* LIGAND DATABASE FILE (OPLS2005)
*
001     113   116    218    347     643
    1     0 S   NP   _N1_     1    29.31507    98.50218   -24.81467
    2     1 S   H    _HN1     2     1.02780   109.50469   -84.64682
    3     1 S   H    _H1_     3     1.02958    56.46317    14.87402
    4     1 S   H    _H2_     4     1.02834    52.43477   177.36671
    5     1 S   CT   _CA1     5     1.50118   138.20552    98.30674
    6     5 S   HC   _HA1     6     1.09575   105.22748   115.43920
    7     5 S   CO3  _C1_     7     1.53777   112.39230    -4.78430
    8     7 S   O2Z  _O11     8     1.26361   114.99470   -43.99855
    9     7 S   O2Z  _O12     9     1.26235   114.92348   135.14368
   10     5 S   CT   _CB1    10     1.53081   107.42105  -126.64756
   11    10 S   HC   HB11    11     1.09828   109.32391   -50.73147
   12    10 S   HC   HB12    12     1.09817   110.43146    65.81837
   13    10 S   CT   _CG1    13     1.53002   112.66918  -171.81269
   14    13 S   HC   HG11    14     1.09600   110.51574   -64.45885
   15    13 S   HC   HG12    15     1.09654   109.93902    54.77536
   16    13 S   C    _CD1    16     1.51787   112.27061   175.13256
   17    16 S   O    _OE1    17     1.22745   123.34593     0.38155
   18    16 S   N    _N2_    18     1.38565   111.71385  -179.76593
   19    18 S   H    _HN2    19     1.01593   119.02392     3.87252
   20    18 S   CT1  _CA2    20     1.45905   122.82323   177.91663
   21    20 S   HC   _HA2    21     1.09579   109.96724    16.45241
   22    20 S   C    _C2_    22     1.52575   104.47058  -100.90834
   23    22 S   O    _O2_    23     1.22989   122.50531   -84.32129
   24    20 S   CT   _CB2    32     1.53035   111.48310   139.65594
   25    24 S   HC   HB21    33     1.09383   110.42000    52.02185
   26    24 S   HC   HB22    34     1.09466   110.35130   170.43051
   27    22 S   N    _N3_    24     1.38394   112.91825    91.18215
   28    27 S   H    _HN3    25     1.01681   120.21746     0.44013
   29    24 S   S    _SG2    35     1.82803   110.79734   -69.85038
   30    27 S   CT   _CA3    26     1.45317   122.48014  -177.26577
   31    30 S   HC   HA31    27     1.09558   107.85463   -53.71639
   32    30 S   HC   HA32    28     1.09557   107.57181    62.52471
   33    29 S   CT   _C21    36     1.84083    99.62635   158.15157
   34    33 S   HC   _H3_    37     1.09546   108.47325    28.72947
   35    30 S   CO3  _C3_    29     1.52862   114.31480  -176.14984
   36    35 S   O2Z  _O31    30     1.26337   116.06558    -8.49999
   37    35 S   O2Z  _O32    31     1.26434   114.43712   171.50497
   38    33 S   CT   _C16    38     1.55870   114.25015   -92.66365
   39    38 S   HC   _H48    39     1.09843   108.08908   159.06784
   40    38 S   CO4  _C6_    40     1.52049   101.93000   -89.35942
   41    40 S   O    _O33    41     1.22418   124.16034   171.58625
   42    38 S   CT   _C26   110     1.51840   119.13371    34.25229
   43    42 S   HC   _H57   111     1.09445   112.48562   -63.98982
   44    42 S   HC   _H58   112     1.09622   110.09274   177.63198
   45    42 S   HC   _H59   113     1.09305   111.28248    58.94512
   46    40 S   CT   _C15    42     1.51586   111.24539    -7.49695
   47    46 S   HC   _H47    43     1.09848   104.72268    94.00368
   48    46 S   CT   _C13    44     1.51482   115.15393  -145.16538
   49    48 S   HC   _H44    45     1.09594   112.31228    79.60303
   50    48 S   HC   _H45    46     1.09745   108.58344   -37.26637
   51    33 S   CT   _C18    60     1.56051   113.47590   151.36897
   52    51 S   HC   _H50    61     1.10517   103.59386  -174.41742
   53    48 S   CM   _C5_    47     1.50826   110.89057  -156.40289
   54    53 S   CM   _C4_    48     1.34728   125.12573   -31.51733
   55    54 S   HC   _H39    49     1.09245   115.82219   173.75076
   56    53 S   CT   _C31   105     1.50982   114.81909   144.67059
   57    56 S   HC   _H72   106     1.09528   110.24958   -57.82335
   58    56 S   HC   _H73   107     1.09501   112.36313  -178.44380
   59    54 S   CT   _C14    50     1.53262   131.92887   -10.30244
   60    59 S   HC   _H46    51     1.09262   106.11432   103.99704
   61    56 S   OH   _O37   108     1.42156   109.19800    61.73700
   62    61 S   HO   _H79   109     0.97216   106.99538  -178.61761
   63    59 S   C3T  _C17    52     1.53186   106.32040  -138.54142
   64    63 S   HC   _H49    53     1.08972   110.67827    41.39987
   65    63 S   C3T  _C23    54     1.50837   119.16823   178.41588
   66    65 S   CT   _C20    55     1.51012   115.56216    -3.40984
   67    66 S   HC   _H52    56     1.09697   107.29659  -161.20173
   68    63 S   C3T  _C24    89     1.51529   125.44688  -107.13375
   69    65 S   OS   _O39    98     1.45457   113.61475  -135.23218
   70    66 S   CT   _C19    57     1.55508   112.97740   -41.40392
   71    70 S   HC   _H51    58     1.09009   103.90582   156.70997
   72    66 S   OS   _O38    68     1.44299   110.56007    82.35029
   73    68 S   CT   _C28    90     1.51797   115.94966   144.29400
   74    73 S   HC   _H63    91     1.09488   110.21632   152.74419
   75    73 S   HC   _H64    92     1.09492   112.70728    31.87721
   76    73 S   HC   _H65    93     1.09542   110.27322   -87.75584
   77    68 S   CT   _C29    94     1.50853   121.43969     4.14274
   78    77 S   HC   _H66    95     1.09528   109.79435  -144.87837
   79    77 S   HC   _H67    96     1.09602   110.15902    96.74977
   80    77 S   HC   _H68    97     1.08971   114.90892   -22.84482
   81    69 S   CO4  _C12    99     1.36540   117.58643  -147.77401
   82    81 S   O    _O35   100     1.22316   126.01769     0.23323
   83    59 S   CT   _C22    59     1.57291   119.06847   -17.12655
   84    70 S   CT   _C27    64     1.53894   110.03943   -92.00278
   85    84 S   HC   _H60    65     1.09437   112.02528    60.70367
   86    84 S   HC   _H61    66     1.09589   110.38603   -58.87223
   87    84 S   HC   _H62    67     1.09497   110.99353  -177.53518
   88    72 S   CO4  _C11    69     1.36115   117.66715   143.93333
   89    88 S   O    _O34    70     1.21880   126.57774     5.09743
   90    81 S   CT   _C25   101     1.49750   109.60593  -179.86294
   91    90 S   HC   _H54   102     1.09287   109.80247   -61.39874
   92    90 S   HC   _H55   103     1.09374   109.35522   179.52687
   93    90 S   HC   _H56   104     1.09291   109.81647    60.49994
   94    83 S   OH   _O36    62     1.45776   104.58250   -55.03501
   95    94 S   HO   _H78    63     0.97104   108.99649   -62.95089
   96    88 S   CM   _C8_    71     1.48273   107.12830  -174.77205
   97    96 S   HC   _H41    72     1.08787   115.70243    -7.16897
   98    96 S   CM   _C7_    73     1.34099   126.65138   172.71250
   99    98 S   HC   _H40    74     1.09025   116.29064   179.88131
  100    98 S   CM   _C9_    75     1.44521   128.50342    -0.32082
  101   100 S   HC   _H42    76     1.08407   118.79368     0.69830
  102   100 S   CM   _C10    77     1.34199   122.66119  -179.13498
  103   102 S   HC   _H43    78     1.08814   120.04296    -0.39067
  104   102 S   CT   _C32    79     1.50219   123.73251  -179.47998
  105   104 S   HC   _H74    80     1.09657   107.96163   119.51749
  106   104 S   HC   _H75    81     1.09683   111.06140     3.12863
  107   104 S   CT   _C33    82     1.53049   112.89399  -120.35438
  108   107 S   HC   _H76    83     1.09660   108.57524  -172.92169
  109   107 S   HC   _H77    84     1.09675   110.16740   -56.32112
  110   107 S   CT   _C30    85     1.52235   113.19094    66.42316
  111   110 S   HC   _H69    86     1.09426   111.53254   -64.31164
  112   110 S   HC   _H70    87     1.09472   110.06464   176.17736
  113   110 S   HC   _H71    88     1.09467   110.98155    56.66960
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  18   8   2   1   1  13   8  14   5   5   2   1   1  13   7  13
   5   4  13   4  11  14   5   5   3   2  15   7   1   1  19   7
  21  18   8  13  10  10   7   7   7   3   2   1   3   2   1   1
   5   4   6   4   2   1   1   6   3   3   2   1   1   1   1   6
   3   6   3   7   3   8   4   9   5   4   6   5   4   3   2   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    51    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    46    83    51    52    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    46    47    48    59    70    83    51    52    94    42    43    44    45  
   38    39    40    46    83    51    52    42  
   36    37  
   37  
    0  
   39    40    41    46    47    48    83    51    52    42    43    44    45  
   40    41    46    51    42    43    44    45  
   41    46    47    48    49    50    53    83    51    52    42    43    44    45  
   46    47    48    51    42  
   43    44    45    46    51  
   44    45  
   45  
    0  
   47    48    49    50    53    54    59    70    83    51    52    94    56  
   48    49    50    53    83    51    52  
   49    50    53    54    55    59    83    51    52    56    57    58    61  
   50    53    54    51    56  
   53    54    51    56  
   52    94    95    84    53    54    59    60    63    66    70    71    83  
   94    59    70    83  
   54    55    59    60    63    83    56    57    58    61    62  
   55    59    60    63    64    65    70    83    94    68    56    57    58    61  
   59    60    63    83    56  
   57    58    61    62    59  
   58    61    62  
   61    62  
   60    63    64    65    66    70    71    83    94    95    84    68    73    77    69  
   63    64    65    70    83    94    68  
   62  
    0  
   64    65    66    67    70    83    94    72    68    73    74    75    76    77    78    79    80    69    81  
   65    66    83    68    73    77    69  
   66    67    70    71    83    84    72    88    68    73    74    75    76    77    78    79    80    69    81    82    90  
   67    70    71    83    94    84    85    86    87    72    88    89    96    68    73    77    69    81  
   70    71    83    84    72    88    68    69  
   73    74    75    76    77    78    79    80    69    81    70    72    83  
   81    82    90    91    92    93    70    72    73    77  
   71    83    94    95    84    85    86    87    72    88  
   83    94    84    85    86    87    72  
   88    89    96    97    98    83    84  
   74    75    76    77    78    79    80  
   75    76    77  
   76    77  
   77  
   78    79    80  
   79    80  
   80  
    0  
   82    90    91    92    93  
   90    91    92    93  
   94    95    84    85    86    87  
   85    86    87    94  
   86    87  
   87  
    0  
   89    96    97    98    99   100  
   96    97    98  
   91    92    93  
   92    93  
   93  
    0  
   95  
    0  
   97    98    99   100   101   102  
   98    99   100  
   99   100   101   102   103   104  
  100   101   102  
  101   102   103   104   105   106   107  
  102   103   104  
  103   104   105   106   107   108   109   110  
  104   105   106   107  
  105   106   107   108   109   110   111   112   113  
  106   107   108   109   110  
  107   108   109   110  
  108   109   110   111   112   113  
  109   110   111   112   113  
  110   111   112   113  
  111   112   113  
  112   113  
  113  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   42   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   54   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   55   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   62   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   63   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.206000   1.9750   1.7500   0.005000000  -0.741685710
   66   3.5000   0.0660   0.236500   1.9750   1.7500   0.005000000  -0.741685710
   67   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   68   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   69   3.0000   0.1700  -0.302500   1.7660   1.5600   0.020110767  -0.896042159
   70   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   82   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   83   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   84   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   89   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   90   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   91   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   92   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   93   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   94   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   95   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   96   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   97   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   98   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   99   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
  100   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
  101   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
  102   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
  103   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
  104   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
  105   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  106   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  107   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
  108   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  109   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  110   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  111   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  112   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  113   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   268.000  1.529
   33    51   268.000  1.529
   38    39   340.000  1.090
   38    40   317.000  1.522
   38    42   268.000  1.529
   40    41   570.000  1.229
   40    46   317.000  1.522
   46    47   340.000  1.090
   46    48   268.000  1.529
   46    51   268.000  1.529
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    53   317.000  1.510
   53    54   549.000  1.340
   53    56   317.000  1.510
   54    55   340.000  1.080
   54    59   317.000  1.510
   59    60   340.000  1.090
   59    63   275.000  1.510
   59    83   268.000  1.529
   63    64   340.000  1.088
   63    65   260.000  1.509
   63    68   260.000  1.509
   65    66   275.000  1.510
   65    68   260.000  1.509
   65    69   320.000  1.410
   66    67   340.000  1.090
   66    70   268.000  1.529
   66    72   320.000  1.410
   70    71   340.000  1.090
   70    83   268.000  1.529
   70    84   268.000  1.529
   83    51   268.000  1.529
   83    94   320.000  1.410
   51    52   340.000  1.090
   94    95   553.000  0.945
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   340.000  1.090
   72    88   214.000  1.327
   88    89   570.000  1.229
   88    96   320.000  1.462
   96    97   340.000  1.080
   96    98   549.000  1.340
   98    99   340.000  1.080
   98   100   380.000  1.444
  100   101   340.000  1.080
  100   102   549.000  1.340
  102   103   340.000  1.080
  102   104   317.000  1.510
  104   105   340.000  1.090
  104   106   340.000  1.090
  104   107   268.000  1.529
  107   108   340.000  1.090
  107   109   340.000  1.090
  107   110   268.000  1.529
  110   111   340.000  1.090
  110   112   340.000  1.090
  110   113   340.000  1.090
   68    73   275.000  1.510
   68    77   275.000  1.510
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   69    81   214.000  1.327
   81    82   570.000  1.229
   81    90   317.000  1.522
   90    91   340.000  1.090
   90    92   340.000  1.090
   90    93   340.000  1.090
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    61   320.000  1.410
   61    62   553.000  0.945
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    51    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    63.00000  111.10000
   33    38    42    58.35000  112.70000
   33    51    46    58.35000  112.70000
   33    51    83    58.35000  112.70000
   33    51    52    37.50000  110.70000
   38    33    34    37.50000  110.70000
   38    40    41    80.00000  120.40000
   38    40    46    70.00000  116.00000
   38    42    43    37.50000  110.70000
   38    42    44    37.50000  110.70000
   38    42    45    37.50000  110.70000
   40    38    39    35.00000  109.50000
   40    46    47    35.00000  109.50000
   40    46    48    63.00000  111.10000
   40    46    51    63.00000  111.10000
   46    40    41    80.00000  120.40000
   46    48    49    37.50000  110.70000
   46    48    50    37.50000  110.70000
   46    48    53    70.00000  112.02700
   46    51    83    58.35000  112.70000
   46    51    52    37.50000  110.70000
   48    46    47    37.50000  110.70000
   48    53    54    70.00000  124.00000
   48    53    56    65.00000  117.92700
   50    48    49    33.00000  107.80000
   53    48    49    35.00000  109.50000
   53    48    50    35.00000  109.50000
   53    54    55    35.00000  120.00000
   53    54    59    70.00000  124.00000
   53    56    57    35.00000  109.50000
   53    56    58    35.00000  109.50000
   53    56    61    90.00000  110.39200
   54    59    60    35.00000  109.50000
   54    59    63    70.00000  112.02700
   54    59    83    70.00000  112.02700
   59    54    55    35.00000  117.00000
   59    63    64    40.00000  115.04500
   59    63    65    60.00000  120.94000
   59    63    68    60.00000  120.94000
   59    83    70    58.35000  112.70000
   59    83    51    58.35000  112.70000
   59    83    94    50.00000  109.50000
   63    59    60    45.00000  109.38400
   63    65    66    60.00000  120.94000
   63    65    68    10.00000   60.00500
   63    65    69    50.00000  109.50000
   63    68    65    10.00000   60.00500
   63    68    73    60.00000  120.94000
   63    68    77    60.00000  120.94000
   65    63    64    37.50000  117.20000
   65    66    67    45.00000  109.38400
   65    66    70    70.00000  112.37300
   65    66    72    50.00000  109.50000
   65    68    73    60.00000  120.94000
   65    68    77    60.00000  120.94000
   65    69    81    83.00000  116.90000
   66    70    71    37.50000  110.70000
   66    70    83    58.35000  112.70000
   66    70    84    58.35000  112.70000
   66    72    88    83.00000  116.90000
   70    66    67    37.50000  110.70000
   70    83    51    58.35000  112.70000
   70    83    94    50.00000  109.50000
   70    84    85    37.50000  110.70000
   70    84    86    37.50000  110.70000
   70    84    87    37.50000  110.70000
   83    59    60    37.50000  110.70000
   83    59    63    70.00000  112.37300
   83    70    71    37.50000  110.70000
   83    51    52    37.50000  110.70000
   83    94    95    55.00000  108.50000
   51    33    34    37.50000  110.70000
   51    33    38    58.35000  112.70000
   51    46    47    37.50000  110.70000
   51    46    48    58.35000  112.70000
   94    83    51    50.00000  109.50000
   84    70    71    37.50000  110.70000
   84    70    83    58.35000  112.70000
   86    84    85    33.00000  107.80000
   87    84    85    33.00000  107.80000
   87    84    86    33.00000  107.80000
   72    66    67    35.00000  109.50000
   72    66    70    50.00000  109.50000
   72    88    89    83.00000  123.40000
   72    88    96    90.00000  111.29400
   88    96    97    40.00000  117.72500
   88    96    98    65.00000  118.96000
   96    88    89    80.00000  123.72100
   96    98    99    35.00000  120.00000
   96    98   100    70.00000  123.01800
   98    96    97    35.00000  120.00000
   98   100   101    35.00000  120.00000
   98   100   102    70.00000  123.01800
  100    98    99    35.00000  120.00000
  100   102   103    35.00000  120.00000
  100   102   104    70.00000  124.00000
  102   100   101    35.00000  120.00000
  102   104   105    35.00000  109.50000
  102   104   106    35.00000  109.50000
  102   104   107    70.00000  112.02700
  104   102   103    35.00000  117.00000
  104   107   108    37.50000  110.70000
  104   107   109    37.50000  110.70000
  104   107   110    58.35000  112.70000
  106   104   105    33.00000  107.80000
  107   104   105    37.50000  110.70000
  107   104   106    37.50000  110.70000
  107   110   111    37.50000  110.70000
  107   110   112    37.50000  110.70000
  107   110   113    37.50000  110.70000
  109   107   108    33.00000  107.80000
  110   107   108    37.50000  110.70000
  110   107   109    37.50000  110.70000
  112   110   111    33.00000  107.80000
  113   110   111    33.00000  107.80000
  113   110   112    33.00000  107.80000
   68    63    64    37.50000  117.20000
   68    63    65    10.00000   60.00500
   68    65    66    60.00000  120.94000
   68    73    74    45.00000  109.38400
   68    73    75    45.00000  109.38400
   68    73    76    45.00000  109.38400
   68    77    78    45.00000  109.38400
   68    77    79    45.00000  109.38400
   68    77    80    45.00000  109.38400
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   77    68    73    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   69    65    66    50.00000  109.50000
   69    65    68    50.00000  109.50000
   69    81    82    83.00000  123.40000
   69    81    90    81.00000  111.40000
   81    90    91    35.00000  109.50000
   81    90    92    35.00000  109.50000
   81    90    93    35.00000  109.50000
   90    81    82    80.00000  120.40000
   92    90    91    33.00000  107.80000
   93    90    91    33.00000  107.80000
   93    90    92    33.00000  107.80000
   56    53    54    70.00000  124.00000
   56    61    62    55.00000  108.50000
   58    56    57    33.00000  107.80000
   61    56    57    35.00000  109.50000
   61    56    58    35.00000  109.50000
   42    38    39    37.50000  110.70000
   42    38    40    63.00000  111.10000
   44    42    43    33.00000  107.80000
   45    42    43    33.00000  107.80000
   45    42    44    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
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   51    33   -38    40  -0.95700  1.0 1.0
   51    33   -38    40  -0.18200 -1.0 2.0
   51    33   -38    40   0.29450  1.0 3.0
   51    33    38    42   0.56750  1.0 1.0
   51    33    38    42  -0.07550 -1.0 2.0
   51    33    38    42   0.20000  1.0 3.0
   51    46    48    49   0.15000  1.0 3.0
   51    46    48    50   0.15000  1.0 3.0
   51    46    48    53   0.34400  1.0 1.0
   51    46    48    53   0.09450 -1.0 2.0
   51    46    48    53   0.11100  1.0 3.0
   51    83    94    95  -0.11600  1.0 1.0
   51    83    94    95  -0.09450 -1.0 2.0
   51    83    94    95   0.21250  1.0 3.0
   94    83    51    33   0.86500  1.0 1.0
   94    83    51    33  -0.17500 -1.0 2.0
   94    83    51    33   0.20800  1.0 3.0
   94    83    51    46   0.86500  1.0 1.0
   94    83    51    46  -0.17500 -1.0 2.0
   94    83    51    46   0.20800  1.0 3.0
   94    83    51    52   0.23400  1.0 3.0
   84    70    83    59   0.56750  1.0 1.0
   84    70    83    59  -0.07550 -1.0 2.0
   84    70    83    59   0.20000  1.0 3.0
   84    70    83    51   0.56750  1.0 1.0
   84    70    83    51  -0.07550 -1.0 2.0
   84    70    83    51   0.20000  1.0 3.0
   84    70    83    94   0.86500  1.0 1.0
   84    70    83    94  -0.17500 -1.0 2.0
   84    70    83    94   0.20800  1.0 3.0
   72    66    70    71   0.23400  1.0 3.0
   72    66    70    83   0.62750  1.0 1.0
   72    66    70    83  -0.30950 -1.0 2.0
   72    66    70    83   0.27300  1.0 3.0
   72    66    70    84   0.62750  1.0 1.0
   72    66    70    84  -0.30950 -1.0 2.0
   72    66    70    84   0.27300  1.0 3.0
   72    88    96    97   1.63100 -1.0 2.0
   72    88    96    98  -0.56150  1.0 1.0
   72    88    96    98   2.19150 -1.0 2.0
   88    96    98    99   7.00000 -1.0 2.0
   88    96    98   100   7.00000 -1.0 2.0
   89    88    96    97   0.00000  1.0 1.0
   89    88    96    98   1.00000 -1.0 2.0
   96    98   100   101  -0.18600  1.0 3.0
   96    98   100   102   0.28850  1.0 1.0
   96    98   100   102   2.61350 -1.0 2.0
   96    98   100   102   0.78400  1.0 3.0
   97    96    98    99   7.00000 -1.0 2.0
   97    96    98   100   7.00000 -1.0 2.0
   98   100   102   103   7.00000 -1.0 2.0
   98   100   102   104   7.00000 -1.0 2.0
   99    98   100   101   0.00000  1.0 1.0
   99    98   100   102  -0.18600  1.0 3.0
  100   102   104   105   0.00000  1.0 1.0
  100   102   104   106   0.00000  1.0 1.0
  100   102   104   107   0.09850  1.0 1.0
  100   102   104   107   0.15250 -1.0 2.0
  100   102   104   107  -0.50650  1.0 3.0
  101   100   102   103   7.00000 -1.0 2.0
  101   100   102   104   7.00000 -1.0 2.0
  102   104   107   108   0.15000  1.0 3.0
  102   104   107   109   0.15000  1.0 3.0
  102   104   107   110   0.34400  1.0 1.0
  102   104   107   110   0.09450 -1.0 2.0
  102   104   107   110   0.11100  1.0 3.0
  103   102   104   105   0.33100  1.0 3.0
  103   102   104   106   0.33100  1.0 3.0
  103   102   104   107   0.00000  1.0 1.0
  104   107   110   111   0.15000  1.0 3.0
  104   107   110   112   0.15000  1.0 3.0
  104   107   110   113   0.15000  1.0 3.0
  105   104   107   108   0.15000  1.0 3.0
  105   104   107   109   0.15000  1.0 3.0
  105   104   107   110   0.15000  1.0 3.0
  106   104   107   108   0.15000  1.0 3.0
  106   104   107   109   0.15000  1.0 3.0
  106   104   107   110   0.15000  1.0 3.0
  108   107   110   111   0.15000  1.0 3.0
  108   107   110   112   0.15000  1.0 3.0
  108   107   110   113   0.15000  1.0 3.0
  109   107   110   111   0.15000  1.0 3.0
  109   107   110   112   0.15000  1.0 3.0
  109   107   110   113   0.15000  1.0 3.0
   68    63   -65    66   0.07850  1.0 1.0
   68    63   -65    66  -0.03950 -1.0 2.0
   68    63   -65    66   0.67350  1.0 3.0
   68    63   -65    69  -0.26800  1.0 1.0
   68    63   -65    69   0.69150 -1.0 2.0
   68    63   -65    69  -0.48750  1.0 3.0
   68    65    66    67   0.15000  1.0 3.0
   68    65    66    70   0.07850  1.0 1.0
   68    65    66    70  -0.03950 -1.0 2.0
   68    65    66    70   0.67350  1.0 3.0
   68    65    66    72  -0.26800  1.0 1.0
   68    65    66    72   0.69150 -1.0 2.0
   68    65    66    72  -0.48750  1.0 3.0
   68    65    69    81  -0.25900  1.0 1.0
   68    65    69    81  -0.47000 -1.0 2.0
   68    65    69    81   0.11750  1.0 3.0
   73    68    77    78   0.15000  1.0 3.0
   73    68    77    79   0.15000  1.0 3.0
   73    68    77    80   0.15000  1.0 3.0
   77    68    73    74   0.15000  1.0 3.0
   77    68    73    75   0.15000  1.0 3.0
   77    68    73    76   0.15000  1.0 3.0
   69    65    66    67   0.23400  1.0 3.0
   69    65    66    70   0.62750  1.0 1.0
   69    65    66    70  -0.30950 -1.0 2.0
   69    65    66    70   0.27300  1.0 3.0
   69    65    66    72   1.11900  1.0 1.0
   69    65    66    72  -1.16350 -1.0 2.0
   69    65    66    72  -0.34150  1.0 3.0
   69    65   -68    63  -0.26800  1.0 1.0
   69    65   -68    63   0.69150 -1.0 2.0
   69    65   -68    63  -0.48750  1.0 3.0
   69    65    68    73   0.62750  1.0 1.0
   69    65    68    73  -0.30950 -1.0 2.0
   69    65    68    73   0.27300  1.0 3.0
   69    65    68    77   0.62750  1.0 1.0
   69    65    68    77  -0.30950 -1.0 2.0
   69    65    68    77   0.27300  1.0 3.0
   69    81    90    91   0.00000  1.0 1.0
   69    81    90    92   0.00000  1.0 1.0
   69    81    90    93   0.00000  1.0 1.0
   82    81    90    91   0.00000  1.0 1.0
   82    81    90    92   0.00000  1.0 1.0
   82    81    90    93   0.00000  1.0 1.0
   56    53    54    55   7.00000 -1.0 2.0
   56    53    54    59   7.00000 -1.0 2.0
   57    56    61    62   0.19450  1.0 3.0
   58    56    61    62   0.19450  1.0 3.0
   42    38    40    41   0.30150 -1.0 2.0
   42    38    40    46   0.60050  1.0 1.0
   42    38    40    46   0.05600 -1.0 2.0
   42    38    40    46   0.26150  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   38    46    40    41  10.50000 -1.0 2.0
   48    56    53    54   1.10000 -1.0 2.0
   59    55    54    53   1.10000 -1.0 2.0
   72    96    88    89  10.50000 -1.0 2.0
   88    97    96    98  15.00000 -1.0 2.0
  100    99    98    96  15.00000 -1.0 2.0
   98   101   100   102  15.00000 -1.0 2.0
  104   103   102   100  15.00000 -1.0 2.0
   69    90    81    82  10.50000 -1.0 2.0
END
