
 -989.509070 

 N       0.00000  0      0.00000  0      0.00000  0     0   0   0   -0.34850
 C       1.43541  0      0.00000  0      0.00000  0     1   0   0   -0.08800
 C       1.51361  0    105.85431  0      0.00000  0     2   1   0    0.17550
 O       1.21823  0    118.28448  0    316.65614  0     3   2   1   -0.28930
 H       1.10949  1    117.84349  1    136.51596  1     3   2   1    0.08250
 C       1.53937  1    108.84112  1     82.94640  1     2   3   4   -0.16330
 C       1.51140  1    112.96813  1     58.13916  1     6   2   3   -0.22120
 C       1.52830  1    113.56694  1     76.65975  1     7   6   2    0.32820
 O       1.26390  1    120.32225  1    296.64747  1     8   7   6   -0.56940
 O       1.27478  1    118.21532  1    117.47011  1     8   7   6   -0.63350
 H       1.12294  1    109.02586  1    197.39785  1     7   6   2    0.05870
 H       1.12077  1    110.39005  1    314.99333  1     7   6   2    0.06460
 H       1.12210  1    108.52861  1    179.48976  1     6   2   3    0.08220
 H       1.12445  1    108.72523  1    295.79227  1     6   2   3    0.08200
 H       1.13389  1    109.64475  1    199.39721  1     2   3   4    0.13750
 H       1.00434  1    109.73861  1    163.50080  1     1   2   3    0.14020
 H       1.01066  1    111.54505  1     45.64683  1     1   2   3    0.18540
 N       7.96014  0     75.09678  0    335.36568  0     3   2   1   -0.34630
 C       1.43306  0     42.93610  0    322.43062  0    18   3   2   -0.05530
 C       1.48866  0    114.42599  0    125.51033  0    19  18   3    0.33180
 O       1.22130  0    115.93694  0     35.03719  0    20  19  18   -0.44740
 N       1.33108  0    117.44794  0    215.43053  0    20  19  18   -0.36500
 C       1.45235  0    123.47707  0    179.52223  0    22  20  19   -0.02040
 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   -0.35450
 H       1.11402  1    115.31173  1    338.18967  1    24  23  22    0.09870
 C       1.54147  1    113.50114  1    178.14651  1    23  22  20   -0.07580
 C       1.46553  1    110.43803  1    268.70574  1    27  23  22   -0.20460
 C       1.39970  1    126.23534  1     84.63116  1    28  27  23   -0.00890
 N       1.39237  1    109.86567  1    180.61280  1    29  28  27   -0.20830
 C       1.39803  1    108.64109  1    358.99893  1    30  29  28   -0.01510
 C       1.44940  1    107.99574  1      1.00282  1    31  30  29   -0.06880
 C       1.39538  1    119.30174  1    179.59240  1    32  31  30   -0.10200
 C       1.38691  1    119.08509  1      0.17842  1    33  32  31   -0.17110
 C       1.40623  1    121.25403  1      0.51113  1    34  33  32   -0.14230
 C       1.38636  1    121.60210  1    359.45016  1    35  34  33   -0.12870
 H       1.10008  1    121.58804  1    177.83617  1    36  35  34    0.15230
 H       1.09940  1    119.14891  1    179.29877  1    35  34  33    0.11290
 H       1.09882  1    119.75337  1    180.15921  1    34  33  32    0.10420
 H       1.09928  1    119.83650  1    180.25568  1    33  32  31    0.12630
 H       0.98868  1    126.03941  1    180.08282  1    30  29  28    0.26410
 H       1.10443  1    128.22715  1    359.18650  1    29  28  27    0.22960
 H       1.12466  1    110.75644  1     31.12602  1    27  23  22    0.11580
 H       1.12395  1    108.21465  1    149.06160  1    27  23  22    0.08810
 H       1.13464  1    108.10798  1     57.64344  1    23  22  20    0.11850
 H       1.00717  1    122.35688  1    358.58597  1    22  20  19    0.29840
 C       1.53851  1    114.04981  1    348.26380  1    19  18   3   -0.20760
 C       1.53519  1    110.46287  1    205.50550  1    47  19  18    0.30950
 O       1.28202  1    118.53472  1    255.43242  1    48  47  19   -0.64450
 O       1.26273  1    122.77948  1     78.24906  1    48  47  19   -0.54150
 C       2.41584  0    116.26522  1    191.07569  1    50  48  47   -0.01890
 H       1.11550  1     63.15533  1    353.68076  1    51  50  48    0.17350
 H       1.11179  1     73.64267  1    227.56056  1    51  50  48    0.12870
Cl       1.83557  1    161.43548  1    317.36189  1    51  50  48   -0.32290
 C       1.50395  1     87.98943  1    112.63819  1    51  50  48   -0.17550
 H       1.12697  1    106.63465  1      0.00000  1    55  51  50    0.14380
 H       1.12174  1    110.70750  1    243.51687  1    55  51  50    0.07130
 C       1.51542  1    112.43935  1    120.48669  1    55  51  50   -0.16760
 H       1.12357  1    109.55939  1    326.64273  1    58  55  51    0.09080
 C       1.50473  1    111.76457  1    205.55635  1    58  55  51   -0.21490
 H       1.11740  1    110.82298  1    303.92804  1    60  58  55    0.05870
 H       1.11817  1    110.63804  1    183.89493  1    60  58  55    0.06040
 H       1.11872  1    110.31318  1     63.85220  1    60  58  55    0.09010
 H       1.12320  1    109.57088  1     83.58414  1    58  55  51    0.06490
 H       1.12003  1    109.65077  1    324.61607  1    47  19  18    0.12820
 H       1.11791  1    111.75187  1     83.32371  1    47  19  18    0.08740
 H       1.15995  1    107.86216  1    236.26627  1    19  18   3    0.07880
 H       1.00170  1    152.69747  1    332.89841  1    18   3   2    0.14920
 H       1.00209  1     87.84767  1    200.67655  1    18   3   2    0.16420
 N      11.18390  0     45.95169  0    335.35266  0     3   2   1   -0.33380
 C       1.48474  0    109.83433  0    318.64400  0    70   3   2   -0.09940
 C       1.54617  0    110.48582  0    112.74304  0    71  70   3    0.20200
 O       1.23698  0    121.33134  0    141.68350  0    72  71  70   -0.33030
 H       1.11016  1    116.37168  1    320.37230  1    72  71  70    0.10430
 C       1.52933  1    116.74201  1    349.93456  1    71  70   3   -0.15170
 C       1.48850  1    115.49253  1    282.40785  1    75  71  70   -0.06400
 C       1.39720  1    123.99491  1    358.45556  1    76  75  71   -0.12700
 C       1.39597  1    120.41764  1    181.00759  1    77  76  75   -0.13470
 C       1.39218  1    120.39894  1    359.78375  1    78  77  76   -0.13100
 C       1.39604  1    119.59556  1    359.61793  1    79  78  77   -0.12810
 C       1.39143  1    120.09742  1      0.64732  1    80  79  78   -0.12990
 H       1.10127  1    119.82761  1    180.85344  1    81  80  79    0.14550
 H       1.10168  1    120.02615  1    181.74046  1    80  79  78    0.13550
 H       1.10024  1    120.20191  1    180.75097  1    79  78  77    0.13100
 H       1.09975  1    119.68432  1    181.01361  1    78  77  76    0.12540
 H       1.09957  1    121.17841  1      1.93102  1    77  76  75    0.13130
 H       1.12593  1    109.46019  1     45.66170  1    75  71  70    0.11260
 H       1.12631  1    108.15013  1    161.70836  1    75  71  70    0.09440
 H       1.13002  1    106.37335  1    227.98418  1    71  70   3    0.11380
 H       1.00546  1     62.72206  1    216.94516  1    70   3   2    0.17870
 H       1.00436  1     47.46431  1     57.15802  1    70   3   2    0.15150
 N      16.98887  0     78.77108  0    276.65240  0     3   2   1   -0.32810
 C       1.47352  0     50.04108  0    198.47436  0    92   3   2   -0.09670
 C       1.54084  0    112.94709  0     70.56927  0    93  92   3    0.18640
 O       1.24033  0    121.30901  0    176.74567  0    94  93  92   -0.29830
 H       1.11090  1    117.30341  1    356.62613  1    94  93  92    0.09240
 C       1.54531  1    112.91105  1    309.22518  1    93  92   3   -0.15090
 C       1.49031  1    110.92097  1     52.90354  1    97  93  92   -0.06570
 C       1.40105  1    120.35119  1     84.22973  1    98  97  93   -0.13450
 C       1.39365  1    120.33262  1    181.04089  1    99  98  97   -0.11430
 C       1.39552  1    120.12187  1    359.65459  1   100  99  98   -0.14410
 C       1.39408  1    119.82173  1    359.78311  1   101 100  99   -0.12350
 C       1.39417  1    120.17284  1      0.35919  1   102 101 100   -0.14160
 H       1.09990  1    119.89280  1    181.84198  1   103 102 101    0.12180
 H       1.09930  1    119.91757  1    181.31945  1   102 101 100    0.12150
 H       1.09993  1    119.90671  1    180.93429  1   101 100  99    0.13480
 H       1.10181  1    119.95754  1    180.65635  1   100  99  98    0.14160
 H       1.10232  1    119.58604  1      1.96440  1    99  98  97    0.14200
 H       1.12401  1    109.45212  1    174.57692  1    97  93  92    0.13910
 H       1.12192  1    109.61092  1    291.19096  1    97  93  92    0.11000
 H       1.12730  1    107.03975  1    189.25957  1    93  92   3    0.13270
 H       1.00370  1     90.40498  1     83.16248  1    92   3   2    0.14510
 H       1.00260  1     72.21691  1    335.35686  1    92   3   2    0.13150
 N      17.89408  0     97.90475  0    267.28960  0     3   2   1   -0.29260
 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   -0.30570
 H       1.11001  1    117.52166  1    162.05012  1   116 115 114    0.11120
 C       1.55092  1    109.99681  1    279.59935  1   115 114   3   -0.17410
 C       1.52266  1    105.35475  1    359.43752  1   119 115 114   -0.17360
 C       1.53722  1    105.90668  1    355.87157  1   120 119 115   -0.09080
 H       1.12265  1    110.80500  1    130.92301  1   121 120 119    0.08550
 H       1.12443  1    110.14942  1    249.98267  1   121 120 119    0.07090
 H       1.11801  1    110.71234  1    115.94422  1   120 119 115    0.10960
 H       1.11625  1    111.18571  1    235.63439  1   120 119 115    0.07710
 H       1.12267  1    112.39878  1    120.83780  1   119 115 114    0.16060
 H       1.11659  1    109.71188  1    239.70459  1   119 115 114    0.08840
 H       1.13348  1    106.62835  1    162.33115  1   115 114   3    0.09290
 H       1.00614  1     33.54592  1    321.88181  1   114   3   2    0.16840
 N      17.12834  0    109.64320  0    254.84939  0     3   2   1   -0.35340
 C       1.45843  0     53.82819  0    185.26230  0   130   3   2   -0.06710
 C       1.54573  0    115.39702  0    325.30114  0   131 130   3    0.18110
 O       1.21650  0    121.78862  0    193.10814  0   132 131 130   -0.30830
 H       1.11458  1    116.17553  1     14.14480  1   132 131 130    0.07550
 C       1.53332  1    113.36837  1    196.41419  1   131 130   3   -0.22440
 C       1.53533  1    116.87982  1     34.92372  1   135 131 130    0.33320
 O       1.26973  1    120.19408  1     26.91639  1   136 135 131   -0.60990
 O       1.26467  1    117.13372  1    206.80777  1   136 135 131   -0.57960
 H       1.12041  1    108.89204  1    156.65528  1   135 131 130    0.10070
 H       1.12022  1    108.20594  1    273.60433  1   135 131 130    0.07260
 H       1.13617  1    105.56857  1     78.77786  1   131 130   3    0.07810
 H       1.00621  1    134.99766  1    101.89700  1   130   3   2    0.18300
 H       1.00374  1     56.52187  1     18.91151  1   130   3   2    0.12080
 N      12.50007  0     97.91996  0    261.63373  0     3   2   1   -0.33690
 C       1.44534  0     57.31406  0    322.50817  0   144   3   2   -0.08440
 C       1.53835  0    116.53274  0    230.26398  0   145 144   3    0.19630
 O       1.24316  0    120.46732  0    146.99107  0   146 145 144   -0.31220
 H       1.10870  1    117.21248  1    325.59681  1   146 145 144    0.10010
 C       1.55267  1    113.29435  1    106.59605  1   145 144   3   -0.16630
 C       1.48638  1    113.85946  1    182.48204  1   149 145 144   -0.07290
 C       1.40074  1    120.54805  1     68.61053  1   150 149 145   -0.11900
 C       1.39399  1    120.36824  1    179.05729  1   151 150 149   -0.12090
 C       1.39507  1    120.17960  1      0.13949  1   152 151 150   -0.14650
 C       1.39459  1    119.72833  1    359.29390  1   153 152 151   -0.13650
 C       1.39364  1    120.19286  1      0.36611  1   154 153 152   -0.13000
 H       1.09977  1    119.85804  1    180.31450  1   155 154 153    0.12070
 H       1.09907  1    119.92277  1    180.52170  1   154 153 152    0.11720
 H       1.10187  1    119.93513  1    179.62188  1   153 152 151    0.13710
 H       1.10224  1    119.56111  1    180.96655  1   152 151 150    0.14370
 H       1.10280  1    119.93908  1    358.89148  1   151 150 149    0.15240
 H       1.12573  1    107.91110  1    303.07086  1   149 145 144    0.10350
 H       1.12402  1    109.04173  1     58.95646  1   149 145 144    0.10280
 H       1.13613  1    106.19644  1    349.29029  1   145 144   3    0.12450
 H       1.00158  1     76.09517  1     88.15012  1   144   3   2    0.17490
 H       1.00187  1    168.53101  1    328.33958  1   144   3   2    0.15110
 N      10.94337  0    106.51163  0    240.89105  0     3   2   1   -0.33770
 C       1.46213  0     14.86456  0    265.09140  0   166   3   2   -0.08870
 C       1.54890  0    109.51012  0    131.27165  0   167 166   3    0.21320
 O       1.23101  0    125.00583  0    126.76891  0   168 167 166   -0.33290
 H       1.11460  1    113.73779  1    305.06825  1   168 167 166    0.09580
 C       1.54490  1    111.32639  1     11.52797  1   167 166   3   -0.12750
 C       1.46411  1    118.15715  1    174.55348  1   171 167 166   -0.18400
 C       1.39874  1    127.19434  1    282.29244  1   172 171 167   -0.08390
 N       1.39411  1    110.47339  1    189.29007  1   173 172 171   -0.19470
 C       1.40036  1    107.99803  1      3.45938  1   174 173 172   -0.00980
 C       1.44503  1    108.29332  1    356.22336  1   175 174 173   -0.08060
 C       1.39754  1    119.18852  1    179.80844  1   176 175 174   -0.11100
 C       1.38640  1    118.91208  1    359.66228  1   177 176 175   -0.13390
 C       1.40775  1    121.45573  1    359.94621  1   178 177 176   -0.10900
 C       1.38494  1    121.53772  1      0.27389  1   179 178 177   -0.14180
 H       1.10217  1    120.71740  1    181.00923  1   180 179 178    0.16100
 H       1.10543  1    119.97373  1    182.13448  1   179 178 177    0.15500
 H       1.10041  1    119.60779  1    181.38272  1   178 177 176    0.13170
 H       1.10006  1    120.31194  1    180.65338  1   177 176 175    0.13760
 H       0.99068  1    124.88458  1    163.41455  1   174 173 172    0.26330
 H       1.09161  1    129.03255  1     10.14501  1   173 172 171    0.14920
 H       1.12748  1    107.35610  1    297.03658  1   171 167 166    0.10990
 H       1.12969  1    107.94011  1     51.94748  1   171 167 166    0.09050
 H       1.12559  1    108.62434  1    250.51975  1   167 166   3    0.11520
 H       1.00289  1     99.58740  1    133.98449  1   166   3   2    0.16020
 H       1.00425  1    103.67763  1     21.87970  1   166   3   2    0.14750
 N      10.01719  0    101.54687  0    205.40459  0     3   2   1   -0.32920
 C       1.44716  0     60.44593  0    312.77637  0   192   3   2   -0.06330
 C       1.51484  0    114.54894  0    162.40538  0   193 192   3    0.31950
 O       1.23614  0    116.70478  0    115.46584  0   194 193 192   -0.38830
 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   -0.04430
 C       1.50738  0    120.92050  0    281.62350  0   197 196 194    0.19600
 O       1.23358  0    117.93172  0    174.66855  0   198 197 196   -0.31690
 H       1.10888  1    119.03213  1    356.31538  1   198 197 196    0.10520
 C       1.55400  1    111.15279  1    154.39279  1   197 196 194   -0.11090
 C       1.51205  1    111.39893  1    299.43989  1   201 197 196   -0.21050
 H       1.11726  1    111.51095  1     69.75017  1   202 201 197    0.08190
 H       1.11727  1    109.77465  1    189.43141  1   202 201 197    0.07450
 H       1.11681  1    110.58460  1    309.19758  1   202 201 197    0.08660
 C       1.51245  1    111.98770  1     64.35704  1   201 197 196   -0.21160
 H       1.11701  1    110.43015  1     49.74550  1   206 201 197    0.06850
 H       1.11726  1    109.79819  1    169.40605  1   206 201 197    0.07750
 H       1.11679  1    111.62795  1    288.87353  1   206 201 197    0.07790
 H       1.12929  1    105.74045  1    182.24226  1   201 197 196    0.10770
 H       1.14243  1    105.42798  1     39.05442  1   197 196 194    0.14130
 H       0.98828  1    122.48909  1      3.90155  1   196 194 193    0.24420
 C       1.54206  1    116.62223  1     34.36348  1   193 192   3   -0.19930
 C       1.52262  1    112.36899  1    269.21329  1   213 193 192   -0.10190
 C       1.51647  1    109.89955  1    168.83431  1   214 213 193   -0.23120
 H       1.12131  1    111.40522  1     72.55064  1   215 214 213    0.12140
 H       1.11761  1    110.11613  1    191.78978  1   215 214 213    0.08510
 H       1.11652  1    110.23523  1    311.12069  1   215 214 213    0.06830
 C       1.51515  1    112.15617  1    290.52358  1   214 213 193   -0.20930
 H       1.11588  1    111.57867  1     64.71379  1   219 214 213    0.05360
 H       1.11733  1    109.64256  1    184.79244  1   219 214 213    0.08380
 H       1.11717  1    110.42511  1    303.73433  1   219 214 213    0.08960
 H       1.12895  1    108.11579  1     50.66624  1   214 213 193    0.07950
 H       1.12318  1    109.75005  1     30.76485  1   213 193 192    0.09120
 H       1.12200  1    109.87511  1    148.51355  1   213 193 192    0.09420
 H       1.13995  1    105.08429  1    275.78732  1   193 192   3    0.13220
 H       1.00519  1     57.35110  1    169.20327  1   192   3   2    0.16160
 H       1.00479  1     96.62563  1     62.91357  1   192   3   2    0.14410
 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   -0.11080
 C       1.53156  0    110.85889  0     76.62987  0   230 229   3    0.20650
 O       1.23608  0    120.93801  0    131.97322  0   231 230 229   -0.28180
 H       1.10923  1    116.56036  1    310.85511  1   231 230 229    0.09090
 C       1.54236  1    112.31368  1    314.19244  1   230 229   3   -0.14180
 C       1.48541  1    114.20605  1    194.26979  1   234 230 229   -0.10190
 C       1.39857  1    121.06097  1    251.34205  1   235 234 230   -0.12260
 C       1.39523  1    120.28119  1    184.54435  1   236 235 234   -0.11100
 C       1.39585  1    120.09260  1    359.76533  1   237 236 235   -0.11990
 C       1.39584  1    119.79956  1    359.30390  1   238 237 236   -0.14720
 C       1.39247  1    120.16850  1      0.82501  1   239 238 237   -0.12150
 H       1.09957  1    119.97767  1    179.62237  1   240 239 238    0.11950
 H       1.10064  1    119.78294  1    180.36258  1   239 238 237    0.13530
 H       1.10380  1    120.22864  1    179.20335  1   238 237 236    0.16740
 H       1.10222  1    120.12342  1    179.41680  1   237 236 235    0.16160
 H       1.10016  1    120.11210  1      3.59262  1   236 235 234    0.13000
 H       1.12797  1    107.89531  1    314.26964  1   234 230 229    0.08280
 H       1.12071  1    109.59853  1     70.84891  1   234 230 229    0.08580
 H       1.12996  1    107.44360  1    194.57348  1   230 229   3    0.13740
 H       1.00120  1    118.11569  1      6.87563  1   229   3   2    0.14400
 H       1.00160  1     71.12871  1    265.42767  1   229   3   2    0.13210
 N      10.63207  0    157.78032  0    247.22641  0     3   2   1   -0.32210
 C       1.45686  0     61.45363  0     72.53461  0   251   3   2   -0.11450
 C       1.53079  0    114.33401  0    108.37627  0   252 251   3    0.19460
 O       1.24202  0    122.12129  0    166.61502  0   253 252 251   -0.29890
 H       1.11127  1    116.74464  1    347.75180  1   253 252 251    0.07940
 C       1.53864  1    115.84349  1    338.55029  1   252 251   3   -0.10290
 C       1.46878  1    109.49947  1    290.67537  1   256 252 251   -0.17000
 C       1.39059  1    127.15167  1    110.42197  1   257 256 252   -0.06630
 N       1.40257  1    110.60883  1    184.05065  1   258 257 256   -0.20550
 C       1.40664  1    107.50023  1    355.35766  1   259 258 257   -0.02360
 C       1.44426  1    108.28861  1      3.91823  1   260 259 258   -0.07420
 C       1.39493  1    119.46008  1    178.01748  1   261 260 259   -0.09390
 C       1.38813  1    118.96815  1    359.56143  1   262 261 260   -0.14770
 C       1.40603  1    121.33562  1    359.97231  1   263 262 261   -0.10090
 C       1.38804  1    121.44233  1      0.38345  1   264 263 262   -0.16290
 H       1.09824  1    121.16532  1    179.66062  1   265 264 263    0.13000
 H       1.10411  1    118.52632  1    180.04699  1   264 263 262    0.15980
 H       1.10084  1    119.90631  1    179.19788  1   263 262 261    0.14500
 H       1.10001  1    120.15010  1    178.68649  1   262 261 260    0.13860
 H       0.99012  1    122.48572  1    203.88221  1   259 258 257    0.23760
 H       1.09425  1    129.18650  1      1.71221  1   258 257 256    0.16640
 H       1.12169  1    110.43126  1     52.90094  1   256 252 251    0.08240
 H       1.12466  1    108.56332  1    171.05673  1   256 252 251    0.11670
 H       1.14117  1    105.27402  1    221.92355  1   252 251   3    0.13280
 H       1.00464  1     89.73299  1    321.27947  1   251   3   2    0.16590
 H       1.00391  1     60.74486  1    211.06825  1   251   3   2    0.12930
 N       8.67740  0     38.22060  0    193.99078  0     3   2   1   -0.34490
 C       1.42114  0     58.23409  0     50.35430  0   277   3   2   -0.04240
 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   -0.41770
 N       1.34627  0    124.98155  0    307.65807  0   279 278 277   -0.31010
 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    0.19230
 O       1.24540  0    121.78839  0    134.73572  0   283 282 281   -0.32560
 H       1.11014  1    116.78483  1    314.78277  1   283 282 281    0.09510
 C       1.54486  1    107.36394  1    183.42580  1   282 281 279   -0.15750
 C       1.52580  1    105.67836  1    351.21816  1   286 282 281   -0.16650
 C       1.53893  1    106.39331  1     12.86722  1   287 286 282   -0.05110
 H       1.12543  1    109.69843  1    106.06814  1   288 287 286    0.06900
 H       1.13281  1    110.98246  1    226.55034  1   288 287 286    0.19210
 H       1.11674  1    111.56873  1    133.63550  1   287 286 282    0.07710
 H       1.11999  1    110.81531  1    253.87086  1   287 286 282    0.11420
 H       1.11766  1    110.61693  1    111.46235  1   286 282 281    0.07220
 H       1.11726  1    109.82803  1    230.69726  1   286 282 281    0.10500
 H       1.13141  1    109.83289  1     63.16820  1   282 281 279    0.13300
 C       1.54658  1    114.93225  1    333.98395  1   278 277   3   -0.18890
 C       1.48938  1    110.96510  1    304.78967  1   296 278 277   -0.07610
 C       1.40079  1    120.67280  1    300.19764  1   297 296 278   -0.13900
 C       1.39348  1    120.27001  1    180.04662  1   298 297 296   -0.15110
 C       1.39438  1    120.09886  1      0.45276  1   299 298 297   -0.16100
 C       1.39428  1    119.80450  1      0.31281  1   300 299 298   -0.12980
 C       1.39550  1    120.40950  1    359.50554  1   301 300 299   -0.10230
 H       1.11388  1    120.05471  1    178.55185  1   302 301 300    0.21890
 H       1.09968  1    120.31726  1    178.62094  1   301 300 299    0.12860
 H       1.09843  1    119.98120  1    179.56629  1   300 299 298    0.10400
 H       1.09864  1    119.77388  1    179.69262  1   299 298 297    0.10760
 H       1.10028  1    119.80086  1    358.97482  1   298 297 296    0.13200
 H       1.12979  1    110.21992  1     66.44607  1   296 278 277    0.15980
 H       1.12102  1    108.58434  1    184.57442  1   296 278 277    0.11390
 H       1.14004  1    106.31688  1    216.10458  1   278 277   3    0.11880
 H       1.00449  1    100.62724  1    304.32197  1   277   3   2    0.15360
 H       1.00552  1     59.02764  1    199.51619  1   277   3   2    0.15550
 N      11.50103  0     41.84600  0    249.35006  0     3   2   1   -0.34100
 C       1.46571  0     95.67219  0    122.02735  0   313   3   2   -0.09440
 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       1.11510  1    115.05338  1    317.50040  1   315 314 313    0.08340
 C       1.54310  1    116.47857  1     25.88864  1   314 313   3   -0.13340
 C       1.51434  1    110.15724  1    188.91634  1   318 314 313   -0.21340
 H       1.11740  1    110.40821  1     66.94614  1   319 318 314    0.07350
 H       1.11762  1    109.97297  1    186.43870  1   319 318 314    0.08480
 H       1.11699  1    110.80601  1    306.78275  1   319 318 314    0.07530
 C       1.51517  1    111.13075  1    310.83466  1   318 314 313   -0.22640
 H       1.11960  1    110.99902  1     71.79648  1   323 318 314    0.08450
 H       1.11965  1    110.11478  1    191.08345  1   323 318 314    0.10060
 H       1.11766  1    110.81812  1    311.09043  1   323 318 314    0.07700
 H       1.12805  1    108.33143  1     69.56943  1   318 314 313    0.09990
 H       1.13061  1    106.30038  1    265.85120  1   314 313   3    0.12070
 H       1.00357  1     21.69409  1    348.26346  1   313   3   2    0.17290
 H       1.00161  1    100.22361  1    233.95742  1   313   3   2    0.14530
 N      14.72332  0    119.88957  0    302.81367  0     3   2   1   -0.33370
 C       1.45021  0     37.30719  0    306.75107  0   331   3   2   -0.08230
 C       1.54346  0    110.63712  0    180.33963  0   332 331   3    0.15910
 O       1.24270  0    122.55259  0    311.49323  0   333 332 331   -0.33820
 H       1.10995  1    115.30170  1    133.11030  1   333 332 331    0.12030
 C       1.52855  1    110.77777  1     57.71648  1   332 331   3   -0.21410
 C       1.51287  1    115.96236  1    186.21348  1   336 332 331    0.31200
 O       1.26698  1    122.66026  1     19.87536  1   337 336 332   -0.59060
 O       1.27243  1    116.65780  1    198.57415  1   337 336 332   -0.58910
 H       1.12433  1    108.71340  1    305.35891  1   336 332 331    0.11160
 H       1.12194  1    109.72637  1     63.46609  1   336 332 331    0.08440
 H       1.12946  1    108.32247  1    298.43722  1   332 331   3    0.14430
 H       1.00243  1     99.35713  1     58.58351  1   331   3   2    0.13390
 H       1.00236  1    145.25280  1    277.97510  1   331   3   2    0.12770
 N      12.38036  0    104.96082  0    284.46983  0     3   2   1   -0.36430
 C       1.45859  0     70.22530  0    354.34928  0   345   3   2   -0.02780
 C       1.51962  0    111.83760  0    117.38431  0   346 345   3    0.28160
 O       1.23555  0    119.95914  0    119.13348  0   347 346 345   -0.42300
 N       1.36644  0    116.12883  0    297.27396  0   347 346 345   -0.36660
 C       1.45852  0    122.03281  0    181.45509  0   349 347 346   -0.04180
 C       1.52059  0    119.21913  0    241.02480  0   350 349 347    0.19540
 O       1.22034  0    112.83439  0    233.01771  0   351 350 349   -0.29730
 H       1.10280  1    120.67541  1     53.69000  1   351 350 349    0.10900
 C       1.54777  1    110.37182  1    113.30855  1   350 349 347   -0.15680
 C       1.51918  1    113.94615  1    294.84322  1   354 350 349   -0.11230
 C       1.51695  1    109.26006  1    171.38740  1   355 354 350   -0.20920
 H       1.11630  1    110.59057  1     61.13060  1   356 355 354    0.05970
 H       1.11777  1    110.41043  1    181.09221  1   356 355 354    0.07070
 H       1.11758  1    110.34196  1    300.86065  1   356 355 354    0.08780
 C       1.51446  1    111.59971  1    293.44741  1   355 354 350   -0.21120
 H       1.11812  1    110.43969  1     67.24525  1   360 355 354    0.08640
 H       1.11832  1    110.39645  1    186.44011  1   360 355 354    0.06650
 H       1.11649  1    110.71957  1    306.55688  1   360 355 354    0.05070
 H       1.12772  1    109.43085  1     53.07863  1   355 354 350    0.09850
 H       1.12322  1    108.46411  1     58.00789  1   354 350 349    0.12580
 H       1.12203  1    108.64846  1    174.70642  1   354 350 349    0.08290
 H       1.14041  1    106.34554  1    357.63072  1   350 349 347    0.10610
 H       1.00315  1    121.44797  1    358.80743  1   349 347 346    0.28630
 C       1.53815  1    113.71594  1    354.03996  1   346 345   3   -0.17900
 C       1.52244  1    113.59901  1    302.60635  1   369 346 345   -0.09810
 C       1.51828  1    112.67488  1     85.85693  1   370 369 346   -0.21750
 H       1.11941  1    111.57400  1     27.18402  1   371 370 369    0.10920
 H       1.11875  1    110.35118  1    147.70702  1   371 370 369    0.06680
 H       1.11671  1    110.71437  1    266.87405  1   371 370 369    0.08370
 C       1.51616  1    109.51711  1    208.64337  1   370 369 346   -0.21070
 H       1.11796  1    110.36418  1     55.45739  1   375 370 369    0.05190
 H       1.11848  1    110.55641  1    175.52916  1   375 370 369    0.06850
 H       1.11722  1    110.33853  1    295.13858  1   375 370 369    0.09470
 H       1.12416  1    108.26471  1    326.58538  1   370 369 346    0.07420
 H       1.12339  1    110.30455  1     64.37083  1   369 346 345    0.10700
 H       1.12341  1    107.25405  1    180.90194  1   369 346 345    0.08360
 H       1.13156  1    106.69743  1    234.18713  1   346 345   3    0.10560
 H       1.00612  1     42.38979  1    159.32521  1   345   3   2    0.20030
 H       1.00082  1    135.36466  1     94.78841  1   345   3   2    0.13780
 N      10.68735  0    128.65141  0    312.98371  0     3   2   1   -0.34710
 C       1.48631  0     40.52725  0     11.00505  0   385   3   2   -0.06220
 C       1.53547  0    112.47589  0     77.79441  0   386 385   3    0.27540
 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   -0.36310
 C       1.46212  0    123.58756  0    180.87103  0   389 387 386   -0.04670
 C       1.53121  0    108.52389  0    269.83224  0   390 389 387    0.18150
 O       1.23565  0    121.25330  0    262.58399  0   391 390 389   -0.31660
 H       1.10944  1    115.95251  1     81.67045  1   391 390 389    0.10770
 C       1.53133  1    114.10075  1    146.38205  1   390 389 387   -0.13210
 C       1.48693  1    113.52938  1    304.08848  1   394 390 389   -0.09520
 C       1.40066  1    121.21907  1    308.42999  1   395 394 390   -0.12840
 C       1.39490  1    120.53435  1    180.69621  1   396 395 394   -0.10420
 C       1.39598  1    119.79171  1      0.55730  1   397 396 395   -0.11830
 C       1.39417  1    120.00257  1    359.79866  1   398 397 396   -0.15440
 C       1.39377  1    120.18902  1    359.88822  1   399 398 397   -0.14420
 H       1.09944  1    119.85625  1    180.79873  1   400 399 398    0.11620
 H       1.09964  1    120.01783  1    180.96780  1   399 398 397    0.11590
 H       1.10063  1    119.58242  1    180.94670  1   398 397 396    0.14370
 H       1.11094  1    120.45833  1    181.72855  1   397 396 395    0.20240
 H       1.10098  1    120.15101  1      1.77338  1   396 395 394    0.13910
 H       1.12375  1    109.08595  1     67.75248  1   394 390 389    0.10000
 H       1.12384  1    107.12032  1    183.40835  1   394 390 389    0.09440
 H       1.13498  1    107.52220  1     25.57442  1   390 389 387    0.13740
 H       0.99658  1    121.62046  1    346.45115  1   389 387 386    0.23480
 C       1.53773  1    112.37602  1    312.69525  1   386 385   3   -0.07700
 C       1.47279  1    108.73766  1    187.24735  1   410 386 385   -0.15110
 N       1.39760  1    124.00023  1     93.25782  1   411 410 386   -0.16170
 C       1.39238  1    106.55684  1    189.02456  1   412 411 410   -0.08690
 N       1.35550  1    111.67425  1    358.29100  1   413 412 411   -0.15400
 C       1.38632  1    105.73882  1      0.15084  1   414 413 412   -0.18010
 H       1.08886  1    121.85983  1    181.28234  1   415 414 413    0.15890
 H       1.09370  1    123.00647  1    180.86593  1   413 412 411    0.18670
 H       1.00055  1    124.48023  1    355.63200  1   412 411 410    0.30110
 H       1.12878  1    108.27245  1    307.44712  1   410 386 385    0.14680
 H       1.12075  1    110.58675  1     66.39901  1   410 386 385    0.07650
 H       1.13417  1    106.30188  1    194.99476  1   386 385   3    0.16610
 H       0.99890  1     71.01961  1    198.02097  1   385   3   2    0.14070
 H       0.99780  1    122.22530  1     95.58479  1   385   3   2    0.13870
 O       3.37296  0    100.11538  0    322.17998  0     3   2   1   -0.42950
 H       0.96555  1     63.18094  1    308.18614  1   424   3   2    0.22090
 H       0.96280  1    164.96135  1    288.93688  1   424   3   2    0.20460

