1   648  Water Cubic Box (18.643 Ang, 216 AMOEBA)
2     1  O      8.679662    7.087692   -0.696862     1     2     3
3     2  H      7.809455    6.755792   -0.382259     2     1
4     3  H      8.722232    6.814243   -1.617561     2     1
5     4  O     -0.117313    8.244447    6.837616     1     5     6
6     5  H      0.216892    7.895445    6.050027     2     4
7     6  H      0.444268    7.826013    7.530196     2     4
8     7  O      8.379057   -0.092611    6.814631     1     8     9
9     8  H      9.340423    0.098069    6.734062     2     7
10     9  H      7.939619    0.573676    6.269838     2     7
11    10  O      6.589952    1.844323   -6.923167     1    11    12
12    11  H      5.885429    2.402305   -6.717934     2    10
13    12  H      6.181533    1.062747   -7.273678     2    10
14    13  O      7.146600    5.753582    2.331517     1    14    15
15    14  H      6.368123    6.126035    2.862678     2    13
16    15  H      7.025018    6.294645    1.518196     2    13
17    16  O     -2.426581   -8.504195   -2.504834     1    17    18
18    17  H     -1.692063   -8.368252   -3.058292     2    16
19    18  H     -2.793207   -7.602469   -2.403097     2    16
20    19  O     -8.038375   -3.605589    2.303691     1    20    21
21    20  H     -8.113753   -4.248127    3.018494     2    19
22    21  H     -7.619392   -2.863004    2.709622     2    19
23    22  O     -1.480631    8.244085   -8.272215     1    23    24
24    23  H     -2.090204    8.687978   -7.676996     2    22
25    24  H     -0.700878    8.823325   -8.322213     2    22
26    25  O     -3.741962   -2.777830   -2.326319     1    26    27
27    26  H     -4.620456   -2.444778   -2.390519     2    25
28    27  H     -3.728921   -3.160952   -1.433101     2    25
29    28  O     -6.467812   -5.265942    0.408263     1    29    30
30    29  H     -6.585076   -4.796537   -0.413008     2    28
31    30  H     -7.021252   -4.752640    1.007958     2    28
32    31  O      9.273577    5.342431    4.055460     1    32    33
33    32  H      8.645939    5.466500    4.837640     2    31
34    33  H      8.741774    5.686149    3.302820     2    31
35    34  O      1.830160    4.276731   -6.993499     1    35    36
36    35  H      1.703275    5.223773   -6.703852     2    34
37    36  H      2.408113    3.853447   -6.383339     2    34
38    37  O      1.964382    6.832988    8.373101     1    38    39
39    38  H      2.496135    7.215781    9.056298     2    37
40    39  H      1.811283    5.905846    8.573539     2    37
41    40  O      5.405568    4.388994    7.932737     1    41    42
42    41  H      5.537380    3.438955    7.781311     2    40
43    42  H      4.755156    4.734908    7.290617     2    40
44    43  O      3.229998    2.928417   -1.090650     1    44    45
45    44  H      3.931090    3.198265   -1.702769     2    43
46    45  H      3.004438    3.708969   -0.493266     2    43
47    46  O      7.462400    5.262829    6.131170     1    47    48
48    47  H      8.025650    5.588493    6.881770     2    46
49    48  H      6.935076    4.455766    6.325405     2    46
50    49  O     -8.864042    7.023845   -6.659632     1    50    51
51    50  H     -8.370939    6.372557   -7.141895     2    49
52    51  H     -9.489800    7.315873   -7.293125     2    49
53    52  O     -4.526299    3.549989    8.030031     1    53    54
54    53  H     -5.169770    4.224127    7.731323     2    52
55    54  H     -4.262096    3.801892    8.884875     2    52
56    55  O      4.823286   -1.386218    4.038464     1    56    57
57    56  H      5.493155   -0.669965    4.013081     2    55
58    57  H      4.187463   -1.101832    3.338433     2    55
59    58  O     -2.151150   -2.017060   -8.593685     1    59    60
60    59  H     -2.475709   -2.320356   -7.783564     2    58
61    60  H     -2.650484   -2.434614   -9.307384     2    58
62    61  O      1.944893    4.933226    0.497910     1    62    63
63    62  H      2.553221    5.263352    1.205303     2    61
64    63  H      2.082534    5.590999   -0.202171     2    61
65    64  O     -6.827006   -5.285917   -2.371899     1    65    66
66    65  H     -7.405873   -6.022738   -2.075913     2    64
67    66  H     -6.398443   -5.453726   -3.235054     2    64
68    67  O     -8.538047   -7.577917   -1.688532     1    68    69
69    68  H     -8.075591   -8.448260   -1.513455     2    67
70    69  H     -9.389507   -7.836271   -2.051835     2    67
71    70  O     -6.916556   -1.100882   -5.168782     1    71    72
72    71  H     -6.365888   -1.659366   -5.746210     2    70
73    72  H     -6.538885   -0.249374   -5.325993     2    70
74    73  O      6.330290   -9.323893   -6.416630     1    74    75
75    74  H      7.026026   -9.680578   -7.007727     2    73
76    75  H      6.812488   -8.683594   -5.925799     2    73
77    76  O     -2.424345   -5.918126    2.701855     1    77    78
78    77  H     -1.613829   -5.486394    2.503024     2    76
79    78  H     -3.144797   -5.307275    2.618121     2    76
80    79  O      0.637202   -6.080457    5.849135     1    80    81
81    80  H      0.892312   -6.092342    4.907709     2    79
82    81  H     -0.339074   -5.838972    5.853292     2    79
83    82  O      5.199216   -2.264918   -0.138343     1    83    84
84    83  H      5.802838   -2.788698   -0.697536     2    82
85    84  H      5.670340   -1.679393    0.462296     2    82
86    85  O      0.510145    7.629450    4.054500     1    86    87
87    86  H     -0.071135    8.146563    3.452959     2    85
88    87  H      1.464962    7.740819    3.669172     2    85
89    88  O      3.146724    8.895843    6.526257     1    89    90
90    89  H      3.506091    8.599906    7.352942     2    88
91    90  H      2.145729    8.929622    6.682029     2    88
92    91  O      7.308541   -8.339335   -2.471342     1    92    93
93    92  H      6.562127   -8.180601   -3.062803     2    91
94    93  H      6.993025   -8.364954   -1.531235     2    91
95    94  O     -7.530792    1.069683    4.989387     1    95    96
96    95  H     -7.565406    1.971422    4.648636     2    94
97    96  H     -7.938250    0.433547    4.370266     2    94
98    97  O      4.452035    2.700609   -5.437815     1    98    99
99    98  H      4.603326    3.058652   -4.551590     2    97
100    99  H      4.386453    1.737004   -5.180419     2    97
101   100  O      8.427922   -8.619286    1.784691     1   101   102
102   101  H      8.340498   -8.005342    2.536225     2   100
103   102  H      8.496720   -9.530562    2.174667     2   100
104   103  O     -8.109456    1.753830   -3.096997     1   104   105
105   104  H     -7.245287    1.827177   -2.721417     2   103
106   105  H     -8.082178    1.783171   -4.059329     2   103
107   106  O      2.776933   -5.701955    7.748213     1   107   108
108   107  H      3.287974   -5.069688    7.233816     2   106
109   108  H      1.987041   -5.817355    7.200131     2   106
110   109  O      3.635171   -6.953519    5.339628     1   110   111
111   110  H      3.353851   -7.592789    6.031367     2   109
112   111  H      2.875801   -6.787975    4.740576     2   109
113   112  O      6.888027   -4.169023   -1.800190     1   113   114
114   113  H      7.559735   -4.813701   -2.004669     2   112
115   114  H      6.603805   -3.759237   -2.626496     2   112
116   115  O     -4.470837   -4.105640    3.415362     1   116   117
117   116  H     -4.991607   -3.358538    3.140956     2   115
118   117  H     -4.791764   -4.392214    4.254387     2   115
119   118  O      8.282263   -0.462068   -2.560579     1   119   120
120   119  H      8.776769   -1.293641   -2.335945     2   118
121   120  H      8.760297    0.384816   -2.651128     2   118
122   121  O      4.737236    1.616430    4.901115     1   122   123
123   122  H      3.969692    2.168368    5.152631     2   121
124   123  H      5.184651    2.148403    4.154746     2   121
125   124  O     -3.497332   -5.781436   -2.202713     1   125   126
126   125  H     -4.038857   -5.773824   -1.381680     2   124
127   126  H     -4.152970   -6.012265   -2.829379     2   124
128   127  O     -2.863989   -0.259334   -1.857006     1   128   129
129   128  H     -2.132201   -0.027953   -1.174211     2   127
130   129  H     -2.873625   -1.224425   -1.874253     2   127
131   130  O      1.138300    1.133100   -2.085899     1   131   132
132   131  H      1.965506    1.503520   -1.725316     2   130
133   132  H      0.420521    1.534440   -1.551356     2   130
134   133  O     -0.561328    4.590705   -2.780017     1   134   135
135   134  H     -0.061173    3.919356   -3.294128     2   133
136   135  H     -0.082763    4.733898   -1.955602     2   133
137   136  O     -6.423002   -1.705204   -2.528225     1   137   138
138   137  H     -7.233989   -1.949552   -1.975418     2   136
139   138  H     -6.678416   -1.321413   -3.351278     2   136
140   139  O     -2.772100    2.552210   -0.672282     1   140   141
141   140  H     -2.907489    3.483552   -0.385605     2   139
142   141  H     -2.977127    2.592348   -1.635820     2   139
143   142  O      6.708678   -4.852016   -8.379280     1   143   144
144   143  H      6.593474   -5.094964   -7.447187     2   142
145   144  H      6.582524   -5.591596   -8.966502     2   142
146   145  O     -8.497001   -0.440284    2.803721     1   146   147
147   146  H     -8.422350    0.331961    2.183451     2   145
148   147  H     -9.377295   -0.756160    2.677026     2   145
149   148  O      2.975383   -0.894970    6.060783     1   149   150
150   149  H      2.093991   -0.995700    5.670129     2   148
151   150  H      3.458832   -0.759248    5.263958     2   148
152   151  O     -6.085023   -1.629620    7.970284     1   152   153
153   152  H     -6.685848   -2.391830    7.820849     2   151
154   153  H     -6.177296   -1.190584    8.835912     2   151
155   154  O     -3.763523   -3.356777    8.285436     1   155   156
156   155  H     -4.660650   -3.029414    8.406662     2   154
157   156  H     -3.411834   -3.178947    7.431180     2   154
158   157  O     -1.100120   -0.320162    0.375372     1   158   159
159   158  H     -0.527013   -1.012183    0.128652     2   157
160   159  H     -0.673226    0.288559    0.934677     2   157
161   160  O      0.910209   -8.271802    1.411429     1   161   162
162   161  H      0.158544   -8.759532    1.870895     2   160
163   162  H      0.565924   -7.546113    0.944383     2   160
164   163  O      1.554065   -6.468033    3.310872     1   164   165
165   164  H      1.362455   -7.162802    2.722340     2   163
166   165  H      1.616233   -5.622409    2.872854     2   163
167   166  O      0.543127   -1.388652    4.886094     1   167   168
168   167  H      0.110320   -0.665826    5.311239     2   166
169   168  H      0.420366   -2.216367    5.267301     2   166
170   169  O      1.100526    1.019490   -9.255318     1   170   171
171   170  H      1.460815    0.575286   -8.484128     2   169
172   171  H      0.265613    0.594128   -9.297750     2   169
173   172  O     -1.842348    2.327827   -5.355326     1   173   174
174   173  H     -1.572941    2.573139   -6.288125     2   172
175   174  H     -2.216679    1.439934   -5.361006     2   172
176   175  O      2.452307   -2.814686   -6.448759     1   176   177
177   176  H      2.862295   -3.091668   -5.589336     2   175
178   177  H      2.913920   -3.262923   -7.181510     2   175
179   178  O     -2.207998   -3.112007    5.945795     1   179   180
180   179  H     -1.262203   -3.125339    6.205467     2   178
181   180  H     -2.228269   -2.421858    5.220629     2   178
182   181  O      5.845471    5.020556   -6.836491     1   182   183
183   182  H      5.557986    5.913737   -6.753889     2   181
184   183  H      5.089998    4.459153   -6.661079     2   181
185   184  O     -3.421643    4.865553    0.731755     1   185   186
186   185  H     -3.965419    4.458452    1.478214     2   184
187   186  H     -3.973445    4.958338   -0.044430     2   184
188   187  O     -2.302950   -2.349717    2.112168     1   188   189
189   188  H     -2.576438   -1.873492    2.873191     2   187
190   189  H     -1.882868   -1.715106    1.503782     2   187
191   190  O      0.305885    4.878766    3.791182     1   191   192
192   191  H      0.299338    5.855407    4.097578     2   190
193   192  H      1.169911    4.563497    4.030616     2   190
194   193  O      2.925008   -3.664845   -3.607450     1   194   195
195   194  H      3.015896   -3.916618   -2.644267     2   193
196   195  H      2.353923   -2.889459   -3.518284     2   193
197   196  O      1.111505   -4.070255   -9.085693     1   197   198
198   197  H      2.084905   -4.227348   -9.180249     2   196
199   198  H      0.897072   -4.902218   -8.740523     2   196
200   199  O     -4.992929   -1.974219   -7.099668     1   200   201
201   200  H     -5.173269   -1.186309   -7.673625     2   199
202   201  H     -5.070893   -2.753273   -7.658821     2   199
203   202  O      4.730983    1.478420    0.720986     1   203   204
204   203  H      4.271686    1.988265    0.034225     2   202
205   204  H      4.117413    0.788607    1.061818     2   202
206   205  O      1.421583   -0.176666   -6.729105     1   206   207
207   206  H      1.217660    0.394331   -5.978213     2   205
208   207  H      1.948444   -0.877988   -6.400659     2   205
209   208  O     -7.093223   -8.541193    4.116187     1   209   210
210   209  H     -7.074252   -8.047477    3.242159     2   208
211   210  H     -6.153142   -8.537148    4.455550     2   208
212   211  O      8.382540   -6.460958    3.765735     1   212   213
213   212  H      9.258625   -6.141972    4.060763     2   211
214   213  H      7.637364   -6.217910    4.407852     2   211
215   214  O     -4.320241    4.037137    3.297092     1   215   216
216   215  H     -3.750151    4.141786    4.105470     2   214
217   216  H     -5.172925    4.455578    3.488906     2   214
218   217  O      5.581877    1.781994    7.505132     1   218   219
219   218  H      5.017196    1.139584    8.120950     2   217
220   219  H      5.330781    1.591217    6.595286     2   217
221   220  O     -0.734443    1.125031    4.884666     1   221   222
222   221  H     -0.239224    1.540322    4.142070     2   220
223   222  H     -0.961628    1.783437    5.554548     2   220
224   223  O      6.831005   -9.249970    4.497165     1   224   225
225   224  H      6.836746   -9.068011    5.427146     2   223
226   225  H      7.668067   -9.652510    4.249957     2   223
227   226  O      2.714055   -3.677581    1.962003     1   227   228
228   227  H      3.333432   -3.851775    2.663540     2   226
229   228  H      3.095021   -3.978526    1.102566     2   226
230   229  O     -1.364034   -5.762724   -5.514747     1   230   231
231   230  H     -2.238584   -5.409106   -5.314718     2   229
232   231  H     -0.948185   -4.908428   -5.559580     2   229
233   232  O     -3.623435   -8.061229    1.383141     1   233   234
234   233  H     -3.132847   -7.446722    1.857906     2   232
235   234  H     -4.307943   -7.546630    0.933298     2   232
236   235  O      5.717894    6.958376    4.528556     1   236   237
237   236  H      5.852657    7.879846    4.341790     2   235
238   237  H      6.443636    6.708413    5.135144     2   235
239   238  O      8.121415    8.262619   -8.483986     1   239   240
240   239  H      8.585190    8.939651   -8.974230     2   238
241   240  H      7.560207    7.748539   -9.044644     2   238
242   241  O     -5.111889   -0.352865    5.807903     1   242   243
243   242  H     -5.940048    0.102298    5.569630     2   241
244   243  H     -5.349104   -1.014090    6.507582     2   241
245   244  O      0.327324    2.563438    0.113251     1   245   246
246   245  H     -0.633994    2.522136   -0.069385     2   244
247   246  H      0.724331    3.482989    0.160564     2   244
248   247  O     -6.003367   -7.683112   -8.874252     1   248   249
249   248  H     -6.987751   -7.912403   -8.892689     2   247
250   249  H     -5.699015   -8.504722   -8.558813     2   247
251   250  O      0.789377   -6.357883   -7.563043     1   251   252
252   251  H     -0.151101   -6.341313   -7.440906     2   250
253   252  H      1.090881   -5.879281   -6.770796     2   250
254   253  O      5.045666    7.219298   -5.151826     1   254   255
255   254  H      5.598994    7.846492   -5.618276     2   253
256   255  H      5.480466    6.978976   -4.337211     2   253
257   256  O      1.286092    6.990271   -6.806004     1   257   258
258   257  H      0.481329    7.140371   -7.345224     2   256
259   258  H      1.716012    7.791024   -6.762706     2   256
260   259  O     -3.198783   -9.175883   -6.334156     1   260   261
261   260  H     -3.032721   -8.198157   -6.198635     2   259
262   261  H     -3.084774   -9.539992   -5.434969     2   259
263   262  O     -2.002554   -5.668583    5.440781     1   263   264
264   263  H     -2.347493   -4.756386    5.542471     2   262
265   264  H     -2.133027   -6.049986    4.540349     2   262
266   265  O      6.174952   -8.574733    0.210584     1   266   267
267   266  H      5.358389   -8.191902    0.557392     2   265
268   267  H      6.760918   -8.561710    0.943985     2   265
269   268  O     -6.278610    6.057339    4.042358     1   269   270
270   269  H     -6.169211    6.708022    3.383078     2   268
271   270  H     -7.221766    5.771239    4.032205     2   268
272   271  O      0.124733   -5.816398    0.203961     1   272   273
273   272  H      0.029974   -5.049468    0.786871     2   271
274   273  H     -0.458026   -5.646677   -0.555312     2   271
275   274  O      3.839311   -0.064469    8.619720     1   275   276
276   275  H      3.586253   -0.282978    7.705313     2   274
277   276  H      3.079936    0.282626    9.065559     2   274
278   277  O      7.375986   -1.368885    4.452411     1   278   279
279   278  H      8.024931   -0.682735    4.768078     2   277
280   279  H      7.477247   -1.279372    3.493009     2   277
281   280  O      9.209092   -1.611532   -6.423337     1   281   282
282   281  H      9.487648   -2.470973   -6.800897     2   280
283   282  H      9.998917   -1.354277   -5.866779     2   280
284   283  O     -5.314625   -5.613762    7.941745     1   284   285
285   284  H     -5.589748   -6.389969    8.478078     2   283
286   285  H     -4.444519   -5.357513    8.149460     2   283
287   286  O     -3.655884    2.941259   -3.295211     1   287   288
288   287  H     -4.418712    2.528163   -3.712668     2   286
289   288  H     -2.937568    3.025005   -3.971189     2   286
290   289  O     -8.786626   -3.149090   -1.640379     1   290   291
291   290  H     -8.441651   -4.011755   -1.901885     2   289
292   291  H     -9.285717   -3.276173   -0.834535     2   289
293   292  O     -7.358188    8.239942   -2.093781     1   293   294
294   293  H     -7.811518    7.751233   -2.768278     2   292
295   294  H     -6.892430    7.625331   -1.541437     2   292
296   295  O      3.770974   -0.453172   -1.931225     1   296   297
297   296  H      4.245757   -0.966218   -1.286114     2   295
298   297  H      3.797803    0.441972   -1.542180     2   295
299   298  O      2.205813    4.098894    8.958738     1   299   300
300   299  H      3.001973    3.555440    8.746430     2   298
301   300  H      2.103639    4.243668    9.940011     2   298
302   301  O     -8.723398   -8.284874   -8.890692     1   302   303
303   302  H     -9.298972   -7.537539   -9.239127     2   301
304   303  H     -8.772683   -8.361037   -7.925940     2   301
305   304  O     -8.908952    0.807167   -7.785764     1   305   306
306   305  H     -9.061230   -0.061912   -7.422589     2   304
307   306  H     -9.534219    1.030144   -8.475490     2   304
308   307  O      9.182207   -3.418263   -8.430667     1   308   309
309   308  H      9.046738   -2.558299   -8.879898     2   307
310   309  H      8.390804   -3.958734   -8.701949     2   307
311   310  O      1.003162    9.279867   -8.313986     1   311   312
312   311  H      1.167271   10.190392   -8.070619     2   310
313   312  H      1.849962    8.761188   -8.493178     2   310
314   313  O     -1.842572    4.893383    8.198130     1   314   315
315   314  H     -2.468210    5.316242    8.833179     2   313
316   315  H     -1.155294    4.389410    8.716281     2   313
317   316  O     -4.005055   -3.953707    0.402347     1   317   318
318   317  H     -3.682148   -3.305443    1.058769     2   316
319   318  H     -4.738199   -4.452434    0.841144     2   316
320   319  O      3.511815   -7.590537   -9.004707     1   320   321
321   320  H      3.415066   -7.281286   -8.094635     2   319
322   321  H      3.251550   -6.835442   -9.579171     2   319
323   322  O     -7.614136   -7.773463    1.262079     1   323   324
324   323  H     -7.489497   -6.927033    0.753779     2   322
325   324  H     -8.528840   -8.050689    1.164710     2   322
326   325  O     -5.419143    7.061880   -5.745275     1   326   327
327   326  H     -4.504905    6.840455   -5.750772     2   325
328   327  H     -5.895918    6.221393   -5.676189     2   325
329   328  O     -9.017162    1.888781    0.937813     1   329   330
330   329  H     -9.868157    2.115056    0.623903     2   328
331   330  H     -8.466599    1.708818    0.191067     2   328
332   331  O     -8.037596   -5.106016    4.750802     1   332   333
333   332  H     -7.322228   -5.707104    5.043673     2   331
334   333  H     -8.230169   -4.481051    5.475067     2   331
335   334  O     -4.390546    1.691502   -7.756245     1   335   336
336   335  H     -3.558844    1.264966   -7.996466     2   334
337   336  H     -4.136121    2.629917   -7.760619     2   334
338   337  O     -3.975194   -6.218233   -6.927330     1   338   339
339   338  H     -3.085645   -6.066352   -7.325296     2   337
340   339  H     -4.640815   -6.676349   -7.524295     2   337
341   340  O      8.240648    5.082183   -8.857912     1   341   342
342   341  H      7.453645    5.101728   -8.259448     2   340
343   342  H      8.368223    4.228825   -9.227974     2   340
344   343  O      1.598931   -1.829796   -0.316752     1   344   345
345   344  H      1.992252   -1.475465   -1.149815     2   343
346   345  H      1.726926   -2.749881   -0.397199     2   343
347   346  O      1.433819   -1.386702   -3.304673     1   347   348
348   347  H      1.323094   -0.486757   -3.067110     2   346
349   348  H      0.623143   -1.802016   -3.264828     2   346
350   349  O      3.735991    5.554990    6.219603     1   350   351
351   350  H      3.320916    6.265941    6.761937     2   349
352   351  H      4.195666    6.053207    5.526652     2   349
353   352  O     -6.285976   -9.228132   -4.460410     1   353   354
354   353  H     -5.683885  -10.005163   -4.740870     2   352
355   354  H     -6.707036   -9.488426   -3.608438     2   352
356   355  O      4.036200   -3.378299    6.905724     1   356   357
357   356  H      3.457441   -2.618106    6.794504     2   355
358   357  H      4.929409   -2.991177    6.666963     2   355
359   358  O      0.606517    8.561279   -3.782406     1   359   360
360   359  H      0.498099    9.526035   -3.699299     2   358
361   360  H      1.288545    8.500162   -4.475972     2   358
362   361  O     -5.666717    8.368298   -8.299623     1   362   363
363   362  H     -4.926661    7.904359   -8.744783     2   361
364   363  H     -5.742748    8.095703   -7.389592     2   361
365   364  O     -3.344692    7.636718    3.475830     1   365   366
366   365  H     -4.140634    7.105012    3.296472     2   364
367   366  H     -3.350797    7.470949    4.433350     2   364
368   367  O     -1.322186    6.638182    0.028906     1   368   369
369   368  H     -1.895088    6.054034    0.554933     2   367
370   369  H     -1.928852    7.271511   -0.442137     2   367
371   370  O      8.793551    6.925450    7.841717     1   371   372
372   371  H      9.639675    7.325848    7.850680     2   370
373   372  H      8.776882    6.398711    8.674036     2   370
374   373  O     -6.322101    0.607808    1.174099     1   374   375
375   374  H     -5.647986    1.150825    1.588348     2   373
376   375  H     -5.852992   -0.060471    0.660730     2   373
377   376  O      5.685139   -3.546046   -4.128549     1   377   378
378   377  H      4.727966   -3.473549   -4.165755     2   376
379   378  H      6.024761   -2.749532   -4.610993     2   376
380   379  O      3.821999    6.538527    1.678030     1   380   381
381   380  H      3.549684    7.331168    1.175762     2   379
382   381  H      3.816423    6.788603    2.602522     2   379
383   382  O      3.892622   -7.034239   -6.415978     1   383   384
384   383  H      4.720509   -6.539827   -6.295004     2   382
385   384  H      3.262810   -6.550918   -5.890370     2   382
386   385  O      5.454437    3.881722   -2.767521     1   386   387
387   386  H      5.906266    3.240489   -3.272250     2   385
388   387  H      6.116652    4.657253   -2.669082     2   385
389   388  O     -4.179373   -8.326009    4.395005     1   389   390
390   389  H     -3.737878   -8.754475    5.134173     2   388
391   390  H     -3.934584   -8.825320    3.534465     2   388
392   391  O      7.949488   -1.353498    9.244688     1   392   393
393   392  H      7.234465   -1.100736    9.869694     2   391
394   393  H      8.010855   -0.754076    8.476271     2   391
395   394  O      4.498603   -4.219267    3.963173     1   395   396
396   395  H      4.895226   -3.311215    4.147093     2   394
397   396  H      4.802371   -4.871698    4.671292     2   394
398   397  O     -4.307250    7.384668   -2.879462     1   398   399
399   398  H     -3.402854    7.237543   -3.252031     2   397
400   399  H     -4.143231    7.834459   -2.019767     2   397
401   400  O      2.868752   -0.418389    1.909340     1   401   402
402   401  H      2.544472   -0.880398    1.179279     2   400
403   402  H      2.082841   -0.227627    2.457964     2   400
404   403  O      7.961389    1.611971    4.525253     1   404   405
405   404  H      7.498497    1.833174    3.728113     2   403
406   405  H      8.841880    2.050996    4.576281     2   403
407   406  O      2.692467   -4.517946   -0.884665     1   407   408
408   407  H      1.789435   -4.835617   -0.587396     2   406
409   408  H      3.330887   -5.126025   -0.474679     2   406
410   409  O      0.711797    1.680547   -4.780435     1   410   411
411   410  H      0.854596    1.567911   -3.850059     2   409
412   411  H     -0.187286    1.868256   -4.936632     2   409
413   412  O      4.558200   -0.044434   -4.673875     1   413   414
414   413  H      5.376141   -0.551202   -4.913295     2   412
415   414  H      4.409600   -0.197728   -3.739555     2   412
416   415  O      7.109730    0.453475   -0.268844     1   416   417
417   416  H      6.996444    0.098599   -1.119484     2   415
418   417  H      6.343115    1.050849   -0.110689     2   415
419   418  O     -2.549577   -0.200852   -4.492507     1   419   420
420   419  H     -3.199039   -0.856439   -4.888752     2   418
421   420  H     -2.605120   -0.151501   -3.534000     2   418
422   421  O     -8.527353    4.524174   -2.347408     1   422   423
423   422  H     -7.662213    4.342466   -2.104852     2   421
424   423  H     -8.794374    3.696793   -2.795740     2   421
425   424  O     -2.820431   -0.700478    4.413266     1   425   426
426   425  H     -2.088343   -0.069797    4.530521     2   424
427   426  H     -3.535913   -0.413547    5.069151     2   424
428   427  O      6.924598   -1.285634   -4.901833     1   428   429
429   428  H      7.496477   -0.831510   -4.206076     2   427
430   429  H      7.527035   -1.446676   -5.677236     2   427
431   430  O     -5.353763    6.572088    6.734366     1   431   432
432   431  H     -4.428432    6.663173    6.834862     2   430
433   432  H     -5.603600    6.385787    5.822425     2   430
434   433  O      7.661597    2.386104    9.175259     1   434   435
435   434  H      7.321694    2.395921   10.055536     2   433
436   435  H      6.959141    2.102200    8.533079     2   433
437   436  O     -3.496590   -3.765912   -4.994838     1   437   438
438   437  H     -3.612181   -3.620689   -4.036115     2   436
439   438  H     -4.323649   -3.527816   -5.463213     2   436
440   439  O     -9.351953    8.343146    3.704719     1   440   441
441   440  H     -8.465363    8.758592    3.736785     2   439
442   441  H     -9.159223    7.399420    3.880808     2   439
443   442  O     -0.957571   -5.174275   -2.190170     1   443   444
444   443  H     -1.907345   -5.209294   -2.303164     2   442
445   444  H     -0.758582   -4.314608   -2.636469     2   442
446   445  O      5.048831   -7.988284    2.587515     1   446   447
447   446  H      5.870168   -8.296198    3.043816     2   445
448   447  H      4.551970   -7.498875    3.229280     2   445
449   448  O      3.705658    8.368298   -8.304931     1   449   450
450   449  H      3.860607    9.297256   -8.425405     2   448
451   450  H      3.866516    8.146007   -7.371475     2   448
452   451  O     -2.535134    7.116414    6.338590     1   452   453
453   452  H     -1.918884    7.705593    6.804078     2   451
454   453  H     -1.975225    6.330832    6.121365     2   451
455   454  O     -3.440263    7.005018    9.111704     1   455   456
456   455  H     -2.633953    7.421761    9.465848     2   454
457   456  H     -3.654896    7.513753    8.256470     2   454
458   457  O      6.452501   -5.478051   -5.722874     1   458   459
459   458  H      7.297698   -5.914122   -5.586895     2   457
460   459  H      6.253267   -4.919338   -4.937095     2   457
461   460  O     -6.528475    4.497861   -5.573636     1   461   462
462   461  H     -6.257840    4.684056   -4.656222     2   460
463   462  H     -7.247764    3.931701   -5.623068     2   460
464   463  O     -7.310706    8.183648    7.852201     1   464   465
465   464  H     -6.552879    7.735013    7.436342     2   463
466   465  H     -6.877865    8.451022    8.686616     2   463
467   466  O     -1.476441   -7.867001    7.421787     1   467   468
468   467  H     -0.852398   -8.570669    7.084405     2   466
469   468  H     -1.363740   -7.190554    6.737331     2   466
470   469  O      5.228019   -0.495870   -7.592953     1   470   471
471   470  H      4.737616   -0.538139   -6.742036     2   469
472   471  H      4.625354   -0.901329   -8.269022     2   469
473   472  O      7.566531   -1.006734    1.808213     1   473   474
474   473  H      7.657411   -1.866188    1.428564     2   472
475   474  H      7.358547   -0.388051    1.139943     2   472
476   475  O      1.850924   -5.717449   -5.035416     1   476   477
477   476  H      1.721040   -6.227449   -4.217213     2   475
478   477  H      2.199319   -4.856378   -4.692892     2   475
479   478  O     -8.904325    6.791585   -3.842866     1   479   480
480   479  H     -8.690637    5.952112   -3.490118     2   478
481   480  H     -8.676001    6.844077   -4.770651     2   478
482   481  O     -3.434304    4.397198   -7.863568     1   482   483
483   482  H     -2.634777    3.892027   -7.779256     2   481
484   483  H     -3.432847    5.161485   -7.310788     2   481
485   484  O     -7.446738    6.124823    0.150068     1   485   486
486   485  H     -7.404893    5.207959    0.481504     2   484
487   486  H     -8.405563    6.215466   -0.024439     2   484
488   487  O      0.195330   -7.307128   -3.501714     1   488   489
489   488  H     -0.240912   -6.769004   -4.243655     2   487
490   489  H     -0.194915   -6.981989   -2.679860     2   487
491   490  O      7.068819    9.130323    7.260588     1   491   492
492   491  H      6.559855    8.400987    7.699406     2   490
493   492  H      7.972497    8.829223    7.213747     2   490
494   493  O     -0.185218   -3.192290   -6.289346     1   494   495
495   494  H      0.776651   -3.073203   -6.391948     2   493
496   495  H     -0.497426   -2.964088   -7.170893     2   493
497   496  O     -2.073630    4.369672    5.251074     1   497   498
498   497  H     -1.868638    3.811508    6.060261     2   496
499   498  H     -1.253174    4.326708    4.781680     2   496
500   499  O     -0.855003    3.069108   -7.935226     1   500   501
501   500  H      0.075758    3.132202   -7.617253     2   499
502   501  H     -1.009845    2.207487   -8.320426     2   499
503   502  O     -6.328833    0.064083   -8.467228     1   503   504
504   503  H     -7.268416    0.384648   -8.383978     2   502
505   504  H     -5.825246    0.919304   -8.320175     2   502
506   505  O     -8.276352   -8.809851   -6.344910     1   506   507
507   506  H     -7.541457   -8.792368   -5.688031     2   505
508   507  H     -8.510208   -9.731116   -6.353248     2   505
509   508  O      0.463654    2.826776    7.018388     1   509   510
510   509  H      0.875324    3.588447    7.482107     2   508
511   510  H      0.770257    2.126646    7.583650     2   508
512   511  O      0.478371   -3.407198    6.910039     1   512   513
513   512  H      0.585298   -2.996750    7.756467     2   511
514   513  H      0.556531   -4.390636    7.183527     2   511
515   514  O     -1.689559    7.002511   -3.303561     1   515   516
516   515  H     -1.009152    7.635432   -3.553133     2   514
517   516  H     -1.333699    6.195680   -2.919485     2   514
518   517  O      9.000097   -6.227871    8.137681     1   518   519
519   518  H      9.373858   -6.821152    7.497417     2   517
520   519  H      8.024020   -6.011019    8.033727     2   517
521   520  O      1.272378    1.954065    3.058033     1   521   522
522   521  H      1.260842    2.615112    2.341207     2   520
523   522  H      1.890312    2.223439    3.732934     2   520
524   523  O      4.139066   -3.527427   -9.022609     1   524   525
525   524  H      4.070028   -3.499117   -9.985525     2   523
526   525  H      4.960292   -3.942364   -8.778433     2   523
527   526  O      7.176276    2.178662   -4.075940     1   527   528
528   527  H      6.995275    1.684022   -4.873223     2   526
529   528  H      7.621313    2.984315   -4.393994     2   526
530   529  O     -0.034836   -3.929919    2.148095     1   530   531
531   530  H      0.838003   -3.513346    2.259663     2   529
532   531  H     -0.654999   -3.288581    2.426748     2   529
533   532  O     -8.701616    2.795237   -5.700842     1   533   534
534   533  H     -8.848959    2.145603   -6.420186     2   532
535   534  H     -9.464654    3.362988   -5.610379     2   532
536   535  O      2.804444    8.909551   -5.635389     1   536   537
537   536  H      3.063615    9.805993   -5.770957     2   535
538   537  H      3.512196    8.486179   -5.165468     2   535
539   538  O      3.236002    8.357402    3.636639     1   539   540
540   539  H      3.450854    9.071799    3.073263     2   538
541   540  H      3.476445    8.586691    4.607935     2   538
542   541  O      5.628532    7.185941    8.510937     1   542   543
543   542  H      5.467837    6.318153    8.138885     2   541
544   543  H      4.964153    7.477925    9.150467     2   541
545   544  O     -3.767261    1.260390    2.017681     1   545   546
546   545  H     -3.707734    2.019520    2.565591     2   544
547   546  H     -3.364602    1.609935    1.212351     2   544
548   547  O      8.228917   -3.441761    0.850139     1   548   549
549   548  H      9.022130   -3.709208    1.334881     2   547
550   549  H      7.553662   -3.976731    1.276651     2   547
551   550  O     -3.004292    1.345869    7.236734     1   551   552
552   551  H     -3.715311    0.724731    6.912689     2   550
553   552  H     -3.525684    2.111901    7.538936     2   550
554   553  O      4.901423   -5.547141   -0.119795     1   554   555
555   554  H      5.327550   -5.560969    0.769770     2   553
556   555  H      5.447642   -4.930752   -0.617088     2   553
557   556  O     -3.306210    8.469477   -0.495057     1   557   558
558   557  H     -2.836855    9.122642   -1.080706     2   556
559   558  H     -3.311215    8.916887    0.353875     2   556
560   559  O     -6.572180    3.018421   -0.262079     1   560   561
561   560  H     -6.711444    2.659956    0.606460     2   559
562   561  H     -6.040782    2.473886   -0.843542     2   559
563   562  O     -5.429147   -5.967833    5.177682     1   563   564
564   563  H     -4.896648   -6.608203    4.692534     2   562
565   564  H     -5.386594   -6.130690    6.117931     2   562
566   565  O      6.054430    7.035601    0.031519     1   566   567
567   566  H      5.939348    7.951184   -0.141094     2   565
568   567  H      5.390949    6.866654    0.702638     2   565
569   568  O     -0.890229   -2.615376   -3.621726     1   569   570
570   569  H     -1.695442   -2.097314   -3.537976     2   568
571   570  H     -0.895128   -2.637531   -4.561712     2   568
572   571  O     -5.446979    0.994907   -2.106714     1   572   573
573   572  H     -4.494883    0.997912   -1.881595     2   571
574   573  H     -5.759736    0.094199   -1.919247     2   571
575   574  O     -7.517688   -4.078340    7.202707     1   575   576
576   575  H     -8.242348   -4.324693    7.729813     2   574
577   576  H     -6.924399   -4.817453    7.269430     2   574
578   577  O     -1.134884    8.628488    2.081069     1   578   579
579   578  H     -1.962897    8.634713    2.554947     2   577
580   579  H     -1.119731    7.882422    1.516003     2   577
581   580  O     -6.288317    8.011683    2.022129     1   581   582
582   581  H     -6.404647    8.858198    1.546109     2   580
583   582  H     -6.669138    7.315199    1.482614     2   580
584   583  O     -6.766934   -4.026505   -8.306645     1   584   585
585   584  H     -6.542552   -4.855702   -8.828363     2   583
586   585  H     -7.743726   -3.954163   -8.170031     2   583
587   586  O      6.895244    7.052113   -3.031289     1   587   588
588   587  H      7.810039    7.265357   -3.330751     2   586
589   588  H      6.666757    7.541675   -2.202178     2   586
590   589  O      8.003260    4.735929   -5.168656     1   590   591
591   590  H      7.233375    4.730204   -5.685772     2   589
592   591  H      8.406708    5.629580   -5.300038     2   589
593   592  O     -5.230160   -6.461196   -4.390836     1   593   594
594   593  H     -5.701559   -7.313756   -4.377348     2   592
595   594  H     -4.855545   -6.327970   -5.273444     2   592
596   595  O     -3.803496   -9.221115    7.305476     1   596   597
597   596  H     -2.934288   -8.877999    7.425047     2   595
598   597  H     -4.416066   -8.566250    7.573191     2   595
599   598  O     -5.990438   -1.574415    3.072521     1   599   600
600   599  H     -5.805447   -1.119293    3.933731     2   598
601   600  H     -6.651651   -0.947206    2.634773     2   598
602   601  O      1.155451    7.138377   -1.178317     1   602   603
603   602  H      0.330359    7.363227   -0.724568     2   601
604   603  H      1.055145    7.478676   -2.100793     2   601
605   604  O     -5.886817    5.150957   -2.997276     1   605   606
606   605  H     -5.191777    4.556623   -2.611465     2   604
607   606  H     -5.401622    6.003350   -3.064194     2   604
608   607  O      2.539927    3.387568    4.976180     1   608   609
609   608  H      1.760904    3.182324    5.589217     2   607
610   609  H      2.841539    4.315465    5.278853     2   607
611   610  O      8.331859   -7.344673   -5.188191     1   611   612
612   611  H      8.424401   -7.586778   -4.198621     2   610
613   612  H      8.911675   -7.764424   -5.823267     2   610
614   613  O     -5.774081    1.315144   -5.304553     1   614   615
615   614  H     -5.222992    1.580336   -6.077077     2   613
616   615  H     -6.219878    2.178441   -5.093360     2   613
617   616  O      6.340084   -4.926064    2.149626     1   617   618
618   617  H      5.639784   -4.766017    2.829591     2   616
619   618  H      6.883511   -5.598794    2.562820     2   616
620   619  O     -2.722394    6.614441   -5.843805     1   620   621
621   620  H     -2.332414    7.251953   -6.403722     2   619
622   621  H     -2.221682    6.596615   -5.034993     2   619
623   622  O     -1.813152    0.712824   -9.048176     1   623   624
624   623  H     -1.763921   -0.271744   -8.916841     2   622
625   624  H     -2.097796    0.860500   -9.970314     2   622
626   625  O      6.146244   -6.879929    8.376712     1   626   627
627   626  H      5.324465   -7.183905    8.841506     2   625
628   627  H      6.642264   -7.749945    8.201756     2   625
629   628  O      2.887544    8.612615    0.453821     1   629   630
630   629  H      2.452117    8.047637   -0.251289     2   628
631   630  H      2.348751    9.285636    0.895642     2   628
632   631  O     -8.475558   -8.180718    6.501232     1   632   633
633   632  H     -8.034310   -8.945692    6.891221     2   631
634   633  H     -8.173606   -8.179435    5.569319     2   631
635   634  O      6.714205   -2.947903    6.551671     1   635   636
636   635  H      7.143284   -2.459194    7.270891     2   634
637   636  H      7.212365   -2.637046    5.791018     2   634
638   637  O      6.445003   -5.462306    5.577966     1   638   639
639   638  H      6.730099   -4.696457    6.073312     2   637
640   639  H      6.099428   -6.099736    6.222859     2   637
641   640  O     -1.818761   -6.080111   -8.805420     1   641   642
642   641  H     -1.644534   -6.777931   -9.477669     2   640
643   642  H     -2.078582   -5.258591   -9.215838     2   640
644   643  O      6.037377    2.950576    2.863541     1   644   645
645   644  H      6.409766    3.757001    2.570754     2   643
646   645  H      5.577033    2.617474    2.090587     2   643
647   646  O     -7.731645    3.337668    3.301121     1   647   648
648   647  H     -8.345957    4.027222    3.589257     2   646
649   648  H     -8.130328    2.845238    2.577949     2   646
650