014  H     -1.757654   -0.261265    7.737970     2  1019
1017  1015  H     -2.221073    3.768403    9.481606     2  1038
1018  1016  H      3.432644    4.712539    9.644906     2  1037
1019  1017  H     -1.275865    2.643580    9.802082     2  1038
1020  1018  O      4.125686   -2.090121    6.656108     1  1012  1022
1021  1019  O     -1.092167    0.063485    7.138251     1  1014  1034
1022  1020  O      2.066600    0.929485    6.149470     1  1033  1035
1023  1021  H     -0.229622    1.294117    8.035993     2  1009
1024  1022  H      3.406759   -1.673399    7.214186     2  1018
1025  1023  H     -2.417296    0.261265    9.779220     2  1010
1026  1024  H     -1.953877   -3.768403    7.440356     2  1029
1027  1025  H      0.742306   -4.712539    7.603656     2  1028
1028  1026  H     -2.899085   -2.643580    7.760832     2  1029
1029  1027  O     -4.125686    1.979429    7.632642     1  1031  1039
1030  1028  O      1.092167   -4.006065    7.150499     1  1025  1041
1031  1029  O     -2.066600   -3.140065    8.139280     1  1024  1026
1032  1030  H      0.229622   -2.775433   10.335257     2  1036
1033  1031  H     -3.406759    2.396151    7.074564     2  1027
1034  1032  H      2.417296    4.330815    8.592030     2  1037
1035  1033  H      1.953877    0.301147    6.848394     2  1020
1036  1034  H     -0.742306   -0.642989    6.685094     2  1019
1037  1035  H      2.899085    1.425970    6.527918     2  1020
1038  1036  O     -0.049264   -1.979429    9.673892     1  1030  1040
1039  1037  O      3.082783    4.006065    9.191749     1  1016  1032
1040  1038  O     -2.108350    3.140065   10.180530     1  1015  1017
1041  1039  H     -4.404572    2.775433    8.294007     2  1027
1042  1040  H     -0.768191   -2.396151    9.115814     2  1036
1043  1041  H      1.757654   -4.330815    6.550780     2  1028
1044  1042  H      2.221073   -0.301147    8.889644     2  1011
1045  1043  H     -3.432644    0.642989    8.726344     2  1010
1046  1044  H      1.275865   -1.425970    8.569168     2  1011
1047  1045  O      0.049264    2.090121   12.779858     1  1049  1057
1048  1046  O     -3.082783   -0.063485   13.262001     1  1059  1079
1049  1047  O      2.108350   -0.929485   12.273220     1  1078  1080
1050  1048  H      4.404572   -1.294117   10.077243     2  1054
1051  1049  H      0.768191    1.673399   13.337936     2  1045
1052  1050  H     -1.757654   -0.261265   11.820470     2  1055
1053  1051  H     -2.221073    3.768403   13.564106     2  1074
1054  1052  H      3.432644    4.712539   13.727406     2  1073
1055  1053  H     -1.275865    2.643580   13.884582     2  1074
1056  1054  O      4.125686   -2.090121   10.738608     1  1048  1058
1057  1055  O     -1.092167    0.063485   11.220751     1  1050  1070
1058  1056  O      2.066600    0.929485   10.231970     1  1069  1071
1059  1057  H     -0.229622    1.294117   12.118493     2  1045
1060  1058  H      3.406759   -1.673399   11.296686     2  1054
1061  1059  H     -2.417296    0.261265   13.861720     2  1046
1062  1060  H     -1.953877   -3.768403   11.522856     2  1065
1063  1061  H      0.742306   -4.712539   11.686156     2  1064
1064  1062  H     -2.899085   -2.643580   11.843332     2  1065
1065  1063  O     -4.125686    1.979429   11.715142     1  1067  1075
1066  1064  O      1.092167   -4.006065   11.232999     1  1061  1077
1067  1065  O     -2.066600   -3.140065   12.221780     1  1060  1062
1068  1066  H      0.229622   -2.775433   14.417757     2  1072
1069  1067  H     -3.406759    2.396151   11.157064     2  1063
1070  1068  H      2.417296    4.330815   12.674530     2  1073
1071  1069  H      1.953877    0.301147   10.930894     2  1056
1072  1070  H     -0.742306   -0.642989   10.767594     2  1055
1073  1071  H      2.899085    1.425970   10.610418     2  1056
1074  1072  O     -0.049264   -1.979429   13.756392     1  1066  1076
1075  1073  O      3.082783    4.006065   13.274249     1  1052  1068
1076  1074  O     -2.108350    3.140065   14.263030     1  1051  1053
1077  1075  H     -4.404572    2.775433   12.376507     2  1063
1078  1076  H     -0.768191   -2.396151   13.198314     2  1072
1079  1077  H      1.757654   -4.330815   10.633280     2  1064
1080  1078  H      2.221073   -0.301147   12.972144     2  1047
1081  1079  H     -3.432644    0.642989   12.808844     2  1046
1082  1080  H      1.275865   -1.425970   12.651668     2  1047
1083  1081  O      0.049264   10.229221   -7.632642     1  1085  1093
1084  1082  O     -3.082783    8.075615   -7.150499     1  1095  1115
1085  1083  O      2.108350    7.209615   -8.139280     1  1114  1116
1086  1084  H      4.404572    6.844983  -10.335257     2  1090
1087  1085  H      0.768191    9.812499   -7.074564     2  1081
1088  1086  H     -1.757654    7.877835   -8.592030     2  1091
1089  1087  H     -2.221073   11.907503   -6.848394     2  1110
1090  1088  H      3.432644   12.851639   -6.685094     2  1109
1091  1089  H     -1.275865   10.782680   -6.527918     2  1110
1092  1090  O      4.125686    6.048979   -9.673892     1  1084  1094
1093  1091  O     -1.092167    8.202585   -9.191749     1  1086  1106
1094  1092  O      2.066600    9.068585  -10.180530     1  1105  1107
1095  1093  H     -0.229622    9.433217   -8.294007     2  1081
1096  1094  H      3.406759    6.465701   -9.115814     2  1090
1097  1095  H     -2.417296    8.400365   -6.550780     2  1082
1098  1096  H     -1.953877    4.370697   -8.889644     2  1101
1099  1097  H      0.742306    3.426561   -8.726344     2  1100
1100  1098  H     -2.899085    5.495520   -8.569168     2  1101
1101  1099  O     -4.125686   10.118529   -8.697358     1  1103  1111
1102  1100  O      1.092167    4.133035   -9.179501     1  1097  1113
1103  1101  O     -2.066600    4.999035   -8.190720     1  1096  1098
1104  1102  H      0.229622    5.363667   -5.994743     2  1108
1105  1103  H     -3.406759   10.535251   -9.255436     2  1099
1106  1104  H      2.417296   12.469915   -7.737970     2  1109
1107  1105  H      1.953877    8.440247   -9.481606     2  1092
1108  1106  H     -0.742306    7.496111   -9.644906     2  1091
1109  1107  H      2.899085    9.565070   -9.802082     2  1092
1110  1108  O     -0.049264    6.159671   -6.656108     1  1102  1112
1111  1109  O      3.082783   12.145165   -7.138251     1  1088  1104
1112  1110  O     -2.108350   11.279165   -6.149470     1  1087  1089
1113  1111  H     -4.404572   10.914533   -8.035993     2  1099
1114  1112  H     -0.768191    5.742949   -7.214186     2  1108
1115  1113  H      1.757654    3.808285   -9.779220     2  1100
1116  1114  H      2.221073    7.837953   -7.440356     2  1083
1117  1115  H     -3.432644    8.782089   -7.603656     2  1082
1118  1116  H      1.275865    6.713130   -7.760832     2  1083
1119  1117  O      0.049264   10.229221   -3.550142     1  1121  1129
1120  1118  O     -3.082783    8.075615   -3.067999     1  1131  1151
1121  1119  O      2.108350    7.209615   -4.056780     1  1150  1152
1122  1120  H      4.404572    6.844983   -6.252757     2  1126
1123  1121  H      0.768191    9.812499   -2.992064     2  1117
1124  1122  H     -1.757654    7.877835   -4.509530     2  1127
1125  1123  H     -2.221073   11.907503   -2.765894     2  1146
1126  1124  H      3.432644   12.851639   -2.602594     2  1145
1127  1125  H     -1.275865   10.782680   -2.445418     2  1146
1128  1126  O      4.125686    6.048979   -5.591392     1  1120  1130
1129  1127  O     -1.092167    8.202585   -5.109249     1  1122  1142
1130  1128  O      2.066600    9.068585   -6.098030     1  1141  1143
1131  1129  H     -0.229622    9.433217   -4.211507     2  1117
1132  1130  H      3.406759    6.465701   -5.033314     2  1126
1133  1131  H     -2.417296    8.400365   -2.468280     2  1118
1134  1132  H     -1.953877    4.370697   -4.807144     2  1137
1135  1133  H      0.742306    3.426561   -4.643844     2  1136
1136  1134  H     -2.899085    5.495520   -4.486668     2  1137
1137  1135  O     -4.125686   10.118529   -4.614858     1  1139  1147
1138  1136  O      1.092167    4.133035   -5.097001     1  1133  1149
1139  1137  O     -2.066600    4.999035   -4.108220     1  1132  1134
1140  1138  H      0.229622    5.363667   -1.912243     2  1144
1141  1139  H     -3.406759   10.535251   -5.172936     2  1135
1142  1140  H      2.417296   12.469915   -3.655470     2  1145
1143  1141  H      1.953877    8.440247   -5.399106     2  1128
1144  1142  H     -0.742306    7.496111   -5.562406     2  1127
1145  1143  H      2.899085    9.565070   -5.719582     2  1128
1146  1144  O     -0.049264    6.159671   -2.573608     1  1138  1148
1147  1145  O      3.082783   12.145165   -3.055751     1  1124  1140
1148  1146  O     -2.108350   11.279165   -2.066970     1  1123  1125
1149  1147  H     -4.404572   10.914533   -3.953493     2  1135
1150  1148  H     -0.768191    5.742949   -3.131686     2  1144
1151  1149  H      1.757654    3.808285   -5.696720     2  1136
1152  1150  H      2.221073    7.837953   -3.357856     2  1119
1153  1151  H     -3.432644    8.782089   -3.521156     2  1118
1154  1152  H      1.275865    6.713130   -3.678332     2  1119
1155  1153  O      0.049264   10.229221    0.532358     1  1157  1165
1156  1154  O     -3.082783    8.075615    1.014501     1  1167  1187
1157  1155  O      2.108350    7.209615    0.025720     1  1186  1188
1158  1156  H      4.404572    6.844983   -2.170257     2  1162
1159  1157  H      0.768191    9.812499    1.090436     2  1153
1160  1158  H     -1.757654    7.877835   -0.427030     2  1163
1161  1159  H     -2.221073   11.907503    1.316606     2  1182
1162  1160  H      3.432644   12.851639    1.479906     2  1181
1163  1161  H     -1.275865   10.782680    1.637082     2  1182
1164  1162  O      4.125686    6.048979   -1.508892     1  1156  1166
1165  1163  O     -1.092167    8.202585   -1.026749     1  1158  1178
1166  1164  O      2.066600    9.068585   -2.015530     1  1177  1179
1167  1165  H     -0.229622    9.433217   -0.129007     2  1153
1168  1166  H      3.406759    6.465701   -0.950814     2  1162
1169  1167  H     -2.417296    8.400365    1.614220     2  1154
1170  1168  H     -1.953877    4.370697   -0.724644     2  1173
1171  1169  H      0.742306    3.426561   -0.561344     2  1172
1172  1170  H     -2.899085    5.495520   -0.404168     2  1173
1173  1171  O     -4.125686   10.118529   -0.532358     1  1175  1183
1174  1172  O      1.092167    4.133035   -1.014501     1  1169  1185
1175  1173  O     -2.066600    4.999035   -0.025720     1  1168  1170
1176  1174  H      0.229622    5.363667    2.170257     2  1180
1177  1175  H     -3.406759   10.535251   -1.090436     2  1171
1178  1176  H      2.417296   12.469915    0.427030     2  1181
1179  1177  H      1.953877    8.440247   -1.316606     2  1164
1180  1178  H     -0.742306    7.496111   -1.479906     2  1163
1181  1179  H      2.899085    9.565070   -1.637082     2  1164
1182  1180  O     -0.049264    6.159671    1.508892     1  1174  1184
1183  1181  O      3.082783   12.145165    1.026749     1  1160  1176
1184  1182  O     -2.108350   11.279165    2.015530     1  1159  1161
1185  1183  H     -4.404572   10.914533    0.129007     2  1171
1186  1184  H     -0.768191    5.742949    0.950814     2  1180
1187  1185  H      1.757654    3.808285   -1.614220     2  1172
1188  1186  H      2.221073    7.837953    0.724644     2  1155
1189  1187  H     -3.432644    8.782089    0.561344     2  1154
1190  1188  H      1.275865    6.713130    0.404168     2  1155
1191  1189  O      0.049264   10.229221    4.614858     1  1193  1201
1192  1190  O     -3.082783    8.075615    5.097001     1  1203  1223
1193  1191  O      2.108350    7.209615    4.108220     1  1222  1224
1194  1192  H      4.404572    6.844983    1.912243     2  1198
1195  1193  H      0.768191    9.812499    5.172936     2  1189
1196  1194  H     -1.757654    7.877835    3.655470     2  1199
1197  1195  H     -2.221073   11.907503    5.399106     2  1218
1198  1196  H      3.432644   12.851639    5.562406     2  1217
1199  1197  H     -1.275865   10.782680    5.719582     2  1218
1200  1198  O      4.125686    6.048979    2.573608     1  1192  1202
1201  1199  O     -1.092167    8.202585    3.055751     1  1194  1214
1202  1200  O      2.066600    9.068585    2.066970     1  1213  1215
1203  1201  H     -0.229622    9.433217    3.953493     2  1189
1204  1202  H      3.406759    6.465701    3.131686     2  1198
1205  1203  H     -2.417296    8.400365    5.696720     2  1190
1206  1204  H     -1.953877    4.370697    3.357856     2  1209
1207  1205  H      0.742306    3.426561    3.521156     2  1208
1208  1206  H     -2.899085    5.495520    3.678332     2  1209
1209  1207  O     -4.125686   10.118529    3.550142     1  1211  1219
1210  1208  O      1.092167    4.133035    3.067999     1  1205  1221
1211  1209  O     -2.066600    4.999035    4.056780     1  1204  1206
1212  1210  H      0.229622    5.363667    6.252757     2  1216
1213  1211  H     -3.406759   10.535251    2.992064     2  1207
1214  1212  H      2.417296   12.469915    4.509530     2  1217
1215  1213  H      1.953877    8.440247    2.765894     2  1200
1216  1214  H     -0.742306    7.496111    2.602594     2  1199
1217  1215  H      2.899085    9.565070    2.445418     2  1200
1218  1216  O     -0.049264    6.159671    5.591392     1  1210  1220
1219  1217  O      3.082783   12.145165    5.109249     1  1196  1212
1220  1218  O     -2.108350   11.279165    6.098030     1  1195  1197
1221  1219  H     -4.404572   10.914533    4.211507     2  1207
1222  1220  H     -0.768191    5.742949    5.033314     2  1216
1223  1221  H      1.757654    3.808285    2.468280     2  1208
1224  1222  H      2.221073    7.837953    4.807144     2  1191
1225  1223  H     -3.432644    8.782089    4.643844     2  1190
1226  1224  H      1.275865    6.713130    4.486668     2  1191
1227  1225  O      0.049264   10.229221    8.697358     1  1229  1237
1228  1226  O     -3.082783    8.075615    9.179501     1  1239  1259
1229  1227  O      2.108350    7.209615    8.190720     1  1258  1260
1230  1228  H      4.404572    6.844983    5.994743     2  1234
1231  1229  H      0.768191    9.812499    9.255436     2  1225
1232  1230  H     -1.757654    7.877835    7.737970     2  1235
1233  1231  H     -2.221073   11.907503    9.481606     2  1254
1234  1232  H      3.432644   12.851639    9.644906     2  1253
1235  1233  H     -1.275865   10.782680    9.802082     2  1254
1236  1234  O      4.125686    6.048979    6.656108     1  1228  1238
1237  1235  O     -1.092167    8.202585    7.138251     1  1230  1250
1238  1236  O      2.066600    9.068585    6.149470     1  1249  1251
1239  1237  H     -0.229622    9.433217    8.035993     2  1225
1240  1238  H      3.406759    6.465701    7.214186     2  1234
1241  1239  H     -2.417296    8.400365    9.779220     2  1226
1242  1240  H     -1.953877    4.370697    7.440356     2  1245
1243  1241  H      0.742306    3.426561    7.603656     2  1244
1244  1242  H     -2.899085    5.495520    7.760832     2  1245
1245  1243  O     -4.125686   10.118529    7.632642     1  1247  1255
1246  1244  O      1.092167    4.133035    7.150499     1  1241  1257
1247  1245  O     -2.066600    4.999035    8.139280     1  1240  1242
1248  1246  H      0.229622    5.363667   10.335257     2  1252
1249  1247  H     -3.406759   10.535251    7.074564     2  1243
1250  1248  H      2.417296   12.469915    8.592030     2  1253
1251  1249  H      1.953877    8.440247    6.848394     2  1236
1252  1250  H     -0.742306    7.496111    6.685094     2  1235
1253  1251  H      2.899085    9.565070    6.527918     2  1236
1254  1252  O     -0.049264    6.159671    9.673892     1  1246  1256
1255  1253  O      3.082783   12.145165    9.191749     1  1232  1248
1256  1254  O     -2.108350   11.279165   10.180530     1  1231  1233
1257  1255  H     -4.404572   10.914533    8.294007     2  1243
1258  1256  H     -0.768191    5.742949    9.115814     2  1252
1259  1257  H      1.757654    3.808285    6.550780     2  1244
1260  1258  H      2.221073    7.837953    8.889644     2  1227
1261  1259  H     -3.432644    8.782089    8.726344     2  1226
1262  1260  H      1.275865    6.713130    8.569168     2  1227
1263  1261  O      0.049264   10.229221   12.779858     1  1265  1273
1264  1262  O     -3.082783    8.075615   13.262001     1  1275  1295
1265  1263  O      2.108350    7.209615   12.273220     1  1294  1296
1266  1264  H      4.404572    6.844983   10.077243     2  1270
1267  1265  H      0.768191    9.812499   13.337936     2  1261
1268  1266  H     -1.757654    7.877835   11.820470     2  1271
1269  1267  H     -2.221073   11.907503   13.564106     2  1290
1270  1268  H      3.432644   12.851639   13.727406     2  1289
1271  1269  H     -1.275865   10.782680   13.884582     2  1290
1272  1270  O      4.125686    6.048979   10.738608     1  1264  1274
1273  1271  O     -1.092167    8.202585   11.220751     1  1266  1286
1274  1272  O      2.066600    9.068585   10.231970     1  1285  1287
1275  1273  H     -0.229622    9.433217   12.118493     2  1261
1276  1274  H      3.406759    6.465701   11.296686     2  1270
1277  1275  H     -2.417296    8.400365   13.861720     2  1262
1278  1276  H     -1.953877    4.370697   11.522856     2  1281
1279  1277  H      0.742306    3.426561   11.686156     2  1280
1280  1278  H     -2.899085    5.495520   11.843332     2  1281
1281  1279  O     -4.125686   10.118529   11.715142     1  1283  1291
1282  1280  O      1.092167    4.133035   11.232999     1  1277  1293
1283  1281  O     -2.066600    4.999035   12.221780     1  1276  1278
1284  1282  H      0.229622    5.363667   14.417757     2  1288
1285  1283  H     -3.406759   10.535251   11.157064     2  1279
1286  1284  H      2.417296   12.469915   12.674530     2  1289
1287  1285  H      1.953877    8.440247   10.930894     2  1272
1288  1286  H     -0.742306    7.496111   10.767594     2  1271
1289  1287  H      2.899085    9.565070   10.610418     2  1272
1290  1288  O     -0.049264    6.159671   13.756392     1  1282  1292
1291  1289  O      3.082783   12.145165   13.274249     1  1268  1284
1292  1290  O     -2.108350   11.279165   14.263030     1  1267  1269
1293  1291  H     -4.404572   10.914533   12.376507     2  1279
1294  1292  H     -0.768191    5.742949   13.198314     2  1288
1295  1293  H      1.757654    3.808285   10.633280     2  1280
1296  1294  H      2.221073    7.837953   12.972144     2  1263
1297  1295  H     -3.432644    8.782089   12.808844     2  1262
1298  1296  H      1.275865    6.713130   12.651668     2  1263
1299  1297  O      8.399164   -6.048979   -7.632642     1  1301  1309
1300  1298  O      5.267117   -8.202585   -7.150499     1  1311  1331
1301  1299  O     10.458250   -9.068585   -8.139280     1  1330  1332
1302  1300  H     12.754472   -9.433217  -10.335257     2  1306
1303  1301  H      9.118091   -6.465701   -7.074564     2  1297
1304  1302  H      6.592246   -8.400365   -8.592030     2  1307
1305  1303  H      6.128827   -4.370697   -6.848394     2  1326
1306  1304  H     11.782544   -3.426561   -6.685094     2  1325
1307  1305  H      7.074035   -5.495520   -6.527918     2  1326
1308  1306  O     12.475586  -10.229221   -9.673892     1  1300  1310
1309  1307  O      7.257733   -8.075615   -9.191749     1  1302  1322
1310  1308  O     10.416500   -7.209615  -10.180530     1  1321  1323
1311  1309  H      8.120278   -6.844983   -8.294007     2  1297
1312  1310  H     11.756659   -9.812499   -9.115814     2  1306
1313  1311  H      5.932604   -7.877835   -6.550780     2  1298
1314  1312  H      6.396023  -11.907503   -8.889644     2  1317
1315  1313  H      9.092206  -12.851639   -8.726344     2  1316
1316  1314  H      5.450815  -10.782680   -8.569168     2  1317
1317  1315  O      4.224214   -6.159671   -8.697358     1  1319  1327
1318  1316  O      9.442067  -12.145165   -9.179501     1  1313  1329
1319  1317  O      6.283300  -11.279165   -8.190720     1  1312  1314
1320  1318  H      8.579522  -10.914533   -5.994743     2  1324
1321  1319  H      4.943141   -5.742949   -9.255436     2  1315
1322  1320  H     10.767196   -3.808285   -7.737970     2  1325
1323  1321  H     10.303777   -7.837953   -9.481606     2  1308
1324  1322  H      7.607594   -8.782089   -9.644906     2  1307
1325  1323  H     11.248985   -6.713130   -9.802082     2  1308
1326  1324  O      8.300636  -10.118529   -6.656108     1  1318  1328
1327  1325  O     11.432683   -4.133035   -7.138251     1  1304  1320
1328  1326  O      6.241550   -4.999035   -6.149470     1  1303  1305
1329  1327  H      3.945328   -5.363667   -8.035993     2  1315
1330  1328  H      7.581709  -10.535251   -7.214186     2  1324
1331  1329  H     10.107554  -12.469915   -9.779220     2  1316
1332  1330  H     10.570973   -8.440247   -7.440356     2  1299
1333  1331  H      4.917256   -7.496111   -7.603656     2  1298
1334  1332  H      9.625765   -9.565070   -7.760832     2  1299
1335  1333  O      8.399164   -6.048979   -3.550142     1  1337  1345
1336  1334  O      5.267117   -8.202585   -3.067999     1  1347  1367
1337  1335  O     10.458250   -9.068585   -4.056780     1  1366  1368
1338  1336  H     12.754472   -9.433217   -6.252757     2  1342
1339  1337  H      9.118091   -6.465701   -2.992064     2  1333
1340  1338  H      6.592246   -8.400365   -4.509530     2  1343
1341  1339  H      6.128827   -4.370697   -2.765894     2  1362
1342  1340  H     11.782544   -3.426561   -2.602594     2  1361
1343  1341  H      7.074035   -5.495520   -2.445418     2  1362
1344  1342  O     12.475586  -10.229221   -5.591392     1  1336  1346
1345  1343  O      7.257733   -8.075615   -5.109249     1  1338  1358
1346  1344  O     10.416500   -7.209615   -6.098030     1  1357  1359
1347  1345  H      8.120278   -6.844983   -4.211507     2  1333
1348  1346  H     11.756659   -9.812499   -5.033314     2  1342
1349  1347  H      5.932604   -7.877835   -2.468280     2  1334
1350  1348  H      6.396023  -11.907503   -4.807144     2  1353
1351  1349  H      9.092206  -12.851639   -4.643844     2  1352
1352  1350  H      5.450815  -10.782680   -4.486668     2  1353
1353  1351  O      4.224214   -6.159671   -4.614858     1  1355  1363
1354  1352  O      9.442067  -12.145165   -5.097001     1  1349  1365
1355  1353  O      6.283300  -11.279165   -4.108220     1  1348  1350
1356  1354  H      8.579522  -10.914533   -1.912243     2  1360
1357  1355  H      4.943141   -5.742949   -5.172936     2  1351
1358  1356  H     10.767196   -3.808285   -3.655470     2  1361
1359  1357  H     10.303777   -7.837953   -5.399106     2  1344
1360  1358  H      7.607594   -8.782089   -5.562406     2  1343
1361  1359  H     11.248985   -6.713130   -5.719582     2  1344
1362  1360  O      8.300636  -10.118529   -2.573608     1  1354  1364
1363  1361  O     11.432683   -4.133035   -3.055751     1  1340  1356
1364  1362  O      6.241550   -4.999035   -2.066970     1  1339  1341
1365  1363  H      3.945328   -5.363667   -3.953493     2  1351
1366  1364  H      7.581709  -10.535251   -3.131686     2  1360
1367  1365  H     10.107554  -12.469915   -5.696720     2  1352
1368  1366  H     10.570973   -8.440247   -3.357856     2  1335
1369  1367  H      4.917256   -7.496111   -3.521156     2  1334
1370  1368  H      9.625765   -9.565070   -3.678332     2  1335
1371  1369  O      8.399164   -6.048979    0.532358     1  1373  1381
1372  1370  O      5.267117   -8.202585    1.014501     1  1383  1403
1373  1371  O     10.458250   -9.068585    0.025720     1  1402  1404
1374  1372  H     12.754472   -9.433217   -2.170257     2  1378
1375  1373  H      9.118091   -6.465701    1.090436     2  1369
1376  1374  H      6.592246   -8.400365   -0.427030     2  1379
1377  1375  H      6.128827   -4.370697    1.316606     2  1398
1378  1376  H     11.782544   -3.426561    1.479906     2  1397
1379  1377  H      7.074035   -5.495520    1.637082     2  1398
1380  1378  O     12.475586  -10.229221   -1.508892     1  1372  1382
1381  1379  O      7.257733   -8.075615   -1.026749     1  1374  1394
1382  1380  O     10.416500   -7.209615   -2.015530     1  1393  1395
1383  1381  H      8.120278   -6.844983   -0.129007     2  1369
1384  1382  H     11.756659   -9.812499   -0.950814     2  1378
1385  1383  H      5.932604   -7.877835    1.614220     2  1370
1386  1384  H      6.396023  -11.907503   -0.724644     2  1389
1387  1385  H      9.092206  -12.851639   -0.561344     2  1388
1388  1386  H      5.450815  -10.782680   -0.404168     2  1389
1389  1387  O      4.224214   -6.159671   -0.532358     1  1391  1399
1390  1388  O      9.442067  -12.145165   -1.014501     1  1385  1401
1391  1389  O      6.283300  -11.279165   -0.025720     1  1384  1386
1392  1390  H      8.579522  -10.914533    2.170257     2  1396
1393  1391  H      4.943141   -5.742949   -1.090436     2  1387
1394  1392  H     10.767196   -3.808285    0.427030     2  1397
1395  1393  H     10.303777   -7.837953   -1.316606     2  1380
1396  1394  H      7.607594   -8.782089   -1.479906     2  1379
1397  1395  H     11.248985   -6.713130   -1.637082     2  1380
1398  1396  O      8.300636  -10.118529    1.508892     1  1390  1400
1399  1397  O     11.432683   -4.133035    1.026749     1  1376  1392
1400  1398  O      6.241550   -4.999035    2.015530     1  1375  1377
1401  1399  H      3.945328   -5.363667    0.129007     2  1387
1402  1400  H      7.581709  -10.535251    0.950814     2  1396
1403  1401  H     10.107554  -12.469915   -1.614220     2  1388
1404  1402  H     10.570973   -8.440247    0.724644     2  1371
1405  1403  H      4.917256   -7.496111    0.561344     2  1370
1406  1404  H      9.625765   -9.565070    0.404168     2  1371
1407  1405  O      8.399164   -6.048979    4.614858     1  1409  1417
1408  1406  O      5.267117   -8.202585    5.097001     1  1419  1439
1409  1407  O     10.458250   -9.068585    4.108220     1  1438  1440
1410  1408  H     12.754472   -9.433217    1.912243     2  1414
1411  1409  H      9.118091   -6.465701    5.172936     2  1405
1412  1410  H      6.592246   -8.400365    3.655470     2  1415
1413  1411  H      6.128827   -4.370697    5.399106     2  1434
1414  1412  H     11.782544   -3.426561    5.562406     2  1433
1415  1413  H      7.074035   -5.495520    5.719582     2  1434
1416  1414  O     12.475586  -10.229221    2.573608     1  1408  1418
1417  1415  O      7.257733   -8.075615    3.055751     1  1410  1430
1418  1416  O     10.416500   -7.209615    2.066970     1  1429  1431
1419  1417  H      8.120278   -6.844983    3.953493     2  1405
1420  1418  H     11.756659   -9.812499    3.131686     2  1414
1421  1419  H      5.932604   -7.877835    5.696720     2  1406
1422  1420  H      6.396023  -11.907503    3.357856     2  1425
1423  1421  H      9.092206  -12.851639    3.521156     2  1424
1424  1422  H      5.450815  -10.782680    3.678332     2  1425
1425  1423  O      4.224214   -6.159671    3.550142     1  1427  1435
1426  1424  O      9.442067  -12.145165    3.067999     1  1421  1437
1427  1425  O      6.283300  -11.279165    4.056780     1  1420  1422
1428  1426  H      8.579522  -10.914533    6.252757     2  1432
1429  1427  H      4.943141   -5.742949    2.992064     2  1423
1430  1428  H     10.767196   -3.808285    4.509530     2  1433
1431  1429  H     10.303777   -7.837953    2.765894     2  1416
1432  1430  H      7.607594   -8.782089    2.602594     2  1415
1433  1431  H     11.248985   -6.713130    2.445418     2  1416
1434  1432  O      8.300636  -10.118529    5.591392     1  1426  1436
1435  1433  O     11.432683   -4.133035    5.109249     1  1412  1428
1436  1434  O      6.241550   -4.999035    6.098030     1  1411  1413
1437  1435  H      3.945328   -5.363667    4.211507     2  1423
1438  1436  H      7.581709  -10.535251    5.033314     2  1432
1439  1437  H     10.107554  -12.469915    2.468280     2  1424
1440  1438  H     10.570973   -8.440247    4.807144     2  1407
1441  1439  H      4.917256   -7.496111    4.643844     2  1406
1442  1440  H      9.625765   -9.565070    4.486668     2  1407
1443  1441  O      8.399164   -6.048979    8.697358     1  1445  1453
1444  1442  O      5.267117   -8.202585    9.179501     1  1455  1475
1445  1443  O     10.458250   -9.068585    8.190720     1  1474  1476
1446  1444  H     12.754472   -9.433217    5.994743     2  1450
1447  1445  H      9.118091   -6.465701    9.255436     2  1441
1448  1446  H      6.592246   -8.400365    7.737970     2  1451
1449  1447  H      6.128827   -4.370697    9.481606     2  1470
1450  1448  H     11.782544   -3.426561    9.644906     2  1469
1451  1449  H      7.074035   -5.495520    9.802082     2  1470
1452  1450  O     12.475586  -10.229221    6.656108     1  1444  1454
1453  1451  O      7.257733   -8.075615    7.138251     1  1446  1466
1454  1452  O     10.416500   -7.209615    6.149470     1  1465  1467
1455  1453  H      8.120278   -6.844983    8.035993     2  1441
1456  1454  H     11.756659   -9.812499    7.214186     2  1450
1457  1455  H      5.932604   -7.877835    9.779220     2  1442
1458  1456  H      6.396023  -11.907503    7.440356     2  1461
1459  1457  H      9.092206  -12.851639    7.603656     2  1460
1460  1458  H      5.450815  -10.782680    7.760832     2  1461
1461  1459  O      4.224214   -6.159671    7.632642     1  1463  1471
1462  1460  O      9.442067  -12.145165    7.150499     1  1457  1473
1463  1461  O      6.283300  -11.279165    8.139280     1  1456  1458
1464  1462  H      8.579522  -10.914533   10.335257     2  1468
1465  1463  H      4.943141   -5.742949    7.074564     2  1459
1466  1464  H     10.767196   -3.808285    8.592030     2  1469
1467  1465  H     10.303777   -7.837953    6.848394     2  1452
1468  1466  H      7.607594   -8.782089    6.685094     2  1451
1469  1467  H     11.248985   -6.713130    6.527918     2  1452
1470  1468  O      8.300636  -10.118529    9.673892     1  1462  1472
1471  1469  O     11.432683   -4.133035    9.191749     1  1448  1464
1472  1470  O      6.241550   -4.999035   10.180530     1  1447  1449
1473  1471  H      3.945328   -5.363667    8.294007     2  1459
1474  1472  H      7.581709  -10.535251    9.115814     2  1468
1475  1473  H     10.107554  -12.469915    6.550780     2  1460
1476  1474  H     10.570973   -8.440247    8.889644     2  1443
1477  1475  H      4.917256   -7.496111    8.726344     2  1442
1478  1476  H      9.625765   -9.565070    8.569168     2  1443
1479  1477  O      8.399164   -6.048979   12.779858     1  1481  1489
1480  1478  O      5.267117   -8.202585   13.262001     1  1491  1511
1481  1479  O     10.458250   -9.068585   12.273220     1  1510  1512
1482  1480  H     12.754472   -9.433217   10.077243     2  1486
1483  1481  H      9.118091   -6.465701   13.337936     2  1477
1484  1482  H      6.592246   -8.400365   11.820470     2  1487
1485  1483  H      6.128827   -4.370697   13.564106     2  1506
1486  1484  H     11.782544   -3.426561   13.727406     2  1505
1487  1485  H      7.074035   -5.495520   13.884582     2  1506
1488  1486  O     12.475586  -10.229221   10.738608     1  1480  1490
1489  1487  O      7.257733   -8.075615   11.220751     1  1482  1502
1490  1488  O     10.416500   -7.209615   10.231970     1  1501  1503
1491  1489  H      8.120278   -6.844983   12.118493     2  1477
1492  1490  H     11.756659   -9.812499   11.296686     2  1486
1493  1491  H      5.932604   -7.877835   13.861720     2  1478
1494  1492  H      6.396023  -11.907503   11.522856     2  1497
1495  1493  H      9.092206  -12.851639   11.686156     2  1496
1496  1494  H      5.450815  -10.782680   11.843332     2  1497
1497  1495  O      4.224214   -6.159671   11.715142     1  1499  1507
1498  1496  O      9.442067  -12.145165   11.232999     1  1493  1509
1499  1497  O      6.283300  -11.279165   12.221780     1  1492  1494
1500  1498  H      8.579522  -10.914533   14.417757     2  1504
1501  1499  H      4.943141   -5.742949   11.157064     2  1495
1502  1500  H     10.767196   -3.808285   12.674530     2  1505
1503  1501  H     10.303777   -7.837953   10.930894     2  1488
1504  1502  H      7.607594   -8.782089   10.767594     2  1487
1505  1503  H     11.248985   -6.713130   10.610418     2  1488
1506  1504  O      8.300636  -10.118529   13.756392     1  1498  1508
1507  1505  O     11.432683   -4.133035   13.274249     1  1484  1500
1508  1506  O      6.241550   -4.999035   14.263030     1  1483  1485
1509  1507  H      3.945328   -5.363667   12.376507     2  1495
1510  1508  H      7.581709  -10.535251   13.198314     2  1504
1511  1509  H     10.107554  -12.469915   10.633280     2  1496
1512  1510  H     10.570973   -8.440247   12.972144     2  1479
1513  1511  H      4.917256   -7.496111   12.808844     2  1478
1514  1512  H      9.625765   -9.565070   12.651668     2  1479
1515  1513  O      8.399164    2.090121   -7.632642     1  1517  1525
1516  1514  O      5.267117   -0.063485   -7.150499     1  1527  1547
1517  1515  O     10.458250   -0.929485   -8.139280     1  1546  1548
1518  1516  H     12.754472   -1.294117  -10.335257     2  1522
1519  1517  H      9.118091    1.673399   -7.074564     2  1513
1520  1518  H      6.592246   -0.261265   -8.592030     2  1523
1521  1519  H      6.128827    3.768403   -6.848394     2  1542
1522  1520  H     11.782544    4.712539   -6.685094     2  1541
1523  1521  H      7.074035    2.643580   -6.527918     2  1542
1524  1522  O     12.475586   -2.090121   -9.673892     1  1516  1526
1525  1523  O      7.257733    0.063485   -9.191749     1  1518  1538
1526  1524  O     10.416500    0.929485  -10.180530     1  1537  1539
1527  1525  H      8.120278    1.294117   -8.294007     2  1513
1528  1526  H     11.756659   -1.673399   -9.115814     2  1522
1529  1527  H      5.932604    0.261265   -6.550780     2  1514
1530  1528  H      6.396023   -3.768403   -8.889644     2  1533
1531  1529  H      9.092206   -4.712539   -8.726344     2  1532
1532  1530  H      5.450815   -2.643580   -8.569168     2  1533
1533  1531  O      4.224214    1.979429   -8.697358     1  1535  1543
1534  1532  O      9.442067   -4.006065   -9.179501     1  1529  1545
1535  1533  O      6.283300   -3.140065   -8.190720     1  1528  1530
1536  1534  H      8.579522   -2.775433   -5.994743     2  1540
1537  1535  H      4.943141    2.396151   -9.255436     2  1531
1538  1536  H     10.767196    4.330815   -7.737970     2  1541
1539  1537  H     10.303777    0.301147   -9.481606     2  1524
1540  1538  H      7.607594   -0.642989   -9.644906     2  1523
1541  1539  H     11.248985    1.425970   -9.802082     2  1524
1542  1540  O      8.300636   -1.979429   -6.656108     1  1534  1544
1543  1541  O     11.432683    4.006065   -7.138251     1  1520  1536
1544  1542  O      6.241550    3.140065   -6.149470     1  1519  1521
1545  1543  H      3.945328    2.775433   -8.035993     2  1531
1546  1544  H      7.581709   -2.396151   -7.214186     2  1540
1547  1545  H     10.107554   -4.330815   -9.779220     2  1532
1548  1546  H     10.570973   -0.301147   -7.440356     2  1515
1549  1547  H      4.917256    0.642989   -7.603656     2  1514
1550  1548  H      9.625765   -1.425970   -7.760832     2  1515
1551  1549  O      8.399164    2.090121   -3.550142     1  1553  1561
1552  1550  O      5.267117   -0.063485   -3.067999     1  1563  1583
1553  1551  O     10.458250   -0.929485   -4.056780     1  1582  1584
1554  1552  H     12.754472   -1.294117   -6.252757     2  1558
1555  1553  H      9.118091    1.673399   -2.992064     2  1549
1556  1554  H      6.592246   -0.261265   -4.509530     2  1559
1557  1555  H      6.128827    3.768403   -2.765894     2  1578
1558  1556  H     11.782544    4.712539   -2.602594     2  1577
1559  1557  H      7.074035    2.643580   -2.445418     2  1578
1560  1558  O     12.475586   -2.090121   -5.591392     1  1552  1562
1561  1559  O      7.257733    0.063485   -5.109249     1  1554  1574
1562  1560  O     10.416500    0.929485   -6.098030     1  1573  1575
1563  1561  H      8.120278    1.294117   -4.211507     2  1549
1564  1562  H     11.756659   -1.673399   -5.033314     2  1558
1565  1563  H      5.932604    0.261265   -2.468280     2  1550
1566  1564  H      6.396023   -3.768403   -4.807144     2  1569
1567  1565  H      9.092206   -4.712539   -4.643844     2  1568
1568  1566  H      5.450815   -2.643580   -4.486668     2  1569
1569  1567  O      4.224214    1.979429   -4.614858     1  1571  1579
1570  1568  O      9.442067   -4.006065   -5.097001     1  1565  1581
1571  1569  O      6.283300   -3.140065   -4.108220     1  1564  1566
1572  1570  H      8.579522   -2.775433   -1.912243     2  1576
1573  1571  H      4.943141    2.396151   -5.172936     2  1567
1574  1572  H     10.767196    4.330815   -3.655470     2  1577
1575  1573  H     10.303777    0.301147   -5.399106     2  1560
1576  1574  H      7.607594   -0.642989   -5.562406     2  1559
1577  1575  H     11.248985    1.425970   -5.719582     2  1560
1578  1576  O      8.300636   -1.979429   -2.573608     1  1570  1580
1579  1577  O     11.432683    4.006065   -3.055751     1  1556  1572
1580  1578  O      6.241550    3.140065   -2.066970     1  1555  1557
1581  1579  H      3.945328    2.775433   -3.953493     2  1567
1582  1580  H      7.581709   -2.396151   -3.131686     2  1576
1583  1581  H     10.107554   -4.330815   -5.696720     2  1568
1584  1582  H     10.570973   -0.301147   -3.357856     2  1551
1585  1583  H      4.917256    0.642989   -3.521156     2  1550
1586  1584  H      9.625765   -1.425970   -3.678332     2  1551
1587  1585  O      8.399164    2.090121    0.532358     1  1589  1597
1588  1586  O      5.267117   -0.063485    1.014501     1  1599  1619
1589  1587  O     10.458250   -0.929485    0.025720     1  1618  1620
1590  1588  H     12.754472   -1.294117   -2.170257     2  1594
1591  1589  H      9.118091    1.673399    1.090436     2  1585
1592  1590  H      6.592246   -0.261265   -0.427030     2  1595
1593  1591  H      6.128827    3.768403    1.316606     2  1614
1594  1592  H     11.782544    4.712539    1.479906     2  1613
1595  1593  H      7.074035    2.643580    1.637082     2  1614
1596  1594  O     12.475586   -2.090121   -1.508892     1  1588  1598
1597  1595  O      7.257733    0.063485   -1.026749     1  1590  1610
1598  1596  O     10.416500    0.929485   -2.015530     1  1609  1611
1599  1597  H      8.120278    1.294117   -0.129007     2  1585
1600  1598  H     11.756659   -1.673399   -0.950814     2  1594
1601  1599  H      5.932604    0.261265    1.614220     2  1586
1602  1600  H      6.396023   -3.768403   -0.724644     2  1605
1603  1601  H      9.092206   -4.712539   -0.561344     2  1604
1604  1602  H      5.450815   -2.643580   -0.404168     2  1605
1605  1603  O      4.224214    1.979429   -0.532358     1  1607  1615
1606  1604  O      9.442067   -4.006065   -1.014501     1  1601  1617
1607  1605  O      6.283300   -3.140065   -0.025720     1  1600  1602
1608  1606  H      8.579522   -2.775433    2.170257     2  1612
1609  1607  H      4.943141    2.396151   -1.090436     2  1603
1610  1608  H     10.767196    4.330815    0.427030     2  1613
1611  1609  H     10.303777    0.301147   -1.316606     2  1596
1612  1610  H      7.607594   -0.642989   -1.479906     2  1595
1613  1611  H     11.248985    1.425970   -1.637082     2  1596
1614  1612  O      8.300636   -1.979429    1.508892     1  1606  1616
1615  1613  O     11.432683    4.006065    1.026749     1  1592  1608
1616  1614  O      6.241550    3.140065    2.015530     1  1591  1593
1617  1615  H      3.945328    2.775433    0.129007     2  1603
1618  1616  H      7.581709   -2.396151    0.950814     2  1612
1619  1617  H     10.107554   -4.330815   -1.614220     2  1604
1620  1618  H     10.570973   -0.301147    0.724644     2  1587
1621  1619  H      4.917256    0.642989    0.561344     2  1586
1622  1620  H      9.625765   -1.425970    0.404168     2  1587
1623  1621  O      8.399164    2.090121    4.614858     1  1625  1633
1624  1622  O      5.267117   -0.063485    5.097001     1  1635  1655
1625  1623  O     10.458250   -0.929485    4.108220     1  1654  1656
1626  1624  H     12.754472   -1.294117    1.912243     2  1630
1627  1625  H      9.118091    1.673399    5.172936     2  1621
1628  1626  H      6.592246   -0.261265    3.655470     2  1631
1629  1627  H      6.128827    3.768403    5.399106     2  1650
1630  1628  H     11.782544    4.712539    5.562406     2  1649
1631  1629  H      7.074035    2.643580    5.719582     2  1650
1632  1630  O     12.475586   -2.090121    2.573608     1  1624  1634
1633  1631  O      7.257733    0.063485    3.055751     1  1626  1646
1634  1632  O     10.416500    0.929485    2.066970     1  1645  1647
1635  1633  H      8.120278    1.294117    3.953493     2  1621
1636  1634  H     11.756659   -1.673399    3.131686     2  1630
1637  1635  H      5.932604    0.261265    5.696720     2  1622
1638  1636  H      6.396023   -3.768403    3.357856     2  1641
1639  1637  H      9.092206   -4.712539    3.521156     2  1640
1640  1638  H      5.450815   -2.643580    3.678332     2  1641
1641  1639  O      4.224214    1.979429    3.550142     1  1643  1651
1642  1640  O      9.442067   -4.006065    3.067999     1  1637  1653
1643  1641  O      6.283300   -3.140065    4.056780     1  1636  1638
1644  1642  H      8.579522   -2.775433    6.252757     2  1648
1645  1643  H      4.943141    2.396151    2.992064     2  1639
1646  1644  H     10.767196    4.330815    4.509530     2  1649
1647  1645  H     10.303777    0.301147    2.765894     2  1632
1648  1646  H      7.607594   -0.642989    2.602594     2  1631
1649  1647  H     11.248985    1.425970    2.445418     2  1632
1650  1648  O      8.300636   -1.979429    5.591392     1  1642  1652
1651  1649  O     11.432683    4.006065    5.109249     1  1628  1644
1652  1650  O      6.241550    3.140065    6.098030     1  1627  1629
1653  1651  H      3.945328    2.775433    4.211507     2  1639
1654  1652  H      7.581709   -2.396151    5.033314     2  1648
1655  1653  H     10.107554   -4.330815    2.468280     2  1640
1656  1654  H     10.570973   -0.301147    4.807144     2  1623
1657  1655  H      4.917256    0.642989    4.643844     2  1622
1658  1656  H      9.625765   -1.425970    4.486668     2  1623
1659  1657  O      8.399164    2.090121    8.697358     1  1661  1669
1660  1658  O      5.267117   -0.063485    9.179501     1  1671  1691
1661  1659  O     10.458250   -0.929485    8.190720     1  1690  1692
1662  1660  H     12.754472   -1.294117    5.994743     2  1666
1663  1661  H      9.118091    1.673399    9.255436     2  1657
1664  1662  H      6.592246   -0.261265    7.737970     2  1667
1665  1663  H      6.128827    3.768403    9.481606     2  1686
1666  1664  H     11.782544    4.712539    9.644906     2  1685
1667  1665  H      7.074035    2.643580    9.802082     2  1686
1668  1666  O     12.475586   -2.090121    6.656108     1  1660  1670
1669  1667  O      7.257733    0.063485    7.138251     1  1662  1682
1670  1668  O     10.416500    0.929485    6.149470     1  1681  1683
1671  1669  H      8.120278    1.294117    8.035993     2  1657
1672  1670  H     11.756659   -1.673399    7.214186     2  1666
1673  1671  H      5.932604    0.261265    9.779220     2  1658
1674  1672  H      6.396023   -3.768403    7.440356     2  1677
1675  1673  H      9.092206   -4.712539    7.603656     2  1676
1676  1674  H      5.450815   -2.643580    7.760832     2  1677
1677  1675  O      4.224214    1.979429    7.632642     1  1679  1687
1678  1676  O      9.442067   -4.006065    7.150499     1  1673  1689
1679  1677  O      6.283300   -3.140065    8.139280     1  1672  1674
1680  1678  H      8.579522   -2.775433   10.335257     2  1684
1681  1679  H      4.943141    2.396151    7.074564     2  1675
1682  1680  H     10.767196    4.330815    8.592030     2  1685
1683  1681  H     10.303777    0.301147    6.848394     2  1668
1684  1682  H      7.607594   -0.642989    6.685094     2  1667
1685  1683  H     11.248985    1.425970    6.527918     2  1668
1686  1684  O      8.300636   -1.979429    9.673892     1  1678  1688
1687  1685  O     11.432683    4.006065    9.191749     1  1664  1680
1688  1686  O      6.241550    3.140065   10.180530     1  1663  1665
1689  1687  H      3.945328    2.775433    8.294007     2  1675
1690  1688  H      7.581709   -2.396151    9.115814     2  1684
1691  1689  H     10.107554   -4.330815    6.550780     2  1676
1692  1690  H     10.570973   -0.301147    8.889644     2  1659
1693  1691  H      4.917256    0.642989    8.726344     2  1658
1694  1692  H      9.625765   -1.425970    8.569168     2  1659
1695  1693  O      8.399164    2.090121   12.779858     1  1697  1705
1696  1694  O      5.267117   -0.063485   13.262001     1  1707  1727
1697  1695  O     10.458250   -0.929485   12.273220     1  1726  1728
1698  1696  H     12.754472   -1.294117   10.077243     2  1702
1699  1697  H      9.118091    1.673399   13.337936     2  1693
1700  1698  H      6.592246   -0.261265   11.820470     2  1703
1701  1699  H      6.128827    3.768403   13.564106     2  1722
1702  1700  H     11.782544    4.712539   13.727406     2  1721
1703  1701  H      7.074035    2.643580   13.884582     2  1722
1704  1702  O     12.475586   -2.090121   10.738608     1  1696  1706
1705  1703  O      7.257733    0.063485   11.220751     1  1698  1718
1706  1704  O     10.416500    0.929485   10.231970     1  1717  1719
1707  1705  H      8.120278    1.294117   12.118493     2  1693
1708  1706  H     11.756659   -1.673399   11.296686     2  1702
1709  1707  H      5.932604    0.261265   13.861720     2  1694
1710  1708  H      6.396023   -3.768403   11.522856     2  1713
1711  1709  H      9.092206   -4.712539   11.686156     2  1712
1712  1710  H      5.450815   -2.643580   11.843332     2  1713
1713  1711  O      4.224214    1.979429   11.715142     1  1715  1723
1714  1712  O      9.442067   -4.006065   11.232999     1  1709  1725
1715  1713  O      6.283300   -3.140065   12.221780     1  1708  1710
1716  1714  H      8.579522   -2.775433   14.417757     2  1720
1717  1715  H      4.943141    2.396151   11.157064     2  1711
1718  1716  H     10.767196    4.330815   12.674530     2  1721
1719  1717  H     10.303777    0.301147   10.930894     2  1704
1720  1718  H      7.607594   -0.642989   10.767594     2  1703
1721  1719  H     11.248985    1.425970   10.610418     2  1704
1722  1720  O      8.300636   -1.979429   13.756392     1  1714  1724
1723  1721  O     11.432683    4.006065   13.274249     1  1700  1716
1724  1722  O      6.241550    3.140065   14.263030     1  1699  1701
1725  1723  H      3.945328    2.775433   12.376507     2  1711
1726  1724  H      7.581709   -2.396151   13.198314     2  1720
1727  1725  H     10.107554   -4.330815   10.633280     2  1712
1728  1726  H     10.570973   -0.301147   12.972144     2  1695
1729  1727  H      4.917256    0.642989   12.808844     2  1694
1730  1728  H      9.625765   -1.425970   12.651668     2  1695
1731  1729  O      8.399164   10.229221   -7.632642     1  1733  1741
1732  1730  O      5.267117    8.075615   -7.150499     1  1743  1763
1733  1731  O     10.458250    7.209615   -8.139280     1  1762  1764
1734  1732  H     12.754472    6.844983  -10.335257     2  1738
1735  1733  H      9.118091    9.812499   -7.074564     2  1729
1736  1734  H      6.592246    7.877835   -8.592030     2  1739
1737  1735  H      6.128827   11.907503   -6.848394     2  1758
1738  1736  H     11.782544   12.851639   -6.685094     2  1757
1739  1737  H      7.074035   10.782680   -6.527918     2  1758
1740  1738  O     12.475586    6.048979   -9.673892     1  1732  1742
1741  1739  O      7.257733    8.202585   -9.191749     1  1734  1754
1742  1740  O     10.416500    9.068585  -10.180530     1  1753  1755
1743  1741  H      8.120278    9.433217   -8.294007     2  1729
1744  1742  H     11.756659    6.465701   -9.115814     2  1738
1745  1743  H      5.932604    8.400365   -6.550780     2  1730
1746  1744  H      6.396023    4.370697   -8.889644     2  1749
1747  1745  H      9.092206    3.426561   -8.726344     2  1748
1748  1746  H      5.450815    5.495520   -8.569168     2  1749
1749  1747  O      4.224214   10.118529   -8.697358     1  1751  1759
1750  1748  O      9.442067    4.133035   -9.179501     1  1745  1761
1751  1749  O      6.283300    4.999035   -8.190720     1  1744  1746
1752  1750  H      8.579522    5.363667   -5.994743     2  1756
1753  1751  H      4.943141   10.535251   -9.255436     2  1747
1754  1752  H     10.767196   12.469915   -7.737970     2  1757
1755  1753  H     10.303777    8.440247   -9.481606     2  1740
1756  1754  H      7.607594    7.496111   -9.644906     2  1739
1757  1755  H     11.248985    9.565070   -9.802082     2  1740
1758  1756  O      8.300636    6.159671   -6.656108     1  1750  1760
1759  1757  O     11.432683   12.145165   -7.138251     1  1736  1752
1760  1758  O      6.241550   11.279165   -6.149470     1  1735  1737
1761  1759  H      3.945328   10.914533   -8.035993     2  1747
1762  1760  H      7.581709    5.742949   -7.214186     2  1756
1763  1761  H     10.107554    3.808285   -9.779220     2  1748
1764  1762  H     10.570973    7.837953   -7.440356     2  1731
1765  1763  H      4.917256    8.782089   -7.603656     2  1730
1766  1764  H      9.625765    6.713130   -7.760832     2  1731
1767  1765  O      8.399164   10.229221   -3.550142     1  1769  1777
1768  1766  O      5.267117    8.075615   -3.067999     1  1779  1799
1769  1767  O     10.458250    7.209615   -4.056780     1  1798  1800
1770  1768  H     12.754472    6.844983   -6.252757     2  1774
1771  1769  H      9.118091    9.812499   -2.992064     2  1765
1772  1770  H      6.592246    7.877835   -4.509530     2  1775
1773  1771  H      6.128827   11.907503   -2.765894     2  1794
1774  1772  H     11.782544   12.851639   -2.602594     2  1793
1775  1773  H      7.074035   10.782680   -2.445418     2  1794
1776  1774  O     12.475586    6.048979   -5.591392     1  1768  1778
1777  1775  O      7.257733    8.202585   -5.109249     1  1770  1790
1778  1776  O     10.416500    9.068585   -6.098030     1  1789  1791
1779  1777  H      8.120278    9.433217   -4.211507     2  1765
1780  1778  H     11.756659    6.465701   -5.033314     2  1774
1781  1779  H      5.932604    8.400365   -2.468280     2  1766
1782  1780  H      6.396023    4.370697   -4.807144     2  1785
1783  1781  H      9.092206    3.426561   -4.643844     2  1784
1784  1782  H      5.450815    5.495520   -4.486668     2  1785
1785  1783  O      4.224214   10.118529   -4.614858     1  1787  1795
1786  1784  O      9.442067    4.133035   -5.097001     1  1781  1797
1787  1785  O      6.283300    4.999035   -4.108220     1  1780  1782
1788  1786  H      8.579522    5.363667   -1.912243     2  1792
1789  1787  H      4.943141   10.535251   -5.172936     2  1783
1790  1788  H     10.767196   12.469915   -3.655470     2  1793
1791  1789  H     10.303777    8.440247   -5.399106     2  1776
1792  1790  H      7.607594    7.496111   -5.562406     2  1775
1793  1791  H     11.248985    9.565070   -5.719582     2  1776
1794  1792  O      8.300636    6.159671   -2.573608     1  1786  1796
1795  1793  O     11.432683   12.145165   -3.055751     1  1772  1788
1796  1794  O      6.241550   11.279165   -2.066970     1  1771  1773
1797  1795  H      3.945328   10.914533   -3.953493     2  1783
1798  1796  H      7.581709    5.742949   -3.131686     2  1792
1799  1797  H     10.107554    3.808285   -5.696720     2  1784
1800  1798  H     10.570973    7.837953   -3.357856     2  1767
1801  1799  H      4.917256    8.782089   -3.521156     2  1766
1802  1800  H      9.625765    6.713130   -3.678332     2  1767
1803  1801  O      8.399164   10.229221    0.532358     1  1805  1813
1804  1802  O      5.267117    8.075615    1.014501     1  1815  1835
1805  1803  O     10.458250    7.209615    0.025720     1  1834  1836
1806  1804  H     12.754472    6.844983   -2.170257     2  1810
1807  1805  H      9.118091    9.812499    1.090436     2  1801
1808  1806  H      6.592246    7.877835   -0.427030     2  1811
1809  1807  H      6.128827   11.907503    1.316606     2  1830
1810  1808  H     11.782544   12.851639    1.479906     2  1829
1811  1809  H      7.074035   10.782680    1.637082     2  1830
1812  1810  O     12.475586    6.048979   -1.508892     1  1804  1814
1813  1811  O      7.257733    8.202585   -1.026749     1  1806  1826
1814  1812  O     10.416500    9.068585   -2.015530     1  1825  1827
1815  1813  H      8.120278    9.433217   -0.129007     2  1801
1816  1814  H     11.756659    6.465701   -0.950814     2  1810
1817  1815  H      5.932604    8.400365    1.614220     2  1802
1818  1816  H      6.396023    4.370697   -0.724644     2  1821
1819  1817  H      9.092206    3.426561   -0.561344     2  1820
1820  1818  H      5.450815    5.495520   -0.404168     2  1821
1821  1819  O      4.224214   10.118529   -0.532358     1  1823  1831
1822  1820  O      9.442067    4.133035   -1.014501     1  1817  1833
1823  1821  O      6.283300    4.999035   -0.025720     1  1816  1818
1824  1822  H      8.579522    5.363667    2.170257     2  1828
1825  1823  H      4.943141   10.535251   -1.090436     2  1819
1826  1824  H     10.767196   12.469915    0.427030     2  1829
1827  1825  H     10.303777    8.440247   -1.316606     2  1812
1828  1826  H      7.607594    7.496111   -1.479906     2  1811
1829  1827  H     11.248985    9.565070   -1.637082     2  1812
1830  1828  O      8.300636    6.159671    1.508892     1  1822  1832
1831  1829  O     11.432683   12.145165    1.026749     1  1808  1824
1832  1830  O      6.241550   11.279165    2.015530     1  1807  1809
1833  1831  H      3.945328   10.914533    0.129007     2  1819
1834  1832  H      7.581709    5.742949    0.950814     2  1828
1835  1833  H     10.107554    3.808285   -1.614220     2  1820
1836  1834  H     10.570973    7.837953    0.724644     2  1803
1837  1835  H      4.917256    8.782089    0.561344     2  1802
1838  1836  H      9.625765    6.713130    0.404168     2  1803
1839  1837  O      8.399164   10.229221    4.614858     1  1841  1849
1840  1838  O      5.267117    8.075615    5.097001     1  1851  1871
1841  1839  O     10.458250    7.209615    4.108220     1  1870  1872
1842  1840  H     12.754472    6.844983    1.912243     2  1846
1843  1841  H      9.118091    9.812499    5.172936     2  1837
1844  1842  H      6.592246    7.877835    3.655470     2  1847
1845  1843  H      6.128827   11.907503    5.399106     2  1866
1846  1844  H     11.782544   12.851639    5.562406     2  1865
1847  1845  H      7.074035   10.782680    5.719582     2  1866
1848  1846  O     12.475586    6.048979    2.573608     1  1840  1850
1849  1847  O      7.257733    8.202585    3.055751     1  1842  1862
1850  1848  O     10.416500    9.068585    2.066970     1  1861  1863
1851  1849  H      8.120278    9.433217    3.953493     2  1837
1852  1850  H     11.756659    6.465701    3.131686     2  1846
1853  1851  H      5.932604    8.400365    5.696720     2  1838
1854  1852  H      6.396023    4.370697    3.357856     2  1857
1855  1853  H      9.092206    3.426561    3.521156     2  1856
1856  1854  H      5.450815    5.495520    3.678332     2  1857
1857  1855  O      4.224214   10.118529    3.550142     1  1859  1867
1858  1856  O      9.442067    4.133035    3.067999     1  1853  1869
1859  1857  O      6.283300    4.999035    4.056780     1  1852  1854
1860  1858  H      8.579522    5.363667    6.252757     2  1864
1861  1859  H      4.943141   10.535251    2.992064     2  1855
1862  1860  H     10.767196   12.469915    4.509530     2  1865
1863  1861  H     10.303777    8.440247    2.765894     2  1848
1864  1862  H      7.607594    7.496111    2.602594     2  1847
1865  1863  H     11.248985    9.565070    2.445418     2  1848
1866  1864  O      8.300636    6.159671    5.591392     1  1858  1868
1867  1865  O     11.432683   12.145165    5.109249     1  1844  1860
1868  1866  O      6.241550   11.279165    6.098030     1  1843  1845
1869  1867  H      3.945328   10.914533    4.211507     2  1855
1870  1868  H      7.581709    5.742949    5.033314     2  1864
1871  1869  H     10.107554    3.808285    2.468280     2  1856
1872  1870  H     10.570973    7.837953    4.807144     2  1839
1873  1871  H      4.917256    8.782089    4.643844     2  1838
1874  1872  H      9.625765    6.713130    4.486668     2  1839
1875  1873  O      8.399164   10.229221    8.697358     1  1877  1885
1876  1874  O      5.267117    8.075615    9.179501     1  1887  1907
1877  1875  O     10.458250    7.209615    8.190720     1  1906  1908
1878  1876  H     12.754472    6.844983    5.994743     2  1882
1879  1877  H      9.118091    9.812499    9.255436     2  1873
1880  1878  H      6.592246    7.877835    7.737970     2  1883
1881  1879  H      6.128827   11.907503    9.481606     2  1902
1882  1880  H     11.782544   12.851639    9.644906     2  1901
1883  1881  H      7.074035   10.782680    9.802082     2  1902
1884  1882  O     12.475586    6.048979    6.656108     1  1876  1886
1885  1883  O      7.257733    8.202585    7.138251     1  1878  1898
1886  1884  O     10.416500    9.068585    6.149470     1  1897  1899
1887  1885  H      8.120278    9.433217    8.035993     2  1873
1888  1886  H     11.756659    6.465701    7.214186     2  1882
1889  1887  H      5.932604    8.400365    9.779220     2  1874
1890  1888  H      6.396023    4.370697    7.440356     2  1893
1891  1889  H      9.092206    3.426561    7.603656     2  1892
1892  1890  H      5.450815    5.495520    7.760832     2  1893
1893  1891  O      4.224214   10.118529    7.632642     1  1895  1903
1894  1892  O      9.442067    4.133035    7.150499     1  1889  1905
1895  1893  O      6.283300    4.999035    8.139280     1  1888  1890
1896  1894  H      8.579522    5.363667   10.335257     2  1900
1897  1895  H      4.943141   10.535251    7.074564     2  1891
1898  1896  H     10.767196   12.469915    8.592030     2  1901
1899  1897  H     10.303777    8.440247    6.848394     2  1884
1900  1898  H      7.607594    7.496111    6.685094     2  1883
1901  1899  H     11.248985    9.565070    6.527918     2  1884
1902  1900  O      8.300636    6.159671    9.673892     1  1894  1904
1903  1901  O     11.432683   12.145165    9.191749     1  1880  1896
1904  1902  O      6.241550   11.279165   10.180530     1  1879  1881
1905  1903  H      3.945328   10.914533    8.294007     2  1891
1906  1904  H      7.581709    5.742949    9.115814     2  1900
1907  1905  H     10.107554    3.808285    6.550780     2  1892
1908  1906  H     10.570973    7.837953    8.889644     2  1875
1909  1907  H      4.917256    8.782089    8.726344     2  1874
1910  1908  H      9.625765    6.713130    8.569168     2  1875
1911  1909  O      8.399164   10.229221   12.779858     1  1913  1921
1912  1910  O      5.267117    8.075615   13.262001     1  1923  1943
1913  1911  O     10.458250    7.209615   12.273220     1  1942  1944
1914  1912  H     12.754472    6.844983   10.077243     2  1918
1915  1913  H      9.118091    9.812499   13.337936     2  1909
1916  1914  H      6.592246    7.877835   11.820470     2  1919
1917  1915  H      6.128827   11.907503   13.564106     2  1938
1918  1916  H     11.782544   12.851639   13.727406     2  1937
1919  1917  H      7.074035   10.782680   13.884582     2  1938
1920  1918  O     12.475586    6.048979   10.738608     1  1912  1922
1921  1919  O      7.257733    8.202585   11.220751     1  1914  1934
1922  1920  O     10.416500    9.068585   10.231970     1  1933  1935
1923  1921  H      8.120278    9.433217   12.118493     2  1909
1924  1922  H     11.756659    6.465701   11.296686     2  1918
1925  1923  H      5.932604    8.400365   13.861720     2  1910
1926  1924  H      6.396023    4.370697   11.522856     2  1929
1927  1925  H      9.092206    3.426561   11.686156     2  1928
1928  1926  H      5.450815    5.495520   11.843332     2  1929
1929  1927  O      4.224214   10.118529   11.715142     1  1931  1939
1930  1928  O      9.442067    4.133035   11.232999     1  1925  1941
1931  1929  O      6.283300    4.999035   12.221780     1  1924  1926
1932  1930  H      8.579522    5.363667   14.417757     2  1936
1933  1931  H      4.943141   10.535251   11.157064     2  1927
1934  1932  H     10.767196   12.469915   12.674530     2  1937
1935  1933  H     10.303777    8.440247   10.930894     2  1920
1936  1934  H      7.607594    7.496111   10.767594     2  1919
1937  1935  H     11.248985    9.565070   10.610418     2  1920
1938  1936  O      8.300636    6.159671   13.756392     1  1930  1940
1939  1937  O     11.432683   12.145165   13.274249     1  1916  1932
1940  1938  O      6.241550   11.279165   14.263030     1  1915  1917
1941  1939  H      3.945328   10.914533   12.376507     2  1927
1942  1940  H      7.581709    5.742949   13.198314     2  1936
1943  1941  H     10.107554    3.808285   10.633280     2  1928
1944  1942  H     10.570973    7.837953   12.972144     2  1911
1945  1943  H      4.917256    8.782089   12.808844     2  1910
1946  1944  H      9.625765    6.713130   12.651668     2  1911
1947