* LIGAND DATABASE FILE (OPLS2005)
*
001      93    94    168    245     486
    1     0 S   NP   _N1_     1    29.38004    93.20250   -25.36021
    2     1 S   H    _HN1     2     1.02981    95.90582    11.63554
    3     1 S   H    _H1_     3     1.02840    11.86061   172.03787
    4     1 S   H    _H2_     4     1.02778   108.70948   -99.97106
    5     1 S   CT   _CA1     5     1.50168   119.72437   129.20554
    6     5 S   HC   _HA1     6     1.09552   105.35938    67.99705
    7     5 S   CO3  _C1_     7     1.53872   112.18961   -52.53478
    8     7 S   O2Z  _O11     8     1.26386   115.01527   -44.50899
    9     7 S   O2Z  _O12     9     1.26226   114.91020   134.60878
   10     5 S   CT   _CB1    10     1.52989   107.33724  -173.84795
   11    10 S   HC   HB11    11     1.09819   109.73191   -48.63470
   12    10 S   HC   HB12    12     1.09627   109.95742    67.88712
   13    10 S   CT   _CG1    13     1.52979   113.06113  -170.04950
   14    13 S   HC   HG11    14     1.09577   110.50930   -57.58134
   15    13 S   HC   HG12    15     1.09607   110.15902    61.83109
   16    13 S   C    _CD1    16     1.51805   111.83226  -177.63636
   17    16 S   O    _OE1    17     1.22746   123.19296    -5.91626
   18    16 S   N    _N2_    18     1.38591   111.87544   173.82105
   19    18 S   H    _HN2    19     1.01573   119.25134     2.80979
   20    18 S   CT1  _CA2    20     1.46125   122.97804  -175.58811
   21    20 S   HC   _HA2    21     1.09594   109.19767    -9.10787
   22    20 S   C    _C2_    22     1.53364   108.99003  -124.63611
   23    22 S   O    _O2_    23     1.23033   122.09929  -147.92648
   24    20 S   CT   _CB2    32     1.53484   111.55326   112.79895
   25    24 S   HC   HB21    33     1.09659   109.49919    64.90693
   26    24 S   HC   HB22    34     1.09568   111.01762  -177.71441
   27    22 S   N    _N3_    24     1.38470   113.50676    39.56086
   28    27 S   H    _HN3    25     1.01517   118.91340    -0.58484
   29    24 S   S    _SG2    35     1.82713   114.25953   -54.34875
   30    27 S   CT   _CA3    26     1.45443   123.40788   175.00135
   31    30 S   HC   HA31    27     1.09526   109.18922    25.51104
   32    30 S   HC   HA32    28     1.09494   107.14254   142.51474
   33    29 S   CT   _C22    36     1.82343    99.97682   -72.94132
   34    33 S   HC   _H23    37     1.09459   108.34085   -66.32531
   35    33 S   HC   _H24    38     1.09194   110.33717    50.74568
   36    30 S   CO3  _C3_    29     1.52924   113.11316   -97.92335
   37    36 S   O2Z  _O31    30     1.26401   115.39974   -44.57432
   38    36 S   O2Z  _O32    31     1.26353   114.98376   136.34148
   39    33 S   CM   _C20    39     1.50192   109.16721   171.97968
   40    39 S   CMA  _C21    40     1.35003   127.22297    98.43923
   41    40 S   OM   _O38    41     1.26298   127.98046     2.28516
   42    40 S   OS   _O37    42     1.41852   109.85304  -177.24565
   43    42 S   CT   _C11    43     1.44238   107.33207    10.73038
   44    43 S   HC   _H4_    44     1.08748   105.38740  -138.66065
   45    43 S   CM   _C10    45     1.51616   108.79910   102.25198
   46    45 S   HC   _H13    46     1.09071   113.36359   -55.39555
   47    39 S   CT   _C12    61     1.50598   120.67868   -81.65688
   48    47 S   HC   _H5_    62     1.09702   109.94894    48.99526
   49    45 S   CM   _C9_    47     1.35184   129.27389   127.50838
   50    49 S   CT   _C8_    48     1.52768   127.41489    -3.88080
   51    50 S   HC   _H3_    49     1.09880   108.88809  -156.55547
   52    49 S   CT   _C23    90     1.50977   119.09745   176.24402
   53    52 S   HC   _H25    91     1.09498   110.24513   118.40876
   54    52 S   HC   _H26    92     1.09508   112.60880    -1.73956
   55    52 S   HC   _H27    93     1.09504   110.16957  -121.71867
   56    50 S   CT   _C7_    50     1.54767   114.61346    85.04141
   57    56 S   HC   _H11    51     1.09544   109.89949  -174.29869
   58    56 S   HC   _H12    52     1.09757   109.22007    69.65258
   59    50 S   OS   _O39    83     1.44526   111.58575   -38.88247
   60    56 S   CM   _C6_    53     1.50228   113.29049   -50.23043
   61    60 S   HC   _H10    54     1.08908   113.73919    88.13932
   62    59 S   CO4  _C24    84     1.36246   117.61415   -80.21178
   63    62 S   O    _O40    85     1.22327   126.52837    -1.34552
   64    60 S   CM   _C5_    55     1.34704   127.60897   -83.92482
   65    62 S   CT   _C25    86     1.49811   109.46140   177.35780
   66    65 S   HC   _H28    87     1.09203   109.55092   -73.52255
   67    65 S   HC   _H29    88     1.09367   109.34685   166.82740
   68    65 S   HC   _H30    89     1.09332   110.10193    48.26390
   69    64 S   CT   _C14    56     1.51480   119.22170   168.55800
   70    69 S   HC   _H14    57     1.09678   109.26815    31.77745
   71    69 S   HC   _H15    58     1.09698   108.36684   146.05149
   72    64 S   CT   _C4_    79     1.50349   124.84649    -8.04257
   73    72 S   HC   _H7_    80     1.09361   110.83126   112.06420
   74    72 S   HC   _H8_    81     1.09250   113.13887    -8.75046
   75    72 S   HC   _H9_    82     1.09514   110.02940  -128.13743
   76    69 S   CT   _C13    59     1.55218   115.45937   -90.34342
   77    76 S   HC   _H6_    60     1.09734   106.34612   175.31638
   78    76 S   OS   _O33    63     1.44448   110.44562   -67.55407
   79    78 S   CO4  _C15    64     1.35714   118.47807   -80.71480
   80    79 S   O    _O34    65     1.22187   126.46586     3.21863
   81    79 S   CM   _C16    66     1.49161   108.89099  -176.89008
   82    81 S   CM   _C17    67     1.34604   115.92572  -152.04626
   83    82 S   HC   _H16    68     1.08939   119.25046     1.58202
   84    81 S   CT   _C19    74     1.50007   117.99910    31.17158
   85    84 S   HC   _H20    75     1.09335   112.58011   153.11805
   86    84 S   HC   _H21    76     1.09575   110.53098    34.04103
   87    82 S   CT   _C18    69     1.49521   126.81923   179.55369
   88    87 S   HC   _H17    70     1.09217   113.57440    -2.95962
   89    87 S   HC   _H18    71     1.09483   109.39493  -123.81324
   90    84 S   OH   _O36    77     1.42048   109.39127   -86.11978
   91    90 S   HO   _H22    78     0.97289   106.75985   162.26874
   92    87 S   OH   _O35    72     1.42027   108.47184   118.01346
   93    92 S   HO   _H19    73     0.97228   107.02980   177.96385
  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   6   5   4   3
  10   4   3   2   1   1  12   8   3   8  12   6  13   4  10   4
  12  15   7   5   2   1   1   9   5   4   7  10   3   5   4  10
   3   2   1   1  10   5   4   4   2   1   1   5   2   5   9   3
  11  10   5   5   3   2   4   3   2   1   1   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    47  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    76    47    48  
   35    39    40    47  
   39    40    47  
   37    38  
   38  
    0  
   40    41    42    43    44    45    69    76    77    47    48    78  
   41    42    43    44    45    76    47    48  
   42    43    47  
   43    44    45    46    49    76    47    48  
   44    45    46    49    50    69    76    77    47    48    78    52  
   45    46    49    76    47    48  
   46    49    50    51    56    76    47    48    59    52    53    54    55  
   49    50    47    52  
   48    78    79    49    64    69    70    71    76    77  
   78    69    76    77  
   50    51    56    57    58    60    59    62    52    53    54    55  
   51    56    57    58    60    61    64    59    62    63    65    52    53    54    55  
   56    57    58    60    59    62    52  
   53    54    55    56    59  
   54    55  
   55  
    0  
   57    58    60    61    64    69    72    59    62  
   58    60    61    64    59  
   60    61    64    59  
   62    63    65    66    67    68    60  
   61    64    69    70    71    76    72    73    74    75  
   64    69    72  
   63    65    66    67    68  
   65    66    67    68  
   69    70    71    76    77    78    72    73    74    75  
   66    67    68  
   67    68  
   68  
    0  
   70    71    76    77    78    79    72    73    74    75  
   71    76    77    78    72  
   76    77    78    72  
   73    74    75    76  
   74    75  
   75  
    0  
   77    78    79    80    81  
   78    79  
   79    80    81    82    84  
   80    81    82    83    87    84    85    86    90  
   81    82    84  
   82    83    87    88    89    92    84    85    86    90    91  
   83    87    88    89    92    93    84    85    86    90  
   87    88    89    92    84  
   85    86    90    91    87  
   86    90    91  
   90    91  
   88    89    92    93  
   89    92    93  
   92    93  
   91  
    0  
   93  
    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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   52   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.120000   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   60   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   61   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   62   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   64   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   65   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   67   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   68   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   78   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   79   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   80   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   81   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   82   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   83   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   84   3.5000   0.0660   0.145000   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   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   88   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   89   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   90   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   91   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   92   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   93   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   317.000  1.510
   39    40   465.000  1.376
   39    47   317.000  1.510
   40    41   745.000  1.250
   40    42   440.000  1.360
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   317.000  1.510
   43    47   268.000  1.529
   45    46   340.000  1.080
   45    49   549.000  1.340
   49    50   317.000  1.510
   49    52   317.000  1.510
   50    51   340.000  1.090
   50    56   268.000  1.529
   50    59   320.000  1.410
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    60   317.000  1.510
   60    61   340.000  1.080
   60    64   549.000  1.340
   64    69   317.000  1.510
   64    72   317.000  1.510
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    76   268.000  1.529
   76    77   340.000  1.090
   76    47   268.000  1.529
   76    78   320.000  1.410
   47    48   340.000  1.090
   78    79   214.000  1.327
   79    80   570.000  1.229
   79    81   320.000  1.462
   81    82   549.000  1.340
   81    84   317.000  1.510
   82    83   340.000  1.080
   82    87   317.000  1.510
   87    88   340.000  1.090
   87    89   340.000  1.090
   87    92   320.000  1.410
   92    93   553.000  0.945
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    90   320.000  1.410
   90    91   553.000  0.945
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   59    62   214.000  1.327
   62    63   570.000  1.229
   62    65   317.000  1.522
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  112.20000
   33    39    40    70.00000  124.00000
   33    39    47    65.00000  117.92700
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    65.00000  137.10300
   39    40    42    80.00000  120.01400
   39    47    43    70.00000  112.02700
   39    47    76    70.00000  112.02700
   39    47    48    35.00000  109.50000
   40    42    43    90.00000  111.18400
   42    40    41    65.00000  121.00000
   42    43    44    35.00000  109.50000
   42    43    45    85.00000  110.90400
   42    43    47    50.00000  109.50000
   43    45    46    35.00000  117.00000
   43    45    49    70.00000  124.00000
   43    47    76    58.35000  112.70000
   43    47    48    37.50000  110.70000
   45    43    44    35.00000  109.50000
   45    49    50    70.00000  124.00000
   45    49    52    70.00000  124.00000
   49    45    46    35.00000  120.00000
   49    50    51    35.00000  109.50000
   49    50    56    70.00000  112.02700
   49    50    59    85.00000  110.90400
   49    52    53    35.00000  109.50000
   49    52    54    35.00000  109.50000
   49    52    55    35.00000  109.50000
   50    56    57    37.50000  110.70000
   50    56    58    37.50000  110.70000
   50    56    60    70.00000  112.02700
   50    59    62    83.00000  116.90000
   56    50    51    37.50000  110.70000
   56    60    61    35.00000  117.00000
   56    60    64    70.00000  124.00000
   58    56    57    33.00000  107.80000
   60    56    57    35.00000  109.50000
   60    56    58    35.00000  109.50000
   60    64    69    70.00000  124.00000
   60    64    72    70.00000  124.00000
   64    60    61    35.00000  120.00000
   64    69    70    35.00000  109.50000
   64    69    71    35.00000  109.50000
   64    69    76    70.00000  112.02700
   64    72    73    35.00000  109.50000
   64    72    74    35.00000  109.50000
   64    72    75    35.00000  109.50000
   69    76    77    37.50000  110.70000
   69    76    47    58.35000  112.70000
   69    76    78    50.00000  109.50000
   71    69    70    33.00000  107.80000
   76    69    70    37.50000  110.70000
   76    69    71    37.50000  110.70000
   76    47    48    37.50000  110.70000
   76    78    79    83.00000  116.90000
   47    39    40    70.00000  124.00000
   47    43    44    37.50000  110.70000
   47    43    45    70.00000  112.02700
   47    76    77    37.50000  110.70000
   78    76    77    35.00000  109.50000
   78    76    47    50.00000  109.50000
   78    79    80    83.00000  123.40000
   78    79    81    90.00000  111.29400
   79    81    82    65.00000  118.96000
   79    81    84    65.00000  116.34900
   81    79    80    80.00000  123.72100
   81    82    83    35.00000  120.00000
   81    82    87    70.00000  124.00000
   81    84    85    35.00000  109.50000
   81    84    86    35.00000  109.50000
   81    84    90    90.00000  110.39200
   82    87    88    35.00000  109.50000
   82    87    89    35.00000  109.50000
   82    87    92    90.00000  110.39200
   87    82    83    35.00000  117.00000
   87    92    93    55.00000  108.50000
   89    87    88    33.00000  107.80000
   92    87    88    35.00000  109.50000
   92    87    89    35.00000  109.50000
   84    81    82    70.00000  124.00000
   84    90    91    55.00000  108.50000
   86    84    85    33.00000  107.80000
   90    84    85    35.00000  109.50000
   90    84    86    35.00000  109.50000
   72    64    69    65.00000  117.92700
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   59    50    51    35.00000  109.50000
   59    50    56    50.00000  109.50000
   59    62    63    83.00000  123.40000
   59    62    65    81.00000  111.40000
   62    65    66    35.00000  109.50000
   62    65    67    35.00000  109.50000
   62    65    68    35.00000  109.50000
   65    62    63    80.00000  120.40000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   52    49    50    65.00000  117.92700
   54    52    53    33.00000  107.80000
   55    52    53    33.00000  107.80000
   55    52    54    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
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    36    37   0.00000  1.0 1.0
   27    30    36    38   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    35   0.32350  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    39    40   0.42700  1.0 1.0
   29    33    39    40  -0.70350 -1.0 2.0
   29    33    39    40  -0.43150  1.0 3.0
   29    33    39    47   0.30250  1.0 1.0
   29    33    39    47  -0.14950 -1.0 2.0
   29    33    39    47   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    42   7.00000 -1.0 2.0
   33    39    47    43   0.46850  1.0 1.0
   33    39    47    43   0.08550 -1.0 2.0
   33    39    47    43   0.09800  1.0 3.0
   33    39    47    76   0.46850  1.0 1.0
   33    39    47    76   0.08550 -1.0 2.0
   33    39    47    76   0.09800  1.0 3.0
   33    39    47    48   0.34800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    47   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    47   0.34800  1.0 3.0
   39    40   -42    43  -2.26850  1.0 1.0
   39    40   -42    43   3.39050 -1.0 2.0
   40    39   -47    43   0.09850  1.0 1.0
   40    39   -47    43   0.15250 -1.0 2.0
   40    39   -47    43  -0.50650  1.0 3.0
   40    39    47    76   0.09850  1.0 1.0
   40    39    47    76   0.15250 -1.0 2.0
   40    39    47    76  -0.50650  1.0 3.0
   40    39    47    48   0.00000  1.0 1.0
   40    42    43    44   0.08050  1.0 3.0
   40    42    43    45  -0.48150  1.0 1.0
   40    42    43    45   0.09250 -1.0 2.0
   40    42    43    45  -0.12850  1.0 3.0
   40    42   -43    47  -0.46850  1.0 1.0
   40    42   -43    47   0.09300 -1.0 2.0
   40    42   -43    47  -0.12850  1.0 3.0
   41    40    42    43   2.00000 -1.0 2.0
   42    43    45    46   0.00000  1.0 1.0
   42    43    45    49   0.39000  1.0 1.0
   42    43    45    49  -0.05800 -1.0 2.0
   42    43    45    49  -0.55150  1.0 3.0
   42    43   -47    39   0.61850  1.0 1.0
   42    43   -47    39  -0.22750 -1.0 2.0
   42    43   -47    39   0.15300  1.0 3.0
   42    43    47    76   0.62750  1.0 1.0
   42    43    47    76  -0.30950 -1.0 2.0
   42    43    47    76   0.27300  1.0 3.0
   42    43    47    48   0.23400  1.0 3.0
   43    45    49    50   7.00000 -1.0 2.0
   43    45    49    52   7.00000 -1.0 2.0
   44    43    45    46   0.33100  1.0 3.0
   44    43    45    49   0.00000  1.0 1.0
   44    43    47    39   0.15000  1.0 3.0
   44    43    47    76   0.15000  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   45    43    47    39   0.31000  1.0 1.0
   45    43    47    39   0.14700 -1.0 2.0
   45    43    47    39   0.07550  1.0 3.0
   45    43    47    76   0.34400  1.0 1.0
   45    43    47    76   0.09450 -1.0 2.0
   45    43    47    76   0.11100  1.0 3.0
   45    43    47    48   0.15000  1.0 3.0
   45    49    50    51   0.00000  1.0 1.0
   45    49    50    56   0.09850  1.0 1.0
   45    49    50    56   0.15250 -1.0 2.0
   45    49    50    56  -0.50650  1.0 3.0
   45    49    50    59   0.39000  1.0 1.0
   45    49    50    59  -0.05800 -1.0 2.0
   45    49    50    59  -0.55150  1.0 3.0
   45    49    52    53   0.00000  1.0 1.0
   45    49    52    54   0.00000  1.0 1.0
   45    49    52    55   0.00000  1.0 1.0
   46    45    49    50   7.00000 -1.0 2.0
   46    45    49    52   7.00000 -1.0 2.0
   49    50    56    57   0.15000  1.0 3.0
   49    50    56    58   0.15000  1.0 3.0
   49    50    56    60   0.31000  1.0 1.0
   49    50    56    60   0.14700 -1.0 2.0
   49    50    56    60   0.07550  1.0 3.0
   49    50    59    62  -0.82050  1.0 1.0
   49    50    59    62   0.00600 -1.0 2.0
   49    50    59    62   0.04400  1.0 3.0
   50    49    52    53   0.34800  1.0 3.0
   50    49    52    54   0.34800  1.0 3.0
   50    49    52    55   0.34800  1.0 3.0
   50    56    60    61   0.00000  1.0 1.0
   50    56    60    64   0.09850  1.0 1.0
   50    56    60    64   0.15250 -1.0 2.0
   50    56    60    64  -0.50650  1.0 3.0
   50    59    62    63   3.00000 -1.0 2.0
   50    59    62    65   1.63150  1.0 1.0
   50    59    62    65   2.92000 -1.0 2.0
   51    50    56    57   0.15000  1.0 3.0
   51    50    56    58   0.15000  1.0 3.0
   51    50    56    60   0.15000  1.0 3.0
   51    50    59    62   0.08050  1.0 3.0
   56    50    59    62  -0.25900  1.0 1.0
   56    50    59    62  -0.47000 -1.0 2.0
   56    50    59    62   0.11750  1.0 3.0
   56    60    64    69   7.00000 -1.0 2.0
   56    60    64    72   7.00000 -1.0 2.0
   57    56    60    61   0.33100  1.0 3.0
   57    56    60    64   0.00000  1.0 1.0
   58    56    60    61   0.33100  1.0 3.0
   58    56    60    64   0.00000  1.0 1.0
   60    64    69    70   0.00000  1.0 1.0
   60    64    69    71   0.00000  1.0 1.0
   60    64    69    76   0.09850  1.0 1.0
   60    64    69    76   0.15250 -1.0 2.0
   60    64    69    76  -0.50650  1.0 3.0
   60    64    72    73   0.00000  1.0 1.0
   60    64    72    74   0.00000  1.0 1.0
   60    64    72    75   0.00000  1.0 1.0
   61    60    64    69   7.00000 -1.0 2.0
   61    60    64    72   7.00000 -1.0 2.0
   64    69    76    77   0.15000  1.0 3.0
   64    69    76    47   0.34400  1.0 1.0
   64    69    76    47   0.09450 -1.0 2.0
   64    69    76    47   0.11100  1.0 3.0
   64    69    76    78   0.61850  1.0 1.0
   64    69    76    78  -0.22750 -1.0 2.0
   64    69    76    78   0.15300  1.0 3.0
   69    64    72    73   0.34800  1.0 3.0
   69    64    72    74   0.34800  1.0 3.0
   69    64    72    75   0.34800  1.0 3.0
   69    76    47    39   0.34400  1.0 1.0
   69    76    47    39   0.09450 -1.0 2.0
   69    76    47    39   0.11100  1.0 3.0
   69    76    47    43   0.56750  1.0 1.0
   69    76    47    43  -0.07550 -1.0 2.0
   69    76    47    43   0.20000  1.0 3.0
   69    76    47    48   0.15000  1.0 3.0
   69    76    78    79  -0.25900  1.0 1.0
   69    76    78    79  -0.47000 -1.0 2.0
   69    76    78    79   0.11750  1.0 3.0
   70    69    76    77   0.15000  1.0 3.0
   70    69    76    47   0.15000  1.0 3.0
   70    69    76    78   0.23400  1.0 3.0
   71    69    76    77   0.15000  1.0 3.0
   71    69    76    47   0.15000  1.0 3.0
   71    69    76    78   0.23400  1.0 3.0
   76    78    79    80   3.00000 -1.0 2.0
   76    78    79    81   2.00000 -1.0 2.0
   77    76    47    39   0.15000  1.0 3.0
   77    76    47    43   0.15000  1.0 3.0
   77    76    47    48   0.15000  1.0 3.0
   77    76    78    79   0.08050  1.0 3.0
   47    39    40    41   7.00000 -1.0 2.0
   47    39   -40    42   7.00000 -1.0 2.0
   47    43    45    46   0.00000  1.0 1.0
   47    43    45    49   0.09850  1.0 1.0
   47    43    45    49   0.15250 -1.0 2.0
   47    43    45    49  -0.50650  1.0 3.0
   47    76    78    79  -0.25900  1.0 1.0
   47    76    78    79  -0.47000 -1.0 2.0
   47    76    78    79   0.11750  1.0 3.0
   78    76    47    39   0.61850  1.0 1.0
   78    76    47    39  -0.22750 -1.0 2.0
   78    76    47    39   0.15300  1.0 3.0
   78    76    47    43   0.62750  1.0 1.0
   78    76    47    43  -0.30950 -1.0 2.0
   78    76    47    43   0.27300  1.0 3.0
   78    76    47    48   0.23400  1.0 3.0
   78    79    81    82  -0.56150  1.0 1.0
   78    79    81    82   2.19150 -1.0 2.0
   78    79    81    84  -0.15000  1.0 1.0
   78    79    81    84   0.89550 -1.0 2.0
   78    79    81    84  -0.06900  1.0 3.0
   79    81    82    83   7.00000 -1.0 2.0
   79    81    82    87   7.00000 -1.0 2.0
   79    81    84    85   0.15000  1.0 3.0
   79    81    84    86   0.15000  1.0 3.0
   79    81    84    90   0.09700  1.0 1.0
   79    81    84    90   0.15600 -1.0 2.0
   79    81    84    90  -0.50800  1.0 3.0
   80    79    81    82   1.00000 -1.0 2.0
   80    79    81    84  -0.64400  1.0 1.0
   80    79    81    84   0.26850 -1.0 2.0
   81    82    87    88   0.00000  1.0 1.0
   81    82    87    89   0.00000  1.0 1.0
   81    82    87    92   0.67800  1.0 1.0
   81    82    87    92   0.47050 -1.0 2.0
   81    82    87    92  -0.62500  1.0 3.0
   81    84    90    91  -0.07800  1.0 1.0
   81    84    90    91  -0.21500 -1.0 2.0
   81    84    90    91  -0.03150  1.0 3.0
   82    81    84    85   0.00000  1.0 1.0
   82    81    84    86   0.00000  1.0 1.0
   82    81    84    90   0.67800  1.0 1.0
   82    81    84    90   0.47050 -1.0 2.0
   82    81    84    90  -0.62500  1.0 3.0
   82    87    92    93  -0.07800  1.0 1.0
   82    87    92    93  -0.21500 -1.0 2.0
   82    87    92    93  -0.03150  1.0 3.0
   83    82    87    88   0.33100  1.0 3.0
   83    82    87    89   0.33100  1.0 3.0
   83    82    87    92   0.00000  1.0 1.0
   88    87    92    93   0.19450  1.0 3.0
   89    87    92    93   0.19450  1.0 3.0
   84    81    82    83   7.00000 -1.0 2.0
   84    81    82    87   7.00000 -1.0 2.0
   85    84    90    91   0.19450  1.0 3.0
   86    84    90    91   0.19450  1.0 3.0
   72    64    69    70   0.34800  1.0 3.0
   72    64    69    71   0.34800  1.0 3.0
   72    64    69    76   0.46850  1.0 1.0
   72    64    69    76   0.08550 -1.0 2.0
   72    64    69    76   0.09800  1.0 3.0
   59    50    56    57   0.23400  1.0 3.0
   59    50    56    58   0.23400  1.0 3.0
   59    50    56    60   0.61850  1.0 1.0
   59    50    56    60  -0.22750 -1.0 2.0
   59    50    56    60   0.15300  1.0 3.0
   59    62    65    66   0.00000  1.0 1.0
   59    62    65    67   0.00000  1.0 1.0
   59    62    65    68   0.00000  1.0 1.0
   63    62    65    66   0.00000  1.0 1.0
   63    62    65    67   0.00000  1.0 1.0
   63    62    65    68   0.00000  1.0 1.0
   52    49    50    51   0.34800  1.0 3.0
   52    49    50    56   0.46850  1.0 1.0
   52    49    50    56   0.08550 -1.0 2.0
   52    49    50    56   0.09800  1.0 3.0
   52    49    50    59   0.09700  1.0 1.0
   52    49    50    59   0.15600 -1.0 2.0
   52    49    50    59  -0.50800  1.0 3.0
IPHI
    8     5     7     9  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    36    38  10.50000 -1.0 2.0
   33    47    39    40   1.10000 -1.0 2.0
   41    42    40    39   1.10000 -1.0 2.0
   43    46    45    49   1.10000 -1.0 2.0
   50    52    49    45   1.10000 -1.0 2.0
   56    61    60    64   1.10000 -1.0 2.0
   69    72    64    60   1.10000 -1.0 2.0
   78    81    79    80  10.50000 -1.0 2.0
   79    84    81    82  15.00000 -1.0 2.0
   87    83    82    81  15.00000 -1.0 2.0
   59    65    62    63  10.50000 -1.0 2.0
END
