
 -1004.636837 

 N       0.00000  0      0.00000  0      0.00000  0     0   0   0   -0.35050
 C       1.43541  0      0.00000  0      0.00000  0     1   0   0   -0.10120
 C       1.51361  0    105.85431  0      0.00000  0     2   1   0    0.18400
 O       1.21823  0    118.28448  0    316.65614  0     3   2   1   -0.30270
 H       1.10914  1    117.73957  1    136.71618  1     3   2   1    0.09210
 C       1.53439  1    111.48918  1     84.82618  1     2   3   4   -0.15380
 C       1.51142  1    112.89306  1     56.57232  1     6   2   3   -0.23180
 C       1.52939  1    113.03482  1     77.54358  1     7   6   2    0.32640
 O       1.26542  1    120.04894  1    296.93195  1     8   7   6   -0.58130
 O       1.27334  1    118.23898  1    117.28036  1     8   7   6   -0.62060
 H       1.12245  1    108.86692  1    197.95330  1     7   6   2    0.08650
 H       1.12051  1    110.52038  1    315.83620  1     7   6   2    0.06470
 H       1.12416  1    108.23345  1    176.82737  1     6   2   3    0.08490
 H       1.12320  1    109.47526  1    292.77017  1     6   2   3    0.08090
 H       1.13809  1    108.46679  1    200.88118  1     2   3   4    0.14530
 H       1.00433  1    109.74505  1    160.43797  1     1   2   3    0.13280
 H       1.00957  1    111.24328  1     42.11777  1     1   2   3    0.16910
 N       7.96014  0     75.09678  0    335.36568  0     3   2   1   -0.34700
 C       1.43306  0     42.93610  0    322.43062  0    18   3   2   -0.06740
 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   -0.41480
 N       1.33108  0    117.44794  0    215.43053  0    20  19  18   -0.35940
 C       1.45235  0    123.47707  0    179.52223  0    22  20  19   -0.02830
 C       1.53754  0    111.92080  0    301.14966  0    23  22  20    0.18330
 O       1.25976  0    125.74037  0    157.66496  0    24  23  22   -0.34000
 H       1.11386  1    115.33108  1    337.66730  1    24  23  22    0.09360
 C       1.54452  1    112.40005  1    178.69846  1    23  22  20   -0.06690
 C       1.46216  1    109.80624  1    276.11882  1    27  23  22   -0.24400
 C       1.40454  1    128.07825  1     92.17957  1    28  27  23   -0.02770
 N       1.38445  1    110.68234  1    182.31646  1    29  28  27   -0.19110
 C       1.39779  1    107.87963  1    359.19838  1    30  29  28   -0.01690
 C       1.45098  1    108.53366  1      0.99957  1    31  30  29   -0.07680
 C       1.39646  1    119.99464  1    179.53745  1    32  31  30   -0.12360
 C       1.38524  1    119.06259  1      0.87084  1    33  32  31   -0.16890
 C       1.40661  1    120.93660  1      0.85736  1    34  33  32   -0.14920
 C       1.38471  1    121.63377  1    359.07069  1    35  34  33   -0.11300
 H       1.09853  1    121.48239  1    176.75659  1    36  35  34    0.16260
 H       1.09961  1    119.20438  1    178.54496  1    35  34  33    0.11870
 H       1.09860  1    119.98220  1    180.16334  1    34  33  32    0.10150
 H       1.09893  1    119.81515  1    180.51152  1    33  32  31    0.11790
 H       1.03156  1    123.59422  1    172.92815  1    30  29  28    0.32750
 H       1.09875  1    128.98159  1      3.18813  1    29  28  27    0.19930
 H       1.12311  1    110.95438  1     39.22721  1    27  23  22    0.09960
 H       1.12435  1    107.58137  1    156.83334  1    27  23  22    0.09530
 H       1.13492  1    108.31521  1     58.72373  1    23  22  20    0.13500
 H       0.99904  1    122.06655  1    359.72090  1    22  20  19    0.26600
 C       1.53422  1    113.43529  1    345.47393  1    19  18   3   -0.16720
 C       1.50954  1    109.06791  1    204.77459  1    47  19  18    0.30790
 O       1.24405  1    123.40104  1    241.91640  1    48  47  19   -0.43250
 O       1.33916  1    117.39860  1     59.10872  1    48  47  19   -0.29730
 C       1.61584  0    113.12490  1    190.74106  1    50  48  47    0.03530
 H       1.11305  1    106.59823  1     27.24652  1    51  50  48    0.13810
 H       1.11078  1    103.04657  1    268.75512  1    51  50  48    0.12850
Cl       3.14200  1    159.45446  1    340.68433  1    51  50  48   -0.84990
 C       1.50094  1    103.48092  1    148.24913  1    51  50  48   -0.16410
 H       1.12514  1    109.90491  1    351.24649  1    55  51  50    0.09200
 H       1.12392  1    108.88787  1    233.96448  1    55  51  50    0.09430
 C       1.51333  1    111.89170  1    113.30235  1    55  51  50   -0.17500
 H       1.12281  1    109.62695  1    303.77724  1    58  55  51    0.09150
 C       1.50596  1    111.05149  1    181.96306  1    58  55  51   -0.21280
 H       1.11835  1    110.32836  1    300.12916  1    60  58  55    0.06400
 H       1.11787  1    110.41554  1    180.22608  1    60  58  55    0.06840
 H       1.11902  1    110.96126  1     60.16545  1    60  58  55    0.06970
 H       1.12484  1    108.82188  1     61.04947  1    58  55  51    0.10780
 H       1.12432  1    109.95920  1    323.07916  1    47  19  18    0.15370
 H       1.11928  1    113.01249  1     83.38726  1    47  19  18    0.12670
 H       1.16404  1    106.91901  1    234.37155  1    19  18   3    0.08670
 H       1.00166  1    150.69299  1    351.87589  1    18   3   2    0.16640
 H       1.00129  1     93.68117  1    206.92086  1    18   3   2    0.16610
 N      11.18390  0     45.95169  0    335.35266  0     3   2   1   -0.33360
 C       1.48474  0    109.83433  0    318.64400  0    70   3   2   -0.09950
 C       1.54617  0    110.48582  0    112.74304  0    71  70   3    0.19990
 O       1.23698  0    121.33134  0    141.68350  0    72  71  70   -0.32620
 H       1.11010  1    116.35211  1    320.14881  1    72  71  70    0.10350
 C       1.52997  1    116.67460  1    351.52406  1    71  70   3   -0.15220
 C       1.48723  1    115.86781  1    288.77098  1    75  71  70   -0.07380
 C       1.39688  1    124.03924  1    351.82939  1    76  75  71   -0.14070
 C       1.39639  1    120.31173  1    180.11409  1    77  76  75   -0.13240
 C       1.39242  1    120.41029  1      0.66166  1    78  77  76   -0.13680
 C       1.39645  1    119.62437  1      0.27200  1    79  78  77   -0.12460
 C       1.39129  1    120.09308  1    358.94742  1    80  79  78   -0.12500
 H       1.10476  1    119.75035  1    182.10882  1    81  80  79    0.15650
 H       1.10268  1    120.14694  1    179.59375  1    80  79  78    0.14650
 H       1.10140  1    120.46722  1    181.61062  1    79  78  77    0.13590
 H       1.09974  1    119.71094  1    181.50379  1    78  77  76    0.12410
 H       1.09946  1    120.98924  1      0.77569  1    77  76  75    0.12860
 H       1.12681  1    109.22925  1     52.07356  1    75  71  70    0.10730
 H       1.12656  1    107.86353  1    167.94123  1    75  71  70    0.09820
 H       1.12852  1    106.61992  1    229.12106  1    71  70   3    0.11640
 H       1.00524  1     61.13733  1    217.55849  1    70   3   2    0.17490
 H       1.00417  1     49.05215  1     57.44560  1    70   3   2    0.14780
 N      16.98887  0     78.77108  0    276.65240  0     3   2   1   -0.33040
 C       1.47352  0     50.04108  0    198.47436  0    92   3   2   -0.10210
 C       1.54084  0    112.94709  0     70.56927  0    93  92   3    0.19530
 O       1.24033  0    121.30901  0    176.74567  0    94  93  92   -0.29970
 H       1.10990  1    116.97467  1    356.71001  1    94  93  92    0.10140
 C       1.54781  1    112.56377  1    309.37401  1    93  92   3   -0.15470
 C       1.49024  1    110.43913  1     48.31879  1    97  93  92   -0.06360
 C       1.40016  1    120.48588  1     86.92271  1    98  97  93   -0.13540
 C       1.39385  1    120.31424  1    182.71296  1    99  98  97   -0.11700
 C       1.39473  1    120.18408  1    359.43689  1   100  99  98   -0.13310
 C       1.39445  1    119.79400  1    359.78513  1   101 100  99   -0.13630
 C       1.39376  1    120.12251  1      0.47234  1   102 101 100   -0.14230
 H       1.09970  1    119.95467  1    181.21505  1   103 102 101    0.12030
 H       1.09919  1    119.96914  1    181.10366  1   102 101 100    0.12040
 H       1.09953  1    119.96186  1    180.38224  1   101 100  99    0.13240
 H       1.10222  1    119.69837  1    180.17381  1   100  99  98    0.14400
 H       1.10234  1    119.66991  1      3.32540  1    99  98  97    0.14620
 H       1.12340  1    109.71295  1    170.16536  1    97  93  92    0.13680
 H       1.12154  1    109.61810  1    286.98268  1    97  93  92    0.10520
 H       1.12703  1    107.63632  1    189.16417  1    93  92   3    0.12800
 H       1.00251  1    111.65674  1    102.42055  1    92   3   2    0.14060
 H       1.00349  1     60.84351  1      3.27588  1    92   3   2    0.14390
 N      17.89408  0     97.90475  0    267.28960  0     3   2   1   -0.29140
 C       1.43736  0    110.29372  0    222.59590  0   114   3   2   -0.11490
 C       1.49667  0    113.30282  0     44.24659  0   115 114   3    0.18240
 O       1.21152  0    117.76296  0    341.83825  0   116 115 114   -0.30290
 H       1.10995  1    117.49030  1    162.07228  1   116 115 114    0.11180
 C       1.55254  1    110.06027  1    279.57084  1   115 114   3   -0.17260
 C       1.52311  1    105.34804  1    359.12093  1   119 115 114   -0.17510
 C       1.53711  1    105.92375  1    356.12997  1   120 119 115   -0.09090
 H       1.12262  1    110.80650  1    130.79033  1   121 120 119    0.08460
 H       1.12446  1    110.13532  1    249.86058  1   121 120 119    0.07020
 H       1.11802  1    110.68112  1    116.20674  1   120 119 115    0.11000
 H       1.11625  1    111.18740  1    235.89131  1   120 119 115    0.07650
 H       1.12262  1    112.38133  1    120.44295  1   119 115 114    0.16100
 H       1.11652  1    109.75304  1    239.36399  1   119 115 114    0.08780
 H       1.13351  1    106.60911  1    162.33870  1   115 114   3    0.09330
 H       1.00626  1     33.28886  1    321.81134  1   114   3   2    0.16840
 N      17.12834  0    109.64320  0    254.84939  0     3   2   1   -0.35030
 C       1.45843  0     53.82819  0    185.26230  0   130   3   2   -0.06860
 C       1.54573  0    115.39702  0    325.30114  0   131 130   3    0.17440
 O       1.21650  0    121.78862  0    193.10814  0   132 131 130   -0.30610
 H       1.11465  1    116.17252  1     14.18270  1   132 131 130    0.07870
 C       1.53315  1    113.29396  1    196.53113  1   131 130   3   -0.22390
 C       1.53495  1    116.80217  1     36.01977  1   135 131 130    0.33400
 O       1.26993  1    120.18438  1     26.21758  1   136 135 131   -0.61270
 O       1.26466  1    117.17563  1    206.02625  1   136 135 131   -0.57950
 H       1.12041  1    108.84175  1    157.68769  1   135 131 130    0.10030
 H       1.12018  1    108.24399  1    274.69129  1   135 131 130    0.07400
 H       1.13601  1    105.63601  1     78.87131  1   131 130   3    0.07990
 H       1.00625  1    133.90121  1    101.14164  1   130   3   2    0.18180
 H       1.00385  1     56.28689  1     17.57200  1   130   3   2    0.12070
 N      12.50007  0     97.91996  0    261.63373  0     3   2   1   -0.33450
 C       1.44534  0     57.31406  0    322.50817  0   144   3   2   -0.08730
 C       1.53835  0    116.53274  0    230.26398  0   145 144   3    0.19590
 O       1.24316  0    120.46732  0    146.99107  0   146 145 144   -0.30700
 H       1.10856  1    117.16442  1    325.47493  1   146 145 144    0.09880
 C       1.55234  1    113.67439  1    106.21073  1   145 144   3   -0.16330
 C       1.48714  1    113.63075  1    184.77540  1   149 145 144   -0.07760
 C       1.40080  1    120.58450  1     71.43057  1   150 149 145   -0.13020
 C       1.39454  1    120.54630  1    178.93323  1   151 150 149   -0.12560
 C       1.39563  1    120.07767  1      0.69495  1   152 151 150   -0.14250
 C       1.39482  1    119.75274  1    358.64344  1   153 152 151   -0.13940
 C       1.39403  1    120.25818  1      0.71602  1   154 153 152   -0.13480
 H       1.09962  1    119.87017  1    180.24813  1   155 154 153    0.11840
 H       1.09911  1    119.90973  1    180.72421  1   154 153 152    0.11790
 H       1.10249  1    119.80723  1    179.04924  1   153 152 151    0.14400
 H       1.10744  1    119.88420  1    181.86409  1   152 151 150    0.17430
 H       1.10241  1    119.95495  1    358.60092  1   151 150 149    0.14680
 H       1.12542  1    107.96844  1    305.18440  1   149 145 144    0.09750
 H       1.12372  1    109.14933  1     61.13108  1   149 145 144    0.10110
 H       1.13615  1    106.10191  1    349.04678  1   145 144   3    0.12500
 H       1.00142  1     73.60686  1     90.47335  1   144   3   2    0.17100
 H       1.00212  1    167.48778  1    346.51363  1   144   3   2    0.14930
 N      10.94337  0    106.51163  0    240.89105  0     3   2   1   -0.34110
 C       1.46213  0     14.86456  0    265.09140  0   166   3   2   -0.09200
 C       1.54890  0    109.51012  0    131.27165  0   167 166   3    0.22250
 O       1.23101  0    125.00583  0    126.76891  0   168 167 166   -0.33740
 H       1.11412  1    113.71205  1    304.85225  1   168 167 166    0.09900
 C       1.54932  1    110.40886  1     12.01136  1   167 166   3   -0.11640
 C       1.46230  1    118.75475  1    162.43405  1   171 167 166   -0.22850
 C       1.40776  1    125.83446  1    254.06327  1   172 171 167   -0.07820
 N       1.38575  1    111.13058  1    190.56774  1   173 172 171   -0.19200
 C       1.39629  1    107.47988  1      1.82129  1   174 173 172   -0.01860
 C       1.45038  1    108.80709  1    358.15813  1   175 174 173   -0.06560
 C       1.39668  1    119.67472  1    179.34576  1   176 175 174   -0.12310
 C       1.38502  1    119.09150  1      0.08904  1   177 176 175   -0.15360
 C       1.40652  1    121.08857  1    359.85702  1   178 177 176   -0.15620
 C       1.38378  1    121.61668  1      0.06970  1   179 178 177   -0.11090
 H       1.10025  1    120.70087  1    180.53893  1   180 179 178    0.15200
 H       1.10233  1    119.81465  1    181.69406  1   179 178 177    0.13460
 H       1.09947  1    119.76553  1    181.35513  1   178 177 176    0.10720
 H       1.09925  1    119.91791  1    182.05212  1   177 176 175    0.12680
 H       1.03998  1    124.73101  1    167.13374  1   174 173 172    0.32770
 H       1.09450  1    128.42218  1      9.38448  1   173 172 171    0.16400
 H       1.12678  1    106.92350  1    285.01355  1   171 167 166    0.10250
 H       1.12951  1    107.92146  1     40.19127  1   171 167 166    0.08530
 H       1.12450  1    108.97143  1    251.02598  1   167 166   3    0.11170
 H       1.00281  1     99.09328  1    132.01607  1   166   3   2    0.15690
 H       1.00432  1    104.13503  1     20.02411  1   166   3   2    0.14810
 N      10.01719  0    101.54687  0    205.40459  0     3   2   1   -0.33300
 C       1.44716  0     60.44593  0    312.77637  0   192   3   2   -0.06380
 C       1.51484  0    114.54894  0    162.40538  0   193 192   3    0.32070
 O       1.23614  0    116.70478  0    115.46584  0   194 193 192   -0.39340
 N       1.35879  0    120.55811  0    294.85307  0   194 193 192   -0.37020
 C       1.46169  0    117.94215  0    183.10701  0   196 194 193   -0.04460
 C       1.50738  0    120.92050  0    281.62350  0   197 196 194    0.19420
 O       1.23358  0    117.93172  0    174.66855  0   198 197 196   -0.31780
 H       1.10893  1    119.06117  1    356.30311  1   198 197 196    0.10400
 C       1.55403  1    111.12735  1    154.33976  1   197 196 194   -0.11080
 C       1.51222  1    111.34687  1    298.71579  1   201 197 196   -0.21070
 H       1.11734  1    111.56248  1     69.15803  1   202 201 197    0.08680
 H       1.11725  1    109.75304  1    188.85295  1   202 201 197    0.07420
 H       1.11679  1    110.57333  1    308.58725  1   202 201 197    0.08630
 C       1.51255  1    111.98526  1     63.59756  1   201 197 196   -0.21370
 H       1.11700  1    110.43868  1     48.45320  1   206 201 197    0.06720
 H       1.11727  1    109.78873  1    168.12198  1   206 201 197    0.07700
 H       1.11682  1    111.61492  1    287.52071  1   206 201 197    0.08140
 H       1.12918  1    105.77190  1    181.50718  1   201 197 196    0.10510
 H       1.14257  1    105.45892  1     38.97318  1   197 196 194    0.14080
 H       0.98859  1    122.47628  1      2.86162  1   196 194 193    0.24700
 C       1.54175  1    116.43691  1     34.19293  1   193 192   3   -0.19620
 C       1.52279  1    112.18621  1    274.62133  1   213 193 192   -0.10510
 C       1.51629  1    110.06023  1    167.08227  1   214 213 193   -0.22800
 H       1.11982  1    110.95865  1     66.60127  1   215 214 213    0.11010
 H       1.11769  1    110.07752  1    185.57905  1   215 214 213    0.08410
 H       1.11663  1    110.77527  1    305.08398  1   215 214 213    0.08480
 C       1.51553  1    111.91398  1    288.63964  1   214 213 193   -0.20570
 H       1.11591  1    111.56164  1     63.16357  1   219 214 213    0.04960
 H       1.11716  1    109.70693  1    183.20790  1   219 214 213    0.07800
 H       1.11725  1    110.38644  1    302.19888  1   219 214 213    0.09090
 H       1.12924  1    108.32538  1     48.74563  1   214 213 193    0.07890
 H       1.12300  1    109.87853  1     36.11592  1   213 193 192    0.09410
 H       1.12179  1    109.64418  1    153.91638  1   213 193 192    0.09600
 H       1.13993  1    105.31816  1    275.80436  1   193 192   3    0.12980
 H       1.00587  1     58.57627  1    171.30905  1   192   3   2    0.16270
 H       1.00484  1     94.70937  1     63.85001  1   192   3   2    0.14540
 N      11.18833  0    145.22708  0    179.37926  0     3   2   1   -0.32830
 C       1.47538  0     38.91567  0     92.42374  0   229   3   2   -0.11090
 C       1.53156  0    110.85889  0     76.62987  0   230 229   3    0.20290
 O       1.23608  0    120.93801  0    131.97322  0   231 230 229   -0.28530
 H       1.10948  1    116.62304  1    310.69933  1   231 230 229    0.09070
 C       1.54283  1    113.94625  1    314.33714  1   230 229   3   -0.14310
 C       1.48625  1    112.44024  1    213.28090  1   234 230 229   -0.09910
 C       1.39823  1    120.49637  1    250.31983  1   235 234 230   -0.11910
 C       1.39501  1    120.25041  1    181.41139  1   236 235 234   -0.12060
 C       1.39517  1    120.11341  1      0.27551  1   237 236 235   -0.14340
 C       1.39642  1    119.82223  1    359.60317  1   238 237 236   -0.13490
 C       1.39309  1    120.13719  1    359.62149  1   239 238 237   -0.13390
 H       1.09935  1    120.00249  1    179.93714  1   240 239 238    0.11410
 H       1.10026  1    119.91808  1    179.64964  1   239 238 237    0.13300
 H       1.10539  1    119.72144  1    179.01737  1   238 237 236    0.17210
 H       1.10697  1    119.88118  1    180.53622  1   237 236 235    0.17910
 H       1.10056  1    120.25867  1      1.14131  1   236 235 234    0.13660
 H       1.12478  1    109.55540  1    333.65988  1   234 230 229    0.08340
 H       1.12306  1    109.43147  1     90.40351  1   234 230 229    0.09050
 H       1.13084  1    106.78818  1    194.16292  1   230 229   3    0.14030
 H       1.00143  1    117.39503  1      6.12303  1   229   3   2    0.14550
 H       1.00167  1     71.24076  1    264.44974  1   229   3   2    0.13160
 N      10.63207  0    157.78032  0    247.22641  0     3   2   1   -0.32280
 C       1.45686  0     61.45363  0     72.53461  0   251   3   2   -0.11490
 C       1.53079  0    114.33401  0    108.37627  0   252 251   3    0.19240
 O       1.24202  0    122.12129  0    166.61502  0   253 252 251   -0.30010
 H       1.11134  1    116.73821  1    347.95172  1   253 252 251    0.08130
 C       1.53893  1    115.39035  1    337.64233  1   252 251   3   -0.10270
 C       1.46953  1    109.08889  1    291.10854  1   256 252 251   -0.17380
 C       1.39146  1    127.32273  1    104.21686  1   257 256 252   -0.07350
 N       1.40198  1    110.71032  1    185.03476  1   258 257 256   -0.20680
 C       1.40704  1    107.52906  1    356.04858  1   259 258 257   -0.02570
 C       1.44450  1    108.31040  1      3.65538  1   260 259 258   -0.07070
 C       1.39452  1    119.56714  1    177.55004  1   261 260 259   -0.09550
 C       1.38770  1    118.82995  1    359.62146  1   262 261 260   -0.14140
 C       1.40558  1    121.38432  1      0.05066  1   263 262 261   -0.10330
 C       1.38832  1    121.49489  1      0.40359  1   264 263 262   -0.15530
 H       1.09824  1    121.17708  1    179.19068  1   265 264 263    0.13270
 H       1.10428  1    118.60250  1    180.29034  1   264 263 262    0.16130
 H       1.10082  1    119.83951  1    179.46873  1   263 262 261    0.14270
 H       1.09979  1    120.12803  1    179.02720  1   262 261 260    0.13730
 H       0.98979  1    122.70833  1    204.12335  1   259 258 257    0.24050
 H       1.09437  1    129.10449  1      2.69931  1   258 257 256    0.16690
 H       1.12169  1    110.39845  1     52.29780  1   256 252 251    0.07940
 H       1.12391  1    108.73362  1    170.84545  1   256 252 251    0.11840
 H       1.14180  1    105.29660  1    221.54296  1   252 251   3    0.13380
 H       1.00481  1     90.07139  1    321.49683  1   251   3   2    0.16690
 H       1.00386  1     60.52589  1    211.42704  1   251   3   2    0.12970
 N       8.67740  0     38.22060  0    193.99078  0     3   2   1   -0.34250
 C       1.42114  0     58.23409  0     50.35430  0   277   3   2   -0.04290
 C       1.53309  0    116.04025  0    101.50935  0   278 277   3    0.33220
 O       1.21854  0    114.35152  0    130.77104  0   279 278 277   -0.41450
 N       1.34627  0    124.98155  0    307.65807  0   279 278 277   -0.30490
 C       1.44346  0    119.05048  0    178.55598  0   281 279 278   -0.04180
 C       1.53151  0    110.56490  0    303.77749  0   282 281 279    0.19660
 O       1.24540  0    121.78839  0    134.73572  0   283 282 281   -0.33350
 H       1.11063  1    117.01082  1    314.94785  1   283 282 281    0.08420
 C       1.54258  1    107.47786  1    182.72782  1   282 281 279   -0.15420
 C       1.52557  1    105.72354  1    350.78980  1   286 282 281   -0.16600
 C       1.53926  1    106.66148  1     11.17031  1   287 286 282   -0.04240
 H       1.12548  1    109.47716  1    109.50249  1   288 287 286    0.06430
 H       1.13317  1    111.08584  1    229.59597  1   288 287 286    0.18070
 H       1.11706  1    111.47448  1    131.84553  1   287 286 282    0.06770
 H       1.11995  1    110.56848  1    251.95868  1   287 286 282    0.12080
 H       1.11762  1    110.82334  1    111.23729  1   286 282 281    0.06220
 H       1.11779  1    109.54919  1    230.72035  1   286 282 281    0.11350
 H       1.13811  1    109.22698  1     63.40725  1   282 281 279    0.17140
 C       1.54528  1    115.18289  1    333.44177  1   278 277   3   -0.19230
 C       1.48922  1    111.14232  1    303.46025  1   296 278 277   -0.07020
 C       1.40072  1    120.73949  1    299.03678  1   297 296 278   -0.13610
 C       1.39369  1    120.41483  1    180.19604  1   298 297 296   -0.15600
 C       1.39448  1    120.04128  1      0.42555  1   299 298 297   -0.16190
 C       1.39449  1    119.78599  1      0.36507  1   300 299 298   -0.13920
 C       1.39484  1    120.47339  1    359.44599  1   301 300 299   -0.10050
 H       1.11391  1    120.21003  1    178.65661  1   302 301 300    0.21910
 H       1.09960  1    120.24195  1    178.68753  1   301 300 299    0.12670
 H       1.09831  1    120.01124  1    179.63245  1   300 299 298    0.10120
 H       1.09850  1    119.83215  1    179.74801  1   299 298 297    0.10480
 H       1.10049  1    119.67161  1    359.08986  1   298 297 296    0.13310
 H       1.12955  1    110.23892  1     65.42205  1   296 278 277    0.16210
 H       1.12143  1    108.36852  1    183.30213  1   296 278 277    0.12000
 H       1.14046  1    106.00245  1    215.89363  1   278 277   3    0.11390
 H       1.00463  1     97.03803  1    302.19039  1   277   3   2    0.14770
 H       1.00548  1     60.93255  1    195.79095  1   277   3   2    0.15320
 N      11.50103  0     41.84600  0    249.35006  0     3   2   1   -0.33480
 C       1.46571  0     95.67219  0    122.02735  0   313   3   2   -0.09350
 C       1.53380  0    108.58586  0    148.98325  0   314 313   3    0.20020
 O       1.23462  0    124.42499  0    138.84525  0   315 314 313   -0.32360
 H       1.11529  1    115.09663  1    316.96358  1   315 314 313    0.08240
 C       1.54411  1    117.70195  1     27.53836  1   314 313   3   -0.13590
 C       1.51557  1    109.95402  1    188.81460  1   318 314 313   -0.21140
 H       1.11729  1    110.31001  1     66.43485  1   319 318 314    0.06970
 H       1.11765  1    109.91249  1    185.78322  1   319 318 314    0.07970
 H       1.11667  1    111.08964  1    306.03180  1   319 318 314    0.07110
 C       1.51148  1    111.77873  1    310.78884  1   318 314 313   -0.22790
 H       1.11996  1    111.25286  1     69.63040  1   323 318 314    0.10100
 H       1.12023  1    110.34832  1    188.08498  1   323 318 314    0.11180
 H       1.11724  1    110.73869  1    308.16949  1   323 318 314    0.06980
 H       1.12805  1    108.17035  1     69.68958  1   318 314 313    0.09920
 H       1.12954  1    106.32476  1    266.52274  1   314 313   3    0.11860
 H       1.00341  1     20.15184  1    344.73431  1   313   3   2    0.17450
 H       1.00274  1    101.36038  1    233.91235  1   313   3   2    0.14270
 N      14.72332  0    119.88957  0    302.81367  0     3   2   1   -0.32510
 C       1.45021  0     37.30719  0    306.75107  0   331   3   2   -0.08190
 C       1.54346  0    110.63712  0    180.33963  0   332 331   3    0.14240
 O       1.24270  0    122.55259  0    311.49323  0   333 332 331   -0.33400
 H       1.11050  1    115.55042  1    133.10369  1   333 332 331    0.11780
 C       1.53117  1    109.36790  1     59.59678  1   332 331   3   -0.19840
 C       1.51131  1    115.15859  1    187.52375  1   336 332 331    0.30590
 O       1.26746  1    122.46302  1     17.38178  1   337 336 332   -0.58890
 O       1.27420  1    117.23016  1    196.08544  1   337 336 332   -0.59500
 H       1.12371  1    108.86338  1    306.69850  1   336 332 331    0.11490
 H       1.12144  1    109.79948  1     64.89791  1   336 332 331    0.08490
 H       1.12740  1    109.63201  1    300.16371  1   332 331   3    0.14580
 H       1.00302  1    121.02891  1     28.81582  1   331   3   2    0.13810
 H       1.00191  1    126.92187  1    233.39193  1   331   3   2    0.12220
 N      12.38036  0    104.96082  0    284.46983  0     3   2   1   -0.36650
 C       1.45859  0     70.22530  0    354.34928  0   345   3   2   -0.02680
 C       1.51962  0    111.83760  0    117.38431  0   346 345   3    0.27870
 O       1.23555  0    119.95914  0    119.13348  0   347 346 345   -0.41980
 N       1.36644  0    116.12883  0    297.27396  0   347 346 345   -0.36800
 C       1.45852  0    122.03281  0    181.45509  0   349 347 346   -0.04410
 C       1.52059  0    119.21913  0    241.02480  0   350 349 347    0.19630
 O       1.22034  0    112.83439  0    233.01771  0   351 350 349   -0.29750
 H       1.10282  1    120.67571  1     53.65931  1   351 350 349    0.11060
 C       1.54988  1    109.69051  1    114.26455  1   350 349 347   -0.15680
 C       1.52025  1    114.18763  1    300.42045  1   354 350 349   -0.11260
 C       1.51680  1    109.45353  1    168.69384  1   355 354 350   -0.20250
 H       1.11646  1    110.59244  1     57.04035  1   356 355 354    0.05910
 H       1.11802  1    110.45447  1    177.15728  1   356 355 354    0.06690
 H       1.11718  1    110.31861  1    296.96581  1   356 355 354    0.08080
 C       1.51385  1    111.51015  1    290.96015  1   355 354 350   -0.20860
 H       1.11800  1    110.25339  1     64.27579  1   360 355 354    0.08930
 H       1.11784  1    110.29178  1    183.61789  1   360 355 354    0.06800
 H       1.11648  1    110.73752  1    303.69866  1   360 355 354    0.05070
 H       1.12769  1    109.72716  1     50.63149  1   355 354 350    0.09780
 H       1.12375  1    107.99914  1     62.93593  1   354 350 349    0.12420
 H       1.12143  1    108.36623  1    179.32937  1   354 350 349    0.08070
 H       1.13943  1    106.52720  1    358.55266  1   350 349 347    0.10920
 H       1.00284  1    121.61833  1    359.93121  1   349 347 346    0.28390
 C       1.53933  1    113.48171  1    354.45613  1   346 345   3   -0.17630
 C       1.52195  1    113.94878  1    302.78373  1   369 346 345   -0.09710
 C       1.51822  1    112.89012  1     82.63927  1   370 369 346   -0.22060
 H       1.11944  1    111.58420  1     26.35792  1   371 370 369    0.10830
 H       1.11766  1    110.33213  1    146.78148  1   371 370 369    0.07160
 H       1.11677  1    110.62751  1    265.93525  1   371 370 369    0.08360
 C       1.51702  1    109.39393  1    205.12167  1   370 369 346   -0.21220
 H       1.11820  1    110.74392  1     49.90043  1   375 370 369    0.05610
 H       1.11852  1    110.46071  1    170.28514  1   375 370 369    0.07510
 H       1.11711  1    110.39718  1    289.88688  1   375 370 369    0.08840
 H       1.12343  1    108.16494  1    323.07900  1   370 369 346    0.07480
 H       1.12336  1    110.36496  1     64.82163  1   369 346 345    0.10210
 H       1.12363  1    107.08802  1    181.40542  1   369 346 345    0.08180
 H       1.13113  1    106.86587  1    234.41282  1   346 345   3    0.10920
 H       1.00568  1     43.86140  1    153.59928  1   345   3   2    0.20150
 H       1.00052  1    139.99598  1     93.79313  1   345   3   2    0.13820
 N      10.68735  0    128.65141  0    312.98371  0     3   2   1   -0.34800
 C       1.48631  0     40.52725  0     11.00505  0   385   3   2   -0.05800
 C       1.53547  0    112.47589  0     77.79441  0   386 385   3    0.27990
 O       1.24135  0    121.32684  0    140.32846  0   387 386 385   -0.37230
 N       1.30757  0    113.87122  0    319.51944  0   387 386 385   -0.35860
 C       1.46212  0    123.58756  0    180.87103  0   389 387 386   -0.04850
 C       1.53121  0    108.52389  0    269.83224  0   390 389 387    0.17980
 O       1.23565  0    121.25330  0    262.58399  0   391 390 389   -0.31180
 H       1.10938  1    115.93840  1     81.67818  1   391 390 389    0.10710
 C       1.53213  1    114.15440  1    145.62159  1   390 389 387   -0.12690
 C       1.48707  1    112.01824  1    307.55686  1   394 390 389   -0.09750
 C       1.40088  1    120.73313  1    297.37719  1   395 394 390   -0.13360
 C       1.39427  1    120.54021  1    178.42222  1   396 395 394   -0.10960
 C       1.39628  1    119.74283  1      0.98220  1   397 396 395   -0.11300
 C       1.39398  1    120.00899  1      0.04918  1   398 397 396   -0.14610
 C       1.39410  1    120.24306  1    359.25345  1   399 398 397   -0.14980
 H       1.09973  1    119.87465  1    181.41328  1   400 399 398    0.12070
 H       1.10004  1    120.01123  1    180.88189  1   399 398 397    0.12380
 H       1.10199  1    119.67462  1    181.86781  1   398 397 396    0.14830
 H       1.11015  1    120.57553  1    182.66349  1   397 396 395    0.19490
 H       1.10034  1    119.80793  1      0.23254  1   396 395 394    0.13280
 H       1.12321  1    109.30419  1     70.50570  1   394 390 389    0.10030
 H       1.12258  1    107.42119  1    186.86037  1   394 390 389    0.09340
 H       1.13540  1    107.42002  1     25.49016  1   390 389 387    0.13420
 H       0.99718  1    121.59097  1    345.95796  1   389 387 386    0.23690
 C       1.53747  1    109.97336  1    313.14045  1   386 385   3   -0.08430
 C       1.47086  1    112.16187  1    187.40022  1   410 386 385   -0.12220
 N       1.39573  1    124.26747  1     83.06959  1   411 410 386   -0.15260
 C       1.38905  1    106.79213  1    180.04055  1   412 411 410   -0.10800
 N       1.35704  1    111.48309  1    359.02262  1   413 412 411   -0.20090
 C       1.38646  1    105.88569  1      0.37406  1   414 413 412   -0.19200
 H       1.09050  1    121.93807  1    181.24052  1   415 414 413    0.17010
 H       1.09433  1    123.25698  1    179.88103  1   413 412 411    0.19090
 H       1.00283  1    125.29137  1    355.68499  1   412 411 410    0.31320
 H       1.13103  1    107.72009  1    307.74167  1   410 386 385    0.15030
 H       1.12204  1    110.28147  1     65.94282  1   410 386 385    0.08240
 H       1.13309  1    106.89311  1    195.65376  1   386 385   3    0.16710
 H       0.99879  1     71.08083  1    195.68674  1   385   3   2    0.14280
 H       0.99758  1    124.00741  1     93.47590  1   385   3   2    0.14020
 O       3.37296  0    100.11538  0    322.17998  0     3   2   1   -0.41710
 H       0.96409  1     66.13269  1    289.37275  1   424   3   2    0.21670
 H       0.95961  1    169.03710  1    272.63694  1   424   3   2    0.19550

