
 -991.989740 

 N       0.00000  0      0.00000  0      0.00000  0     0   0   0   -0.34610
 C       1.43541  0      0.00000  0      0.00000  0     1   0   0   -0.08960
 C       1.51361  0    105.85431  0      0.00000  0     2   1   0    0.17490
 O       1.21823  0    118.28448  0    316.65614  0     3   2   1   -0.28730
 H       1.10950  1    117.83996  1    136.48613  1     3   2   1    0.08210
 C       1.53893  1    108.80912  1     83.04972  1     2   3   4   -0.16230
 C       1.51169  1    112.82848  1     58.64511  1     6   2   3   -0.22130
 C       1.52839  1    113.65023  1     76.78817  1     7   6   2    0.32820
 O       1.26402  1    120.30954  1    297.39991  1     8   7   6   -0.56950
 O       1.27452  1    118.23118  1    118.23322  1     8   7   6   -0.63260
 H       1.12289  1    109.03866  1    197.61570  1     7   6   2    0.05800
 H       1.12088  1    110.37902  1    315.17232  1     7   6   2    0.06460
 H       1.12203  1    108.54750  1    180.09629  1     6   2   3    0.08260
 H       1.12434  1    108.93716  1    296.44794  1     6   2   3    0.07910
 H       1.13399  1    109.68080  1    199.52885  1     2   3   4    0.13890
 H       1.00443  1    109.67342  1    164.60085  1     1   2   3    0.13880
 H       1.01143  1    111.35346  1     46.88911  1     1   2   3    0.18510
 N       7.96014  0     75.09678  0    335.36568  0     3   2   1   -0.34620
 C       1.43306  0     42.93610  0    322.43062  0    18   3   2   -0.05230
 C       1.48866  0    114.42599  0    125.51033  0    19  18   3    0.33040
 O       1.22130  0    115.93694  0     35.03719  0    20  19  18   -0.44720
 N       1.33108  0    117.44794  0    215.43053  0    20  19  18   -0.36570
 C       1.45235  0    123.47707  0    179.52223  0    22  20  19   -0.02060
 C       1.53754  0    111.92080  0    301.14966  0    23  22  20    0.18290
 O       1.25976  0    125.74037  0    157.66496  0    24  23  22   -0.35410
 H       1.11399  1    115.30035  1    338.25390  1    24  23  22    0.09900
 C       1.54156  1    113.79098  1    178.18079  1    23  22  20   -0.07450
 C       1.46582  1    110.65536  1    268.10442  1    27  23  22   -0.20250
 C       1.39985  1    126.09879  1     82.76606  1    28  27  23   -0.01360
 N       1.39194  1    109.94227  1    180.99900  1    29  28  27   -0.20410
 C       1.39819  1    108.56664  1    358.45021  1    30  29  28   -0.01920
 C       1.45012  1    108.02459  1      1.69986  1    31  30  29   -0.06930
 C       1.39571  1    119.27849  1    179.16814  1    32  31  30   -0.10110
 C       1.38712  1    119.08947  1      0.20206  1    33  32  31   -0.17060
 C       1.40638  1    121.25015  1      0.55500  1    34  33  32   -0.14180
 C       1.38624  1    121.62766  1    359.55425  1    35  34  33   -0.12830
 H       1.10043  1    121.59722  1    177.79102  1    36  35  34    0.15260
 H       1.09938  1    119.12510  1    179.32349  1    35  34  33    0.11240
 H       1.09877  1    119.75541  1    180.37897  1    34  33  32    0.10400
 H       1.09918  1    119.86008  1    180.32566  1    33  32  31    0.12660
 H       0.98931  1    125.88654  1    185.56436  1    30  29  28    0.26310
 H       1.10421  1    128.14825  1    359.48797  1    29  28  27    0.22880
 H       1.12457  1    110.75685  1     30.41297  1    27  23  22    0.11500
 H       1.12397  1    108.22458  1    148.40591  1    27  23  22    0.08780
 H       1.13516  1    108.10299  1     57.51865  1    23  22  20    0.11710
 H       1.00781  1    122.31402  1    357.23180  1    22  20  19    0.29950
 C       1.53900  1    113.43665  1    349.61961  1    19  18   3   -0.21070
 C       1.53527  1    110.42607  1    207.04019  1    47  19  18    0.31040
 O       1.28221  1    119.39778  1    259.22645  1    48  47  19   -0.64590
 O       1.26136  1    120.95404  1     82.93044  1    48  47  19   -0.54020
 C       2.81584  0    106.96852  1    189.81135  1    50  48  47   -0.07610
 H       1.12314  1     59.22429  1    344.78282  1    51  50  48    0.17770
 H       1.11525  1     76.33819  1    221.47089  1    51  50  48    0.12260
Cl       1.80001  1    163.11291  1    320.48787  1    51  50  48   -0.26530
 C       1.50301  1     81.84687  1    106.25048  1    51  50  48   -0.18060
 H       1.13043  1    105.28254  1    356.52232  1    55  51  50    0.15730
 H       1.12162  1    110.84694  1    240.18219  1    55  51  50    0.07100
 C       1.51402  1    113.08073  1    116.44617  1    55  51  50   -0.16500
 H       1.12342  1    109.67425  1    328.93933  1    58  55  51    0.09000
 C       1.50662  1    111.50070  1    207.55830  1    58  55  51   -0.21560
 H       1.11735  1    110.78570  1    306.17328  1    60  58  55    0.06260
 H       1.11816  1    110.52591  1    186.03135  1    60  58  55    0.05890
 H       1.11875  1    110.69250  1     65.99286  1    60  58  55    0.09350
 H       1.12357  1    109.72546  1     85.96900  1    58  55  51    0.05990
 H       1.12017  1    109.61771  1    325.67704  1    47  19  18    0.12610
 H       1.11756  1    111.79514  1     84.47559  1    47  19  18    0.08510
 H       1.15766  1    108.14823  1    237.08423  1    19  18   3    0.07900
 H       1.00175  1    152.81142  1    331.05803  1    18   3   2    0.14760
 H       1.00242  1     87.37692  1    200.05967  1    18   3   2    0.16510
 N      11.18390  0     45.95169  0    335.35266  0     3   2   1   -0.33180
 C       1.48474  0    109.83433  0    318.64400  0    70   3   2   -0.09990
 C       1.54617  0    110.48582  0    112.74304  0    71  70   3    0.20270
 O       1.23698  0    121.33134  0    141.68350  0    72  71  70   -0.33150
 H       1.11011  1    116.35858  1    320.43101  1    72  71  70    0.10560
 C       1.52846  1    116.88298  1    349.42410  1    71  70   3   -0.15050
 C       1.48889  1    115.25934  1    285.44789  1    75  71  70   -0.06740
 C       1.39725  1    123.75911  1    351.26462  1    76  75  71   -0.12800
 C       1.39589  1    120.43795  1    181.80747  1    77  76  75   -0.13470
 C       1.39202  1    120.39387  1      0.04695  1    78  77  76   -0.13290
 C       1.39634  1    119.60674  1    359.43937  1    79  78  77   -0.12780
 C       1.39160  1    120.08344  1      0.32566  1    80  79  78   -0.12310
 H       1.10432  1    119.80085  1    181.22643  1    81  80  79    0.14590
 H       1.10182  1    119.98360  1    181.52541  1    80  79  78    0.13670
 H       1.10028  1    120.10707  1    180.47481  1    79  78  77    0.13230
 H       1.09965  1    119.71680  1    181.11805  1    78  77  76    0.12430
 H       1.09950  1    121.13798  1      2.82737  1    77  76  75    0.12900
 H       1.12568  1    109.34414  1     48.99394  1    75  71  70    0.11180
 H       1.12619  1    108.08205  1    165.06711  1    75  71  70    0.09450
 H       1.13014  1    106.44037  1    227.68258  1    71  70   3    0.11150
 H       1.00510  1     66.07981  1    216.15930  1    70   3   2    0.17640
 H       1.00421  1     43.87428  1     56.51273  1    70   3   2    0.15320
 N      16.98887  0     78.77108  0    276.65240  0     3   2   1   -0.33370
 C       1.47352  0     50.04108  0    198.47436  0    92   3   2   -0.08920
 C       1.54084  0    112.94709  0     70.56927  0    93  92   3    0.18100
 O       1.24033  0    121.30901  0    176.74567  0    94  93  92   -0.29750
 H       1.11127  1    117.40298  1    356.68982  1    94  93  92    0.09030
 C       1.54431  1    112.96765  1    308.55075  1    93  92   3   -0.14750
 C       1.49019  1    111.07377  1     54.50007  1    97  93  92   -0.06620
 C       1.40088  1    120.33627  1     84.38905  1    98  97  93   -0.13130
 C       1.39304  1    120.44526  1    180.47280  1    99  98  97   -0.12190
 C       1.39554  1    120.07055  1    359.82788  1   100  99  98   -0.13680
 C       1.39413  1    119.81450  1    359.71496  1   101 100  99   -0.12620
 C       1.39442  1    120.17740  1      0.27206  1   102 101 100   -0.14020
 H       1.09998  1    119.82788  1    182.05001  1   103 102 101    0.12210
 H       1.09928  1    119.92252  1    181.29579  1   102 101 100    0.12220
 H       1.09986  1    119.92928  1    180.81860  1   101 100  99    0.13240
 H       1.10173  1    119.97707  1    180.69362  1   100  99  98    0.14310
 H       1.10261  1    119.44358  1      1.36872  1    99  98  97    0.14160
 H       1.12415  1    109.31506  1    176.22177  1    97  93  92    0.13920
 H       1.12189  1    109.60397  1    292.80749  1    97  93  92    0.11040
 H       1.12750  1    106.93943  1    189.30820  1    93  92   3    0.13120
 H       1.00299  1     84.99546  1     77.48420  1    92   3   2    0.14790
 H       1.00232  1     77.94612  1    328.22243  1    92   3   2    0.13050
 N      17.89408  0     97.90475  0    267.28960  0     3   2   1   -0.29330
 C       1.43736  0    110.29372  0    222.59590  0   114   3   2   -0.11240
 C       1.49667  0    113.30282  0     44.24659  0   115 114   3    0.18320
 O       1.21152  0    117.76296  0    341.83825  0   116 115 114   -0.30600
 H       1.11002  1    117.52184  1    162.02469  1   116 115 114    0.11110
 C       1.55117  1    109.94356  1    279.57509  1   115 114   3   -0.17400
 C       1.52188  1    105.43457  1    359.64935  1   119 115 114   -0.17400
 C       1.53704  1    105.90937  1    355.82567  1   120 119 115   -0.08820
 H       1.12265  1    110.79714  1    130.77338  1   121 120 119    0.08490
 H       1.12428  1    110.17863  1    249.80663  1   121 120 119    0.07010
 H       1.11803  1    110.75443  1    115.90462  1   120 119 115    0.11000
 H       1.11640  1    111.26463  1    235.61477  1   120 119 115    0.07730
 H       1.12271  1    112.41174  1    121.11907  1   119 115 114    0.16080
 H       1.11679  1    109.67258  1    239.93209  1   119 115 114    0.08810
 H       1.13349  1    106.64216  1    162.31562  1   115 114   3    0.09280
 H       1.00609  1     33.79263  1    321.92443  1   114   3   2    0.16820
 N      17.12834  0    109.64320  0    254.84939  0     3   2   1   -0.35190
 C       1.45843  0     53.82819  0    185.26230  0   130   3   2   -0.06910
 C       1.54573  0    115.39702  0    325.30114  0   131 130   3    0.18020
 O       1.21650  0    121.78862  0    193.10814  0   132 131 130   -0.30830
 H       1.11456  1    116.16692  1     14.15342  1   132 131 130    0.07760
 C       1.53325  1    113.35633  1    196.37486  1   131 130   3   -0.22420
 C       1.53523  1    116.78565  1     35.11948  1   135 131 130    0.33310
 O       1.26972  1    120.14796  1     27.30376  1   136 135 131   -0.60970
 O       1.26461  1    117.16775  1    207.21366  1   136 135 131   -0.57950
 H       1.12034  1    108.89210  1    156.89037  1   135 131 130    0.10080
 H       1.12022  1    108.25034  1    273.91013  1   135 131 130    0.07240
 H       1.13625  1    105.55388  1     78.70473  1   131 130   3    0.07870
 H       1.00633  1    135.06309  1    101.99411  1   130   3   2    0.18250
 H       1.00383  1     56.52980  1     19.11724  1   130   3   2    0.11990
 N      12.50007  0     97.91996  0    261.63373  0     3   2   1   -0.33810
 C       1.44534  0     57.31406  0    322.50817  0   144   3   2   -0.08330
 C       1.53835  0    116.53274  0    230.26398  0   145 144   3    0.19500
 O       1.24316  0    120.46732  0    146.99107  0   146 145 144   -0.31190
 H       1.10876  1    117.20639  1    325.66398  1   146 145 144    0.10160
 C       1.55251  1    113.30868  1    106.12071  1   145 144   3   -0.16740
 C       1.48639  1    113.85553  1    182.84454  1   149 145 144   -0.06950
 C       1.40084  1    120.55355  1     69.91451  1   150 149 145   -0.12150
 C       1.39393  1    120.38360  1    179.17513  1   151 150 149   -0.12120
 C       1.39471  1    120.17574  1      0.10389  1   152 151 150   -0.14770
 C       1.39446  1    119.73615  1    359.20492  1   153 152 151   -0.13460
 C       1.39356  1    120.19830  1      0.59976  1   154 153 152   -0.13300
 H       1.09980  1    119.86472  1    180.14665  1   155 154 153    0.12250
 H       1.09910  1    119.91601  1    180.58808  1   154 153 152    0.11750
 H       1.10192  1    119.91778  1    179.58096  1   153 152 151    0.13800
 H       1.10228  1    119.62007  1    180.79598  1   152 151 150    0.14290
 H       1.10298  1    119.91732  1    358.98168  1   151 150 149    0.15170
 H       1.12570  1    107.87922  1    303.31269  1   149 145 144    0.10380
 H       1.12405  1    109.08942  1     59.22009  1   149 145 144    0.10290
 H       1.13609  1    106.15626  1    349.23275  1   145 144   3    0.12360
 H       1.00037  1     76.64968  1     87.72516  1   144   3   2    0.17580
 H       1.00140  1    168.67907  1    323.14426  1   144   3   2    0.15140
 N      10.94337  0    106.51163  0    240.89105  0     3   2   1   -0.33830
 C       1.46213  0     14.86456  0    265.09140  0   166   3   2   -0.08750
 C       1.54890  0    109.51012  0    131.27165  0   167 166   3    0.21230
 O       1.23101  0    125.00583  0    126.76891  0   168 167 166   -0.33220
 H       1.11465  1    113.74644  1    305.05619  1   168 167 166    0.09600
 C       1.54408  1    111.53179  1     11.22607  1   167 166   3   -0.12760
 C       1.46424  1    118.02738  1    174.03677  1   171 167 166   -0.18040
 C       1.39791  1    127.35545  1    284.96980  1   172 171 167   -0.08690
 N       1.39437  1    110.49578  1    188.95708  1   173 172 171   -0.20130
 C       1.40041  1    108.01720  1      3.02777  1   174 173 172   -0.01100
 C       1.44414  1    108.27892  1    356.57645  1   175 174 173   -0.08320
 C       1.39686  1    119.30627  1    180.35888  1   176 175 174   -0.10910
 C       1.38630  1    118.88666  1    359.09405  1   177 176 175   -0.13560
 C       1.40762  1    121.40869  1      0.26918  1   178 177 176   -0.10610
 C       1.38514  1    121.52974  1      0.50005  1   179 178 177   -0.14430
 H       1.10198  1    120.67374  1    181.08346  1   180 179 178    0.16020
 H       1.10588  1    119.99090  1    182.26711  1   179 178 177    0.15840
 H       1.10051  1    119.69363  1    181.75588  1   178 177 176    0.13480
 H       1.10000  1    120.29696  1    179.95128  1   177 176 175    0.13850
 H       0.99030  1    125.17364  1    165.21852  1   174 173 172    0.26350
 H       1.09175  1    129.03731  1      9.99598  1   173 172 171    0.14980
 H       1.12737  1    107.41548  1    296.50037  1   171 167 166    0.11010
 H       1.12968  1    108.01257  1     51.50972  1   171 167 166    0.09080
 H       1.12591  1    108.42555  1    250.32418  1   167 166   3    0.11490
 H       1.00288  1     99.53701  1    133.76139  1   166   3   2    0.16030
 H       1.00428  1    103.76449  1     21.61422  1   166   3   2    0.14810
 N      10.01719  0    101.54687  0    205.40459  0     3   2   1   -0.32960
 C       1.44716  0     60.44593  0    312.77637  0   192   3   2   -0.06290
 C       1.51484  0    114.54894  0    162.40538  0   193 192   3    0.31990
 O       1.23614  0    116.70478  0    115.46584  0   194 193 192   -0.38840
 N       1.35879  0    120.55811  0    294.85307  0   194 193 192   -0.37110
 C       1.46169  0    117.94215  0    183.10701  0   196 194 193   -0.04520
 C       1.50738  0    120.92050  0    281.62350  0   197 196 194    0.19710
 O       1.23358  0    117.93172  0    174.66855  0   198 197 196   -0.31670
 H       1.10885  1    119.02722  1    356.35701  1   198 197 196    0.10470
 C       1.55384  1    111.16829  1    154.34297  1   197 196 194   -0.11230
 C       1.51215  1    111.45107  1    299.90014  1   201 197 196   -0.21010
 H       1.11725  1    111.53990  1     69.73386  1   202 201 197    0.08130
 H       1.11727  1    109.76534  1    189.40377  1   202 201 197    0.07480
 H       1.11685  1    110.57652  1    309.16678  1   202 201 197    0.08700
 C       1.51240  1    111.97119  1     64.81313  1   201 197 196   -0.21210
 H       1.11712  1    110.39158  1     50.32589  1   206 201 197    0.06900
 H       1.11729  1    109.79714  1    169.97800  1   206 201 197    0.07730
 H       1.11666  1    111.65040  1    289.43545  1   206 201 197    0.07810
 H       1.12934  1    105.72052  1    182.70073  1   201 197 196    0.10870
 H       1.14253  1    105.40432  1     39.02273  1   197 196 194    0.14170
 H       0.98830  1    122.48586  1      4.00795  1   196 194 193    0.24420
 C       1.54166  1    116.64844  1     34.32061  1   193 192   3   -0.19930
 C       1.52291  1    112.37764  1    268.54638  1   213 193 192   -0.10150
 C       1.51613  1    109.77989  1    169.23855  1   214 213 193   -0.23170
 H       1.12144  1    111.43167  1     73.59374  1   215 214 213    0.12260
 H       1.11738  1    110.15020  1    192.88183  1   215 214 213    0.08560
 H       1.11637  1    110.07763  1    312.10326  1   215 214 213    0.06660
 C       1.51495  1    112.24940  1    290.85358  1   214 213 193   -0.21210
 H       1.11579  1    111.62765  1     64.46585  1   219 214 213    0.05500
 H       1.11737  1    109.62146  1    184.58659  1   219 214 213    0.08500
 H       1.11718  1    110.42782  1    303.48950  1   219 214 213    0.08990
 H       1.12916  1    108.11745  1     51.06535  1   214 213 193    0.07950
 H       1.12334  1    109.73615  1     30.09464  1   213 193 192    0.09130
 H       1.12192  1    109.92985  1    147.86820  1   213 193 192    0.09430
 H       1.13989  1    105.10830  1    275.73009  1   193 192   3    0.13120
 H       1.00470  1     57.87511  1    170.16152  1   192   3   2    0.15980
 H       1.00481  1     95.93843  1     63.31620  1   192   3   2    0.14570
 N      11.18833  0    145.22708  0    179.37926  0     3   2   1   -0.32900
 C       1.47538  0     38.91567  0     92.42374  0   229   3   2   -0.10980
 C       1.53156  0    110.85889  0     76.62987  0   230 229   3    0.20670
 O       1.23608  0    120.93801  0    131.97322  0   231 230 229   -0.28300
 H       1.10912  1    116.53304  1    310.92626  1   231 230 229    0.09050
 C       1.54246  1    112.03051  1    315.12103  1   230 229   3   -0.13980
 C       1.48517  1    115.20944  1    186.58445  1   234 230 229   -0.10800
 C       1.39920  1    120.41021  1    259.00554  1   235 234 230   -0.11580
 C       1.39375  1    120.40218  1    185.13331  1   236 235 234   -0.12100
 C       1.39593  1    120.08654  1    359.85567  1   237 236 235   -0.10740
 C       1.39586  1    119.78435  1    359.39275  1   238 237 236   -0.14870
 C       1.39369  1    120.19295  1      0.60791  1   239 238 237   -0.12240
 H       1.09968  1    119.92693  1    179.53077  1   240 239 238    0.12140
 H       1.10154  1    119.59171  1    179.86576  1   239 238 237    0.14020
 H       1.10362  1    119.88931  1    179.20694  1   238 237 236    0.17060
 H       1.10173  1    120.19454  1    179.56557  1   237 236 235    0.15810
 H       1.10011  1    120.03978  1      4.20508  1   236 235 234    0.12310
 H       1.12542  1    107.99125  1    307.07485  1   234 230 229    0.08360
 H       1.12469  1    108.60880  1     63.42970  1   234 230 229    0.08250
 H       1.12951  1    107.65279  1    194.63942  1   230 229   3    0.13720
 H       1.00107  1    118.96488  1      7.93686  1   229   3   2    0.14390
 H       1.00152  1     71.08733  1    266.70026  1   229   3   2    0.13260
 N      10.63207  0    157.78032  0    247.22641  0     3   2   1   -0.32160
 C       1.45686  0     61.45363  0     72.53461  0   251   3   2   -0.11480
 C       1.53079  0    114.33401  0    108.37627  0   252 251   3    0.19430
 O       1.24202  0    122.12129  0    166.61502  0   253 252 251   -0.29850
 H       1.11128  1    116.74962  1    347.74339  1   253 252 251    0.07920
 C       1.53889  1    116.02557  1    338.59227  1   252 251   3   -0.10260
 C       1.46877  1    109.50405  1    290.37996  1   256 252 251   -0.17100
 C       1.39056  1    127.18042  1    110.48724  1   257 256 252   -0.06580
 N       1.40302  1    110.63299  1    184.32384  1   258 257 256   -0.20620
 C       1.40601  1    107.59651  1    355.78238  1   259 258 257   -0.02320
 C       1.44517  1    108.28232  1      3.83325  1   260 259 258   -0.07380
 C       1.39375  1    119.36480  1    178.11566  1   261 260 259   -0.09380
 C       1.38777  1    119.06060  1    359.40509  1   262 261 260   -0.14710
 C       1.40587  1    121.33012  1    359.90712  1   263 262 261   -0.10100
 C       1.38852  1    121.38479  1      0.41618  1   264 263 262   -0.16350
 H       1.09810  1    121.16145  1    179.60855  1   265 264 263    0.12990
 H       1.10407  1    118.59696  1    180.15264  1   264 263 262    0.16050
 H       1.10087  1    119.89452  1    179.30011  1   263 262 261    0.14470
 H       1.10024  1    120.10489  1    178.65736  1   262 261 260    0.13830
 H       0.98924  1    122.47097  1    204.33759  1   259 258 257    0.23620
 H       1.09453  1    129.19949  1      2.22861  1   258 257 256    0.16780
 H       1.12159  1    110.45840  1     52.49189  1   256 252 251    0.08230
 H       1.12466  1    108.54722  1    170.65071  1   256 252 251    0.11710
 H       1.14116  1    105.22967  1    221.95713  1   252 251   3    0.13310
 H       1.00462  1     89.15498  1    320.84843  1   251   3   2    0.16640
 H       1.00376  1     61.23784  1    210.30062  1   251   3   2    0.12890
 N       8.67740  0     38.22060  0    193.99078  0     3   2   1   -0.34480
 C       1.42114  0     58.23409  0     50.35430  0   277   3   2   -0.04560
 C       1.53309  0    116.04025  0    101.50935  0   278 277   3    0.33030
 O       1.21854  0    114.35152  0    130.77104  0   279 278 277   -0.41870
 N       1.34627  0    124.98155  0    307.65807  0   279 278 277   -0.30950
 C       1.44346  0    119.05048  0    178.55598  0   281 279 278   -0.03090
 C       1.53151  0    110.56490  0    303.77749  0   282 281 279    0.19300
 O       1.24540  0    121.78839  0    134.73572  0   283 282 281   -0.32610
 H       1.11014  1    116.77912  1    314.74709  1   283 282 281    0.09550
 C       1.54597  1    107.19418  1    183.65754  1   282 281 279   -0.15830
 C       1.52540  1    105.64324  1    350.21931  1   286 282 281   -0.16600
 C       1.53887  1    106.33050  1     14.05502  1   287 286 282   -0.05040
 H       1.12531  1    109.91179  1    105.03599  1   288 287 286    0.07050
 H       1.13261  1    111.03801  1    225.72507  1   288 287 286    0.19150
 H       1.11683  1    111.62036  1    134.94245  1   287 286 282    0.07800
 H       1.11971  1    110.66359  1    255.11545  1   287 286 282    0.11290
 H       1.11777  1    110.62790  1    110.29906  1   286 282 281    0.07200
 H       1.11722  1    109.88151  1    229.68251  1   286 282 281    0.10490
 H       1.13141  1    109.88662  1     63.38711  1   282 281 279    0.13280
 C       1.54575  1    115.11010  1    333.26030  1   278 277   3   -0.18670
 C       1.48938  1    110.91451  1    305.61636  1   296 278 277   -0.07720
 C       1.40095  1    120.63610  1    299.50933  1   297 296 278   -0.13870
 C       1.39339  1    120.31733  1    179.98586  1   298 297 296   -0.15180
 C       1.39405  1    120.11414  1      0.45197  1   299 298 297   -0.15990
 C       1.39417  1    119.81114  1      0.53912  1   300 299 298   -0.13090
 C       1.39524  1    120.37857  1    359.27574  1   301 300 299   -0.10130
 H       1.11400  1    120.08116  1    178.62271  1   302 301 300    0.21920
 H       1.09964  1    120.33823  1    178.43601  1   301 300 299    0.12920
 H       1.09849  1    119.97258  1    179.63543  1   300 299 298    0.10400
 H       1.09869  1    119.74988  1    179.69241  1   299 298 297    0.10770
 H       1.10032  1    119.78288  1    358.76199  1   298 297 296    0.13200
 H       1.12991  1    110.17843  1     67.25121  1   296 278 277    0.15930
 H       1.12154  1    108.48329  1    185.31725  1   296 278 277    0.11380
 H       1.14117  1    106.26670  1    215.68516  1   278 277   3    0.11790
 H       1.00419  1    103.78311  1    306.09910  1   277   3   2    0.15300
 H       1.00603  1     57.60084  1    202.87068  1   277   3   2    0.15790
 N      11.50103  0     41.84600  0    249.35006  0     3   2   1   -0.34050
 C       1.46571  0     95.67219  0    122.02735  0   313   3   2   -0.09490
 C       1.53380  0    108.58586  0    148.98325  0   314 313   3    0.20190
 O       1.23462  0    124.42499  0    138.84525  0   315 314 313   -0.31510
 H       1.11511  1    115.03325  1    317.56699  1   315 314 313    0.08340
 C       1.54277  1    116.54114  1     25.71759  1   314 313   3   -0.13320
 C       1.51439  1    110.13984  1    189.72451  1   318 314 313   -0.21360
 H       1.11751  1    110.37498  1     68.00419  1   319 318 314    0.07480
 H       1.11767  1    109.95011  1    187.45678  1   319 318 314    0.08360
 H       1.11687  1    110.81829  1    307.76941  1   319 318 314    0.07600
 C       1.51532  1    111.10439  1    311.57006  1   318 314 313   -0.22650
 H       1.11970  1    111.07404  1     71.71179  1   323 318 314    0.08550
 H       1.11955  1    110.05802  1    190.88899  1   323 318 314    0.09710
 H       1.11740  1    110.81188  1    310.72987  1   323 318 314    0.07890
 H       1.12799  1    108.35178  1     70.32692  1   318 314 313    0.09930
 H       1.13082  1    106.26235  1    265.81267  1   314 313   3    0.12100
 H       1.00407  1     21.59195  1    348.26453  1   313   3   2    0.17280
 H       1.00181  1    100.26697  1    234.00150  1   313   3   2    0.14510
 N      14.72332  0    119.88957  0    302.81367  0     3   2   1   -0.33700
 C       1.45021  0     37.30719  0    306.75107  0   331   3   2   -0.08020
 C       1.54346  0    110.63712  0    180.33963  0   332 331   3    0.16060
 O       1.24270  0    122.55259  0    311.49323  0   333 332 331   -0.33860
 H       1.10989  1    115.26886  1    133.20628  1   333 332 331    0.12120
 C       1.52860  1    111.00176  1     57.56872  1   332 331   3   -0.21500
 C       1.51337  1    116.07893  1    186.17516  1   336 332 331    0.31190
 O       1.26662  1    122.59743  1     19.90800  1   337 336 332   -0.58980
 O       1.27255  1    116.55755  1    198.61805  1   337 336 332   -0.58870
 H       1.12442  1    108.68705  1    305.28925  1   336 332 331    0.11070
 H       1.12188  1    109.72319  1     63.37747  1   336 332 331    0.08380
 H       1.12970  1    108.20891  1    298.30272  1   332 331   3    0.14320
 H       1.00266  1     97.51855  1     61.58943  1   331   3   2    0.13440
 H       1.00274  1    146.24577  1    283.24453  1   331   3   2    0.12870
 N      12.38036  0    104.96082  0    284.46983  0     3   2   1   -0.36450
 C       1.45859  0     70.22530  0    354.34928  0   345   3   2   -0.02670
 C       1.51962  0    111.83760  0    117.38431  0   346 345   3    0.28140
 O       1.23555  0    119.95914  0    119.13348  0   347 346 345   -0.42310
 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   -0.04200
 C       1.52059  0    119.21913  0    241.02480  0   350 349 347    0.19580
 O       1.22034  0    112.83439  0    233.01771  0   351 350 349   -0.29760
 H       1.10279  1    120.66907  1     53.67948  1   351 350 349    0.10910
 C       1.54856  1    109.89970  1    113.44183  1   350 349 347   -0.15710
 C       1.52023  1    113.66624  1    296.47922  1   354 350 349   -0.10830
 C       1.51654  1    109.55362  1    170.42162  1   355 354 350   -0.20810
 H       1.11619  1    110.67234  1     62.97895  1   356 355 354    0.05980
 H       1.11810  1    110.23285  1    183.11342  1   356 355 354    0.06890
 H       1.11733  1    110.40095  1    302.74940  1   356 355 354    0.08760
 C       1.51430  1    111.51969  1    292.64738  1   355 354 350   -0.21190
 H       1.11820  1    110.40830  1     66.86512  1   360 355 354    0.08680
 H       1.11835  1    110.42147  1    186.06933  1   360 355 354    0.06690
 H       1.11652  1    110.71898  1    306.17363  1   360 355 354    0.05000
 H       1.12793  1    109.52353  1     52.40885  1   355 354 350    0.09670
 H       1.12337  1    108.37658  1     59.19445  1   354 350 349    0.12580
 H       1.12153  1    108.66632  1    175.78662  1   354 350 349    0.08250
 H       1.14019  1    106.42592  1    357.80399  1   350 349 347    0.10610
 H       1.00325  1    121.45626  1    358.82482  1   349 347 346    0.28640
 C       1.53914  1    113.65297  1    355.06713  1   346 345   3   -0.18180
 C       1.52126  1    113.75853  1    299.32767  1   369 346 345   -0.09690
 C       1.51774  1    112.50061  1     83.85832  1   370 369 346   -0.21880
 H       1.11982  1    111.29269  1     28.65638  1   371 370 369    0.11100
 H       1.11841  1    110.35491  1    149.21506  1   371 370 369    0.06630
 H       1.11672  1    110.62880  1    268.42855  1   371 370 369    0.08430
 C       1.51568  1    109.39796  1    206.87070  1   370 369 346   -0.21020
 H       1.11824  1    110.12816  1     56.70601  1   375 370 369    0.05010
 H       1.11830  1    110.55729  1    176.56710  1   375 370 369    0.06830
 H       1.11727  1    110.47055  1    296.61136  1   375 370 369    0.09670
 H       1.12336  1    108.27409  1    324.31458  1   370 369 346    0.07000
 H       1.12408  1    110.21758  1     60.79237  1   369 346 345    0.10960
 H       1.12346  1    107.33297  1    177.55992  1   369 346 345    0.08410
 H       1.13055  1    106.94209  1    234.68273  1   346 345   3    0.10620
 H       1.00605  1     42.25043  1    160.18252  1   345   3   2    0.20030
 H       1.00072  1    134.79435  1     94.94929  1   345   3   2    0.13810
 N      10.68735  0    128.65141  0    312.98371  0     3   2   1   -0.34770
 C       1.48631  0     40.52725  0     11.00505  0   385   3   2   -0.06190
 C       1.53547  0    112.47589  0     77.79441  0   386 385   3    0.27450
 O       1.24135  0    121.32684  0    140.32846  0   387 386 385   -0.35810
 N       1.30757  0    113.87122  0    319.51944  0   387 386 385   -0.36370
 C       1.46212  0    123.58756  0    180.87103  0   389 387 386   -0.04730
 C       1.53121  0    108.52389  0    269.83224  0   390 389 387    0.18290
 O       1.23565  0    121.25330  0    262.58399  0   391 390 389   -0.31740
 H       1.10941  1    115.95219  1     81.68747  1   391 390 389    0.10730
 C       1.53173  1    114.12002  1    146.33770  1   390 389 387   -0.13010
 C       1.48690  1    113.56647  1    304.40810  1   394 390 389   -0.09370
 C       1.40040  1    121.38922  1    308.25730  1   395 394 390   -0.12820
 C       1.39500  1    120.52075  1    180.20495  1   396 395 394   -0.10340
 C       1.39593  1    119.80078  1      0.61710  1   397 396 395   -0.11910
 C       1.39274  1    119.99736  1      0.00000  1   398 397 396   -0.15260
 C       1.39346  1    120.19062  1    359.52360  1   399 398 397   -0.14850
 H       1.09953  1    119.84122  1    180.89644  1   400 399 398    0.11700
 H       1.09973  1    120.01606  1    180.73548  1   399 398 397    0.11590
 H       1.10053  1    119.51004  1    181.09788  1   398 397 396    0.14170
 H       1.11096  1    120.40332  1    181.77852  1   397 396 395    0.20270
 H       1.10099  1    120.17361  1      1.46841  1   396 395 394    0.13940
 H       1.12369  1    109.11935  1     68.06145  1   394 390 389    0.09910
 H       1.12390  1    107.10465  1    183.83839  1   394 390 389    0.09400
 H       1.13514  1    107.49396  1     25.56948  1   390 389 387    0.13750
 H       0.99659  1    121.60943  1    346.31344  1   389 387 386    0.23480
 C       1.53818  1    112.71693  1    312.70010  1   386 385   3   -0.07630
 C       1.47350  1    108.15334  1    186.75822  1   410 386 385   -0.15820
 N       1.39854  1    123.96001  1     93.52185  1   411 410 386   -0.16110
 C       1.39288  1    106.44424  1    191.03553  1   412 411 410   -0.08320
 N       1.35638  1    111.80069  1    358.12069  1   413 412 411   -0.15140
 C       1.38601  1    105.78783  1      0.13216  1   414 413 412   -0.17410
 H       1.08883  1    121.84750  1    181.44850  1   415 414 413    0.15750
 H       1.09338  1    122.88547  1    181.16283  1   413 412 411    0.18390
 H       1.00044  1    124.38717  1    356.26928  1   412 411 410    0.29950
 H       1.12833  1    108.34524  1    306.64077  1   410 386 385    0.14730
 H       1.12053  1    110.68255  1     66.17560  1   410 386 385    0.07670
 H       1.13433  1    106.22409  1    194.92001  1   386 385   3    0.16550
 H       0.99881  1     71.03435  1    197.26635  1   385   3   2    0.14060
 H       0.99785  1    122.69362  1     94.87415  1   385   3   2    0.13890
 O       3.37296  0    100.11538  0    322.17998  0     3   2   1   -0.43180
 H       0.96534  1     64.97814  1    303.48809  1   424   3   2    0.22020
 H       0.96357  1    167.77724  1    301.83794  1   424   3   2    0.20760

