
 -992.108678 

 N       0.00000  0      0.00000  0      0.00000  0     0   0   0   -0.34840
 C       1.43541  0      0.00000  0      0.00000  0     1   0   0   -0.08790
 C       1.51361  0    105.85431  0      0.00000  0     2   1   0    0.17520
 O       1.21823  0    118.28448  0    316.65614  0     3   2   1   -0.28860
 H       1.10954  1    117.85052  1    136.31118  1     3   2   1    0.08200
 C       1.53941  1    108.77785  1     82.92707  1     2   3   4   -0.16320
 C       1.51162  1    112.96767  1     58.24621  1     6   2   3   -0.22120
 C       1.52822  1    113.74139  1     76.55286  1     7   6   2    0.32840
 O       1.26394  1    120.31648  1    296.75909  1     8   7   6   -0.56940
 O       1.27464  1    118.23512  1    117.75241  1     8   7   6   -0.63350
 H       1.12278  1    109.01903  1    197.47035  1     7   6   2    0.05760
 H       1.12097  1    110.36061  1    314.97871  1     7   6   2    0.06460
 H       1.12188  1    108.52354  1    179.74522  1     6   2   3    0.08270
 H       1.12433  1    108.48293  1    296.02594  1     6   2   3    0.08110
 H       1.13367  1    109.66465  1    199.45883  1     2   3   4    0.13730
 H       1.00426  1    109.72854  1    164.20149  1     1   2   3    0.13990
 H       1.01116  1    111.44388  1     46.38242  1     1   2   3    0.18650
 N       7.96014  0     75.09678  0    335.36568  0     3   2   1   -0.34550
 C       1.43306  0     42.93610  0    322.43062  0    18   3   2   -0.05420
 C       1.48866  0    114.42599  0    125.51033  0    19  18   3    0.33140
 O       1.22130  0    115.93694  0     35.03719  0    20  19  18   -0.44900
 N       1.33108  0    117.44794  0    215.43053  0    20  19  18   -0.36530
 C       1.45235  0    123.47707  0    179.52223  0    22  20  19   -0.02050
 C       1.53754  0    111.92080  0    301.14966  0    23  22  20    0.18310
 O       1.25976  0    125.74037  0    157.66496  0    24  23  22   -0.35450
 H       1.11400  1    115.30794  1    337.78328  1    24  23  22    0.09860
 C       1.54168  1    113.57707  1    178.21171  1    23  22  20   -0.07410
 C       1.46545  1    110.63126  1    268.34568  1    27  23  22   -0.20300
 C       1.39981  1    126.09205  1     82.29431  1    28  27  23   -0.01260
 N       1.39337  1    109.92580  1    181.10065  1    29  28  27   -0.20450
 C       1.39723  1    108.58197  1    358.65575  1    30  29  28   -0.01740
 C       1.44929  1    108.04051  1      1.28148  1    31  30  29   -0.06840
 C       1.39576  1    119.28953  1    178.95989  1    32  31  30   -0.10080
 C       1.38683  1    119.09124  1      0.18055  1    33  32  31   -0.17180
 C       1.40600  1    121.25788  1      0.56048  1    34  33  32   -0.14290
 C       1.38617  1    121.61739  1    359.62635  1    35  34  33   -0.12750
 H       1.10026  1    121.64088  1    177.80225  1    36  35  34    0.15190
 H       1.09937  1    119.11512  1    179.27765  1    35  34  33    0.11220
 H       1.09885  1    119.78664  1    180.22535  1    34  33  32    0.10340
 H       1.09923  1    119.86964  1    180.12087  1    33  32  31    0.12590
 H       0.98902  1    125.99013  1    183.56821  1    30  29  28    0.26300
 H       1.10472  1    128.11211  1    359.76070  1    29  28  27    0.23010
 H       1.12469  1    110.75323  1     30.59739  1    27  23  22    0.11530
 H       1.12388  1    108.21880  1    148.55215  1    27  23  22    0.08740
 H       1.13466  1    108.11889  1     57.52875  1    23  22  20    0.11770
 H       1.00789  1    122.29476  1    357.61594  1    22  20  19    0.29950
 C       1.53784  1    113.72653  1    349.02274  1    19  18   3   -0.20720
 C       1.53191  1    110.49628  1    206.34476  1    47  19  18    0.30980
 O       1.28369  1    119.16389  1    257.07830  1    48  47  19   -0.64860
 O       1.26120  1    122.14610  1     79.71585  1    48  47  19   -0.54130
 C       2.71584  0    111.82591  1    190.90344  1    50  48  47   -0.06450
 H       1.12228  1     57.53727  1    349.05985  1    51  50  48    0.17930
 H       1.11409  1     75.69446  1    223.81655  1    51  50  48    0.12340
Cl       1.80761  1    161.16293  1    320.70508  1    51  50  48   -0.27410
 C       1.50262  1     85.05947  1    109.50002  1    51  50  48   -0.18240
 H       1.12956  1    105.42606  1    358.47853  1    55  51  50    0.15080
 H       1.12061  1    111.14264  1    242.27041  1    55  51  50    0.07530
 C       1.51505  1    112.87157  1    118.32839  1    55  51  50   -0.16730
 H       1.12336  1    109.66814  1    327.35725  1    58  55  51    0.09050
 C       1.50697  1    111.45137  1    206.47843  1    58  55  51   -0.21550
 H       1.11818  1    110.65952  1    305.07762  1    60  58  55    0.06020
 H       1.11749  1    110.67305  1    185.14525  1    60  58  55    0.06100
 H       1.11875  1    110.66509  1     64.69419  1    60  58  55    0.09130
 H       1.12316  1    109.80249  1     84.95334  1    58  55  51    0.06340
 H       1.12034  1    109.73591  1    325.09826  1    47  19  18    0.12600
 H       1.11785  1    111.73307  1     83.08564  1    47  19  18    0.08590
 H       1.15885  1    107.98748  1    236.72114  1    19  18   3    0.07970
 H       1.00187  1    152.72309  1    331.67552  1    18   3   2    0.14750
 H       1.00241  1     87.59869  1    200.38353  1    18   3   2    0.16430
 N      11.18390  0     45.95169  0    335.35266  0     3   2   1   -0.33310
 C       1.48474  0    109.83433  0    318.64400  0    70   3   2   -0.10120
 C       1.54617  0    110.48582  0    112.74304  0    71  70   3    0.20250
 O       1.23698  0    121.33134  0    141.68350  0    72  71  70   -0.33080
 H       1.11017  1    116.38752  1    320.85191  1    72  71  70    0.10550
 C       1.52814  1    117.41932  1    349.23475  1    71  70   3   -0.15020
 C       1.48940  1    115.52289  1    284.69212  1    75  71  70   -0.06540
 C       1.39760  1    123.93485  1      1.69823  1    76  75  71   -0.12470
 C       1.39635  1    120.41956  1    182.09302  1    77  76  75   -0.13330
 C       1.39237  1    120.39210  1      0.09031  1    78  77  76   -0.13330
 C       1.39454  1    119.61042  1    359.46716  1    79  78  77   -0.13210
 C       1.39103  1    120.09299  1      0.38969  1    80  79  78   -0.12500
 H       1.10136  1    119.81311  1    180.62964  1    81  80  79    0.14180
 H       1.10136  1    120.06633  1    181.63458  1    80  79  78    0.13350
 H       1.10035  1    120.75354  1    180.63033  1    79  78  77    0.13160
 H       1.09993  1    119.73201  1    181.31410  1    78  77  76    0.12870
 H       1.09934  1    121.32338  1      3.27068  1    77  76  75    0.13290
 H       1.12607  1    109.27387  1     47.89258  1    75  71  70    0.11340
 H       1.12593  1    107.01130  1    164.05937  1    75  71  70    0.09400
 H       1.13119  1    106.08229  1    227.64407  1    71  70   3    0.11230
 H       1.00535  1     64.11226  1    216.37638  1    70   3   2    0.17700
 H       1.00460  1     45.81281  1     56.73173  1    70   3   2    0.15210
 N      16.98887  0     78.77108  0    276.65240  0     3   2   1   -0.32900
 C       1.47352  0     50.04108  0    198.47436  0    92   3   2   -0.09140
 C       1.54084  0    112.94709  0     70.56927  0    93  92   3    0.18270
 O       1.24033  0    121.30901  0    176.74567  0    94  93  92   -0.29770
 H       1.11115  1    117.37628  1    356.39396  1    94  93  92    0.09110
 C       1.54502  1    112.94632  1    309.17801  1    93  92   3   -0.15040
 C       1.48999  1    110.92525  1     52.96866  1    97  93  92   -0.06480
 C       1.40109  1    120.41888  1     83.44690  1    98  97  93   -0.13540
 C       1.39279  1    120.43296  1    180.65247  1    99  98  97   -0.11560
 C       1.39540  1    120.06775  1    359.78685  1   100  99  98   -0.14050
 C       1.39422  1    119.80947  1    359.77061  1   101 100  99   -0.12390
 C       1.39436  1    120.17144  1      0.39335  1   102 101 100   -0.14180
 H       1.09996  1    119.85830  1    182.03773  1   103 102 101    0.12300
 H       1.09929  1    119.93706  1    181.37948  1   102 101 100    0.12210
 H       1.09987  1    119.93375  1    180.91309  1   101 100  99    0.13210
 H       1.10174  1    119.98894  1    180.54656  1   100  99  98    0.14170
 H       1.10249  1    119.51581  1      1.68476  1    99  98  97    0.14150
 H       1.12377  1    109.53078  1    175.22448  1    97  93  92    0.13970
 H       1.12262  1    109.54594  1    291.39338  1    97  93  92    0.11030
 H       1.12707  1    107.02835  1    189.50194  1    93  92   3    0.13200
 H       1.00340  1     87.00622  1     79.53148  1    92   3   2    0.14620
 H       1.00360  1     75.27935  1    331.10391  1    92   3   2    0.12930
 N      17.89408  0     97.90475  0    267.28960  0     3   2   1   -0.29280
 C       1.43736  0    110.29372  0    222.59590  0   114   3   2   -0.11270
 C       1.49667  0    113.30282  0     44.24659  0   115 114   3    0.18340
 O       1.21152  0    117.76296  0    341.83825  0   116 115 114   -0.30590
 H       1.11001  1    117.51773  1    162.14283  1   116 115 114    0.11140
 C       1.55133  1    110.02272  1    279.58574  1   115 114   3   -0.17400
 C       1.52299  1    105.37339  1    359.57800  1   119 115 114   -0.17420
 C       1.53759  1    105.91884  1    355.82250  1   120 119 115   -0.08900
 H       1.12258  1    110.75631  1    130.90179  1   121 120 119    0.08500
 H       1.12424  1    110.14569  1    249.89126  1   121 120 119    0.07060
 H       1.11797  1    110.74847  1    115.88217  1   120 119 115    0.10960
 H       1.11628  1    111.24909  1    235.60025  1   120 119 115    0.07710
 H       1.12271  1    112.37472  1    120.94146  1   119 115 114    0.16060
 H       1.11648  1    109.74137  1    239.81457  1   119 115 114    0.08850
 H       1.13343  1    106.62392  1    162.35422  1   115 114   3    0.09290
 H       1.00609  1     33.62284  1    321.91403  1   114   3   2    0.16810
 N      17.12834  0    109.64320  0    254.84939  0     3   2   1   -0.35320
 C       1.45843  0     53.82819  0    185.26230  0   130   3   2   -0.06700
 C       1.54573  0    115.39702  0    325.30114  0   131 130   3    0.17920
 O       1.21650  0    121.78862  0    193.10814  0   132 131 130   -0.30830
 H       1.11457  1    116.17239  1     14.22162  1   132 131 130    0.07760
 C       1.53342  1    113.39577  1    196.38812  1   131 130   3   -0.22480
 C       1.53543  1    116.83843  1     34.69712  1   135 131 130    0.33340
 O       1.26975  1    120.18333  1     26.86594  1   136 135 131   -0.61000
 O       1.26462  1    117.14586  1    206.76712  1   136 135 131   -0.57940
 H       1.12030  1    108.91514  1    156.64478  1   135 131 130    0.10100
 H       1.12017  1    108.22125  1    273.67880  1   135 131 130    0.07240
 H       1.13617  1    105.55830  1     78.76384  1   131 130   3    0.07800
 H       1.00621  1    135.05060  1    101.90974  1   130   3   2    0.18350
 H       1.00375  1     56.51295  1     18.95835  1   130   3   2    0.11990
 N      12.50007  0     97.91996  0    261.63373  0     3   2   1   -0.33700
 C       1.44534  0     57.31406  0    322.50817  0   144   3   2   -0.08370
 C       1.53835  0    116.53274  0    230.26398  0   145 144   3    0.19510
 O       1.24316  0    120.46732  0    146.99107  0   146 145 144   -0.31210
 H       1.10871  1    117.17571  1    325.15002  1   146 145 144    0.10160
 C       1.55289  1    113.30197  1    106.42684  1   145 144   3   -0.16760
 C       1.48633  1    113.89292  1    182.71293  1   149 145 144   -0.07010
 C       1.40079  1    120.56249  1     68.55514  1   150 149 145   -0.12060
 C       1.39393  1    120.38353  1    179.07293  1   151 150 149   -0.12070
 C       1.39495  1    120.17408  1      0.09028  1   152 151 150   -0.14790
 C       1.39454  1    119.72941  1    359.33941  1   153 152 151   -0.13490
 C       1.39378  1    120.19235  1      0.40153  1   154 153 152   -0.13350
 H       1.09978  1    119.87369  1    180.16849  1   155 154 153    0.12250
 H       1.09907  1    119.92270  1    180.64209  1   154 153 152    0.11740
 H       1.10191  1    119.92702  1    179.62218  1   153 152 151    0.13790
 H       1.10238  1    119.59012  1    180.88905  1   152 151 150    0.14340
 H       1.10289  1    119.94215  1    358.87301  1   151 150 149    0.15160
 H       1.12587  1    107.88373  1    303.13386  1   149 145 144    0.10390
 H       1.12404  1    109.11689  1     59.03657  1   149 145 144    0.10290
 H       1.13611  1    106.17723  1    349.39191  1   145 144   3    0.12390
 H       1.00121  1     76.35195  1     87.88531  1   144   3   2    0.17510
 H       1.00181  1    168.62650  1    325.90428  1   144   3   2    0.15120
 N      10.94337  0    106.51163  0    240.89105  0     3   2   1   -0.33820
 C       1.46213  0     14.86456  0    265.09140  0   166   3   2   -0.08780
 C       1.54890  0    109.51012  0    131.27165  0   167 166   3    0.21220
 O       1.23101  0    125.00583  0    126.76891  0   168 167 166   -0.33180
 H       1.11463  1    113.73993  1    305.15751  1   168 167 166    0.09570
 C       1.54449  1    111.55902  1     11.31114  1   167 166   3   -0.12810
 C       1.46414  1    117.98704  1    174.23726  1   171 167 166   -0.17980
 C       1.39803  1    127.05418  1    284.76603  1   172 171 167   -0.08840
 N       1.39475  1    110.47914  1    188.94448  1   173 172 171   -0.19870
 C       1.39934  1    108.02889  1      3.09565  1   174 173 172   -0.01000
 C       1.44446  1    108.25894  1    356.56827  1   175 174 173   -0.08330
 C       1.39774  1    119.19989  1    180.22860  1   176 175 174   -0.10910
 C       1.38650  1    118.91873  1    359.20329  1   177 176 175   -0.13620
 C       1.40732  1    121.43151  1      0.28180  1   178 177 176   -0.10560
 C       1.38413  1    121.52302  1      0.51426  1   179 178 177   -0.14410
 H       1.10221  1    120.89717  1    180.82985  1   180 179 178    0.16030
 H       1.10591  1    120.02067  1    182.19341  1   179 178 177    0.15770
 H       1.10045  1    119.67407  1    181.68684  1   178 177 176    0.13450
 H       1.09993  1    120.27838  1    180.05971  1   177 176 175    0.13830
 H       0.99067  1    124.83880  1    163.89783  1   174 173 172    0.26280
 H       1.09176  1    129.00983  1     10.12078  1   173 172 171    0.14970
 H       1.12745  1    107.38652  1    296.80322  1   171 167 166    0.11020
 H       1.12966  1    107.97565  1     51.88990  1   171 167 166    0.09080
 H       1.12586  1    108.45642  1    250.42098  1   167 166   3    0.11500
 H       1.00287  1     99.55803  1    133.90274  1   166   3   2    0.16030
 H       1.00426  1    103.72378  1     21.75880  1   166   3   2    0.14830
 N      10.01719  0    101.54687  0    205.40459  0     3   2   1   -0.32930
 C       1.44716  0     60.44593  0    312.77637  0   192   3   2   -0.06260
 C       1.51484  0    114.54894  0    162.40538  0   193 192   3    0.31970
 O       1.23614  0    116.70478  0    115.46584  0   194 193 192   -0.38850
 N       1.35879  0    120.55811  0    294.85307  0   194 193 192   -0.37120
 C       1.46169  0    117.94215  0    183.10701  0   196 194 193   -0.04390
 C       1.50738  0    120.92050  0    281.62350  0   197 196 194    0.19680
 O       1.23358  0    117.93172  0    174.66855  0   198 197 196   -0.31680
 H       1.10888  1    119.04109  1    356.16278  1   198 197 196    0.10460
 C       1.55390  1    111.15964  1    154.39658  1   197 196 194   -0.11270
 C       1.51216  1    111.41075  1    299.58467  1   201 197 196   -0.21000
 H       1.11724  1    111.52077  1     69.76867  1   202 201 197    0.08150
 H       1.11728  1    109.76772  1    189.44526  1   202 201 197    0.07460
 H       1.11683  1    110.58353  1    309.19762  1   202 201 197    0.08690
 C       1.51252  1    111.98025  1     64.50532  1   201 197 196   -0.21280
 H       1.11702  1    110.41196  1     50.08683  1   206 201 197    0.06910
 H       1.11728  1    109.79809  1    169.80744  1   206 201 197    0.07790
 H       1.11676  1    111.63534  1    289.19295  1   206 201 197    0.07820
 H       1.12928  1    105.74772  1    182.39577  1   201 197 196    0.10860
 H       1.14245  1    105.41145  1     39.05637  1   197 196 194    0.14130
 H       0.98831  1    122.48017  1      3.99110  1   196 194 193    0.24410
 C       1.54149  1    116.65229  1     34.32267  1   193 192   3   -0.19920
 C       1.52270  1    112.35130  1    269.16385  1   213 193 192   -0.10120
 C       1.51615  1    109.75904  1    169.14258  1   214 213 193   -0.23190
 H       1.12158  1    111.40058  1     73.04018  1   215 214 213    0.12240
 H       1.11720  1    110.20405  1    192.35676  1   215 214 213    0.08580
 H       1.11641  1    110.04516  1    311.79795  1   215 214 213    0.06680
 C       1.51501  1    112.24555  1    290.71843  1   214 213 193   -0.21160
 H       1.11586  1    111.60834  1     64.59227  1   219 214 213    0.05460
 H       1.11732  1    109.63241  1    184.69402  1   219 214 213    0.08480
 H       1.11720  1    110.42796  1    303.62334  1   219 214 213    0.09000
 H       1.12900  1    108.14354  1     50.96048  1   214 213 193    0.07940
 H       1.12329  1    109.74104  1     30.85589  1   213 193 192    0.09100
 H       1.12189  1    109.91281  1    148.58604  1   213 193 192    0.09440
 H       1.13993  1    105.08265  1    275.73417  1   193 192   3    0.13130
 H       1.00472  1     57.58124  1    169.59074  1   192   3   2    0.16050
 H       1.00469  1     96.32444  1     63.11901  1   192   3   2    0.14490
 N      11.18833  0    145.22708  0    179.37926  0     3   2   1   -0.32870
 C       1.47538  0     38.91567  0     92.42374  0   229   3   2   -0.11030
 C       1.53156  0    110.85889  0     76.62987  0   230 229   3    0.20730
 O       1.23608  0    120.93801  0    131.97322  0   231 230 229   -0.28230
 H       1.10912  1    116.53447  1    310.68480  1   231 230 229    0.09060
 C       1.54205  1    112.03200  1    314.25397  1   230 229   3   -0.13990
 C       1.48552  1    114.87003  1    188.03850  1   234 230 229   -0.10730
 C       1.40011  1    120.50389  1    255.71021  1   235 234 230   -0.11480
 C       1.39411  1    120.31282  1    184.98367  1   236 235 234   -0.12090
 C       1.39609  1    120.09923  1      0.00000  1   237 236 235   -0.10770
 C       1.39597  1    119.79323  1    359.26759  1   238 237 236   -0.15130
 C       1.39269  1    120.18959  1      0.98051  1   239 238 237   -0.12140
 H       1.09975  1    119.99702  1    179.47127  1   240 239 238    0.12110
 H       1.10135  1    119.64186  1    179.99142  1   239 238 237    0.13930
 H       1.10350  1    119.91666  1    179.02425  1   238 237 236    0.16970
 H       1.10183  1    120.19793  1    179.49330  1   237 236 235    0.15920
 H       1.10001  1    120.03586  1      3.95686  1   236 235 234    0.12460
 H       1.12498  1    108.18467  1    308.48438  1   234 230 229    0.08330
 H       1.12440  1    108.86145  1     64.69026  1   234 230 229    0.08260
 H       1.13009  1    107.51396  1    194.39466  1   230 229   3    0.13660
 H       1.00097  1    118.51092  1      7.41913  1   229   3   2    0.14390
 H       1.00155  1     71.08168  1    266.04761  1   229   3   2    0.13230
 N      10.63207  0    157.78032  0    247.22641  0     3   2   1   -0.32110
 C       1.45686  0     61.45363  0     72.53461  0   251   3   2   -0.11530
 C       1.53079  0    114.33401  0    108.37627  0   252 251   3    0.19440
 O       1.24202  0    122.12129  0    166.61502  0   253 252 251   -0.29880
 H       1.11128  1    116.74896  1    347.54031  1   253 252 251    0.07920
 C       1.53878  1    116.11799  1    338.62570  1   252 251   3   -0.10230
 C       1.46869  1    109.57991  1    290.65702  1   256 252 251   -0.17160
 C       1.39064  1    127.11047  1    110.67353  1   257 256 252   -0.06460
 N       1.40294  1    110.63572  1    184.24803  1   258 257 256   -0.20690
 C       1.40674  1    107.59343  1    355.85378  1   259 258 257   -0.02280
 C       1.44462  1    108.27249  1      3.83022  1   260 259 258   -0.07360
 C       1.39558  1    119.39472  1    177.92706  1   261 260 259   -0.09380
 C       1.38810  1    119.03740  1    359.47061  1   262 261 260   -0.14750
 C       1.40506  1    121.32347  1    359.94971  1   263 262 261   -0.10050
 C       1.38867  1    121.38062  1      0.40219  1   264 263 262   -0.16370
 H       1.09814  1    121.19058  1    179.53697  1   265 264 263    0.12960
 H       1.10411  1    118.89165  1    180.06276  1   264 263 262    0.15970
 H       1.10085  1    119.87178  1    179.35521  1   263 262 261    0.14480
 H       1.10020  1    120.15965  1    178.69743  1   262 261 260    0.13820
 H       0.98960  1    122.48900  1    204.12043  1   259 258 257    0.23700
 H       1.09450  1    129.22415  1      2.17618  1   258 257 256    0.16740
 H       1.12173  1    110.41060  1     52.84306  1   256 252 251    0.08220
 H       1.12463  1    108.53725  1    170.92652  1   256 252 251    0.11700
 H       1.14123  1    105.22951  1    221.93706  1   252 251   3    0.13280
 H       1.00458  1     89.55113  1    321.10751  1   251   3   2    0.16580
 H       1.00374  1     60.95166  1    210.72881  1   251   3   2    0.12930
 N       8.67740  0     38.22060  0    193.99078  0     3   2   1   -0.34450
 C       1.42114  0     58.23409  0     50.35430  0   277   3   2   -0.04580
 C       1.53309  0    116.04025  0    101.50935  0   278 277   3    0.32990
 O       1.21854  0    114.35152  0    130.77104  0   279 278 277   -0.41790
 N       1.34627  0    124.98155  0    307.65807  0   279 278 277   -0.30960
 C       1.44346  0    119.05048  0    178.55598  0   281 279 278   -0.03080
 C       1.53151  0    110.56490  0    303.77749  0   282 281 279    0.19270
 O       1.24540  0    121.78839  0    134.73572  0   283 282 281   -0.32600
 H       1.11015  1    116.78784  1    314.79438  1   283 282 281    0.09530
 C       1.54516  1    107.24022  1    183.61163  1   282 281 279   -0.15810
 C       1.52547  1    105.64662  1    350.49295  1   286 282 281   -0.16580
 C       1.53872  1    106.34894  1     13.87252  1   287 286 282   -0.05130
 H       1.12501  1    109.89851  1    105.51509  1   288 287 286    0.07010
 H       1.13293  1    110.90058  1    225.96290  1   288 287 286    0.19170
 H       1.11708  1    111.50044  1    134.41663  1   287 286 282    0.07710
 H       1.11952  1    110.91366  1    254.67707  1   287 286 282    0.11370
 H       1.11753  1    110.58555  1    110.60915  1   286 282 281    0.07190
 H       1.11738  1    109.82433  1    229.89967  1   286 282 281    0.10490
 H       1.13162  1    109.84015  1     63.36864  1   282 281 279    0.13320
 C       1.54655  1    115.07283  1    334.03432  1   278 277   3   -0.18830
 C       1.48938  1    110.89415  1    304.76090  1   296 278 277   -0.07640
 C       1.40091  1    120.61810  1    299.80050  1   297 296 278   -0.13860
 C       1.39335  1    120.31351  1    180.10140  1   298 297 296   -0.15130
 C       1.39427  1    120.10184  1      0.41663  1   299 298 297   -0.16030
 C       1.39427  1    119.80558  1      0.29167  1   300 299 298   -0.13090
 C       1.39530  1    120.39211  1    359.43908  1   301 300 299   -0.10160
 H       1.11377  1    119.99332  1    178.59637  1   302 301 300    0.21780
 H       1.09966  1    120.32694  1    178.59586  1   301 300 299    0.12910
 H       1.09845  1    119.98116  1    179.53047  1   300 299 298    0.10410
 H       1.09867  1    119.76953  1    179.61277  1   299 298 297    0.10780
 H       1.10034  1    119.78971  1    358.83741  1   298 297 296    0.13250
 H       1.12958  1    110.30558  1     66.48113  1   296 278 277    0.15960
 H       1.12166  1    108.52252  1    184.65723  1   296 278 277    0.11470
 H       1.14016  1    106.44353  1    216.17425  1   278 277   3    0.11940
 H       1.00419  1    102.17319  1    305.19171  1   277   3   2    0.15340
 H       1.00578  1     58.34176  1    200.96210  1   277   3   2    0.15680
 N      11.50103  0     41.84600  0    249.35006  0     3   2   1   -0.34120
 C       1.46571  0     95.67219  0    122.02735  0   313   3   2   -0.09430
 C       1.53380  0    108.58586  0    148.98325  0   314 313   3    0.20180
 O       1.23462  0    124.42499  0    138.84525  0   315 314 313   -0.31530
 H       1.11509  1    115.02800  1    317.20704  1   315 314 313    0.08360
 C       1.54260  1    116.52114  1     25.85455  1   314 313   3   -0.13350
 C       1.51428  1    110.13459  1    189.48570  1   318 314 313   -0.21360
 H       1.11738  1    110.43452  1     67.40705  1   319 318 314    0.07310
 H       1.11776  1    109.95451  1    187.04465  1   319 318 314    0.08480
 H       1.11702  1    110.80168  1    307.28368  1   319 318 314    0.07550
 C       1.51504  1    111.06369  1    311.38979  1   318 314 313   -0.22740
 H       1.11969  1    111.03751  1     71.74076  1   323 318 314    0.08550
 H       1.11945  1    110.07685  1    190.96543  1   323 318 314    0.09960
 H       1.11758  1    110.77593  1    310.88777  1   323 318 314    0.07830
 H       1.12799  1    108.35430  1     70.18127  1   318 314 313    0.09970
 H       1.13060  1    106.28349  1    265.84817  1   314 313   3    0.12030
 H       1.00365  1     21.83722  1    348.32077  1   313   3   2    0.17320
 H       1.00163  1    100.16281  1    233.95899  1   313   3   2    0.14540
 N      14.72332  0    119.88957  0    302.81367  0     3   2   1   -0.33740
 C       1.45021  0     37.30719  0    306.75107  0   331   3   2   -0.07890
 C       1.54346  0    110.63712  0    180.33963  0   332 331   3    0.15940
 O       1.24270  0    122.55259  0    311.49323  0   333 332 331   -0.33860
 H       1.10995  1    115.30791  1    132.88534  1   333 332 331    0.12080
 C       1.52845  1    110.99817  1     57.53637  1   332 331   3   -0.21600
 C       1.51378  1    115.99683  1    186.29624  1   336 332 331    0.31210
 O       1.26674  1    122.65157  1     19.95220  1   337 336 332   -0.58980
 O       1.27240  1    116.64184  1    198.56247  1   337 336 332   -0.58900
 H       1.12436  1    108.70354  1    305.34794  1   336 332 331    0.11170
 H       1.12176  1    109.76434  1     63.50226  1   336 332 331    0.08430
 H       1.12970  1    108.22894  1    298.28849  1   332 331   3    0.14330
 H       1.00212  1     98.36761  1     60.35546  1   331   3   2    0.13460
 H       1.00195  1    145.93851  1    280.31921  1   331   3   2    0.12900
 N      12.38036  0    104.96082  0    284.46983  0     3   2   1   -0.36390
 C       1.45859  0     70.22530  0    354.34928  0   345   3   2   -0.02740
 C       1.51962  0    111.83760  0    117.38431  0   346 345   3    0.28150
 O       1.23555  0    119.95914  0    119.13348  0   347 346 345   -0.42340
 N       1.36644  0    116.12883  0    297.27396  0   347 346 345   -0.36690
 C       1.45852  0    122.03281  0    181.45509  0   349 347 346   -0.04210
 C       1.52059  0    119.21913  0    241.02480  0   350 349 347    0.19570
 O       1.22034  0    112.83439  0    233.01771  0   351 350 349   -0.29750
 H       1.10278  1    120.65297  1     53.82151  1   351 350 349    0.10920
 C       1.54805  1    110.00708  1    113.22286  1   350 349 347   -0.15690
 C       1.51990  1    113.75398  1    296.11846  1   354 350 349   -0.10830
 C       1.51663  1    109.53789  1    170.96244  1   355 354 350   -0.21020
 H       1.11625  1    110.59860  1     62.35794  1   356 355 354    0.05910
 H       1.11814  1    110.17147  1    182.24241  1   356 355 354    0.07090
 H       1.11723  1    110.43377  1    301.95720  1   356 355 354    0.08850
 C       1.51438  1    111.54918  1    293.19840  1   355 354 350   -0.21200
 H       1.11825  1    110.43855  1     66.99540  1   360 355 354    0.08710
 H       1.11824  1    110.46168  1    186.24536  1   360 355 354    0.06690
 H       1.11659  1    110.69879  1    306.35144  1   360 355 354    0.04980
 H       1.12786  1    109.48492  1     52.93614  1   355 354 350    0.09680
 H       1.12322  1    108.45331  1     59.02033  1   354 350 349    0.12580
 H       1.12181  1    108.57609  1    175.58618  1   354 350 349    0.08230
 H       1.14050  1    106.36534  1    357.57872  1   350 349 347    0.10590
 H       1.00321  1    121.45831  1    358.74284  1   349 347 346    0.28630
 C       1.53851  1    113.79057  1    354.59279  1   346 345   3   -0.18050
 C       1.52204  1    113.59069  1    301.42275  1   369 346 345   -0.09720
 C       1.51756  1    112.57969  1     84.94935  1   370 369 346   -0.21840
 H       1.11940  1    111.59133  1     28.15873  1   371 370 369    0.11090
 H       1.11871  1    110.30673  1    148.74252  1   371 370 369    0.06620
 H       1.11681  1    110.66607  1    267.80329  1   371 370 369    0.08430
 C       1.51689  1    109.22088  1    207.77727  1   370 369 346   -0.20960
 H       1.11813  1    110.17952  1     56.39311  1   375 370 369    0.04950
 H       1.11820  1    110.60226  1    176.26150  1   375 370 369    0.06840
 H       1.11720  1    110.40125  1    296.30160  1   375 370 369    0.09560
 H       1.12342  1    108.20196  1    325.30427  1   370 369 346    0.07260
 H       1.12372  1    110.30554  1     63.14696  1   369 346 345    0.10810
 H       1.12321  1    107.23480  1    179.71892  1   369 346 345    0.08380
 H       1.13125  1    106.76151  1    234.38327  1   346 345   3    0.10580
 H       1.00614  1     42.31182  1    159.70747  1   345   3   2    0.20030
 H       1.00086  1    135.00704  1     94.86181  1   345   3   2    0.13770
 N      10.68735  0    128.65141  0    312.98371  0     3   2   1   -0.34780
 C       1.48631  0     40.52725  0     11.00505  0   385   3   2   -0.06180
 C       1.53547  0    112.47589  0     77.79441  0   386 385   3    0.27570
 O       1.24135  0    121.32684  0    140.32846  0   387 386 385   -0.35920
 N       1.30757  0    113.87122  0    319.51944  0   387 386 385   -0.36380
 C       1.46212  0    123.58756  0    180.87103  0   389 387 386   -0.04720
 C       1.53121  0    108.52389  0    269.83224  0   390 389 387    0.18270
 O       1.23565  0    121.25330  0    262.58399  0   391 390 389   -0.31720
 H       1.10942  1    115.95391  1     81.63949  1   391 390 389    0.10730
 C       1.53152  1    114.02345  1    146.38424  1   390 389 387   -0.13000
 C       1.48685  1    113.48027  1    304.23408  1   394 390 389   -0.09420
 C       1.40094  1    121.12762  1    307.84359  1   395 394 390   -0.12820
 C       1.39453  1    120.52060  1    180.40142  1   396 395 394   -0.10460
 C       1.39577  1    119.78498  1      0.46618  1   397 396 395   -0.11820
 C       1.39452  1    119.98873  1    359.88510  1   398 397 396   -0.15260
 C       1.39219  1    120.17798  1    359.90913  1   399 398 397   -0.14790
 H       1.09935  1    119.86820  1    180.92048  1   400 399 398    0.11710
 H       1.09957  1    120.00299  1    181.03993  1   399 398 397    0.11640
 H       1.10045  1    119.57796  1    181.00930  1   398 397 396    0.14260
 H       1.11087  1    120.48234  1    181.71448  1   397 396 395    0.20260
 H       1.10091  1    120.16139  1      1.73504  1   396 395 394    0.13870
 H       1.12381  1    109.12514  1     67.74477  1   394 390 389    0.09880
 H       1.12374  1    107.14961  1    183.46179  1   394 390 389    0.09410
 H       1.13499  1    107.53253  1     25.54569  1   390 389 387    0.13760
 H       0.99661  1    121.61791  1    346.39061  1   389 387 386    0.23490
 C       1.53740  1    112.55551  1    312.68316  1   386 385   3   -0.07710
 C       1.47266  1    108.60226  1    186.84992  1   410 386 385   -0.15420
 N       1.39804  1    123.91280  1     93.45062  1   411 410 386   -0.16240
 C       1.39302  1    106.46869  1    189.81115  1   412 411 410   -0.08340
 N       1.35554  1    111.76310  1    358.28348  1   413 412 411   -0.15260
 C       1.38662  1    105.72720  1      0.16606  1   414 413 412   -0.17770
 H       1.08903  1    121.87843  1    181.20002  1   415 414 413    0.15800
 H       1.09359  1    122.98206  1    180.98847  1   413 412 411    0.18510
 H       1.00049  1    124.48541  1    356.02213  1   412 411 410    0.30040
 H       1.12885  1    108.23990  1    306.96763  1   410 386 385    0.14720
 H       1.12087  1    110.68039  1     66.07636  1   410 386 385    0.07630
 H       1.13428  1    106.26408  1    195.01532  1   386 385   3    0.16580
 H       0.99892  1     70.97585  1    197.73014  1   385   3   2    0.14070
 H       0.99781  1    122.48392  1     95.34585  1   385   3   2    0.13900
 O       3.37296  0    100.11538  0    322.17998  0     3   2   1   -0.43010
 H       0.96558  1     64.22732  1    304.88094  1   424   3   2    0.22090
 H       0.96295  1    166.41105  1    290.03400  1   424   3   2    0.20570

