* LIGAND DATABASE FILE (OPLS2005)
*
001      76    78    146    240     442
    1     0 S   NP   _N1_     1    29.06676    93.05449   -20.30407
    2     1 S   H    _HN1     2     1.02936    41.36632    95.06405
    3     1 S   H    _H1_     3     1.02793    71.06655  -113.77638
    4     1 S   H    _H2_     4     1.02875   101.43520    -8.31170
    5     1 S   CT   _CA1     5     1.50372   143.33329   144.53999
    6     5 S   HC   _HA1     6     1.09674   104.82616    30.17053
    7     5 S   CO3  _C1_     7     1.54545   110.72814   -86.62322
    8     7 S   O2Z  _O11     8     1.26147   116.56710  -105.59213
    9     7 S   O2Z  _O12     9     1.26495   113.82759    72.63030
   10     5 S   CT   _CB1    10     1.53092   107.14961   146.44492
   11    10 S   HC   HB11    11     1.09823   110.31987   -43.20714
   12    10 S   HC   HB12    12     1.09779   109.93139    73.34129
   13    10 S   CT   _CG1    13     1.53165   112.15318  -163.75766
   14    13 S   HC   HG11    14     1.09392   110.61863   -44.16954
   15    13 S   HC   HG12    15     1.09613   110.05804    74.38803
   16    13 S   C    _CD1    16     1.51745   111.74142  -165.41068
   17    16 S   O    _OE1    17     1.22796   122.86556   -17.76684
   18    16 S   N    _N2_    18     1.38635   112.24979   162.71804
   19    18 S   H    _HN2    19     1.01623   119.44955     3.55611
   20    18 S   CT1  _CA2    20     1.46245   122.96207  -174.11191
   21    20 S   HC   _HA2    21     1.09735   109.10273     1.86299
   22    20 S   C    _C2_    22     1.53361   109.44789  -114.24756
   23    22 S   O    _O2_    23     1.23070   121.96053  -147.08562
   24    20 S   CT   _CB2    32     1.53660   111.59376   122.86927
   25    24 S   HC   HB21    33     1.09085   109.95798    69.27767
   26    24 S   HC   HB22    34     1.09590   109.73356  -173.87004
   27    22 S   N    _N3_    24     1.38413   113.74302    40.29134
   28    27 S   H    _HN3    25     1.01487   119.01351    -0.22985
   29    24 S   S    _SG2    35     1.82938   111.50640   -55.01908
   30    27 S   CT   _CA3    26     1.45444   123.35011   175.45852
   31    30 S   HC   HA31    27     1.09530   109.16073    26.27822
   32    30 S   HC   HA32    28     1.09497   107.14505   143.22711
   33    29 S   CT   _C11    36     1.90144   103.19157   138.80839
   34    30 S   CO3  _C3_    29     1.52912   113.13979   -97.17147
   35    34 S   O2Z  _O31    30     1.26400   115.39054   -46.05232
   36    34 S   O2Z  _O32    31     1.26359   115.00554   134.91696
   37    33 S   CT   _C10    37     1.57609   110.28021  -179.19085
   38    37 S   HC   _H7_    38     1.10189   107.43550  -177.79203
   39    37 S   CT   _C9_    39     1.52151   111.19246   -61.99171
   40    39 S   HC   _H6_    40     1.09807   110.59545    61.67077
   41    37 S   CT   _C14    63     1.55371   106.20972    70.55265
   42    39 S   CT   _C8_    41     1.52106   107.72570   -61.52244
   43    42 S   HC   _H5_    42     1.10035   110.26363   -56.55024
   44    41 S   CT   _C13    64     1.56272   103.17366    25.69271
   45    44 S   Cl   Cl1_    65     1.78488   115.72732   126.68745
   46    44 S   HC   _H9_    66     1.09290   110.87420  -114.28703
   47    41 S   CT   _C15    71     1.52972   111.48924   151.50965
   48    47 S   HC   _H15    72     1.09597   111.05009   179.51665
   49    47 S   HC   _H16    73     1.09523   110.90520    62.45591
   50    47 S   HC   _H17    74     1.09457   112.18588   -58.41749
   51    41 S   OH   _O33    75     1.42933   110.24065   -90.57584
   52    51 S   HO   _H18    76     0.97683   107.79285   168.26698
   53    42 S   CM   _C17    43     1.48278    97.49132  -166.37818
   54    42 S   CT   _C7_    50     1.52459   111.26074    63.62688
   55    54 S   HC   _H13    51     1.09709   109.64844    60.92675
   56    54 S   HC   _H14    52     1.09433   110.55317   175.78016
   57    33 S   CT   _C12    67     1.55092   111.13633   -73.37782
   58    57 S   HC   _H8_    68     1.09745   110.24049   176.76893
   59    53 S   CO4  _C16    44     1.49062   105.89907    33.70664
   60    59 S   O    _O36    45     1.21695   127.11265   164.65710
   61    53 S   CM   _C18    47     1.33348   130.70946  -144.67202
   62    61 S   HC   _H20    48     1.08457   121.03985    -1.03211
   63    61 S   HC   _H21    49     1.08514   121.45060   179.05106
   64    33 S   CT   _C6_    53     1.58039   107.53119    60.36989
   65    64 S   HC   _H4_    54     1.09713   108.59840   -47.01661
   66    57 S   OH   _O34    69     1.41276   115.26668    55.44155
   67    66 S   HO   _H19    70     0.97436   106.61632    70.16937
   68    39 S   OS   _O35    46     1.42817   116.08558  -176.98611
   69    64 S   CT   _C5_    55     1.55587   113.42988  -162.86398
   70    69 S   HC   _H3_    56     1.09424   110.95988   -48.35002
   71    69 S   CT   _C4_    57     1.52643   114.58692  -171.98830
   72    71 S   HC   _H10    58     1.09542   110.91952   -52.18781
   73    71 S   HC   _H11    59     1.09588   110.58303  -170.21329
   74    71 S   HC   _H12    60     1.09335   111.91514    69.88514
   75    69 S   OH   _O37    61     1.43216   107.85963    69.27351
   76    75 S   HO   _H22    62     0.97298   107.64348  -176.47019
  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  13   5   4   3
  25   2   1   1  25  10  17   7  15  14   8  13   6   5   6   3
   2   1   2   1  10  12   4   3   6   3   5   2   3   1   1  10
   4   1   1   1   7   6   5   3   2   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    64    57    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    54    64    65    69    41    44    57    58    66  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    42    68    54    55    56    64    65    69    70    71    75    41    44    45    46    57    58    66    67    47    51  
   35    36  
   36  
    0  
   38    39    40    42    43    53    59    68    54    64    65    69    41    44    45    46    57    58    66    47    48    49    50    51    52  
   39    40    42    68    64    41    44    57    47    51  
   40    42    43    53    59    60    68    61    54    55    56    64    41    44    57    47    51  
   42    43    53    59    68    54    41  
   44    45    46    57    58    66    47    48    49    50    51    52    42    64    68  
   43    53    59    60    68    61    62    63    54    55    56    64    65    69  
   53    59    68    61    54    55    56    64  
   45    46    57    58    66    67    47    48    49    50    51    52    64  
   46    57    58    66    47    51  
   57    58    66    47    51  
   48    49    50    51    52    57  
   49    50    51  
   50    51  
   51  
   52    57  
    0  
   59    60    68    61    62    63    54    55    56    64  
   55    56    64    65    69    70    71    75    57    59    61    68  
   56    64    65    69  
   64    65    69  
   58    66    67    64    65    69  
   66    67    64  
   60    68    61    62    63  
   68    61  
   62    63    68  
   63  
    0  
   65    69    70    71    72    73    74    75    76    66  
   69    70    71    75  
   67  
    0  
    0  
   70    71    72    73    74    75    76  
   71    72    73    74    75    76  
   72    73    74    75    76  
   73    74    75  
   74    75  
   75  
   76  
    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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   41   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660   0.097000   1.9750   1.7500   0.005000000  -0.741685710
   45   3.4000   0.3000  -0.200000   2.1950   1.9500   0.001000000   0.320982824
   46   2.5000   0.0300   0.103000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   54   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   61   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   67   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   68   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   69   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   76   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   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    37   268.000  1.529
   33    64   268.000  1.529
   33    57   268.000  1.529
   37    38   340.000  1.090
   37    39   268.000  1.529
   37    41   268.000  1.529
   39    40   340.000  1.090
   39    42   268.000  1.529
   39    68   320.000  1.410
   42    43   340.000  1.090
   42    53   317.000  1.510
   42    54   268.000  1.529
   53    59   320.000  1.462
   53    61   549.000  1.340
   59    60   570.000  1.229
   59    68   214.000  1.327
   61    62   340.000  1.080
   61    63   340.000  1.080
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    64   268.000  1.529
   64    65   340.000  1.090
   64    69   268.000  1.529
   69    70   340.000  1.090
   69    71   268.000  1.529
   69    75   320.000  1.410
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    74   340.000  1.090
   75    76   553.000  0.945
   41    44   268.000  1.529
   41    47   268.000  1.529
   41    51   320.000  1.410
   44    45   245.000  1.781
   44    46   340.000  1.090
   44    57   268.000  1.529
   57    58   340.000  1.090
   57    66   320.000  1.410
   66    67   553.000  0.945
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   340.000  1.090
   51    52   553.000  0.945
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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    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    37    75.00000  111.63000
   29    33    64    75.00000  111.63000
   29    33    57    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    39    58.35000  112.70000
   33    37    41    58.35000  112.70000
   33    64    54    58.35000  112.70000
   33    64    65    37.50000  110.70000
   33    64    69    58.35000  112.70000
   33    57    44    58.35000  112.70000
   33    57    58    37.50000  110.70000
   33    57    66    50.00000  109.50000
   37    39    40    37.50000  110.70000
   37    39    42    58.35000  112.70000
   37    39    68    50.00000  109.50000
   37    41    44    58.35000  112.70000
   37    41    47    58.35000  112.70000
   37    41    51    50.00000  109.50000
   39    37    38    37.50000  110.70000
   39    42    43    37.50000  110.70000
   39    42    53    70.00000  112.02700
   39    42    54    58.35000  112.70000
   39    68    59    83.00000  116.90000
   42    39    40    37.50000  110.70000
   42    53    59    65.00000  116.34900
   42    53    61    70.00000  124.00000
   42    54    55    37.50000  110.70000
   42    54    56    37.50000  110.70000
   42    54    64    58.35000  112.70000
   53    42    43    35.00000  109.50000
   53    59    60    80.00000  123.72100
   53    59    68    90.00000  111.29400
   53    61    62    35.00000  120.00000
   53    61    63    35.00000  120.00000
   68    39    40    35.00000  109.50000
   68    39    42    50.00000  109.50000
   68    59    60    83.00000  123.40000
   61    53    59    65.00000  118.96000
   63    61    62    35.00000  117.00000
   54    42    43    37.50000  110.70000
   54    42    53    70.00000  112.02700
   54    64    65    37.50000  110.70000
   54    64    69    58.35000  112.70000
   56    54    55    33.00000  107.80000
   64    33    37    58.35000  112.70000
   64    54    55    37.50000  110.70000
   64    54    56    37.50000  110.70000
   64    69    70    37.50000  110.70000
   64    69    71    58.35000  112.70000
   64    69    75    50.00000  109.50000
   69    64    65    37.50000  110.70000
   69    71    72    37.50000  110.70000
   69    71    73    37.50000  110.70000
   69    71    74    37.50000  110.70000
   69    75    76    55.00000  108.50000
   71    69    70    37.50000  110.70000
   73    71    72    33.00000  107.80000
   74    71    72    33.00000  107.80000
   74    71    73    33.00000  107.80000
   75    69    70    35.00000  109.50000
   75    69    71    50.00000  109.50000
   41    37    38    37.50000  110.70000
   41    37    39    58.35000  112.70000
   41    44    45    69.00000  109.80000
   41    44    46    37.50000  110.70000
   41    44    57    58.35000  112.70000
   41    47    48    37.50000  110.70000
   41    47    49    37.50000  110.70000
   41    47    50    37.50000  110.70000
   41    51    52    55.00000  108.50000
   44    57    58    37.50000  110.70000
   44    57    66    50.00000  109.50000
   46    44    45    51.00000  107.60000
   57    33    37    58.35000  112.70000
   57    33    64    58.35000  112.70000
   57    44    45    69.00000  109.80000
   57    44    46    37.50000  110.70000
   57    66    67    55.00000  108.50000
   66    57    58    35.00000  109.50000
   47    41    44    58.35000  112.70000
   49    47    48    33.00000  107.80000
   50    47    48    33.00000  107.80000
   50    47    49    33.00000  107.80000
   51    41    44    50.00000  109.50000
   51    41    47    50.00000  109.50000
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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    64   0.01700  1.0 1.0
   24    29    33    64  -0.23550 -1.0 2.0
   24    29    33    64   0.21350  1.0 3.0
   24    29    33    57   0.01700  1.0 1.0
   24    29    33    57  -0.23550 -1.0 2.0
   24    29    33    57   0.21350  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    37    38   0.15000  1.0 3.0
   29    33    37    39   0.44750  1.0 1.0
   29    33    37    39  -0.17800 -1.0 2.0
   29    33    37    39   0.20200  1.0 3.0
   29    33    37    41   0.44750  1.0 1.0
   29    33    37    41  -0.17800 -1.0 2.0
   29    33    37    41   0.20200  1.0 3.0
   29    33    64    54   0.44750  1.0 1.0
   29    33    64    54  -0.17800 -1.0 2.0
   29    33    64    54   0.20200  1.0 3.0
   29    33    64    65   0.15000  1.0 3.0
   29    33    64    69   0.44750  1.0 1.0
   29    33    64    69  -0.17800 -1.0 2.0
   29    33    64    69   0.20200  1.0 3.0
   29    33    57    44   0.44750  1.0 1.0
   29    33    57    44  -0.17800 -1.0 2.0
   29    33    57    44   0.20200  1.0 3.0
   29    33    57    58   0.15000  1.0 3.0
   29    33    57    66   0.56750  1.0 1.0
   29    33    57    66  -0.07550 -1.0 2.0
   29    33    57    66   0.20000  1.0 3.0
   33    37    39    40   0.15000  1.0 3.0
   33    37    39    42   0.56750  1.0 1.0
   33    37    39    42  -0.07550 -1.0 2.0
   33    37    39    42   0.20000  1.0 3.0
   33    37    39    68   0.62750  1.0 1.0
   33    37    39    68  -0.30950 -1.0 2.0
   33    37    39    68   0.27300  1.0 3.0
   33    37   -41    44   0.56750  1.0 1.0
   33    37   -41    44  -0.07550 -1.0 2.0
   33    37   -41    44   0.20000  1.0 3.0
   33    37    41    47   0.56750  1.0 1.0
   33    37    41    47  -0.07550 -1.0 2.0
   33    37    41    47   0.20000  1.0 3.0
   33    37    41    51   0.86500  1.0 1.0
   33    37    41    51  -0.17500 -1.0 2.0
   33    37    41    51   0.20800  1.0 3.0
   33    64    69    70   0.15000  1.0 3.0
   33    64    69    71   0.56750  1.0 1.0
   33    64    69    71  -0.07550 -1.0 2.0
   33    64    69    71   0.20000  1.0 3.0
   33    64    69    75   0.86500  1.0 1.0
   33    64    69    75  -0.17500 -1.0 2.0
   33    64    69    75   0.20800  1.0 3.0
   33    57    66    67  -0.11600  1.0 1.0
   33    57    66    67  -0.09450 -1.0 2.0
   33    57    66    67   0.21250  1.0 3.0
   37    33    64    54   0.56750  1.0 1.0
   37    33    64    54  -0.07550 -1.0 2.0
   37    33    64    54   0.20000  1.0 3.0
   37    33    64    65   0.15000  1.0 3.0
   37    33    64    69   0.56750  1.0 1.0
   37    33    64    69  -0.07550 -1.0 2.0
   37    33    64    69   0.20000  1.0 3.0
   37    33   -57    44   0.56750  1.0 1.0
   37    33   -57    44  -0.07550 -1.0 2.0
   37    33   -57    44   0.20000  1.0 3.0
   37    33    57    58   0.15000  1.0 3.0
   37    33    57    66   0.86500  1.0 1.0
   37    33    57    66  -0.17500 -1.0 2.0
   37    33    57    66   0.20800  1.0 3.0
   37    39    42    43   0.15000  1.0 3.0
   37    39    42    53   0.34400  1.0 1.0
   37    39    42    53   0.09450 -1.0 2.0
   37    39    42    53   0.11100  1.0 3.0
   37    39   -42    54   0.56750  1.0 1.0
   37    39   -42    54  -0.07550 -1.0 2.0
   37    39   -42    54   0.20000  1.0 3.0
   37    39    68    59  -0.25900  1.0 1.0
   37    39    68    59  -0.47000 -1.0 2.0
   37    39    68    59   0.11750  1.0 3.0
   37    41    44    45   0.35600  1.0 1.0
   37    41    44    45  -0.14650 -1.0 2.0
   37    41    44    45   0.33350  1.0 3.0
   37    41    44    46   0.15000  1.0 3.0
   37    41   -44    57   0.56750  1.0 1.0
   37    41   -44    57  -0.07550 -1.0 2.0
   37    41   -44    57   0.20000  1.0 3.0
   37    41    47    48   0.15000  1.0 3.0
   37    41    47    49   0.15000  1.0 3.0
   37    41    47    50   0.15000  1.0 3.0
   37    41    51    52  -0.11600  1.0 1.0
   37    41    51    52  -0.09450 -1.0 2.0
   37    41    51    52   0.21250  1.0 3.0
   38    37    39    40   0.15000  1.0 3.0
   38    37    39    42   0.15000  1.0 3.0
   38    37    39    68   0.23400  1.0 3.0
   38    37    41    44   0.15000  1.0 3.0
   38    37    41    47   0.15000  1.0 3.0
   38    37    41    51   0.23400  1.0 3.0
   39    37    41    44   0.56750  1.0 1.0
   39    37    41    44  -0.07550 -1.0 2.0
   39    37    41    44   0.20000  1.0 3.0
   39    37    41    47   0.56750  1.0 1.0
   39    37    41    47  -0.07550 -1.0 2.0
   39    37    41    47   0.20000  1.0 3.0
   39    37    41    51   0.86500  1.0 1.0
   39    37    41    51  -0.17500 -1.0 2.0
   39    37    41    51   0.20800  1.0 3.0
   39    42   -53    59   0.09700  1.0 1.0
   39    42   -53    59   0.15600 -1.0 2.0
   39    42   -53    59  -0.50800  1.0 3.0
   39    42    53    61   0.09850  1.0 1.0
   39    42    53    61   0.15250 -1.0 2.0
   39    42    53    61  -0.50650  1.0 3.0
   39    42    54    55   0.15000  1.0 3.0
   39    42    54    56   0.15000  1.0 3.0
   39    42    54    64   0.56750  1.0 1.0
   39    42    54    64  -0.07550 -1.0 2.0
   39    42    54    64   0.20000  1.0 3.0
   40    39    42    43   0.15000  1.0 3.0
   40    39    42    53   0.15000  1.0 3.0
   40    39    42    54   0.15000  1.0 3.0
   40    39    68    59   0.08050  1.0 3.0
   42    39   -68    59  -0.25900  1.0 1.0
   42    39   -68    59  -0.47000 -1.0 2.0
   42    39   -68    59   0.11750  1.0 3.0
   42    53    59    60  -0.64400  1.0 1.0
   42    53    59    60   0.26850 -1.0 2.0
   42    53   -59    68  -0.15000  1.0 1.0
   42    53   -59    68   0.89550 -1.0 2.0
   42    53   -59    68  -0.06900  1.0 3.0
   42    53    61    62   7.00000 -1.0 2.0
   42    53    61    63   7.00000 -1.0 2.0
   42    54   -64    33   0.56750  1.0 1.0
   42    54   -64    33  -0.07550 -1.0 2.0
   42    54   -64    33   0.20000  1.0 3.0
   42    54    64    65   0.15000  1.0 3.0
   42    54    64    69   0.56750  1.0 1.0
   42    54    64    69  -0.07550 -1.0 2.0
   42    54    64    69   0.20000  1.0 3.0
   43    42    53    59   0.15000  1.0 3.0
   43    42    53    61   0.00000  1.0 1.0
   43    42    54    55   0.15000  1.0 3.0
   43    42    54    56   0.15000  1.0 3.0
   43    42    54    64   0.15000  1.0 3.0
   53    42    54    55   0.15000  1.0 3.0
   53    42    54    56   0.15000  1.0 3.0
   53    42    54    64   0.34400  1.0 1.0
   53    42    54    64   0.09450 -1.0 2.0
   53    42    54    64   0.11100  1.0 3.0
   53    59   -68    39   2.00000 -1.0 2.0
   59    53    61    62   7.00000 -1.0 2.0
   59    53    61    63   7.00000 -1.0 2.0
   60    59    68    39   3.00000 -1.0 2.0
   68    39    42    43   0.23400  1.0 3.0
   68    39   -42    53   0.61850  1.0 1.0
   68    39   -42    53  -0.22750 -1.0 2.0
   68    39   -42    53   0.15300  1.0 3.0
   68    39    42    54   0.62750  1.0 1.0
   68    39    42    54  -0.30950 -1.0 2.0
   68    39    42    54   0.27300  1.0 3.0
   61    53    59    60   1.00000 -1.0 2.0
   61    53    59    68  -0.56150  1.0 1.0
   61    53    59    68   2.19150 -1.0 2.0
   54    42    53    59   0.09700  1.0 1.0
   54    42    53    59   0.15600 -1.0 2.0
   54    42    53    59  -0.50800  1.0 3.0
   54    42    53    61   0.09850  1.0 1.0
   54    42    53    61   0.15250 -1.0 2.0
   54    42    53    61  -0.50650  1.0 3.0
   54    64    69    70   0.15000  1.0 3.0
   54    64    69    71   0.56750  1.0 1.0
   54    64    69    71  -0.07550 -1.0 2.0
   54    64    69    71   0.20000  1.0 3.0
   54    64    69    75   0.86500  1.0 1.0
   54    64    69    75  -0.17500 -1.0 2.0
   54    64    69    75   0.20800  1.0 3.0
   55    54    64    33   0.15000  1.0 3.0
   55    54    64    65   0.15000  1.0 3.0
   55    54    64    69   0.15000  1.0 3.0
   56    54    64    33   0.15000  1.0 3.0
   56    54    64    65   0.15000  1.0 3.0
   56    54    64    69   0.15000  1.0 3.0
   64    33    37    38   0.15000  1.0 3.0
   64    33   -37    39   0.56750  1.0 1.0
   64    33   -37    39  -0.07550 -1.0 2.0
   64    33   -37    39   0.20000  1.0 3.0
   64    33    37    41   0.56750  1.0 1.0
   64    33    37    41  -0.07550 -1.0 2.0
   64    33    37    41   0.20000  1.0 3.0
   64    33    57    44   0.56750  1.0 1.0
   64    33    57    44  -0.07550 -1.0 2.0
   64    33    57    44   0.20000  1.0 3.0
   64    33    57    58   0.15000  1.0 3.0
   64    33    57    66   0.86500  1.0 1.0
   64    33    57    66  -0.17500 -1.0 2.0
   64    33    57    66   0.20800  1.0 3.0
   64    69    71    72   0.15000  1.0 3.0
   64    69    71    73   0.15000  1.0 3.0
   64    69    71    74   0.15000  1.0 3.0
   64    69    75    76  -0.11600  1.0 1.0
   64    69    75    76  -0.09450 -1.0 2.0
   64    69    75    76   0.21250  1.0 3.0
   65    64    69    70   0.15000  1.0 3.0
   65    64    69    71   0.15000  1.0 3.0
   65    64    69    75   0.23400  1.0 3.0
   70    69    71    72   0.15000  1.0 3.0
   70    69    71    73   0.15000  1.0 3.0
   70    69    71    74   0.15000  1.0 3.0
   70    69    75    76   0.19450  1.0 3.0
   71    69    75    76  -0.11600  1.0 1.0
   71    69    75    76  -0.09450 -1.0 2.0
   71    69    75    76   0.21250  1.0 3.0
   75    69    71    72   0.23400  1.0 3.0
   75    69    71    73   0.23400  1.0 3.0
   75    69    71    74   0.23400  1.0 3.0
   41    37    39    40   0.15000  1.0 3.0
   41    37    39    42   0.56750  1.0 1.0
   41    37    39    42  -0.07550 -1.0 2.0
   41    37    39    42   0.20000  1.0 3.0
   41    37    39    68   0.62750  1.0 1.0
   41    37    39    68  -0.30950 -1.0 2.0
   41    37    39    68   0.27300  1.0 3.0
   41    44   -57    33   0.56750  1.0 1.0
   41    44   -57    33  -0.07550 -1.0 2.0
   41    44   -57    33   0.20000  1.0 3.0
   41    44    57    58   0.15000  1.0 3.0
   41    44    57    66   0.86500  1.0 1.0
   41    44    57    66  -0.17500 -1.0 2.0
   41    44    57    66   0.20800  1.0 3.0
   44    41    47    48   0.15000  1.0 3.0
   44    41    47    49   0.15000  1.0 3.0
   44    41    47    50   0.15000  1.0 3.0
   44    41    51    52  -0.11600  1.0 1.0
   44    41    51    52  -0.09450 -1.0 2.0
   44    41    51    52   0.21250  1.0 3.0
   44    57    66    67  -0.11600  1.0 1.0
   44    57    66    67  -0.09450 -1.0 2.0
   44    57    66    67   0.21250  1.0 3.0
   45    44    57    33   0.35600  1.0 1.0
   45    44    57    33  -0.14650 -1.0 2.0
   45    44    57    33   0.33350  1.0 3.0
   45    44    57    58   0.27000  1.0 3.0
   45    44    57    66   0.56750  1.0 1.0
   45    44    57    66  -0.07550 -1.0 2.0
   45    44    57    66   0.20000  1.0 3.0
   46    44    57    33   0.15000  1.0 3.0
   46    44    57    58   0.15000  1.0 3.0
   46    44    57    66   0.23400  1.0 3.0
   57    33    37    38   0.15000  1.0 3.0
   57    33    37    39   0.56750  1.0 1.0
   57    33    37    39  -0.07550 -1.0 2.0
   57    33    37    39   0.20000  1.0 3.0
   57    33   -37    41   0.56750  1.0 1.0
   57    33   -37    41  -0.07550 -1.0 2.0
   57    33   -37    41   0.20000  1.0 3.0
   57    33    64    54   0.56750  1.0 1.0
   57    33    64    54  -0.07550 -1.0 2.0
   57    33    64    54   0.20000  1.0 3.0
   57    33    64    65   0.15000  1.0 3.0
   57    33    64    69   0.56750  1.0 1.0
   57    33    64    69  -0.07550 -1.0 2.0
   57    33    64    69   0.20000  1.0 3.0
   58    57    66    67   0.19450  1.0 3.0
   47    41    44    45   0.35600  1.0 1.0
   47    41    44    45  -0.14650 -1.0 2.0
   47    41    44    45   0.33350  1.0 3.0
   47    41    44    46   0.15000  1.0 3.0
   47    41    44    57   0.56750  1.0 1.0
   47    41    44    57  -0.07550 -1.0 2.0
   47    41    44    57   0.20000  1.0 3.0
   47    41    51    52  -0.11600  1.0 1.0
   47    41    51    52  -0.09450 -1.0 2.0
   47    41    51    52   0.21250  1.0 3.0
   51    41    44    45   0.56750  1.0 1.0
   51    41    44    45  -0.07550 -1.0 2.0
   51    41    44    45   0.20000  1.0 3.0
   51    41    44    46   0.23400  1.0 3.0
   51    41    44    57   0.86500  1.0 1.0
   51    41    44    57  -0.17500 -1.0 2.0
   51    41    44    57   0.20800  1.0 3.0
   51    41    47    48   0.23400  1.0 3.0
   51    41    47    49   0.23400  1.0 3.0
   51    41    47    50   0.23400  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
   35    30    34    36  10.50000 -1.0 2.0
   42    59    53    61   1.10000 -1.0 2.0
   53    68    59    60  10.50000 -1.0 2.0
   62    63    61    53   1.10000 -1.0 2.0
END
