1  1360  PLANT SEED PROTEIN                      11-OCT-91   1CBN
2     1  N     16.864000   14.059000    3.442000    20     2     5     6     7
3     2  CH    16.868000   12.814000    4.233000    29     1     3     8
4     3  C     15.583000   12.775000    4.990000     1     2     4    12
5     4  O     15.112000   13.824000    5.431000     2     3
6     5  H     16.007000   14.241000    3.093000    21     1
7     6  H     17.087000   14.800000    3.997000    21     1
8     7  H     17.481000   14.013000    2.750000    21     1
9     8  CH    18.060000   12.807000    5.200000    25     2     9    10
10     9  O     19.233000   12.892000    4.380000    23     8    11
11    10  CH3   18.117000   11.578000    6.092000     7     8
12    11  H     19.761000   13.553000    4.647000    24     9
13    12  N     15.050000   11.574000    5.153000     3     3    13    16
14    13  CH    13.832000   11.480000    5.936000     6    12    14    17
15    14  C     14.140000   10.771000    7.259000     1    13    15    21
16    15  O     14.981000    9.844000    7.352000     2    14
17    16  H     15.438000   10.820000    4.856000     4    12
18    17  CH    12.704000   10.758000    5.178000    25    13    18    19
19    18  O     13.216000    9.504000    4.842000    23    17    20
20    19  CH3   12.269000   11.573000    3.957000     7    17
21    20  H     13.260000    9.363000    3.966000    24    18
22    21  N     13.415000   11.193000    8.281000     3    14    22    25
23    22  CH    13.564000   10.664000    9.653000     6    21    23    26
24    23  C     12.179000   10.373000   10.192000     1    22    24    28
25    24  O     11.303000   11.249000    9.999000     2    23
26    25  H     12.845000   11.899000    8.208000     4    21
27    26  CH2   14.253000   11.707000   10.547000    37    22    27
28    27  S     15.804000   12.398000    9.921000    38    26   352
29    28  N     11.998000    9.281000   10.858000     3    23    29    32
30    29  CH    10.657000    8.927000   11.341000     6    28    30    33
31    30  C     10.648000    8.749000   12.842000     1    29    31    35
32    31  O     11.615000    8.257000   13.440000     2    30
33    32  H     12.658000    8.660000   10.951000     4    28
34    33  CH2   10.137000    7.678000   10.634000    37    29    34
35    34  S      9.804000    7.928000    8.865000    38    33   291
36    35  N      9.529000    9.075000   13.506000     3    30    36    41
37    36  CH     9.474000    9.025000   14.942000    14    35    37    39
38    37  C      9.335000    7.680000   15.544000     1    36    38    42
39    38  O      9.599000    7.511000   16.761000     2    37
40    39  CH2    8.247000    9.901000   15.266000     9    36    40
41    40  CH2    7.322000    9.733000   14.055000     9    39    41
42    41  CH2    8.316000    9.745000   12.912000    15    35    40
43    42  N      8.903000    6.701000   14.772000     3    37    43    46
44    43  CH     8.706000    5.341000   15.230000     6    42    44    47
45    44  C      8.791000    4.422000   14.009000     1    43    45    50
46    45  O      8.722000    4.876000   12.867000     2    44
47    46  H      8.760000    6.855000   13.874000     4    42
48    47  CH2    7.376000    5.151000   15.947000    22    43    48
49    48  O      6.327000    5.254000   14.943000    23    47    49
50    49  H      5.605000    4.995000   15.359000    24    48
51    50  N      8.887000    3.129000   14.301000     3    44    51    54
52    51  CH     8.941000    2.087000   13.267000     6    50    52    55
53    52  C      7.653000    2.106000   12.395000     1    51    53    59
54    53  O      7.752000    2.109000   11.182000     2    52
55    54  H      8.885000    2.833000   15.164000     4    50
56    55  CH     9.193000    0.736000   13.880000     8    51    56    57
57    56  CH2   10.659000    0.726000   14.337000     9    55    58
58    57  CH3    8.877000   -0.425000   12.927000     7    55
59    58  CH3   11.293000   -0.460000   15.011000    10    56
60    59  N      6.505000    2.137000   13.069000     3    52    60    63
61    60  CH     5.250000    2.180000   12.300000     6    59    61    64
62    61  C      5.175000    3.359000   11.395000     1    60    62    67
63    62  O      4.668000    3.265000   10.240000     2    61
64    63  H      6.484000    2.127000   13.965000     4    59
65    64  CH     3.957000    2.254000   13.261000     8    60    65    66
66    65  CH3    2.665000    2.911000   12.693000     7    64
67    66  CH3    3.659000    0.894000   13.887000     7    64
68    67  N      5.634000    4.542000   11.860000     3    61    68    71
69    68  CH     5.600000    5.711000   11.016000     6    67    69    72
70    69  C      6.440000    5.499000    9.776000     1    68    70    73
71    70  O      6.036000    5.882000    8.649000     2    69
72    71  H      5.951000    4.587000   12.702000     4    67
73    72  CH3    6.029000    6.950000   11.787000     7    68
74    73  N      7.637000    4.885000    9.916000     3    69    74    77
75    74  CH     8.470000    4.577000    8.764000     6    73    75    78
76    75  C      7.775000    3.580000    7.827000     1    74    76    90
77    76  O      7.808000    3.737000    6.593000     2    75
78    77  H      7.871000    4.588000   10.735000     4    73
79    78  CH2    9.822000    3.990000    9.196000     9    74    79
80    79  CH2   10.732000    3.590000    8.052000    57    78    80
81    80  CH2   11.194000    4.706000    7.145000    56    79    81
82    81  N     12.089000    5.611000    7.863000    54    80    82    85
83    82  C     12.640000    6.702000    7.332000    53    81    83    84
84    83  N     12.441000    7.029000    6.064000    51    82    86    87
85    84  N     13.388000    7.493000    8.101000    51    82    88    89
86    85  H     12.210000    5.489000    8.766000    55    81
87    86  H     11.957000    6.523000    5.482000    52    83
88    87  H     12.852000    7.791000    5.726000    52    83
89    88  H     13.560000    7.299000    8.972000    52    84
90    89  H     13.776000    8.233000    7.727000    52    84
91    90  N      7.183000    2.517000    8.387000     3    75    91    94
92    91  CH     6.494000    1.547000    7.538000     6    90    92    95
93    92  C      5.361000    2.225000    6.739000     1    91    93    98
94    93  O      5.188000    1.983000    5.519000     2    92
95    94  H      7.178000    2.429000    9.284000     4    90
96    95  CH2    5.949000    0.424000    8.348000    22    91    96
97    96  O      7.013000   -0.267000    9.018000    23    95    97
98    97  H      6.647000   -0.871000    9.521000    24    96
99    98  N      4.630000    3.104000    7.400000     3    92    99   102
100    99  CH     3.543000    3.842000    6.717000     6    98   100   103
101   100  C      4.090000    4.782000    5.676000     1    99   101   109
102   101  O      3.493000    4.948000    4.577000     2   100
103   102  H      4.792000    3.299000    8.265000     4    98
104   103  CH2    2.688000    4.568000    7.729000     9    99   104
105   104  C      1.850000    3.647000    8.580000     1   103   105   106
106   105  O      1.578000    2.481000    8.193000     2   104
107   106  N      1.432000    4.110000    9.735000    12   104   107   108
108   107  H      0.895000    3.591000   10.299000    13   106
109   108  H      1.604000    4.977000    9.991000    13   106
110   109  N      5.227000    5.418000    5.949000     3   100   110   113
111   110  CH     5.885000    6.300000    5.014000     6   109   111   114
112   111  C      6.279000    5.536000    3.743000     1   110   112   126
113   112  O      6.056000    6.010000    2.603000     2   111
114   113  H      5.644000    5.258000    6.749000     4   109
115   114  CH2    7.101000    6.931000    5.710000    66   110   115
116   115  C      7.866000    7.849000    4.809000    11   114   116   117
117   116  C      7.543000    9.222000    4.758000    11   115   118   121
118   117  C      8.937000    7.382000    4.029000    11   115   119   122
119   118  C      8.255000   10.084000    3.930000    11   116   120   123
120   119  C      9.612000    8.210000    3.148000    11   117   120   124
121   120  C      9.288000    9.572000    3.132000    11   118   119   125
122   121  H      6.835000    9.545000    5.332000    75   116
123   122  H      9.119000    6.462000    4.064000    75   117
124   123  H      8.059000   10.985000    3.876000    75   118
125   124  H     10.316000    7.874000    2.617000    75   119
126   125  H      9.782000   10.158000    2.546000    75   120
127   126  N      6.845000    4.343000    3.922000     3   111   127   130
128   127  CH     7.273000    3.580000    2.775000     6   126   128   131
129   128  C      6.104000    3.126000    1.890000     1   127   129   137
130   129  O      6.232000    3.101000    0.670000     2   128
131   130  H      7.001000    4.035000    4.759000     4   126
132   131  CH2    8.155000    2.389000    3.190000     9   127   132
133   132  C      9.536000    2.864000    3.685000     1   131   133   134
134   133  O     10.012000    3.918000    3.277000     2   132
135   134  N     10.151000    2.008000    4.516000    12   132   135   136
136   135  H     10.997000    2.238000    4.826000    13   134
137   136  H      9.771000    1.223000    4.752000    13   134
138   137  N      4.963000    2.811000    2.510000     3   128   138   141
139   138  CH     3.781000    2.488000    1.703000     6   137   139   142
140   139  C      3.285000    3.755000    0.984000     1   138   140   145
141   140  O      2.956000    3.709000   -0.226000     2   139
142   141  H      4.885000    2.897000    3.403000     4   137
143   142  CH     2.703000    1.817000    2.546000     8   138   143   144
144   143  CH3    1.368000    1.773000    1.780000     7   142
145   144  CH3    3.143000    0.415000    2.947000     7   142
146   145  N      3.233000    4.889000    1.679000     3   139   146   149
147   146  CH     2.845000    6.154000    1.083000     6   145   147   150
148   147  C      3.666000    6.477000   -0.167000     1   146   148   152
149   148  O      3.145000    7.030000   -1.136000     2   147
150   149  H      3.478000    4.872000    2.560000     4   145
151   150  CH2    2.955000    7.268000    2.139000    37   146   151
152   151  S      2.550000    8.915000    1.589000    38   150   237
153   152  N      4.963000    6.146000   -0.123000     3   147   153   156
154   153  CH     5.821000    6.448000   -1.247000     6   152   154   157
155   154  C      5.621000    5.550000   -2.467000     1   153   155   169
156   155  O      6.034000    5.916000   -3.548000     2   154
157   156  H      5.310000    5.755000    0.616000     4   152
158   157  CH2    7.303000    6.407000   -0.775000     9   153   158
159   158  CH2    7.664000    7.571000    0.145000    57   157   159
160   159  CH2    7.896000    8.879000   -0.557000    56   158   160
161   160  N      9.136000    8.827000   -1.327000    54   159   161   164
162   161  C      9.468000    9.576000   -2.373000    53   160   162   163
163   162  N      8.599000   10.415000   -2.939000    51   161   165   166
164   163  N     10.720000    9.534000   -2.859000    51   161   167   168
165   164  H      9.722000    8.120000   -1.159000    55   160
166   165  H      7.748000   10.523000   -2.633000    52   162
167   166  H      8.876000   10.943000   -3.645000    52   162
168   167  H     11.325000    8.943000   -2.534000    52   163
169   168  H     10.924000   10.033000   -3.590000    52   163
170   169  N      5.045000    4.338000   -2.269000     3   154   170   173
171   170  CH     4.945000    3.388000   -3.380000     6   169   171   174
172   171  C      4.311000    4.002000   -4.664000     1   170   172   178
173   172  O      4.863000    3.777000   -5.745000     2   171
174   173  H      4.777000    4.111000   -1.440000     4   169
175   174  CH2    4.200000    2.125000   -2.975000     9   170   175
176   175  CH     4.927000    1.186000   -2.013000     8   174   176   177
177   176  CH3    3.983000    0.075000   -1.617000     7   175
178   177  CH3    6.163000    0.587000   -2.633000     7   175
179   178  N      3.209000    4.747000   -4.564000     3   171   179   184
180   179  CH     2.650000    5.343000   -5.802000    14   178   180   182
181   180  C      3.421000    6.525000   -6.312000     1   179   181   185
182   181  O      3.076000    7.056000   -7.383000     2   180
183   182  CH2    1.229000    5.759000   -5.431000     9   179   183
184   183  CH2    1.238000    5.886000   -3.917000     9   182   184
185   184  CH2    2.257000    4.868000   -3.439000    15   178   183
186   185  N      4.425000    7.011000   -5.556000     3   180   186   189
187   186  CH2    5.230000    8.154000   -5.956000     5   185   187
188   187  C      4.902000    9.450000   -5.259000     1   186   188   190
189   188  O      5.441000   10.510000   -5.634000     2   187
190   189  H      4.619000    6.588000   -4.776000     4   185
191   190  N      4.065000    9.392000   -4.234000     3   187   191   194
192   191  CH     3.677000   10.559000   -3.462000     6   190   192   195
193   192  C      4.903000   11.355000   -3.019000     1   191   193   199
194   193  O      5.844000   10.709000   -2.465000     2   192
195   194  H      3.688000    8.587000   -3.997000     4   190
196   195  CH     2.945000   10.108000   -2.197000    25   191   196   197
197   196  O      1.965000    9.112000   -2.559000    23   195   198
198   197  CH3    2.287000   11.257000   -1.482000     7   195
199   198  H      2.135000    8.347000   -2.156000    24   196
200   199  N      4.909000   12.659000   -3.127000     3   192   200   205
201   200  CH     6.035000   13.459000   -2.622000    14   199   201   203
202   201  C      6.362000   13.139000   -1.174000     1   200   202   206
203   202  O      5.473000   12.959000   -0.323000     2   201
204   203  CH2    5.528000   14.895000   -2.825000     9   200   204
205   204  CH2    4.614000   14.846000   -4.059000     9   203   205
206   205  CH2    3.904000   13.493000   -3.885000    15   199   204
207   206  N      7.674000   13.184000   -0.854000     3   201   207   210
208   207  CH     8.080000   12.987000    0.542000     6   206   208   211
209   208  C      7.376000   13.933000    1.480000     1   207   209   216
210   209  O      7.035000   13.564000    2.601000     2   208
211   210  H      8.294000   13.350000   -1.476000     4   206
212   211  CH2    9.625000   13.151000    0.698000     9   207   212
213   212  CH2   10.387000   12.021000    0.058000    16   211   213
214   213  C     11.885000   12.048000    0.399000    17   212   214   215
215   214  O     12.428000   13.096000    0.743000    18   213
216   215  O     12.521000   10.923000    0.293000    18   213
217   216  N      7.160000   15.194000    1.059000     3   208   217   220
218   217  CH     6.592000   16.184000    1.972000     6   216   218   221
219   218  C      5.175000   15.818000    2.410000     1   217   219   222
220   219  O      4.777000   16.010000    3.540000     2   218
221   220  H      7.505000   15.460000    0.262000     4   216
222   221  CH3    6.626000   17.598000    1.373000     7   217
223   222  N      4.377000   15.265000    1.447000     3   218   223   226
224   223  CH     3.033000   14.786000    1.800000     6   222   224   227
225   224  C      3.077000   13.514000    2.641000     1   223   225   231
226   225  O      2.310000   13.367000    3.581000     2   224
227   226  H      4.728000   15.070000    0.644000     4   222
228   227  CH2    2.186000   14.577000    0.518000     9   223   228
229   228  CH     1.814000   15.965000   -0.117000     8   227   229   230
230   229  CH3    1.222000   15.717000   -1.500000     7   228
231   230  CH3    0.623000   16.572000    0.761000     7   228
232   231  N      4.010000   12.607000    2.307000     3   224   232   235
233   232  CH     4.116000   11.434000    3.161000     6   231   233   236
234   233  C      4.590000   11.790000    4.576000     1   232   234   238
235   234  O      4.222000   11.090000    5.540000     2   233
236   235  H      4.562000   12.745000    1.613000     4   231
237   236  CH2    5.022000   10.378000    2.542000    37   232   237
238   237  S      4.343000    9.677000    1.004000    38   151   236
239   238  N      5.387000   12.845000    4.701000     3   233   239   242
240   239  CH     5.818000   13.340000    6.023000     6   238   240   243
241   240  C      4.648000   13.792000    6.870000     1   239   241   244
242   241  O      4.466000   13.329000    7.986000     2   240
243   242  H      5.625000   13.325000    3.972000     4   238
244   243  CH3    6.882000   14.427000    5.838000     7   239
245   244  N      3.829000   14.741000    6.338000     3   240   245   248
246   245  CH     2.708000   15.163000    7.150000     6   244   246   249
247   246  C      1.696000   14.058000    7.401000     1   245   247   253
248   247  O      0.984000   14.051000    8.406000     2   246
249   248  H      3.973000   15.030000    5.506000     4   244
250   249  CH     2.009000   16.426000    6.567000    25   245   250   251
251   250  O      1.678000   16.122000    5.199000    23   249   252
252   251  CH3    2.878000   17.654000    6.666000     7   249
253   252  H      1.024000   16.666000    4.925000    24   250
254   253  N      1.598000   13.082000    6.455000     3   246   254   257
255   254  CH     0.682000   12.007000    6.659000     6   253   255   258
256   255  C      1.063000   11.059000    7.808000     1   254   256   271
257   256  O      0.203000   10.507000    8.463000     2   255
258   257  H      2.114000   13.148000    5.713000     4   253
259   258  CH2    0.567000   11.223000    5.288000    66   254   259
260   259  C      0.020000    9.814000    5.251000    11   258   260   261
261   260  C     -1.332000    9.554000    5.514000    11   259   262   266
262   261  C      0.845000    8.736000    4.934000    11   259   263   267
263   262  C     -1.821000    8.250000    5.516000    11   260   264   268
264   263  C      0.385000    7.429000    4.942000    11   261   264   269
265   264  C     -0.944000    7.198000    5.246000    26   262   263   265
266   265  O     -1.387000    5.915000    5.236000    76   264   270
267   266  H     -1.936000   10.295000    5.754000    75   260
268   267  H      1.800000    8.912000    4.709000    75   261
269   268  H     -2.761000    8.080000    5.752000    75   262
270   269  H      0.976000    6.676000    4.710000    75   263
271   270  H     -0.640629    5.342006    5.000400    24   265
272   271  N      2.412000   10.870000    7.986000     3   255   272   275
273   272  CH     2.910000    9.891000    8.934000     6   271   273   276
274   273  C      3.530000   10.406000   10.229000     1   272   274   280
275   274  O      3.690000    9.603000   11.128000     2   273
276   275  H      2.981000   11.285000    7.426000     4   271
277   276  CH     4.022000    9.025000    8.261000    25   272   277   278
278   277  O      5.076000    9.886000    7.858000    23   276   279
279   278  CH3    3.492000    8.238000    7.078000     7   276
280   279  H      5.140000    9.936000    6.972000    24   277
281   280  N      3.897000   11.670000   10.231000     3   273   281   284
282   281  CH2    4.718000   12.221000   11.316000     5   280   282
283   282  C      6.221000   12.143000   11.061000     1   281   283   285
284   283  O      6.985000   12.680000   11.889000     2   282
285   284  H      3.822000   12.190000    9.480000     4   280
286   285  N      6.646000   11.509000    9.971000     3   282   286   289
287   286  CH     8.050000   11.589000    9.560000     6   285   287   290
288   287  C      8.352000   13.008000    9.148000     1   286   288   292
289   288  O      7.461000   13.875000    8.946000     2   287
290   289  H      6.035000   11.197000    9.377000     4   285
291   290  CH2    8.361000   10.618000    8.453000    37   286   291
292   291  S      7.987000    8.859000    8.836000    38    34   290
293   292  N      9.654000   13.314000    8.969000     3   287   293   296
294   293  CH    10.151000   14.634000    8.671000     6   292   294   297
295   294  C     11.203000   14.521000    7.578000     1   293   295   301
296   295  O     11.841000   13.471000    7.380000     2   294
297   296  H     10.281000   12.653000    9.095000     4   292
298   297  CH    10.736000   15.348000    9.924000     8   293   298   299
299   298  CH2   11.979000   14.637000   10.477000     9   297   300
300   299  CH3    9.649000   15.463000   10.971000     7   297
301   300  CH3   12.660000   15.418000   11.582000    10   298
302   301  N     11.425000   15.638000    6.910000     3   294   302   305
303   302  CH    12.463000   15.803000    5.900000     6   301   303   306
304   303  C     13.471000   16.800000    6.492000     1   302   304   310
305   304  O     13.052000   17.902000    6.909000     2   303
306   305  H     10.996000   16.424000    7.142000     4   301
307   306  CH    11.956000   16.343000    4.560000     8   302   307   308
308   307  CH2   10.858000   15.447000    4.003000     9   306   309
309   308  CH3   13.117000   16.476000    3.580000     7   306
310   309  CH3   10.207000   16.140000    2.798000    10   307
311   310  N     14.767000   16.445000    6.437000     3   303   311   314
312   311  CH    15.801000   17.362000    6.845000     6   310   312   315
313   312  C     16.810000   17.529000    5.720000     1   311   313   319
314   313  O     16.973000   16.619000    4.917000     2   312
315   314  H     14.991000   15.665000    6.035000     4   310
316   315  CH    16.531000   16.882000    8.157000     8   311   316   317
317   316  CH2   17.204000   15.538000    7.959000     9   315   318
318   317  CH3   15.537000   16.889000    9.316000     7   315
319   318  CH3   18.114000   15.146000    9.129000    10   316
320   319  N     17.543000   18.643000    5.681000     3   312   320   325
321   320  CH    18.540000   18.829000    4.633000    14   319   321   323
322   321  C     19.818000   18.040000    4.846000     1   320   322   326
323   322  O     20.544000   17.789000    3.880000     2   321
324   323  CH2   18.745000   20.337000    4.624000     9   320   324
325   324  CH2   18.297000   20.867000    5.945000     9   323   325
326   325  CH2   17.243000   19.870000    6.449000    15   319   324
327   326  N     20.088000   17.758000    6.098000     3   321   327   330
328   327  CH2   21.289000   16.992000    6.487000     5   326   328
329   328  C     21.016000   15.521000    6.385000     1   327   329   331
330   329  O     20.006000   15.069000    5.807000     2   328
331   330  H     19.561000   18.020000    6.792000     4   326
332   331  N     21.918000   14.714000    6.937000     3   328   332   335
333   332  CH    21.880000   13.278000    6.877000     6   331   333   336
334   333  C     21.763000   12.582000    8.249000     1   332   334   337
335   334  O     21.701000   11.347000    8.325000     2   333
336   335  H     22.666000   15.082000    7.350000     4   331
337   336  CH3   23.123000   12.725000    6.156000     7   332
338   337  N     21.717000   13.401000    9.296000     3   333   338   341
339   338  CH    21.784000   12.874000   10.644000     6   337   339   342
340   339  C     20.487000   13.107000   11.371000     1   338   340   346
341   340  O     20.199000   14.236000   11.815000     2   339
342   341  H     21.817000   14.302000    9.189000     4   337
343   342  CH    22.955000   13.572000   11.491000    25   338   343   344
344   343  O     24.152000   13.569000   10.774000    23   342   345
345   344  CH3   23.199000   12.887000   12.825000     7   342
346   345  H     24.272000   12.878000   10.240000    24   343
347   346  N     19.717000   12.035000   11.536000     3   339   347   350
348   347  CH    18.423000   12.147000   12.215000     6   346   348   351
349   348  C     18.631000   12.256000   13.710000     1   347   349   353
350   349  O     19.467000   11.511000   14.266000     2   348
351   350  H     19.946000   11.230000   11.197000     4   346
352   351  CH2   17.558000   10.937000   11.862000    37   347   352
353   352  S     17.100000   10.848000   10.110000    38    27   351
354   353  N     17.809000   13.041000   14.396000     3   348   354   359
355   354  CH    17.905000   13.205000   15.847000    14   353   355   357
356   355  C     17.324000   12.026000   16.567000     1   354   356   360
357   356  O     16.595000   11.189000   15.991000     2   355
358   357  CH2   17.191000   14.514000   16.108000     9   354   358
359   358  CH2   16.050000   14.459000   15.051000     9   357   359
360   359  CH2   16.770000   13.954000   13.805000    15   353   358
361   360  N     17.604000   11.965000   17.896000     3   355   361   364
362   361  CH2   17.204000   10.808000   18.701000     5   360   362
363   362  C     15.709000   10.570000   18.862000     1   361   363   365
364   363  O     15.280000    9.476000   19.238000     2   362
365   364  H     18.134000   12.580000   18.275000     4   360
366   365  N     14.925000   11.677000   18.645000     3   362   366   369
367   366  CH    13.469000   11.536000   18.728000     6   365   367   370
368   367  C     12.829000   11.273000   17.308000     1   366   368   374
369   368  O     11.608000   11.118000   17.270000     2   367
370   369  H     15.289000   12.435000   18.380000     4   365
371   370  CH2   12.776000   12.653000   19.456000    16   366   371
372   371  C     13.083000   14.013000   18.900000    17   370   372   373
373   372  O     14.052000   14.180000   18.165000    18   371
374   373  O     12.244000   14.902000   19.239000    18   371
375   374  N     13.661000   11.165000   16.299000     3   367   375   378
376   375  CH    13.244000   10.734000   14.972000     6   374   376   379
377   376  C     14.220000    9.671000   14.485000     1   375   377   392
378   377  O     14.905000    9.801000   13.471000     2   376
379   378  H     14.567000   11.238000   16.450000     4   374
380   379  CH2   13.122000   11.879000   13.955000    66   375   380
381   380  C     11.964000   12.785000   14.273000    11   379   381   382
382   381  C     12.048000   13.838000   15.198000    11   380   383   387
383   382  C     10.735000   12.574000   13.626000    11   380   384   388
384   383  C     10.972000   14.654000   15.465000    11   381   385   389
385   384  C      9.626000   13.383000   13.922000    11   382   385   390
386   385  C      9.756000   14.389000   14.841000    26   383   384   386
387   386  O      8.682000   15.211000   15.107000    76   385   391
388   387  H     12.927000   14.010000   15.626000    75   381
389   388  H     10.624000   11.815000   13.011000    75   382
390   389  H     11.080000   15.414000   16.094000    75   383
391   390  H      8.758000   13.221000   13.493000    75   384
392   391  H      8.359000   15.024000   15.914000    24   386
393   392  N     14.317000    8.609000   15.302000     3   376   393   396
394   393  CH    15.393000    7.618000   15.200000     6   392   394   397
395   394  C     15.157000    6.498000   14.218000     1   393   395   398
396   395  O     16.055000    5.682000   13.992000     2   394
397   396  H     13.860000    8.589000   16.099000     4   392
398   397  CH3   15.600000    7.011000   16.599000     7   393
399   398  N     13.925000    6.435000   13.670000     3   394   399   402
400   399  CH    13.501000    5.329000   12.797000    30   398   400   403
401   400  C     13.281000    5.771000   11.349000    17   399   401   409
402   401  O     13.691000    6.901000   11.001000    18   400
403   402  H     13.288000    7.025000   13.931000     4   398
404   403  CH2   12.252000    4.651000   13.386000     9   399   404
405   404  C     12.526000    4.138000   14.764000     1   403   405   406
406   405  O     13.443000    3.218000   14.924000     2   404
407   406  N     11.916000    4.601000   15.746000    12   404   407   408
408   407  H     12.053000    4.334000   16.647000    13   406
409   408  H     11.317000    5.324000   15.663000    13   406
410   409  O     12.678000    4.980000   10.600000    18   400
411   410  CH3   15.125638   -0.159000   -9.246966    83   411
412   411  CH2   16.004638    0.904000   -9.746966   107   410   412
413   412  O     15.331638    2.134000  -10.016966   104   411   413
414   413  H     15.663200    2.471930  -10.860143   105   412
415   414  O     19.951651   -2.052035   -9.690671    77   415   416
416   415  H     20.486418   -2.270414   -8.927410    78   414
417   416  H     20.000705   -2.828569  -10.248183    78   414
418   417  O     19.764698    0.402979  -10.658853    77   418   419
419   418  H     19.832484   -0.512628  -10.388110    78   417
420   419  H     19.438046    0.859026   -9.883255    78   417
421   420  O    -19.063723   -2.329637    9.613381    77   421   422
422   421  H    -19.670506   -1.589337    9.611903    78   420
423   422  H    -18.351165   -2.054741   10.190377    78   420
424   423  O    -19.779702   -9.145810    6.206141    77   424   425
425   424  H    -19.595617   -8.630965    6.991813    78   423
426   425  H    -18.936288   -9.209734    5.758036    78   423
427   426  O    -15.226864    2.665584   -0.058843    77   427   428
428   427  H    -14.378177    2.274823    0.149168    78   426
429   428  H    -15.037683    3.292859   -0.756675    78   426
430   429  O    -17.424138   -4.703269    2.412019    77   430   431
431   430  H    -17.739887   -5.597827    2.539695    78   429
432   431  H    -18.217770   -4.168296    2.398399    78   429
433   432  O    -18.266830   -7.630333    2.870436    77   433   434
434   433  H    -17.943620   -8.100470    3.639031    78   432
435   434  H    -19.089264   -8.067613    2.649933    78   432
436   435  O     -9.658898    2.903765   -5.951409    77   436   437
437   436  H     -9.463285    3.379854   -5.144373    78   435
438   437  H    -10.445255    3.327485   -6.295410    78   435
439   438  O     -3.892586    8.768123  -10.751855    77   439   440
440   439  H     -3.036239    9.081938  -10.461299    78   438
441   440  H     -4.200296    8.212650  -10.035617    78   438
442   441  O     -9.602472   -3.790599    3.848619    77   442   443
443   442  H    -10.031294   -3.512339    3.039351    78   441
444   443  H     -9.552583   -2.995600    4.379393    78   441
445   444  O     17.117429   -2.732912   -0.502518    77   445   446
446   445  H     16.185559   -2.847275   -0.316043    78   444
447   446  H     17.204132   -1.808176   -0.733988    78   444
448   447  O     19.206801    3.082092    1.647935    77   448   449
449   448  H     19.115893    2.152842    1.437072    78   447
450   449  H     18.317427    3.430455    1.585574    78   447
451   450  O      0.513668    4.121871   -0.788627    77   451   452
452   451  H      0.625548    5.042060   -0.549949    78   450
453   452  H      1.397770    3.756406   -0.756497    78   450
454   453  O      0.341221    6.118564  -10.317672    77   454   455
455   454  H      0.002708    5.525396   -9.647006    78   453
456   455  H     -0.281209    6.043261  -11.040958    78   453
457   456  O     12.471308    8.566106   -0.786656    77   457   458
458   457  H     12.319220    9.442140   -0.432162    78   456
459   458  H     13.405493    8.410036   -0.648188    78   456
460   459  O     20.158124    6.775992    3.381711    77   460   461
461   460  H     20.603133    5.930626    3.322077    78   459
462   461  H     19.952167    6.873729    4.311368    78   459
463   462  O     16.033629   -2.436019   -3.910677    77   463   464
464   463  H     15.811728   -2.166455   -3.019427    78   462
465   464  H     15.541180   -3.245566   -4.046178    78   462
466   465  O    -14.083322   -5.960975   -9.099835    77   466   467
467   466  H    -13.679225   -6.727510   -9.506483    78   465
468   467  H    -13.713940   -5.215476   -9.573143    78   465
469   468  O     13.861710   -9.335644    2.038906    77   469   470
470   469  H     13.319957   -8.693591    1.580098    78   468
471   470  H     14.376744   -9.752494    1.348103    78   468
472   471  O     -8.843922    8.982667   -5.316137    77   472   473
473   472  H     -7.916032    8.780849   -5.195629    78   471
474   473  H     -9.036284    8.702218   -6.210887    78   471
475   474  O    -13.726319    7.683388    2.196904    77   475   476
476   475  H    -13.624376    8.457596    2.750476    78   474
477   476  H    -13.282632    6.984576    2.677565    78   474
478   477  O     11.399139   -3.379143   -0.900480    77   478   479
479   478  H     11.807093   -3.583044   -1.742044    78   477
480   479  H     11.679130   -4.087087   -0.320263    78   477
481   480  O    -12.629780   -1.570218    5.126639    77   481   482
482   481  H    -12.876735   -2.232358    4.481027    78   480
483   482  H    -11.679202   -1.652495    5.203223    78   480
484   483  O    -19.226106   -2.953588   -7.872210    77   484   485
485   484  H    -18.380382   -2.704353   -8.244855    78   483
486   485  H    -19.259351   -2.501757   -7.029017    78   483
487   486  O     -9.436214    8.435700   -7.903304    77   487   488
488   487  H     -8.603295    8.630748   -8.332761    78   486
489   488  H    -10.089848    8.902202   -8.424237    78   486
490   489  O     17.221025   -8.551187    0.370808    77   490   491
491   490  H     16.560325   -9.242552    0.329308    78   489
492   491  H     16.731944   -7.742441    0.219277    78   489
493   492  O     -9.970208    5.749309    3.942564    77   493   494
494   493  H     -9.693504    6.322374    3.227537    78   492
495   494  H    -10.920737    5.688701    3.847417    78   492
496   495  O    -16.426332   -3.319424    0.256406    77   496   497
497   496  H    -16.500838   -4.025195   -0.385909    78   495
498   497  H    -16.691106   -3.719716    1.084592    78   495
499   498  O    -11.764759    8.618055    0.387084    77   499   500
500   499  H    -11.606415    7.674720    0.422844    78   498
501   500  H    -12.594516    8.739781    0.848517    78   498
502   501  O     16.465381    3.926395    1.608492    77   502   503
503   502  H     15.826378    3.275485    1.318278    78   501
504   503  H     16.043964    4.362941    2.348807    78   501
505   504  O     17.319287    0.069567   -4.954155    77   505   506
506   505  H     16.570910    0.525825   -5.338854    78   504
507   506  H     16.954343   -0.748926   -4.617825    78   504
508   507  O    -20.013478    9.200342   -9.191288    77   508   509
509   508  H    -20.367734   10.031311   -8.874702    78   507
510   509  H    -19.711745    9.390918  -10.079472    78   507
511   510  O     -6.158055    8.659702   -4.969342    77   511   512
512   511  H     -5.653751    9.473279   -4.967773    78   510
513   512  H     -5.564073    8.008444   -4.596137    78   510
514   513  O      8.789852   -5.966127   -4.455269    77   514   515
515   514  H      9.276148   -5.147560   -4.356795    78   513
516   515  H      8.152970   -5.785235   -5.146567    78   513
517   516  O    -14.848789   -5.658103   -6.534928    77   517   518
518   517  H    -14.602610   -5.756228   -7.454710    78   516
519   518  H    -15.259191   -4.794669   -6.487135    78   516
520   519  O     10.854600    6.529420   -1.610879    77   520   521
521   520  H     11.551098    7.070994   -1.239638    78   519
522   521  H     10.787086    5.783501   -1.014826    78   519
523   522  O     -1.865723    5.955365   10.246551    77   523   524
524   523  H     -2.818441    5.987322   10.333385    78   522
525   524  H     -1.617434    6.845651    9.997604    78   522
526   525  O    -19.560456   -0.511146    0.108976    77   526   527
527   526  H    -18.726904   -0.042458    0.067070    78   525
528   527  H    -19.942745   -0.399198   -0.761401    78   525
529   528  O    -13.397271   -9.047020    4.013522    77   529   530
530   529  H    -13.524956   -9.719078    4.683050    78   528
531   530  H    -13.777236   -8.254752    4.393221    78   528
532   531  O    -17.641545   -1.856715   -2.575616    77   532   533
533   532  H    -18.521523   -2.159630   -2.799477    78   531
534   533  H    -17.451354   -2.272391   -1.734621    78   531
535   534  O    -15.171112   -0.942027    0.372005    77   535   536
536   535  H    -15.381267   -0.655822    1.260911    78   534
537   536  H    -15.587507   -1.800138    0.291426    78   534
538   537  O      1.308380    2.083137   -2.897621    77   538   539
539   538  H      0.388736    2.282870   -2.722709    78   537
540   539  H      1.487897    1.301710   -2.374765    78   537
541   540  O     -1.062791    2.276601   -1.729571    77   541   542
542   541  H     -0.548880    2.958957   -1.297694    78   540
543   542  H     -1.592667    2.746559   -2.373469    78   540
544   543  O      1.662970   -5.636993   -8.718942    77   544   545
545   544  H      1.369399   -6.256602   -9.386874    78   543
546   545  H      1.685368   -4.792233   -9.168510    78   543
547   546  O      4.557395   -3.001157  -10.506106    77   547   548
548   547  H      4.531625   -2.048504  -10.595664    78   546
549   548  H      5.319411   -3.169570   -9.951847    78   546
550   549  O      7.345790    2.120700   -5.963805    77   550   551
551   550  H      6.460042    2.459432   -5.833639    78   549
552   551  H      7.239183    1.169575   -5.978908    78   549
553   552  O     19.686300   -5.041404   -2.996440    77   553   554
554   553  H     20.403851   -5.477510   -2.536914    78   552
555   554  H     18.935542   -5.131485   -2.409517    78   552
556   555  O      1.401172    0.302290    9.932766    77   556   557
557   556  H      0.632104   -0.144911    9.579525    78   555
558   557  H      1.497150    1.082413    9.386480    78   555
559   558  O     -8.787432    6.725660    1.285328    77   559   560
560   559  H     -8.794865    7.673755    1.153827    78   558
561   560  H     -9.672476    6.444273    1.053484    78   558
562   561  O      3.324418   -4.181727   -7.061907    77   562   563
563   562  H      2.829631   -4.764338   -7.638087    78   561
564   563  H      2.676454   -3.853878   -6.438297    78   561
565   564  O     -5.487632    6.625554   -9.543839    77   565   566
566   565  H     -6.053937    5.913996   -9.245145    78   564
567   566  H     -5.037690    6.268812  -10.309684    78   564
568   567  O      6.881374   -0.482273   -6.105053    77   568   569
569   568  H      7.504677   -1.075675   -5.686006    78   567
570   569  H      6.242153   -1.060525   -6.521289    78   567
571   570  O      0.320520    3.914865    4.611574    77   571   572
572   571  H     -0.055870    3.276643    5.217575    78   570
573   572  H      0.999896    3.429592    4.143397    78   570
574   573  O     -1.232585    8.562774    9.928177    77   574   575
575   574  H     -0.849879    9.217130    9.343722    78   573
576   575  H     -1.467817    9.052943   10.715979    78   573
577   576  O     16.262813    9.237012    4.012835    77   577   578
578   577  H     16.863432    8.658573    3.542837    78   576
579   578  H     15.407178    9.065167    3.619655    78   576
580   579  O    -16.305954   -2.272452  -11.224525    77   580   581
581   580  H    -15.357406   -2.146720  -11.198415    78   579
582   581  H    -16.421584   -3.152971  -11.581663    78   579
583   582  O     14.467852   -3.280085   -0.257808    77   583   584
584   583  H     13.879277   -4.000269   -0.483964    78   582
585   584  H     14.229238   -2.576558   -0.861419    78   582
586   585  O     18.691225   -3.868604    1.552034    77   586   587
587   586  H     18.386990   -3.490064    0.727182    78   585
588   587  H     19.636963   -3.720934    1.549472    78   585
589   588  O    -12.135953   -3.777636   -3.587726    77   589   590
590   589  H    -12.100280   -3.323659   -2.745785    78   588
591   590  H    -11.432759   -4.425383   -3.541093    78   588
592   591  O     14.043618    3.927265   -4.596391    77   592   593
593   592  H     14.774820    3.922304   -3.978692    78   591
594   593  H     14.384663    3.488081   -5.375518    78   591
595   594  O     14.161396   -1.728719   -5.687450    77   595   596
596   595  H     14.955197   -1.888294   -5.176914    78   594
597   596  H     13.646649   -2.529499   -5.587344    78   594
598   597  O      6.712037   -5.740270   -6.224026    77   598   599
599   598  H      6.047358   -5.251386   -6.709235    78   597
600   599  H      6.297038   -6.580394   -6.028579    78   597
601   600  O     -6.858796    5.658818    9.136779    77   601   602
602   601  H     -7.056594    4.870368    9.642203    78   600
603   602  H     -7.660998    5.836675    8.645789    78   600
604   603  O      0.536762    0.245260   -1.206381    77   604   605
605   604  H      0.187311   -0.318787   -0.516477    78   603
606   605  H     -0.163668    0.874145   -1.379972    78   603
607   606  O     -0.683644    2.289932   10.900401    77   607   608
608   607  H     -0.699977    2.259539   11.856980    78   606
609   608  H     -0.742331    1.373555   10.630141    78   606
610   609  O      8.597238    2.727347   -0.817164    77   610   611
611   610  H      8.483885    2.841227   -1.760782    78   609
612   611  H      7.714243    2.811931   -0.457445    78   609
613   612  O     20.466241    9.320333    2.450069    77   613   614
614   613  H     20.570623    8.407314    2.717898    78   612
615   614  H     19.756209    9.651988    2.999698    78   612
616   615  O     -2.221432   -2.539538  -10.639006    77   616   617
617   616  H     -1.482720   -2.675687  -11.232302    78   615
618   617  H     -2.685185   -1.785125  -11.002361    78   615
619   618  O    -11.425816   -9.012036   -9.263434    77   619   620
620   619  H    -12.177008   -9.187161   -8.696623    78   618
621   620  H    -11.771446   -8.442611   -9.950840    78   618
622   621  O     -2.384895   -6.675819    6.674819    77   622   623
623   622  H     -2.113510   -6.987519    5.811439    78   621
624   623  H     -3.289372   -6.387409    6.552458    78   621
625   624  O      0.528878   -7.200339   -6.466816    77   625   626
626   625  H      1.204565   -6.814986   -7.024653    78   624
627   626  H     -0.242537   -7.259686   -7.030403    78   624
628   627  O     -5.445315    6.852540    7.152024    77   628   629
629   628  H     -5.919176    6.454427    7.882226    78   627
630   629  H     -4.643344    6.335535    7.075992    78   627
631   630  O      0.207825    9.108325   -4.737744    77   631   632
632   631  H      0.784461    9.222843   -3.982357    78   630
633   632  H      0.397390    9.859150   -5.300380    78   630
634   633  O     16.782031    7.482314    8.580580    77   634   635
635   634  H     16.672717    7.258303    9.504756    78   633
636   635  H     16.673067    8.432785    8.549514    78   633
637   636  O    -17.414179    4.049967    1.476342    77   637   638
638   637  H    -17.307198    4.959855    1.199050    78   636
639   638  H    -16.672889    3.590224    1.082186    78   636
640   639  O    -12.626009   -7.259874  -11.032796    77   640   641
641   640  H    -13.228708   -7.443148  -11.753489    78   639
642   641  H    -12.435317   -6.325146  -11.111229    78   639
643   642  O     14.525687   -4.732271    1.969110    77   643   644
644   643  H     13.681284   -5.140420    1.777723    78   642
645   644  H     14.608777   -4.035882    1.317673    78   642
646   645  O     -9.194308   -9.328198    0.773082    77   646   647
647   646  H     -9.058340   -8.380743    0.781628    78   645
648   647  H    -10.127677   -9.435052    0.589675    78   645
649   648  O    -17.262178    9.246313    0.942625    77   649   650
650   649  H    -17.841163    9.469295    0.213729    78   648
651   650  H    -17.384691    9.956666    1.572404    78   648
652   651  O    -15.975153   -3.146116   -6.258847    77   652   653
653   652  H    -16.168602   -2.794422   -7.127824    78   651
654   653  H    -16.553722   -2.661929   -5.669735    78   651
655   654  O     19.029531    0.352527    1.102977    77   655   656
656   655  H     18.894627   -0.373361    1.712174    78   654
657   656  H     19.916578    0.222634    0.767556    78   654
658   657  O    -12.764137   -7.213427   -5.609628    77   658   659
659   658  H    -13.003580   -8.068933   -5.966013    78   657
660   659  H    -13.518731   -6.655358   -5.797725    78   657
661   660  O    -15.044019   -8.102363    6.162686    77   661   662
662   661  H    -14.795764   -7.477881    6.844319    78   660
663   662  H    -14.748177   -8.950053    6.494548    78   660
664   663  O     14.903352    4.900070    3.608474    77   664   665
665   664  H     13.961540    5.068751    3.636224    78   663
666   665  H     15.204798    5.074655    4.500036    78   663
667   666  O      0.882018    8.461491   -9.053456    77   667   668
668   667  H      0.716127    7.625328   -9.488822    78   666
669   668  H      1.621098    8.286297   -8.470960    78   666
670   669  O     19.059351    7.963804    5.693240    77   670   671
671   670  H     18.358153    8.608971    5.602069    78   669
672   671  H     19.834125    8.480939    5.913532    78   669
673   672  O     -8.296119   -6.147025    3.442369    77   673   674
674   673  H     -8.727577   -5.312745    3.626908    78   672
675   674  H     -8.091284   -6.507292    4.305203    78   672
676   675  O     19.591740    6.578851   -2.017898    77   676   677
677   676  H     19.371987    7.168901   -1.296938    78   675
678   677  H     19.765706    7.159504   -2.758715    78   675
679   678  O     10.504064    4.432115    0.114350    77   679   680
680   679  H      9.888021    3.846561   -0.325934    78   678
681   680  H     10.635136    4.038058    0.976772    78   678
682   681  N    -16.864000   23.384000   -3.442000    20   682   685   686   687
683   682  CH   -16.868000   22.139000   -4.233000    29   681   683   688
684   683  C    -15.583000   22.100000   -4.990000     1   682   684   692
685   684  O    -15.112000   23.149000   -5.431000     2   683
686   685  H    -16.007000   23.566000   -3.093000    21   681
687   686  H    -17.087000   24.125000   -3.997000    21   681
688   687  H    -17.481000   23.338000   -2.750000    21   681
689   688  CH   -18.060000   22.132000   -5.200000    25   682   689   690
690   689  O    -19.233000   22.217000   -4.380000    23   688   691
691   690  CH3  -18.117000   20.903000   -6.092000     7   688
692   691  H    -19.761000   22.878000   -4.647000    24   689
693   692  N    -15.050000   20.899000   -5.153000     3   683   693   696
694   693  CH   -13.832000   20.805000   -5.936000     6   692   694   697
695   694  C    -14.140000   20.096000   -7.259000     1   693   695   701
696   695  O    -14.981000   19.169000   -7.352000     2   694
697   696  H    -15.438000   20.145000   -4.856000     4   692
698   697  CH   -12.704000   20.083000   -5.178000    25   693   698   699
699   698  O    -13.216000   18.829000   -4.842000    23   697   700
700   699  CH3  -12.269000   20.898000   -3.957000     7   697
701   700  H    -13.260000   18.688000   -3.966000    24   698
702   701  N    -13.415000   20.518000   -8.281000     3   694   702   705
703   702  CH   -13.564000   19.989000   -9.653000     6   701   703   706
704   703  C    -12.179000   19.698000  -10.192000     1   702   704   708
705   704  O    -11.303000   20.574000   -9.999000     2   703
706   705  H    -12.845000   21.224000   -8.208000     4   701
707   706  CH2  -14.253000   21.032000  -10.547000    37   702   707
708   707  S    -15.804000   21.723000   -9.921000    38   706  1032
709   708  N    -11.998000   18.606000  -10.858000     3   703   709   712
710   709  CH   -10.657000   18.252000  -11.341000     6   708   710   713
711   710  C    -10.648000   18.074000  -12.842000     1   709   711   715
712   711  O    -11.615000   17.582000  -13.440000     2   710
713   712  H    -12.658000   17.985000  -10.951000     4   708
714   713  CH2  -10.137000   17.003000  -10.634000    37   709   714
715   714  S     -9.804000   17.253000   -8.865000    38   713   971
716   715  N     -9.529000   18.400000  -13.506000     3   710   716   721
717   716  CH    -9.474000   18.350000  -14.942000    14   715   717   719
718   717  C     -9.335000   17.005000  -15.544000     1   716   718   722
719   718  O     -9.599000   16.836000  -16.761000     2   717
720   719  CH2   -8.247000   19.226000  -15.266000     9   716   720
721   720  CH2   -7.322000   19.058000  -14.055000     9   719   721
722   721  CH2   -8.316000   19.070000  -12.912000    15   715   720
723   722  N     -8.903000   16.026000  -14.772000     3   717   723   726
724   723  CH    -8.706000   14.666000  -15.230000     6   722   724   727
725   724  C     -8.791000   13.747000  -14.009000     1   723   725   730
726   725  O     -8.722000   14.201000  -12.867000     2   724
727   726  H     -8.760000   16.180000  -13.874000     4   722
728   727  CH2   -7.376000   14.476000  -15.947000    22   723   728
729   728  O     -6.327000   14.579000  -14.943000    23   727   729
730   729  H     -5.605000   14.320000  -15.359000    24   728
731   730  N     -8.887000   12.454000  -14.301000     3   724   731   734
732   731  CH    -8.941000   11.412000  -13.267000     6   730   732   735
733   732  C     -7.653000   11.431000  -12.395000     1   731   733   739
734   733  O     -7.752000   11.434000  -11.182000     2   732
735   734  H     -8.885000   12.158000  -15.164000     4   730
736   735  CH    -9.193000   10.061000  -13.880000     8   731   736   737
737   736  CH2  -10.659000   10.051000  -14.337000     9   735   738
738   737  CH3   -8.877000    8.900000  -12.927000     7   735
739   738  CH3  -11.293000    8.865000  -15.011000    10   736
740   739  N     -6.505000   11.462000  -13.069000     3   732   740   743
741   740  CH    -5.250000   11.505000  -12.300000     6   739   741   744
742   741  C     -5.175000   12.684000  -11.395000     1   740   742   747
743   742  O     -4.668000   12.590000  -10.240000     2   741
744   743  H     -6.484000   11.452000  -13.965000     4   739
745   744  CH    -3.957000   11.579000  -13.261000     8   740   745   746
746   745  CH3   -2.665000   12.236000  -12.693000     7   744
747   746  CH3   -3.659000   10.219000  -13.887000     7   744
748   747  N     -5.634000   13.867000  -11.860000     3   741   748   751
749   748  CH    -5.600000   15.036000  -11.016000     6   747   749   752
750   749  C     -6.440000   14.824000   -9.776000     1   748   750   753
751   750  O     -6.036000   15.207000   -8.649000     2   749
752   751  H     -5.951000   13.912000  -12.702000     4   747
753   752  CH3   -6.029000   16.275000  -11.787000     7   748
754   753  N     -7.637000   14.210000   -9.916000     3   749   754   757
755   754  CH    -8.470000   13.902000   -8.764000     6   753   755   758
756   755  C     -7.775000   12.905000   -7.827000     1   754   756   770
757   756  O     -7.808000   13.062000   -6.593000     2   755
758   757  H     -7.871000   13.913000  -10.735000     4   753
759   758  CH2   -9.822000   13.315000   -9.196000     9   754   759
760   759  CH2  -10.732000   12.915000   -8.052000    57   758   760
761   760  CH2  -11.194000   14.031000   -7.145000    56   759   761
762   761  N    -12.089000   14.936000   -7.863000    54   760   762   765
763   762  C    -12.640000   16.027000   -7.332000    53   761   763   764
764   763  N    -12.441000   16.354000   -6.064000    51   762   766   767
765   764  N    -13.388000   16.818000   -8.101000    51   762   768   769
766   765  H    -12.210000   14.814000   -8.766000    55   761
767   766  H    -11.957000   15.848000   -5.482000    52   763
768   767  H    -12.852000   17.116000   -5.726000    52   763
769   768  H    -13.560000   16.624000   -8.972000    52   764
770   769  H    -13.776000   17.558000   -7.727000    52   764
771   770  N     -7.183000   11.842000   -8.387000     3   755   771   774
772   771  CH    -6.494000   10.872000   -7.538000     6   770   772   775
773   772  C     -5.361000   11.550000   -6.739000     1   771   773   778
774   773  O     -5.188000   11.308000   -5.519000     2   772
775   774  H     -7.178000   11.754000   -9.284000     4   770
776   775  CH2   -5.949000    9.749000   -8.348000    22   771   776
777   776  O     -7.013000    9.058000   -9.018000    23   775   777
778   777  H     -6.647000    8.454000   -9.521000    24   776
779   778  N     -4.630000   12.429000   -7.400000     3   772   779   782
780   779  CH    -3.543000   13.167000   -6.717000     6   778   780   783
781   780  C     -4.090000   14.107000   -5.676000     1   779   781   789
782   781  O     -3.493000   14.273000   -4.577000     2   780
783   782  H     -4.792000   12.624000   -8.265000     4   778
784   783  CH2   -2.688000   13.893000   -7.729000     9   779   784
785   784  C     -1.850000   12.972000   -8.580000     1   783   785   786
786   785  O     -1.578000   11.806000   -8.193000     2   784
787   786  N     -1.432000   13.435000   -9.735000    12   784   787   788
788   787  H     -0.895000   12.916000  -10.299000    13   786
789   788  H     -1.604000   14.302000   -9.991000    13   786
790   789  N     -5.227000   14.743000   -5.949000     3   780   790   793
791   790  CH    -5.885000   15.625000   -5.014000     6   789   791   794
792   791  C     -6.279000   14.861000   -3.743000     1   790   792   806
793   792  O     -6.056000   15.335000   -2.603000     2   791
794   793  H     -5.644000   14.583000   -6.749000     4   789
795   794  CH2   -7.101000   16.256000   -5.710000    66   790   795
796   795  C     -7.866000   17.174000   -4.809000    11   794   796   797
797   796  C     -7.543000   18.547000   -4.758000    11   795   798   801
798   797  C     -8.937000   16.707000   -4.029000    11   795   799   802
799   798  C     -8.255000   19.409000   -3.930000    11   796   800   803
800   799  C     -9.612000   17.535000   -3.148000    11   797   800   804
801   800  C     -9.288000   18.897000   -3.132000    11   798   799   805
802   801  H     -6.835000   18.870000   -5.332000    75   796
803   802  H     -9.119000   15.787000   -4.064000    75   797
804   803  H     -8.059000   20.310000   -3.876000    75   798
805   804  H    -10.316000   17.199000   -2.617000    75   799
806   805  H     -9.782000   19.483000   -2.546000    75   800
807   806  N     -6.845000   13.668000   -3.922000     3   791   807   810
808   807  CH    -7.273000   12.905000   -2.775000     6   806   808   811
809   808  C     -6.104000   12.451000   -1.890000     1   807   809   817
810   809  O     -6.232000   12.426000   -0.670000     2   808
811   810  H     -7.001000   13.360000   -4.759000     4   806
812   811  CH2   -8.155000   11.714000   -3.190000     9   807   812
813   812  C     -9.536000   12.189000   -3.685000     1   811   813   814
814   813  O    -10.012000   13.243000   -3.277000     2   812
815   814  N    -10.151000   11.333000   -4.516000    12   812   815   816
816   815  H    -10.997000   11.563000   -4.826000    13   814
817   816  H     -9.771000   10.548000   -4.752000    13   814
818   817  N     -4.963000   12.136000   -2.510000     3   808   818   821
819   818  CH    -3.781000   11.813000   -1.703000     6   817   819   822
820   819  C     -3.285000   13.080000   -0.984000     1   818   820   825
821   820  O     -2.956000   13.034000    0.226000     2   819
822   821  H     -4.885000   12.222000   -3.403000     4   817
823   822  CH    -2.703000   11.142000   -2.546000     8   818   823   824
824   823  CH3   -1.368000   11.098000   -1.780000     7   822
825   824  CH3   -3.143000    9.740000   -2.947000     7   822
826   825  N     -3.233000   14.214000   -1.679000     3   819   826   829
827   826  CH    -2.845000   15.479000   -1.083000     6   825   827   830
828   827  C     -3.666000   15.802000    0.167000     1   826   828   832
829   828  O     -3.145000   16.355000    1.136000     2   827
830   829  H     -3.478000   14.197000   -2.560000     4   825
831   830  CH2   -2.955000   16.593000   -2.139000    37   826   831
832   831  S     -2.550000   18.240000   -1.589000    38   830   917
833   832  N     -4.963000   15.471000    0.123000     3   827   833   836
834   833  CH    -5.821000   15.773000    1.247000     6   832   834   837
835   834  C     -5.621000   14.875000    2.467000     1   833   835   849
836   835  O     -6.034000   15.241000    3.548000     2   834
837   836  H     -5.310000   15.080000   -0.616000     4   832
838   837  CH2   -7.303000   15.732000    0.775000     9   833   838
839   838  CH2   -7.664000   16.896000   -0.145000    57   837   839
840   839  CH2   -7.896000   18.204000    0.557000    56   838   840
841   840  N     -9.136000   18.152000    1.327000    54   839   841   844
842   841  C     -9.468000   18.901000    2.373000    53   840   842   843
843   842  N     -8.599000   19.740000    2.939000    51   841   845   846
844   843  N    -10.720000   18.859000    2.859000    51   841   847   848
845   844  H     -9.722000   17.445000    1.159000    55   840
846   845  H     -7.748000   19.848000    2.633000    52   842
847   846  H     -8.876000   20.268000    3.645000    52   842
848   847  H    -11.325000   18.268000    2.534000    52   843
849   848  H    -10.924000   19.358000    3.590000    52   843
850   849  N     -5.045000   13.663000    2.269000     3   834   850   853
851   850  CH    -4.945000   12.713000    3.380000     6   849   851   854
852   851  C     -4.311000   13.327000    4.664000     1   850   852   858
853   852  O     -4.863000   13.102000    5.745000     2   851
854   853  H     -4.777000   13.436000    1.440000     4   849
855   854  CH2   -4.200000   11.450000    2.975000     9   850   855
856   855  CH    -4.927000   10.511000    2.013000     8   854   856   857
857   856  CH3   -3.983000    9.400000    1.617000     7   855
858   857  CH3   -6.163000    9.912000    2.633000     7   855
859   858  N     -3.209000   14.072000    4.564000     3   851   859   864
860   859  CH    -2.650000   14.668000    5.802000    14   858   860   862
861   860  C     -3.421000   15.850000    6.312000     1   859   861   865
862   861  O     -3.076000   16.381000    7.383000     2   860
863   862  CH2   -1.229000   15.084000    5.431000     9   859   863
864   863  CH2   -1.238000   15.211000    3.917000     9   862   864
865   864  CH2   -2.257000   14.193000    3.439000    15   858   863
866   865  N     -4.425000   16.336000    5.556000     3   860   866   869
867   866  CH2   -5.230000   17.479000    5.956000     5   865   867
868   867  C     -4.902000   18.775000    5.259000     1   866   868   870
869   868  O     -5.441000   19.835000    5.634000     2   867
870   869  H     -4.619000   15.913000    4.776000     4   865
871   870  N     -4.065000   18.717000    4.234000     3   867   871   874
872   871  CH    -3.677000   19.884000    3.462000     6   870   872   875
873   872  C     -4.903000   20.680000    3.019000     1   871   873   879
874   873  O     -5.844000   20.034000    2.465000     2   872
875   874  H     -3.688000   17.912000    3.997000     4   870
876   875  CH    -2.945000   19.433000    2.197000    25   871   876   877
877   876  O     -1.965000   18.437000    2.559000    23   875   878
878   877  CH3   -2.287000   20.582000    1.482000     7   875
879   878  H     -2.135000   17.672000    2.156000    24   876
880   879  N     -4.909000   21.984000    3.127000     3   872   880   885
881   880  CH    -6.035000   22.784000    2.622000    14   879   881   883
882   881  C     -6.362000   22.464000    1.174000     1   880   882   886
883   882  O     -5.473000   22.284000    0.323000     2   881
884   883  CH2   -5.528000   24.220000    2.825000     9   880   884
885   884  CH2   -4.614000   24.171000    4.059000     9   883   885
886   885  CH2   -3.904000   22.818000    3.885000    15   879   884
887   886  N     -7.674000   22.509000    0.854000     3   881   887   890
888   887  CH    -8.080000   22.312000   -0.542000     6   886   888   891
889   888  C     -7.376000   23.258000   -1.480000     1   887   889   896
890   889  O     -7.035000   22.889000   -2.601000     2   888
891   890  H     -8.294000   22.675000    1.476000     4   886
892   891  CH2   -9.625000   22.476000   -0.698000     9   887   892
893   892  CH2  -10.387000   21.346000   -0.058000    16   891   893
894   893  C    -11.885000   21.373000   -0.399000    17   892   894   895
895   894  O    -12.428000   22.421000   -0.743000    18   893
896   895  O    -12.521000   20.248000   -0.293000    18   893
897   896  N     -7.160000   24.519000   -1.059000     3   888   897   900
898   897  CH    -6.592000   25.509000   -1.972000     6   896   898   901
899   898  C     -5.175000   25.143000   -2.410000     1   897   899   902
900   899  O     -4.777000   25.335000   -3.540000     2   898
901   900  H     -7.505000   24.785000   -0.262000     4   896
902   901  CH3   -6.626000   26.923000   -1.373000     7   897
903   902  N     -4.377000   24.590000   -1.447000     3   898   903   906
904   903  CH    -3.033000   24.111000   -1.800000     6   902   904   907
905   904  C     -3.077000   22.839000   -2.641000     1   903   905   911
906   905  O     -2.310000   22.692000   -3.581000     2   904
907   906  H     -4.728000   24.395000   -0.644000     4   902
908   907  CH2   -2.186000   23.902000   -0.518000     9   903   908
909   908  CH    -1.814000   25.290000    0.117000     8   907   909   910
910   909  CH3   -1.222000   25.042000    1.500000     7   908
911   910  CH3   -0.623000   25.897000   -0.761000     7   908
912   911  N     -4.010000   21.932000   -2.307000     3   904   912   915
913   912  CH    -4.116000   20.759000   -3.161000     6   911   913   916
914   913  C     -4.590000   21.115000   -4.576000     1   912   914   918
915   914  O     -4.222000   20.415000   -5.540000     2   913
916   915  H     -4.562000   22.070000   -1.613000     4   911
917   916  CH2   -5.022000   19.703000   -2.542000    37   912   917
918   917  S     -4.343000   19.002000   -1.004000    38   831   916
919   918  N     -5.387000   22.170000   -4.701000     3   913   919   922
920   919  CH    -5.818000   22.665000   -6.023000     6   918   920   923
921   920  C     -4.648000   23.117000   -6.870000     1   919   921   924
922   921  O     -4.466000   22.654000   -7.986000     2   920
923   922  H     -5.625000   22.650000   -3.972000     4   918
924   923  CH3   -6.882000   23.752000   -5.838000     7   919
925   924  N     -3.829000   24.066000   -6.338000     3   920   925   928
926   925  CH    -2.708000   24.488000   -7.150000     6   924   926   929
927   926  C     -1.696000   23.383000   -7.401000     1   925   927   933
928   927  O     -0.984000   23.376000   -8.406000     2   926
929   928  H     -3.973000   24.355000   -5.506000     4   924
930   929  CH    -2.009000   25.751000   -6.567000    25   925   930   931
931   930  O     -1.678000   25.447000   -5.199000    23   929   932
932   931  CH3   -2.878000   26.979000   -6.666000     7   929
933   932  H     -1.024000   25.991000   -4.925000    24   930
934   933  N     -1.598000   22.407000   -6.455000     3   926   934   937
935   934  CH    -0.682000   21.332000   -6.659000     6   933   935   938
936   935  C     -1.063000   20.384000   -7.808000     1   934   936   951
937   936  O     -0.203000   19.832000   -8.463000     2   935
938   937  H     -2.114000   22.473000   -5.713000     4   933
939   938  CH2   -0.567000   20.548000   -5.288000    66   934   939
940   939  C     -0.020000   19.139000   -5.251000    11   938   940   941
941   940  C      1.332000   18.879000   -5.514000    11   939   942   946
942   941  C     -0.845000   18.061000   -4.934000    11   939   943   947
943   942  C      1.821000   17.575000   -5.516000    11   940   944   948
944   943  C     -0.385000   16.754000   -4.942000    11   941   944   949
945   944  C      0.944000   16.523000   -5.246000    26   942   943   945
946   945  O      1.387000   15.240000   -5.236000    76   944   950
947   946  H      1.936000   19.620000   -5.754000    75   940
948   947  H     -1.800000   18.237000   -4.709000    75   941
949   948  H      2.761000   17.405000   -5.752000    75   942
950   949  H     -0.976000   16.001000   -4.710000    75   943
951   950  H      0.640629   14.667006   -5.000400    24   945
952   951  N     -2.412000   20.195000   -7.986000     3   935   952   955
953   952  CH    -2.910000   19.216000   -8.934000     6   951   953   956
954   953  C     -3.530000   19.731000  -10.229000     1   952   954   960
955   954  O     -3.690000   18.928000  -11.128000     2   953
956   955  H     -2.981000   20.610000   -7.426000     4   951
957   956  CH    -4.022000   18.350000   -8.261000    25   952   957   958
958   957  O     -5.076000   19.211000   -7.858000    23   956   959
959   958  CH3   -3.492000   17.563000   -7.078000     7   956
960   959  H     -5.140000   19.261000   -6.972000    24   957
961   960  N     -3.897000   20.995000  -10.231000     3   953   961   964
962   961  CH2   -4.718000   21.546000  -11.316000     5   960   962
963   962  C     -6.221000   21.468000  -11.061000     1   961   963   965
964   963  O     -6.985000   22.005000  -11.889000     2   962
965   964  H     -3.822000   21.515000   -9.480000     4   960
966   965  N     -6.646000   20.834000   -9.971000     3   962   966   969
967   966  CH    -8.050000   20.914000   -9.560000     6   965   967   970
968   967  C     -8.352000   22.333000   -9.148000     1   966   968   972
969   968  O     -7.461000   23.200000   -8.946000     2   967
970   969  H     -6.035000   20.522000   -9.377000     4   965
971   970  CH2   -8.361000   19.943000   -8.453000    37   966   971
972   971  S     -7.987000   18.184000   -8.836000    38   714   970
973   972  N     -9.654000   22.639000   -8.969000     3   967   973   976
974   973  CH   -10.151000   23.959000   -8.671000     6   972   974   977
975   974  C    -11.203000   23.846000   -7.578000     1   973   975   981
976   975  O    -11.841000   22.796000   -7.380000     2   974
977   976  H    -10.281000   21.978000   -9.095000     4   972
978   977  CH   -10.736000   24.673000   -9.924000     8   973   978   979
979   978  CH2  -11.979000   23.962000  -10.477000     9   977   980
980   979  CH3   -9.649000   24.788000  -10.971000     7   977
981   980  CH3  -12.660000   24.743000  -11.582000    10   978
982   981  N    -11.425000   24.963000   -6.910000     3   974   982   985
983   982  CH   -12.463000   25.128000   -5.900000     6   981   983   986
984   983  C    -13.471000   26.125000   -6.492000     1   982   984   990
985   984  O    -13.052000   27.227000   -6.909000     2   983
986   985  H    -10.996000   25.749000   -7.142000     4   981
987   986  CH   -11.956000   25.668000   -4.560000     8   982   987   988
988   987  CH2  -10.858000   24.772000   -4.003000     9   986   989
989   988  CH3  -13.117000   25.801000   -3.580000     7   986
990   989  CH3  -10.207000   25.465000   -2.798000    10   987
991   990  N    -14.767000   25.770000   -6.437000     3   983   991   994
992   991  CH   -15.801000   26.687000   -6.845000     6   990   992   995
993   992  C    -16.810000   26.854000   -5.720000     1   991   993   999
994   993  O    -16.973000   25.944000   -4.917000     2   992
995   994  H    -14.991000   24.990000   -6.035000     4   990
996   995  CH   -16.531000   26.207000   -8.157000     8   991   996   997
997   996  CH2  -17.204000   24.863000   -7.959000     9   995   998
998   997  CH3  -15.537000   26.214000   -9.316000     7   995
999   998  CH3  -18.114000   24.471000   -9.129000    10   996
1000   999  N    -17.543000   27.968000   -5.681000     3   992  1000  1005
1001  1000  CH   -18.540000   28.154000   -4.633000    14   999  1001  1003
1002  1001  C    -19.818000   27.365000   -4.846000     1  1000  1002  1006
1003  1002  O    -20.544000   27.114000   -3.880000     2  1001
1004  1003  CH2  -18.745000   29.662000   -4.624000     9  1000  1004
1005  1004  CH2  -18.297000   30.192000   -5.945000     9  1003  1005
1006  1005  CH2  -17.243000   29.195000   -6.449000    15   999  1004
1007  1006  N    -20.088000   27.083000   -6.098000     3  1001  1007  1010
1008  1007  CH2  -21.289000   26.317000   -6.487000     5  1006  1008
1009  1008  C    -21.016000   24.846000   -6.385000     1  1007  1009  1011
1010  1009  O    -20.006000   24.394000   -5.807000     2  1008
1011  1010  H    -19.561000   27.345000   -6.792000     4  1006
1012  1011  N    -21.918000   24.039000   -6.937000     3  1008  1012  1015
1013  1012  CH   -21.880000   22.603000   -6.877000     6  1011  1013  1016
1014  1013  C    -21.763000   21.907000   -8.249000     1  1012  1014  1017
1015  1014  O    -21.701000   20.672000   -8.325000     2  1013
1016  1015  H    -22.666000   24.407000   -7.350000     4  1011
1017  1016  CH3  -23.123000   22.050000   -6.156000     7  1012
1018  1017  N    -21.717000   22.726000   -9.296000     3  1013  1018  1021
1019  1018  CH   -21.784000   22.199000  -10.644000     6  1017  1019  1022
1020  1019  C    -20.487000   22.432000  -11.371000     1  1018  1020  1026
1021  1020  O    -20.199000   23.561000  -11.815000     2  1019
1022  1021  H    -21.817000   23.627000   -9.189000     4  1017
1023  1022  CH   -22.955000   22.897000  -11.491000    25  1018  1023  1024
1024  1023  O    -24.152000   22.894000  -10.774000    23  1022  1025
1025  1024  CH3  -23.199000   22.212000  -12.825000     7  1022
1026  1025  H    -24.272000   22.203000  -10.240000    24  1023
1027  1026  N    -19.717000   21.360000  -11.536000     3  1019  1027  1030
1028  1027  CH   -18.423000   21.472000  -12.215000     6  1026  1028  1031
1029  1028  C    -18.631000   21.581000  -13.710000     1  1027  1029  1033
1030  1029  O    -19.467000   20.836000  -14.266000     2  1028
1031  1030  H    -19.946000   20.555000  -11.197000     4  1026
1032  1031  CH2  -17.558000   20.262000  -11.862000    37  1027  1032
1033  1032  S    -17.100000   20.173000  -10.110000    38   707  1031
1034  1033  N    -17.809000   22.366000  -14.396000     3  1028  1034  1039
1035  1034  CH   -17.905000   22.530000  -15.847000    14  1033  1035  1037
1036  1035  C    -17.324000   21.351000  -16.567000     1  1034  1036  1040
1037  1036  O    -16.595000   20.514000  -15.991000     2  1035
1038  1037  CH2  -17.191000   23.839000  -16.108000     9  1034  1038
1039  1038  CH2  -16.050000   23.784000  -15.051000     9  1037  1039
1040  1039  CH2  -16.770000   23.279000  -13.805000    15  1033  1038
1041  1040  N    -17.604000   21.290000  -17.896000     3  1035  1041  1044
1042  1041  CH2  -17.204000   20.133000  -18.701000     5  1040  1042
1043  1042  C    -15.709000   19.895000  -18.862000     1  1041  1043  1045
1044  1043  O    -15.280000   18.801000  -19.238000     2  1042
1045  1044  H    -18.134000   21.905000  -18.275000     4  1040
1046  1045  N    -14.925000   21.002000  -18.645000     3  1042  1046  1049
1047  1046  CH   -13.469000   20.861000  -18.728000     6  1045  1047  1050
1048  1047  C    -12.829000   20.598000  -17.308000     1  1046  1048  1054
1049  1048  O    -11.608000   20.443000  -17.270000     2  1047
1050  1049  H    -15.289000   21.760000  -18.380000     4  1045
1051  1050  CH2  -12.776000   21.978000  -19.456000    16  1046  1051
1052  1051  C    -13.083000   23.338000  -18.900000    17  1050  1052  1053
1053  1052  O    -14.052000   23.505000  -18.165000    18  1051
1054  1053  O    -12.244000   24.227000  -19.239000    18  1051
1055  1054  N    -13.661000   20.490000  -16.299000     3  1047  1055  1058
1056  1055  CH   -13.244000   20.059000  -14.972000     6  1054  1056  1059
1057  1056  C    -14.220000   18.996000  -14.485000     1  1055  1057  1072
1058  1057  O    -14.905000   19.126000  -13.471000     2  1056
1059  1058  H    -14.567000   20.563000  -16.450000     4  1054
1060  1059  CH2  -13.122000   21.204000  -13.955000    66  1055  1060
1061  1060  C    -11.964000   22.110000  -14.273000    11  1059  1061  1062
1062  1061  C    -12.048000   23.163000  -15.198000    11  1060  1063  1067
1063  1062  C    -10.735000   21.899000  -13.626000    11  1060  1064  1068
1064  1063  C    -10.972000   23.979000  -15.465000    11  1061  1065  1069
1065  1064  C     -9.626000   22.708000  -13.922000    11  1062  1065  1070
1066  1065  C     -9.756000   23.714000  -14.841000    26  1063  1064  1066
1067  1066  O     -8.682000   24.536000  -15.107000    76  1065  1071
1068  1067  H    -12.927000   23.335000  -15.626000    75  1061
1069  1068  H    -10.624000   21.140000  -13.011000    75  1062
1070  1069  H    -11.080000   24.739000  -16.094000    75  1063
1071  1070  H     -8.758000   22.546000  -13.493000    75  1064
1072  1071  H     -8.359000   24.349000  -15.914000    24  1066
1073  1072  N    -14.317000   17.934000  -15.302000     3  1056  1073  1076
1074  1073  CH   -15.393000   16.943000  -15.200000     6  1072  1074  1077
1075  1074  C    -15.157000   15.823000  -14.218000     1  1073  1075  1078
1076  1075  O    -16.055000   15.007000  -13.992000     2  1074
1077  1076  H    -13.860000   17.914000  -16.099000     4  1072
1078  1077  CH3  -15.600000   16.336000  -16.599000     7  1073
1079  1078  N    -13.925000   15.760000  -13.670000     3  1074  1079  1082
1080  1079  CH   -13.501000   14.654000  -12.797000    30  1078  1080  1083
1081  1080  C    -13.281000   15.096000  -11.349000    17  1079  1081  1089
1082  1081  O    -13.691000   16.226000  -11.001000    18  1080
1083  1082  H    -13.288000   16.350000  -13.931000     4  1078
1084  1083  CH2  -12.252000   13.976000  -13.386000     9  1079  1084
1085  1084  C    -12.526000   13.463000  -14.764000     1  1083  1085  1086
1086  1085  O    -13.443000   12.543000  -14.924000     2  1084
1087  1086  N    -11.916000   13.926000  -15.746000    12  1084  1087  1088
1088  1087  H    -12.053000   13.659000  -16.647000    13  1086
1089  1088  H    -11.317000   14.649000  -15.663000    13  1086
1090  1089  O    -12.678000   14.305000  -10.600000    18  1080
1091  1090  CH3  -15.125638    9.166000    9.246966    83  1091
1092  1091  CH2  -16.004638   10.229000    9.746966   107  1090  1092
1093  1092  O    -15.331638   11.459000   10.016966   104  1091  1093
1094  1093  H    -15.663200   11.796930   10.860143   105  1092
1095  1094  O    -19.951651    7.272965    9.690671    77  1095  1096
1096  1095  H    -20.486418    7.054586    8.927410    78  1094
1097  1096  H    -20.000705    6.496431   10.248183    78  1094
1098  1097  O    -19.764698    9.727979   10.658853    77  1098  1099
1099  1098  H    -19.832484    8.812372   10.388110    78  1097
1100  1099  H    -19.438046   10.184026    9.883255    78  1097
1101  1100  O     19.063723    6.995363   -9.613381    77  1101  1102
1102  1101  H     19.670506    7.735663   -9.611903    78  1100
1103  1102  H     18.351165    7.270259  -10.190377    78  1100
1104  1103  O     19.779702    0.179190   -6.206141    77  1104  1105
1105  1104  H     19.595617    0.694035   -6.991813    78  1103
1106  1105  H     18.936288    0.115266   -5.758036    78  1103
1107  1106  O     15.226864   11.990584    0.058843    77  1107  1108
1108  1107  H     14.378177   11.599823   -0.149168    78  1106
1109  1108  H     15.037683   12.617859    0.756675    78  1106
1110  1109  O     17.424138    4.621731   -2.412019    77  1110  1111
1111  1110  H     17.739887    3.727173   -2.539695    78  1109
1112  1111  H     18.217770    5.156704   -2.398399    78  1109
1113  1112  O     18.266830    1.694667   -2.870436    77  1113  1114
1114  1113  H     17.943620    1.224530   -3.639031    78  1112
1115  1114  H     19.089264    1.257387   -2.649933    78  1112
1116  1115  O      9.658898   12.228765    5.951409    77  1116  1117
1117  1116  H      9.463285   12.704854    5.144373    78  1115
1118  1117  H     10.445255   12.652485    6.295410    78  1115
1119  1118  O      3.892586   18.093123   10.751855    77  1119  1120
1120  1119  H      3.036239   18.406938   10.461299    78  1118
1121  1120  H      4.200296   17.537650   10.035617    78  1118
1122  1121  O      9.602472    5.534401   -3.848619    77  1122  1123
1123  1122  H     10.031294    5.812661   -3.039351    78  1121
1124  1123  H      9.552583    6.329400   -4.379393    78  1121
1125  1124  O    -17.117429    6.592088    0.502518    77  1125  1126
1126  1125  H    -16.185559    6.477725    0.316043    78  1124
1127  1126  H    -17.204132    7.516824    0.733988    78  1124
1128  1127  O    -19.206801   12.407092   -1.647935    77  1128  1129
1129  1128  H    -19.115893   11.477842   -1.437072    78  1127
1130  1129  H    -18.317427   12.755455   -1.585574    78  1127
1131  1130  O     -0.513668   13.446871    0.788627    77  1131  1132
1132  1131  H     -0.625548   14.367060    0.549949    78  1130
1133  1132  H     -1.397770   13.081406    0.756497    78  1130
1134  1133  O     -0.341221   15.443564   10.317672    77  1134  1135
1135  1134  H     -0.002708   14.850396    9.647006    78  1133
1136  1135  H      0.281209   15.368261   11.040958    78  1133
1137  1136  O    -12.471308   17.891106    0.786656    77  1137  1138
1138  1137  H    -12.319220   18.767140    0.432162    78  1136
1139  1138  H    -13.405493   17.735036    0.648188    78  1136
1140  1139  O    -20.158124   16.100992   -3.381711    77  1140  1141
1141  1140  H    -20.603133   15.255626   -3.322077    78  1139
1142  1141  H    -19.952167   16.198729   -4.311368    78  1139
1143  1142  O    -16.033629    6.888981    3.910677    77  1143  1144
1144  1143  H    -15.811728    7.158545    3.019427    78  1142
1145  1144  H    -15.541180    6.079434    4.046178    78  1142
1146  1145  O     14.083322    3.364025    9.099835    77  1146  1147
1147  1146  H     13.679225    2.597490    9.506483    78  1145
1148  1147  H     13.713940    4.109524    9.573143    78  1145
1149  1148  O    -13.861710   -0.010644   -2.038906    77  1149  1150
1150  1149  H    -13.319957    0.631409   -1.580098    78  1148
1151  1150  H    -14.376744   -0.427494   -1.348103    78  1148
1152  1151  O      8.843922   18.307667    5.316137    77  1152  1153
1153  1152  H      7.916032   18.105849    5.195629    78  1151
1154  1153  H      9.036284   18.027218    6.210887    78  1151
1155  1154  O     13.726319   17.008388   -2.196904    77  1155  1156
1156  1155  H     13.624376   17.782596   -2.750476    78  1154
1157  1156  H     13.282632   16.309576   -2.677565    78  1154
1158  1157  O    -11.399139    5.945857    0.900480    77  1158  1159
1159  1158  H    -11.807093    5.741956    1.742044    78  1157
1160  1159  H    -11.679130    5.237913    0.320263    78  1157
1161  1160  O     12.629780    7.754782   -5.126639    77  1161  1162
1162  1161  H     12.876735    7.092642   -4.481027    78  1160
1163  1162  H     11.679202    7.672505   -5.203223    78  1160
1164  1163  O     19.226106    6.371412    7.872210    77  1164  1165
1165  1164  H     18.380382    6.620647    8.244855    78  1163
1166  1165  H     19.259351    6.823243    7.029017    78  1163
1167  1166  O      9.436214   17.760700    7.903304    77  1167  1168
1168  1167  H      8.603295   17.955748    8.332761    78  1166
1169  1168  H     10.089848   18.227202    8.424237    78  1166
1170  1169  O    -17.221025    0.773813   -0.370808    77  1170  1171
1171  1170  H    -16.560325    0.082448   -0.329308    78  1169
1172  1171  H    -16.731944    1.582559   -0.219277    78  1169
1173  1172  O      9.970208   15.074309   -3.942564    77  1173  1174
1174  1173  H      9.693504   15.647374   -3.227537    78  1172
1175  1174  H     10.920737   15.013701   -3.847417    78  1172
1176  1175  O     16.426332    6.005576   -0.256406    77  1176  1177
1177  1176  H     16.500838    5.299805    0.385909    78  1175
1178  1177  H     16.691106    5.605284   -1.084592    78  1175
1179  1178  O     11.764759   17.943055   -0.387084    77  1179  1180
1180  1179  H     11.606415   16.999720   -0.422844    78  1178
1181  1180  H     12.594516   18.064781   -0.848517    78  1178
1182  1181  O    -16.465381   13.251395   -1.608492    77  1182  1183
1183  1182  H    -15.826378   12.600485   -1.318278    78  1181
1184  1183  H    -16.043964   13.687941   -2.348807    78  1181
1185  1184  O    -17.319287    9.394567    4.954155    77  1185  1186
1186  1185  H    -16.570910    9.850825    5.338854    78  1184
1187  1186  H    -16.954343    8.576074    4.617825    78  1184
1188  1187  O     20.013478   18.525342    9.191288    77  1188  1189
1189  1188  H     20.367734   19.356311    8.874702    78  1187
1190  1189  H     19.711745   18.715918   10.079472    78  1187
1191  1190  O      6.158055   17.984702    4.969342    77  1191  1192
1192  1191  H      5.653751   18.798279    4.967773    78  1190
1193  1192  H      5.564073   17.333444    4.596137    78  1190
1194  1193  O     -8.789852    3.358873    4.455269    77  1194  1195
1195  1194  H     -9.276148    4.177440    4.356795    78  1193
1196  1195  H     -8.152970    3.539765    5.146567    78  1193
1197  1196  O     14.848789    3.666897    6.534928    77  1197  1198
1198  1197  H     14.602610    3.568772    7.454710    78  1196
1199  1198  H     15.259191    4.530331    6.487135    78  1196
1200  1199  O    -10.854600   15.854420    1.610879    77  1200  1201
1201  1200  H    -11.551098   16.395994    1.239638    78  1199
1202  1201  H    -10.787086   15.108501    1.014826    78  1199
1203  1202  O      1.865723   15.280365  -10.246551    77  1203  1204
1204  1203  H      2.818441   15.312322  -10.333385    78  1202
1205  1204  H      1.617434   16.170651   -9.997604    78  1202
1206  1205  O     19.560456    8.813854   -0.108976    77  1206  1207
1207  1206  H     18.726904    9.282542   -0.067070    78  1205
1208  1207  H     19.942745    8.925802    0.761401    78  1205
1209  1208  O     13.397271    0.277980   -4.013522    77  1209  1210
1210  1209  H     13.524956   -0.394078   -4.683050    78  1208
1211  1210  H     13.777236    1.070248   -4.393221    78  1208
1212  1211  O     17.641545    7.468285    2.575616    77  1212  1213
1213  1212  H     18.521523    7.165370    2.799477    78  1211
1214  1213  H     17.451354    7.052609    1.734621    78  1211
1215  1214  O     15.171112    8.382973   -0.372005    77  1215  1216
1216  1215  H     15.381267    8.669178   -1.260911    78  1214
1217  1216  H     15.587507    7.524862   -0.291426    78  1214
1218  1217  O     -1.308380   11.408137    2.897621    77  1218  1219
1219  1218  H     -0.388736   11.607870    2.722709    78  1217
1220  1219  H     -1.487897   10.626710    2.374765    78  1217
1221  1220  O      1.062791   11.601601    1.729571    77  1221  1222
1222  1221  H      0.548880   12.283957    1.297694    78  1220
1223  1222  H      1.592667   12.071559    2.373469    78  1220
1224  1223  O     -1.662970    3.688007    8.718942    77  1224  1225
1225  1224  H     -1.369399    3.068398    9.386874    78  1223
1226  1225  H     -1.685368    4.532767    9.168510    78  1223
1227  1226  O     -4.557395    6.323843   10.506106    77  1227  1228
1228  1227  H     -4.531625    7.276496   10.595664    78  1226
1229  1228  H     -5.319411    6.155430    9.951847    78  1226
1230  1229  O     -7.345790   11.445700    5.963805    77  1230  1231
1231  1230  H     -6.460042   11.784432    5.833639    78  1229
1232  1231  H     -7.239183   10.494575    5.978908    78  1229
1233  1232  O    -19.686300    4.283596    2.996440    77  1233  1234
1234  1233  H    -20.403851    3.847490    2.536914    78  1232
1235  1234  H    -18.935542    4.193515    2.409517    78  1232
1236  1235  O     -1.401172    9.627290   -9.932766    77  1236  1237
1237  1236  H     -0.632104    9.180089   -9.579525    78  1235
1238  1237  H     -1.497150   10.407413   -9.386480    78  1235
1239  1238  O      8.787432   16.050660   -1.285328    77  1239  1240
1240  1239  H      8.794865   16.998755   -1.153827    78  1238
1241  1240  H      9.672476   15.769273   -1.053484    78  1238
1242  1241  O     -3.324418    5.143273    7.061907    77  1242  1243
1243  1242  H     -2.829631    4.560662    7.638087    78  1241
1244  1243  H     -2.676454    5.471122    6.438297    78  1241
1245  1244  O      5.487632   15.950554    9.543839    77  1245  1246
1246  1245  H      6.053937   15.238996    9.245145    78  1244
1247  1246  H      5.037690   15.593812   10.309684    78  1244
1248  1247  O     -6.881374    8.842727    6.105053    77  1248  1249
1249  1248  H     -7.504677    8.249325    5.686006    78  1247
1250  1249  H     -6.242153    8.264475    6.521289    78  1247
1251  1250  O     -0.320520   13.239865   -4.611574    77  1251  1252
1252  1251  H      0.055870   12.601643   -5.217575    78  1250
1253  1252  H     -0.999896   12.754592   -4.143397    78  1250
1254  1253  O      1.232585   17.887774   -9.928177    77  1254  1255
1255  1254  H      0.849879   18.542130   -9.343722    78  1253
1256  1255  H      1.467817   18.377943  -10.715979    78  1253
1257  1256  O    -16.262813   18.562012   -4.012835    77  1257  1258
1258  1257  H    -16.863432   17.983573   -3.542837    78  1256
1259  1258  H    -15.407178   18.390167   -3.619655    78  1256
1260  1259  O     16.305954    7.052548   11.224525    77  1260  1261
1261  1260  H     15.357406    7.178280   11.198415    78  1259
1262  1261  H     16.421584    6.172029   11.581663    78  1259
1263  1262  O    -14.467852    6.044915    0.257808    77  1263  1264
1264  1263  H    -13.879277    5.324731    0.483964    78  1262
1265  1264  H    -14.229238    6.748442    0.861419    78  1262
1266  1265  O    -18.691225    5.456396   -1.552034    77  1266  1267
1267  1266  H    -18.386990    5.834936   -0.727182    78  1265
1268  1267  H    -19.636963    5.604066   -1.549472    78  1265
1269  1268  O     12.135953    5.547364    3.587726    77  1269  1270
1270  1269  H     12.100280    6.001341    2.745785    78  1268
1271  1270  H     11.432759    4.899617    3.541093    78  1268
1272  1271  O    -14.043618   13.252265    4.596391    77  1272  1273
1273  1272  H    -14.774820   13.247304    3.978692    78  1271
1274  1273  H    -14.384663   12.813081    5.375518    78  1271
1275  1274  O    -14.161396    7.596281    5.687450    77  1275  1276
1276  1275  H    -14.955197    7.436706    5.176914    78  1274
1277  1276  H    -13.646649    6.795501    5.587344    78  1274
1278  1277  O     -6.712037    3.584730    6.224026    77  1278  1279
1279  1278  H     -6.047358    4.073614    6.709235    78  1277
1280  1279  H     -6.297038    2.744606    6.028579    78  1277
1281  1280  O      6.858796   14.983818   -9.136779    77  1281  1282
1282  1281  H      7.056594   14.195368   -9.642203    78  1280
1283  1282  H      7.660998   15.161675   -8.645789    78  1280
1284  1283  O     -0.536762    9.570260    1.206381    77  1284  1285
1285  1284  H     -0.187311    9.006213    0.516477    78  1283
1286  1285  H      0.163668   10.199145    1.379972    78  1283
1287  1286  O      0.683644   11.614932  -10.900401    77  1287  1288
1288  1287  H      0.699977   11.584539  -11.856980    78  1286
1289  1288  H      0.742331   10.698555  -10.630141    78  1286
1290  1289  O     -8.597238   12.052347    0.817164    77  1290  1291
1291  1290  H     -8.483885   12.166227    1.760782    78  1289
1292  1291  H     -7.714243   12.136931    0.457445    78  1289
1293  1292  O    -20.466241   18.645333   -2.450069    77  1293  1294
1294  1293  H    -20.570623   17.732314   -2.717898    78  1292
1295  1294  H    -19.756209   18.976988   -2.999698    78  1292
1296  1295  O      2.221432    6.785462   10.639006    77  1296  1297
1297  1296  H      1.482720    6.649313   11.232302    78  1295
1298  1297  H      2.685185    7.539875   11.002361    78  1295
1299  1298  O     11.425816    0.312964    9.263434    77  1299  1300
1300  1299  H     12.177008    0.137839    8.696623    78  1298
1301  1300  H     11.771446    0.882389    9.950840    78  1298
1302  1301  O      2.384895    2.649181   -6.674819    77  1302  1303
1303  1302  H      2.113510    2.337481   -5.811439    78  1301
1304  1303  H      3.289372    2.937591   -6.552458    78  1301
1305  1304  O     -0.528878    2.124661    6.466816    77  1305  1306
1306  1305  H     -1.204565    2.510014    7.024653    78  1304
1307  1306  H      0.242537    2.065314    7.030403    78  1304
1308  1307  O      5.445315   16.177540   -7.152024    77  1308  1309
1309  1308  H      5.919176   15.779427   -7.882226    78  1307
1310  1309  H      4.643344   15.660535   -7.075992    78  1307
1311  1310  O     -0.207825   18.433325    4.737744    77  1311  1312
1312  1311  H     -0.784461   18.547843    3.982357    78  1310
1313  1312  H     -0.397390   19.184150    5.300380    78  1310
1314  1313  O    -16.782031   16.807314   -8.580580    77  1314  1315
1315  1314  H    -16.672717   16.583303   -9.504756    78  1313
1316  1315  H    -16.673067   17.757785   -8.549514    78  1313
1317  1316  O     17.414179   13.374967   -1.476342    77  1317  1318
1318  1317  H     17.307198   14.284855   -1.199050    78  1316
1319  1318  H     16.672889   12.915224   -1.082186    78  1316
1320  1319  O     12.626009    2.065126   11.032796    77  1320  1321
1321  1320  H     13.228708    1.881852   11.753489    78  1319
1322  1321  H     12.435317    2.999854   11.111229    78  1319
1323  1322  O    -14.525687    4.592729   -1.969110    77  1323  1324
1324  1323  H    -13.681284    4.184580   -1.777723    78  1322
1325  1324  H    -14.608777    5.289118   -1.317673    78  1322
1326  1325  O      9.194308   -0.003198   -0.773082    77  1326  1327
1327  1326  H      9.058340    0.944257   -0.781628    78  1325
1328  1327  H     10.127677   -0.110052   -0.589675    78  1325
1329  1328  O     17.262178   18.571313   -0.942625    77  1329  1330
1330  1329  H     17.841163   18.794295   -0.213729    78  1328
1331  1330  H     17.384691   19.281666   -1.572404    78  1328
1332  1331  O     15.975153    6.178884    6.258847    77  1332  1333
1333  1332  H     16.168602    6.530578    7.127824    78  1331
1334  1333  H     16.553722    6.663071    5.669735    78  1331
1335  1334  O    -19.029531    9.677527   -1.102977    77  1335  1336
1336  1335  H    -18.894627    8.951639   -1.712174    78  1334
1337  1336  H    -19.916578    9.547634   -0.767556    78  1334
1338  1337  O     12.764137    2.111573    5.609628    77  1338  1339
1339  1338  H     13.003580    1.256067    5.966013    78  1337
1340  1339  H     13.518731    2.669642    5.797725    78  1337
1341  1340  O     15.044019    1.222637   -6.162686    77  1341  1342
1342  1341  H     14.795764    1.847119   -6.844319    78  1340
1343  1342  H     14.748177    0.374947   -6.494548    78  1340
1344  1343  O    -14.903352   14.225070   -3.608474    77  1344  1345
1345  1344  H    -13.961540   14.393751   -3.636224    78  1343
1346  1345  H    -15.204798   14.399655   -4.500036    78  1343
1347  1346  O     -0.882018   17.786491    9.053456    77  1347  1348
1348  1347  H     -0.716127   16.950328    9.488822    78  1346
1349  1348  H     -1.621098   17.611297    8.470960    78  1346
1350  1349  O    -19.059351   17.288804   -5.693240    77  1350  1351
1351  1350  H    -18.358153   17.933971   -5.602069    78  1349
1352  1351  H    -19.834125   17.805939   -5.913532    78  1349
1353  1352  O      8.296119    3.177975   -3.442369    77  1353  1354
1354  1353  H      8.727577    4.012255   -3.626908    78  1352
1355  1354  H      8.091284    2.817708   -4.305203    78  1352
1356  1355  O    -19.591740   15.903851    2.017898    77  1356  1357
1357  1356  H    -19.371987   16.493901    1.296938    78  1355
1358  1357  H    -19.765706   16.484504    2.758715    78  1355
1359  1358  O    -10.504064   13.757115   -0.114350    77  1359  1360
1360  1359  H     -9.888021   13.171561    0.325934    78  1358
1361  1360  H    -10.635136   13.363058   -0.976772    78  1358
1362