
 -991.459222 

 N       0.00000  0      0.00000  0      0.00000  0     0   0   0   -0.34510
 C       1.43541  0      0.00000  0      0.00000  0     1   0   0   -0.09160
 C       1.51361  0    105.85431  0      0.00000  0     2   1   0    0.17400
 O       1.21823  0    118.28448  0    316.65614  0     3   2   1   -0.28600
 H       1.10949  1    117.83143  1    136.48866  1     3   2   1    0.08120
 C       1.53892  1    108.88489  1     83.14601  1     2   3   4   -0.16110
 C       1.51131  1    112.91751  1     59.11798  1     6   2   3   -0.22130
 C       1.52794  1    113.45287  1     76.78600  1     7   6   2    0.32520
 O       1.26398  1    120.27080  1    297.73829  1     8   7   6   -0.56550
 O       1.27492  1    118.26691  1    118.36505  1     8   7   6   -0.63440
 H       1.12281  1    109.07113  1    197.66848  1     7   6   2    0.05810
 H       1.12099  1    110.32681  1    315.32796  1     7   6   2    0.06480
 H       1.12185  1    108.56695  1    180.44115  1     6   2   3    0.08340
 H       1.12431  1    108.74030  1    296.81813  1     6   2   3    0.07870
 H       1.13417  1    109.61110  1    199.43172  1     2   3   4    0.13970
 H       1.00423  1    109.66789  1    164.53650  1     1   2   3    0.13440
 H       1.01219  1    111.30035  1     47.07300  1     1   2   3    0.18930
 N       7.96014  0     75.09678  0    335.36568  0     3   2   1   -0.34580
 C       1.43306  0     42.93610  0    322.43062  0    18   3   2   -0.05370
 C       1.48866  0    114.42599  0    125.51033  0    19  18   3    0.32990
 O       1.22130  0    115.93694  0     35.03719  0    20  19  18   -0.44690
 N       1.33108  0    117.44794  0    215.43053  0    20  19  18   -0.36480
 C       1.45235  0    123.47707  0    179.52223  0    22  20  19   -0.02340
 C       1.53754  0    111.92080  0    301.14966  0    23  22  20    0.18560
 O       1.25976  0    125.74037  0    157.66496  0    24  23  22   -0.35410
 H       1.11398  1    115.30933  1    337.94917  1    24  23  22    0.09700
 C       1.54306  1    114.10435  1    178.09644  1    23  22  20   -0.07420
 C       1.46663  1    110.50612  1    267.86436  1    27  23  22   -0.20270
 C       1.39865  1    125.97461  1     80.10680  1    28  27  23   -0.01710
 N       1.39373  1    109.90725  1    180.87789  1    29  28  27   -0.20250
 C       1.39941  1    108.53148  1    358.73378  1    30  29  28   -0.01860
 C       1.44866  1    107.98140  1      1.47065  1    31  30  29   -0.07000
 C       1.39539  1    119.27400  1    178.85217  1    32  31  30   -0.09910
 C       1.38722  1    119.09058  1      0.14811  1    33  32  31   -0.17110
 C       1.40599  1    121.26172  1      0.42762  1    34  33  32   -0.14180
 C       1.38676  1    121.63403  1    359.56123  1    35  34  33   -0.12750
 H       1.10040  1    121.70363  1    178.09098  1    36  35  34    0.15240
 H       1.09940  1    119.13522  1    179.44611  1    35  34  33    0.11180
 H       1.09877  1    119.73301  1    180.23902  1    34  33  32    0.10430
 H       1.09913  1    119.87224  1    180.15223  1    33  32  31    0.12600
 H       0.98932  1    125.79487  1    186.74300  1    30  29  28    0.26140
 H       1.10435  1    128.09260  1    359.40976  1    29  28  27    0.23000
 H       1.12472  1    110.75598  1     30.08868  1    27  23  22    0.11590
 H       1.12378  1    108.40288  1    148.09821  1    27  23  22    0.08840
 H       1.13546  1    108.01489  1     57.38515  1    23  22  20    0.11760
 H       1.00828  1    122.28122  1    357.45828  1    22  20  19    0.29940
 C       1.53929  1    113.33236  1    350.03073  1    19  18   3   -0.21050
 C       1.53461  1    110.46644  1    207.41826  1    47  19  18    0.31260
 O       1.28193  1    119.63119  1    259.80551  1    48  47  19   -0.64540
 O       1.26093  1    120.69108  1     83.92455  1    48  47  19   -0.54310
 C       2.96584  0    105.00593  1    189.72728  1    50  48  47   -0.08620
 H       1.12464  1     59.88747  1    343.50110  1    51  50  48    0.17100
 H       1.11638  1     75.62310  1    220.90308  1    51  50  48    0.12420
Cl       1.79108  1    165.44876  1    319.91861  1    51  50  48   -0.24820
 C       1.50328  1     79.95126  1    104.89464  1    51  50  48   -0.18180
 H       1.13206  1    105.08037  1    355.82596  1    55  51  50    0.15650
 H       1.12146  1    110.93528  1    239.76574  1    55  51  50    0.07190
 C       1.51366  1    113.28986  1    115.53495  1    55  51  50   -0.15740
 H       1.12426  1    109.65285  1    330.22910  1    58  55  51    0.08720
 C       1.50684  1    111.64310  1    209.40718  1    58  55  51   -0.21420
 H       1.11763  1    110.63930  1    307.21187  1    60  58  55    0.06190
 H       1.11810  1    110.52939  1    187.05503  1    60  58  55    0.05920
 H       1.11843  1    110.75575  1     67.04519  1    60  58  55    0.09160
 H       1.12358  1    109.92168  1     87.35283  1    58  55  51    0.05830
 H       1.12055  1    109.51411  1    325.85900  1    47  19  18    0.12520
 H       1.11741  1    111.73498  1     84.66981  1    47  19  18    0.08420
 H       1.15731  1    108.26772  1    237.32595  1    19  18   3    0.07960
 H       1.00178  1    152.73321  1    330.70443  1    18   3   2    0.14620
 H       1.00257  1     87.19876  1    199.93624  1    18   3   2    0.16650
 N      11.18390  0     45.95169  0    335.35266  0     3   2   1   -0.33030
 C       1.48474  0    109.83433  0    318.64400  0    70   3   2   -0.09620
 C       1.54617  0    110.48582  0    112.74304  0    71  70   3    0.19910
 O       1.23698  0    121.33134  0    141.68350  0    72  71  70   -0.33080
 H       1.11020  1    116.39670  1    320.60704  1    72  71  70    0.10470
 C       1.52942  1    117.05521  1    350.02715  1    71  70   3   -0.15380
 C       1.48907  1    114.94203  1    286.09120  1    75  71  70   -0.05640
 C       1.39694  1    123.85495  1    351.59068  1    76  75  71   -0.14100
 C       1.39591  1    120.42293  1    181.94457  1    77  76  75   -0.12940
 C       1.39259  1    120.37273  1      0.45661  1    78  77  76   -0.13420
 C       1.39533  1    119.63637  1    359.62146  1    79  78  77   -0.11830
 C       1.39229  1    120.09282  1    359.81228  1    80  79  78   -0.13450
 H       1.10071  1    119.79260  1    181.37473  1    81  80  79    0.14740
 H       1.10212  1    120.01152  1    180.95827  1    80  79  78    0.13440
 H       1.10030  1    120.02974  1    180.42668  1    79  78  77    0.13050
 H       1.09969  1    119.70214  1    181.28854  1    78  77  76    0.12590
 H       1.09941  1    121.24145  1      3.07607  1    77  76  75    0.13020
 H       1.12549  1    109.40566  1     49.34551  1    75  71  70    0.11280
 H       1.12601  1    108.14008  1    165.64837  1    75  71  70    0.09580
 H       1.13004  1    106.57143  1    227.83504  1    71  70   3    0.11070
 H       1.00549  1     66.90785  1    215.92648  1    70   3   2    0.17720
 H       1.00501  1     43.29415  1     55.74087  1    70   3   2    0.15260
 N      16.98887  0     78.77108  0    276.65240  0     3   2   1   -0.33250
 C       1.47352  0     50.04108  0    198.47436  0    92   3   2   -0.09270
 C       1.54084  0    112.94709  0     70.56927  0    93  92   3    0.17570
 O       1.24033  0    121.30901  0    176.74567  0    94  93  92   -0.29550
 H       1.11145  1    117.42895  1    356.58138  1    94  93  92    0.09060
 C       1.54440  1    112.96457  1    309.06558  1    93  92   3   -0.14480
 C       1.49048  1    111.10353  1     54.84390  1    97  93  92   -0.06630
 C       1.40046  1    120.34384  1     84.55074  1    98  97  93   -0.12890
 C       1.39393  1    120.43911  1    180.41482  1    99  98  97   -0.12270
 C       1.39556  1    120.06221  1    359.86569  1   100  99  98   -0.13770
 C       1.39418  1    119.80841  1    359.75664  1   101 100  99   -0.13380
 C       1.39618  1    120.17356  1      0.33171  1   102 101 100   -0.13810
 H       1.09905  1    119.77752  1    182.24214  1   103 102 101    0.12410
 H       1.09931  1    119.90524  1    181.54880  1   102 101 100    0.12410
 H       1.09987  1    119.95766  1    180.80164  1   101 100  99    0.13340
 H       1.10165  1    119.98394  1    180.64623  1   100  99  98    0.14320
 H       1.10261  1    119.56256  1      1.30561  1    99  98  97    0.14260
 H       1.12414  1    109.33306  1    176.40515  1    97  93  92    0.13960
 H       1.12192  1    109.26678  1    293.03827  1    97  93  92    0.11030
 H       1.12748  1    106.91401  1    189.27197  1    93  92   3    0.13190
 H       1.00317  1     83.17778  1     75.81956  1    92   3   2    0.14900
 H       1.00259  1     79.62204  1    326.33814  1    92   3   2    0.13000
 N      17.89408  0     97.90475  0    267.28960  0     3   2   1   -0.29290
 C       1.43736  0    110.29372  0    222.59590  0   114   3   2   -0.11120
 C       1.49667  0    113.30282  0     44.24659  0   115 114   3    0.18330
 O       1.21152  0    117.76296  0    341.83825  0   116 115 114   -0.30630
 H       1.11006  1    117.52664  1    162.16112  1   116 115 114    0.11120
 C       1.55095  1    109.94014  1    279.82540  1   115 114   3   -0.17690
 C       1.52163  1    105.45447  1    359.75282  1   119 115 114   -0.16720
 C       1.53681  1    105.92929  1    355.85260  1   120 119 115   -0.09080
 H       1.12263  1    110.81098  1    130.76880  1   121 120 119    0.08400
 H       1.12452  1    110.15190  1    249.61620  1   121 120 119    0.07200
 H       1.11780  1    110.74888  1    115.87771  1   120 119 115    0.10460
 H       1.11624  1    111.14864  1    235.57280  1   120 119 115    0.07800
 H       1.12280  1    112.46303  1    121.18888  1   119 115 114    0.16140
 H       1.11680  1    109.66454  1    240.04115  1   119 115 114    0.08900
 H       1.13324  1    106.68817  1    162.47849  1   115 114   3    0.09230
 H       1.00608  1     34.36782  1    321.98319  1   114   3   2    0.16790
 N      17.12834  0    109.64320  0    254.84939  0     3   2   1   -0.35240
 C       1.45843  0     53.82819  0    185.26230  0   130   3   2   -0.06670
 C       1.54573  0    115.39702  0    325.30114  0   131 130   3    0.17560
 O       1.21650  0    121.78862  0    193.10814  0   132 131 130   -0.30530
 H       1.11462  1    116.15719  1     14.12834  1   132 131 130    0.07800
 C       1.53267  1    113.22066  1    196.09844  1   131 130   3   -0.22330
 C       1.53510  1    116.65329  1     35.49538  1   135 131 130    0.33480
 O       1.26997  1    120.11824  1     27.65113  1   136 135 131   -0.61180
 O       1.26442  1    117.24876  1    207.69620  1   136 135 131   -0.57930
 H       1.12034  1    108.80867  1    157.15454  1   135 131 130    0.09950
 H       1.12019  1    108.22641  1    274.12062  1   135 131 130    0.07260
 H       1.13650  1    105.50967  1     78.59091  1   131 130   3    0.07890
 H       1.00631  1    135.22411  1    102.20469  1   130   3   2    0.18300
 H       1.00369  1     56.61189  1     19.36196  1   130   3   2    0.11890
 N      12.50007  0     97.91996  0    261.63373  0     3   2   1   -0.33430
 C       1.44534  0     57.31406  0    322.50817  0   144   3   2   -0.08480
 C       1.53835  0    116.53274  0    230.26398  0   145 144   3    0.19750
 O       1.24316  0    120.46732  0    146.99107  0   146 145 144   -0.31330
 H       1.10879  1    117.21297  1    325.48326  1   146 145 144    0.10030
 C       1.55287  1    113.26375  1    106.25431  1   145 144   3   -0.16280
 C       1.48646  1    113.70992  1    183.05001  1   149 145 144   -0.08600
 C       1.39989  1    120.59428  1     70.23214  1   150 149 145   -0.11040
 C       1.39408  1    120.37293  1    179.20474  1   151 150 149   -0.12390
 C       1.39551  1    120.17139  1      0.00000  1   152 151 150   -0.14170
 C       1.39431  1    119.73683  1    359.15511  1   153 152 151   -0.14770
 C       1.39356  1    120.19967  1      0.57832  1   154 153 152   -0.11880
 H       1.09958  1    119.86268  1    180.21364  1   155 154 153    0.12080
 H       1.09913  1    119.91489  1    180.76867  1   154 153 152    0.11920
 H       1.10198  1    119.94438  1    179.43876  1   153 152 151    0.13780
 H       1.10241  1    119.66602  1    180.74613  1   152 151 150    0.14380
 H       1.10292  1    119.85728  1    358.95773  1   151 150 149    0.14940
 H       1.12565  1    107.91264  1    303.61790  1   149 145 144    0.10350
 H       1.12409  1    109.09471  1     59.59805  1   149 145 144    0.10180
 H       1.13611  1    106.15579  1    349.32849  1   145 144   3    0.12430
 H       1.00195  1     77.62059  1     86.88314  1   144   3   2    0.17490
 H       1.00247  1    168.46875  1    320.71235  1   144   3   2    0.14920
 N      10.94337  0    106.51163  0    240.89105  0     3   2   1   -0.33790
 C       1.46213  0     14.86456  0    265.09140  0   166   3   2   -0.08500
 C       1.54890  0    109.51012  0    131.27165  0   167 166   3    0.21170
 O       1.23101  0    125.00583  0    126.76891  0   168 167 166   -0.33180
 H       1.11473  1    113.76093  1    305.09521  1   168 167 166    0.09490
 C       1.54386  1    111.58393  1     11.30883  1   167 166   3   -0.12610
 C       1.46498  1    117.99749  1    173.93846  1   171 167 166   -0.18690
 C       1.39783  1    127.37776  1    286.47104  1   172 171 167   -0.09010
 N       1.39442  1    110.49526  1    189.18379  1   173 172 171   -0.20110
 C       1.40167  1    107.99929  1      3.00168  1   174 173 172   -0.01100
 C       1.44352  1    108.25759  1    356.61525  1   175 174 173   -0.08510
 C       1.39798  1    119.29145  1    180.67591  1   176 175 174   -0.10720
 C       1.38602  1    118.87867  1    358.96775  1   177 176 175   -0.13280
 C       1.40895  1    121.39677  1      0.32380  1   178 177 176   -0.10690
 C       1.38541  1    121.51761  1      0.50892  1   179 178 177   -0.14160
 H       1.10194  1    120.67246  1    180.45967  1   180 179 178    0.15800
 H       1.10600  1    119.86078  1    182.02281  1   179 178 177    0.16030
 H       1.10045  1    119.72762  1    181.83707  1   178 177 176    0.13640
 H       1.09988  1    120.34269  1    179.90838  1   177 176 175    0.13850
 H       0.99026  1    125.19064  1    165.53619  1   174 173 172    0.26330
 H       1.09179  1    129.04757  1     10.51706  1   173 172 171    0.15060
 H       1.12744  1    107.50448  1    296.21721  1   171 167 166    0.11100
 H       1.12995  1    107.93398  1     51.50627  1   171 167 166    0.09210
 H       1.12590  1    108.42548  1    250.23999  1   167 166   3    0.11430
 H       1.00288  1     99.51147  1    133.56046  1   166   3   2    0.15910
 H       1.00437  1    103.73882  1     21.56047  1   166   3   2    0.14840
 N      10.01719  0    101.54687  0    205.40459  0     3   2   1   -0.32120
 C       1.44716  0     60.44593  0    312.77637  0   192   3   2   -0.06960
 C       1.51484  0    114.54894  0    162.40538  0   193 192   3    0.31980
 O       1.23614  0    116.70478  0    115.46584  0   194 193 192   -0.38790
 N       1.35879  0    120.55811  0    294.85307  0   194 193 192   -0.37010
 C       1.46169  0    117.94215  0    183.10701  0   196 194 193   -0.04550
 C       1.50738  0    120.92050  0    281.62350  0   197 196 194    0.19430
 O       1.23358  0    117.93172  0    174.66855  0   198 197 196   -0.31550
 H       1.10891  1    119.02727  1    356.22747  1   198 197 196    0.10600
 C       1.55403  1    111.16109  1    154.38102  1   197 196 194   -0.11050
 C       1.51198  1    111.45699  1    300.07492  1   201 197 196   -0.20950
 H       1.11728  1    111.57546  1     69.65030  1   202 201 197    0.08140
 H       1.11727  1    109.79360  1    189.39218  1   202 201 197    0.07530
 H       1.11686  1    110.55538  1    309.11871  1   202 201 197    0.08500
 C       1.51252  1    111.95648  1     65.02680  1   201 197 196   -0.21310
 H       1.11710  1    110.40471  1     50.49062  1   206 201 197    0.07000
 H       1.11726  1    109.80181  1    170.16751  1   206 201 197    0.07700
 H       1.11670  1    111.64284  1    289.59005  1   206 201 197    0.07780
 H       1.12930  1    105.69997  1    182.84343  1   201 197 196    0.10920
 H       1.14249  1    105.40557  1     39.07718  1   197 196 194    0.14130
 H       0.98820  1    122.51664  1      3.97216  1   196 194 193    0.24350
 C       1.54166  1    116.68869  1     34.26187  1   193 192   3   -0.19790
 C       1.52305  1    112.38678  1    268.33187  1   213 193 192   -0.10500
 C       1.51650  1    109.83091  1    169.19315  1   214 213 193   -0.22450
 H       1.12130  1    111.41913  1     73.77234  1   215 214 213    0.11780
 H       1.11735  1    110.19083  1    193.13478  1   215 214 213    0.08560
 H       1.11631  1    110.07885  1    312.61699  1   215 214 213    0.06650
 C       1.51516  1    112.24099  1    291.00146  1   214 213 193   -0.20630
 H       1.11580  1    111.64432  1     64.51930  1   219 214 213    0.05400
 H       1.11735  1    109.61052  1    184.41639  1   219 214 213    0.08280
 H       1.11723  1    110.39857  1    303.35616  1   219 214 213    0.08800
 H       1.12930  1    108.00694  1     51.09187  1   214 213 193    0.07990
 H       1.12338  1    109.76463  1     29.93504  1   213 193 192    0.09120
 H       1.12196  1    109.91790  1    147.61407  1   213 193 192    0.09440
 H       1.14010  1    105.10214  1    275.66930  1   193 192   3    0.13190
 H       1.00644  1     56.67557  1    170.18699  1   192   3   2    0.15650
 H       1.00579  1     95.01358  1     63.48322  1   192   3   2    0.14480
 N      11.18833  0    145.22708  0    179.37926  0     3   2   1   -0.32740
 C       1.47538  0     38.91567  0     92.42374  0   229   3   2   -0.10790
 C       1.53156  0    110.85889  0     76.62987  0   230 229   3    0.20510
 O       1.23608  0    120.93801  0    131.97322  0   231 230 229   -0.28140
 H       1.10920  1    116.54257  1    310.57180  1   231 230 229    0.09020
 C       1.54309  1    112.08532  1    315.07187  1   230 229   3   -0.14100
 C       1.48490  1    115.29407  1    184.56714  1   234 230 229   -0.11010
 C       1.39844  1    120.42664  1    259.98671  1   235 234 230   -0.11800
 C       1.39377  1    120.40885  1    185.17539  1   236 235 234   -0.11720
 C       1.39603  1    120.08608  1    359.83362  1   237 236 235   -0.10760
 C       1.39562  1    119.77056  1    359.41380  1   238 237 236   -0.15040
 C       1.39348  1    120.19656  1      0.58903  1   239 238 237   -0.11990
 H       1.09987  1    119.95058  1    179.27029  1   240 239 238    0.12140
 H       1.10183  1    119.62901  1    179.63113  1   239 238 237    0.14160
 H       1.10382  1    119.88759  1    179.37054  1   238 237 236    0.17180
 H       1.10175  1    120.18458  1    179.56257  1   237 236 235    0.15820
 H       1.10006  1    119.89068  1      4.05395  1   236 235 234    0.12010
 H       1.12535  1    107.95258  1    305.76279  1   234 230 229    0.08350
 H       1.12452  1    108.71911  1     61.55317  1   234 230 229    0.08180
 H       1.12852  1    107.87631  1    195.00816  1   230 229   3    0.13680
 H       1.00122  1    119.09679  1      8.24140  1   229   3   2    0.14280
 H       1.00202  1     70.76987  1    267.16418  1   229   3   2    0.13270
 N      10.63207  0    157.78032  0    247.22641  0     3   2   1   -0.32010
 C       1.45686  0     61.45363  0     72.53461  0   251   3   2   -0.11310
 C       1.53079  0    114.33401  0    108.37627  0   252 251   3    0.19330
 O       1.24202  0    122.12129  0    166.61502  0   253 252 251   -0.29780
 H       1.11138  1    116.76144  1    347.64179  1   253 252 251    0.07880
 C       1.53870  1    116.10168  1    338.59251  1   252 251   3   -0.10560
 C       1.46902  1    109.55113  1    290.16255  1   256 252 251   -0.16140
 C       1.39017  1    127.14011  1    110.37116  1   257 256 252   -0.07150
 N       1.40304  1    110.65937  1    184.28426  1   258 257 256   -0.21030
 C       1.40765  1    107.62080  1    356.01276  1   259 258 257   -0.01810
 C       1.44414  1    108.16276  1      3.95049  1   260 259 258   -0.07670
 C       1.39512  1    119.34522  1    177.66923  1   261 260 259   -0.09720
 C       1.38714  1    119.06058  1    359.22673  1   262 261 260   -0.14440
 C       1.40654  1    121.31341  1      0.07538  1   263 262 261   -0.10000
 C       1.38934  1    121.35933  1      0.69158  1   264 263 262   -0.16450
 H       1.09826  1    121.10808  1    179.35136  1   265 264 263    0.13030
 H       1.10394  1    118.62593  1    180.19214  1   264 263 262    0.16070
 H       1.10069  1    119.91645  1    179.01095  1   263 262 261    0.14320
 H       1.10021  1    120.06251  1    178.54956  1   262 261 260    0.13790
 H       0.98955  1    122.44126  1    204.88982  1   259 258 257    0.23800
 H       1.09462  1    129.23173  1      2.26276  1   258 257 256    0.16830
 H       1.12174  1    110.23977  1     52.26885  1   256 252 251    0.08230
 H       1.12459  1    108.55656  1    170.45170  1   256 252 251    0.11680
 H       1.14135  1    105.25368  1    221.92930  1   252 251   3    0.13330
 H       1.00454  1     88.75853  1    320.52471  1   251   3   2    0.16410
 H       1.00374  1     61.59312  1    210.15350  1   251   3   2    0.12930
 N       8.67740  0     38.22060  0    193.99078  0     3   2   1   -0.34080
 C       1.42114  0     58.23409  0     50.35430  0   277   3   2   -0.04230
 C       1.53309  0    116.04025  0    101.50935  0   278 277   3    0.33010
 O       1.21854  0    114.35152  0    130.77104  0   279 278 277   -0.41970
 N       1.34627  0    124.98155  0    307.65807  0   279 278 277   -0.30850
 C       1.44346  0    119.05048  0    178.55598  0   281 279 278   -0.03100
 C       1.53151  0    110.56490  0    303.77749  0   282 281 279    0.19340
 O       1.24540  0    121.78839  0    134.73572  0   283 282 281   -0.32640
 H       1.11017  1    116.78713  1    314.84854  1   283 282 281    0.09530
 C       1.54401  1    107.12866  1    183.56054  1   282 281 279   -0.16050
 C       1.52562  1    105.66951  1    350.05441  1   286 282 281   -0.16730
 C       1.53867  1    106.35631  1     14.52887  1   287 286 282   -0.05110
 H       1.12522  1    109.84972  1    104.73724  1   288 287 286    0.07310
 H       1.13302  1    111.06053  1    225.41977  1   288 287 286    0.19280
 H       1.11679  1    111.63194  1    135.22763  1   287 286 282    0.07860
 H       1.11984  1    110.77334  1    255.48309  1   287 286 282    0.11030
 H       1.11768  1    110.62480  1    110.30636  1   286 282 281    0.07260
 H       1.11733  1    109.83584  1    229.62939  1   286 282 281    0.10620
 H       1.13129  1    109.91563  1     63.28056  1   282 281 279    0.13290
 C       1.54372  1    115.29335  1    332.32086  1   278 277   3   -0.18510
 C       1.48934  1    111.26469  1    305.68586  1   296 278 277   -0.07770
 C       1.40123  1    120.58957  1    300.66777  1   297 296 278   -0.13390
 C       1.39353  1    120.30352  1    180.56541  1   298 297 296   -0.15730
 C       1.39474  1    120.06039  1      0.76915  1   299 298 297   -0.15250
 C       1.39378  1    119.85732  1      0.45489  1   300 299 298   -0.13040
 C       1.39548  1    120.41047  1    358.66641  1   301 300 299   -0.10600
 H       1.11398  1    120.05200  1    179.69331  1   302 301 300    0.22000
 H       1.09966  1    120.31857  1    178.27671  1   301 300 299    0.12730
 H       1.09850  1    119.95499  1    179.32604  1   300 299 298    0.10240
 H       1.09858  1    119.80779  1    179.94712  1   299 298 297    0.10790
 H       1.10023  1    119.74186  1    359.60317  1   298 297 296    0.13200
 H       1.13045  1    110.09013  1     67.45794  1   296 278 277    0.16180
 H       1.12210  1    108.48920  1    185.42123  1   296 278 277    0.11080
 H       1.14224  1    106.11342  1    214.96160  1   278 277   3    0.11500
 H       1.00393  1    104.87562  1    306.76130  1   277   3   2    0.14950
 H       1.00622  1     56.35425  1    205.19121  1   277   3   2    0.15660
 N      11.50103  0     41.84600  0    249.35006  0     3   2   1   -0.33810
 C       1.46571  0     95.67219  0    122.02735  0   313   3   2   -0.09480
 C       1.53380  0    108.58586  0    148.98325  0   314 313   3    0.19820
 O       1.23462  0    124.42499  0    138.84525  0   315 314 313   -0.31310
 H       1.11522  1    115.06368  1    317.03954  1   315 314 313    0.08300
 C       1.54273  1    116.55956  1     25.82912  1   314 313   3   -0.13150
 C       1.51432  1    110.12967  1    189.93481  1   318 314 313   -0.21280
 H       1.11749  1    110.39416  1     68.08827  1   319 318 314    0.07450
 H       1.11776  1    109.94300  1    187.51115  1   319 318 314    0.08330
 H       1.11691  1    110.82767  1    307.87584  1   319 318 314    0.07470
 C       1.51543  1    110.98922  1    311.66068  1   318 314 313   -0.23070
 H       1.11982  1    111.11755  1     71.47309  1   323 318 314    0.08730
 H       1.11936  1    110.05448  1    190.64513  1   323 318 314    0.09840
 H       1.11743  1    110.71076  1    310.52151  1   323 318 314    0.07910
 H       1.12780  1    108.42252  1     70.49815  1   318 314 313    0.09980
 H       1.13065  1    106.27287  1    265.92392  1   314 313   3    0.12100
 H       1.00406  1     20.88674  1    347.72853  1   313   3   2    0.16940
 H       1.00206  1    100.79287  1    234.04081  1   313   3   2    0.14780
 N      14.72332  0    119.88957  0    302.81367  0     3   2   1   -0.33240
 C       1.45021  0     37.30719  0    306.75107  0   331   3   2   -0.08550
 C       1.54346  0    110.63712  0    180.33963  0   332 331   3    0.15960
 O       1.24270  0    122.55259  0    311.49323  0   333 332 331   -0.33710
 H       1.10994  1    115.26045  1    133.06374  1   333 332 331    0.12180
 C       1.52837  1    111.02284  1     57.38047  1   332 331   3   -0.20980
 C       1.51306  1    116.12523  1    186.05960  1   336 332 331    0.30930
 O       1.26654  1    122.65747  1     19.67404  1   337 336 332   -0.58880
 O       1.27292  1    116.50025  1    198.60720  1   337 336 332   -0.58870
 H       1.12459  1    108.61954  1    305.21715  1   336 332 331    0.11090
 H       1.12170  1    109.68284  1     63.24209  1   336 332 331    0.08110
 H       1.12987  1    108.15443  1    298.18876  1   332 331   3    0.14410
 H       1.00271  1     96.80587  1     62.12444  1   331   3   2    0.13250
 H       1.00273  1    146.45781  1    285.15206  1   331   3   2    0.12820
 N      12.38036  0    104.96082  0    284.46983  0     3   2   1   -0.36680
 C       1.45859  0     70.22530  0    354.34928  0   345   3   2   -0.02340
 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   -0.42480
 N       1.36644  0    116.12883  0    297.27396  0   347 346 345   -0.36340
 C       1.45852  0    122.03281  0    181.45509  0   349 347 346   -0.04240
 C       1.52059  0    119.21913  0    241.02480  0   350 349 347    0.19280
 O       1.22034  0    112.83439  0    233.01771  0   351 350 349   -0.29700
 H       1.10291  1    120.67516  1     53.73762  1   351 350 349    0.11120
 C       1.54929  1    109.72611  1    113.62334  1   350 349 347   -0.16200
 C       1.52035  1    113.60303  1    296.31038  1   354 350 349   -0.10610
 C       1.51638  1    109.63984  1    170.26087  1   355 354 350   -0.20850
 H       1.11626  1    110.69031  1     63.26807  1   356 355 354    0.05950
 H       1.11823  1    110.18150  1    183.43482  1   356 355 354    0.06800
 H       1.11724  1    110.50023  1    303.07554  1   356 355 354    0.08950
 C       1.51439  1    111.46401  1    292.50436  1   355 354 350   -0.21840
 H       1.11819  1    110.42240  1     66.74718  1   360 355 354    0.08810
 H       1.11846  1    110.43980  1    185.91023  1   360 355 354    0.06540
 H       1.11653  1    110.71090  1    306.01115  1   360 355 354    0.05440
 H       1.12782  1    109.59010  1     52.23848  1   355 354 350    0.09640
 H       1.12355  1    108.30782  1     59.20860  1   354 350 349    0.12660
 H       1.12119  1    108.73298  1    175.84299  1   354 350 349    0.08600
 H       1.13983  1    106.48518  1    358.01158  1   350 349 347    0.10740
 H       1.00315  1    121.43404  1    358.78309  1   349 347 346    0.28520
 C       1.54050  1    113.61679  1    355.72909  1   346 345   3   -0.18080
 C       1.52060  1    113.87304  1    297.59456  1   369 346 345   -0.09320
 C       1.51775  1    112.38254  1     83.26961  1   370 369 346   -0.22110
 H       1.11988  1    111.34034  1     29.30259  1   371 370 369    0.10930
 H       1.11830  1    110.36570  1    149.12433  1   371 370 369    0.06740
 H       1.11667  1    110.62521  1    268.97165  1   371 370 369    0.08620
 C       1.51611  1    109.49242  1    206.11222  1   370 369 346   -0.22560
 H       1.11801  1    110.01839  1     56.95802  1   375 370 369    0.05410
 H       1.11834  1    110.61862  1    176.98754  1   375 370 369    0.07330
 H       1.11716  1    111.13581  1    297.04254  1   375 370 369    0.10050
 H       1.12356  1    108.22874  1    323.78741  1   370 369 346    0.06890
 H       1.12405  1    110.29996  1     59.44939  1   369 346 345    0.11010
 H       1.12344  1    107.35371  1    176.11776  1   369 346 345    0.08170
 H       1.13005  1    107.09315  1    234.98283  1   346 345   3    0.10710
 H       1.00601  1     42.22390  1    160.19613  1   345   3   2    0.20080
 H       1.00069  1    134.91442  1     94.97699  1   345   3   2    0.13980
 N      10.68735  0    128.65141  0    312.98371  0     3   2   1   -0.34000
 C       1.48631  0     40.52725  0     11.00505  0   385   3   2   -0.06710
 C       1.53547  0    112.47589  0     77.79441  0   386 385   3    0.27670
 O       1.24135  0    121.32684  0    140.32846  0   387 386 385   -0.35770
 N       1.30757  0    113.87122  0    319.51944  0   387 386 385   -0.36390
 C       1.46212  0    123.58756  0    180.87103  0   389 387 386   -0.04920
 C       1.53121  0    108.52389  0    269.83224  0   390 389 387    0.18210
 O       1.23565  0    121.25330  0    262.58399  0   391 390 389   -0.31640
 H       1.10943  1    115.93102  1     81.56778  1   391 390 389    0.10720
 C       1.53064  1    114.14993  1    146.01658  1   390 389 387   -0.12730
 C       1.48622  1    113.74476  1    304.61411  1   394 390 389   -0.09490
 C       1.40037  1    121.34977  1    308.55795  1   395 394 390   -0.12280
 C       1.39513  1    120.52184  1    179.97130  1   396 395 394   -0.11260
 C       1.39606  1    119.80583  1      0.67614  1   397 396 395   -0.11670
 C       1.39369  1    119.99958  1      0.04507  1   398 397 396   -0.14540
 C       1.39294  1    120.19384  1    359.54927  1   399 398 397   -0.15370
 H       1.09926  1    119.84800  1    181.30465  1   400 399 398    0.11640
 H       1.09974  1    120.02610  1    180.80529  1   399 398 397    0.11500
 H       1.10037  1    119.46037  1    180.90082  1   398 397 396    0.13920
 H       1.11171  1    120.30346  1    181.81259  1   397 396 395    0.20680
 H       1.10110  1    120.16823  1      0.79996  1   396 395 394    0.14010
 H       1.12397  1    109.05151  1     68.61205  1   394 390 389    0.09750
 H       1.12439  1    106.97051  1    183.97802  1   394 390 389    0.09290
 H       1.13561  1    107.43008  1     25.38241  1   390 389 387    0.13900
 H       0.99655  1    121.66496  1    346.50617  1   389 387 386    0.23500
 C       1.53792  1    112.95236  1    312.54790  1   386 385   3   -0.08230
 C       1.47335  1    107.82668  1    185.99059  1   410 386 385   -0.15220
 N       1.39673  1    123.88166  1     93.29557  1   411 410 386   -0.15970
 C       1.39234  1    106.40880  1    191.35338  1   412 411 410   -0.08490
 N       1.35641  1    111.85204  1    357.95240  1   413 412 411   -0.15430
 C       1.38502  1    105.60754  1      0.14296  1   414 413 412   -0.17510
 H       1.08885  1    121.80628  1    181.36775  1   415 414 413    0.15570
 H       1.09351  1    122.90591  1    181.49855  1   413 412 411    0.18630
 H       1.00036  1    124.26586  1    355.95182  1   412 411 410    0.29930
 H       1.12868  1    108.47226  1    306.09489  1   410 386 385    0.14910
 H       1.12058  1    110.81708  1     65.24910  1   410 386 385    0.07770
 H       1.13471  1    106.14062  1    194.70450  1   386 385   3    0.16520
 H       0.99926  1     70.81050  1    196.70564  1   385   3   2    0.13900
 H       0.99845  1    122.51933  1     94.68151  1   385   3   2    0.13610
 O       3.37296  0    100.11538  0    322.17998  0     3   2   1   -0.43260
 H       0.96521  1     65.42723  1    302.11764  1   424   3   2    0.21960
 H       0.96305  1    168.16699  1    304.61925  1   424   3   2    0.20930

