* LIGAND DATABASE FILE (OPLS2005)
*
001      81    84    163    268     491
    1     0 S   NP   _N1_     1    28.77509    93.79927   -21.62855
    2     1 S   H    _HN1     2     1.02777    93.57124   -80.15136
    3     1 S   H    _H1_     3     1.02957    93.59517    28.48316
    4     1 S   H    _H2_     4     1.02836    24.75351   152.99280
    5     1 S   CT   _CA1     5     1.50137   135.49438   152.68781
    6     5 S   HC   _HA1     6     1.09578   105.21666    59.40109
    7     5 S   CO3  _C1_     7     1.53798   112.23352   -60.74904
    8     7 S   O2Z  _O11     8     1.26366   114.99342   -46.52971
    9     7 S   O2Z  _O12     9     1.26232   114.88380   132.36323
   10     5 S   CT   _CB1    10     1.53072   107.39571   177.21850
   11    10 S   HC   HB11    11     1.09825   109.32739   -50.74310
   12    10 S   HC   HB12    12     1.09820   110.44279    65.80456
   13    10 S   CT   _CG1    13     1.53006   112.66979  -171.83846
   14    13 S   HC   HG11    14     1.09568   110.38902   -63.27838
   15    13 S   HC   HG12    15     1.09645   110.04043    55.91998
   16    13 S   C    _CD1    16     1.51826   112.21479   176.18222
   17    16 S   O    _OE1    17     1.22740   123.22122    -4.01756
   18    16 S   N    _N2_    18     1.38622   111.72733   176.28322
   19    18 S   H    _HN2    19     1.01599   118.99777     0.62150
   20    18 S   CT1  _CA2    20     1.46282   123.34254  -179.12845
   21    20 S   HC   _HA2    21     1.09735   109.38851   -10.33645
   22    20 S   C    _C2_    22     1.53427   108.52696  -126.06461
   23    22 S   O    _O2_    23     1.23024   122.16120  -146.81577
   24    20 S   CT   _CB2    32     1.53542   111.32400   111.68172
   25    24 S   HC   HB21    33     1.09244   109.12149    57.59633
   26    24 S   HC   HB22    34     1.09493   110.19965   175.76876
   27    22 S   N    _N3_    24     1.38482   113.43138    40.58180
   28    27 S   H    _HN3    25     1.01527   118.89211    -0.86366
   29    24 S   S    _SG2    35     1.82938   111.09759   -65.15071
   30    27 S   CT   _CA3    26     1.45458   123.57897   175.17464
   31    30 S   HC   HA31    27     1.09514   109.39242    21.18279
   32    30 S   HC   HA32    28     1.09501   107.08200   138.20513
   33    29 S   CT   _C10    36     1.89704   102.98622   155.86738
   34    30 S   CO3  _C3_    29     1.52915   113.01298  -102.40664
   35    34 S   O2Z  _O31    30     1.26410   115.36757   -45.37141
   36    34 S   O2Z  _O32    31     1.26349   115.00934   135.54283
   37    33 S   CT   _C9_    37     1.54269   107.90653   -67.86176
   38    37 S   HC   _H12    38     1.09580   111.36334   176.25775
   39    37 S   HC   _H13    39     1.09400   112.20517    58.42676
   40    33 S   CT   _C11    71     1.54633   109.55968    52.09449
   41    40 S   HC   _H14    72     1.09629   111.25767   -60.30330
   42    40 S   HC   _H15    73     1.09688   109.91925  -175.36160
   43    37 S   CO4  _C8_    40     1.51366   111.69653   -63.61338
   44    43 S   O    _O33    41     1.23076   121.21057   134.52325
   45    43 S   CT   _C7_    42     1.50975   117.10610   -50.82303
   46    45 S   HC   _H10    43     1.09586   108.68550   166.41871
   47    45 S   HC   _H11    44     1.09458   108.01923   -77.49368
   48    45 S   CT   _C6_    45     1.52915   112.27092    45.52796
   49    48 S   HC   _H8_    46     1.09689   108.03828    76.63608
   50    48 S   HC   _H9_    47     1.09835   107.73196  -169.77511
   51    33 S   CT   _C5_    48     1.58843   109.15185   172.64526
   52    51 S   CM   _C14    49     1.55120   109.24142   -64.34197
   53    51 S   CT   _C4_    78     1.56068   112.62513   178.87430
   54    53 S   HC   _H5_    79     1.09314   112.85098   -61.38731
   55    53 S   HC   _H6_    80     1.09761   110.51727   179.18868
   56    53 S   HC   _H7_    81     1.09339   113.31100    59.60711
   57    52 S   CM   _C15    50     1.35481   123.65703   129.42048
   58    57 S   HC   _H18    51     1.08530   120.76388    -2.82916
   59    52 S   CT   _C13    66     1.54477   115.47055   -52.16300
   60    59 S   HC   _H3_    67     1.09709   107.82824   -71.98401
   61    57 S   CT   _C16    52     1.51359   125.16462   174.50249
   62    61 S   HC   _H19    53     1.09706   108.80563   106.72049
   63    61 S   HC   _H20    54     1.09685   109.13716  -137.70744
   64    59 S   CT   _C12    68     1.53948   113.12202    46.75581
   65    64 S   HC   _H16    69     1.09740   109.23157  -166.02901
   66    64 S   HC   _H17    70     1.09671   110.17606    78.50466
   67    61 S   CT   _C17    55     1.52661   111.17831   -16.16916
   68    67 S   CO4  _C21    56     1.51695   116.46345   158.57302
   69    68 S   O    _O34    57     1.22396   124.62367    42.84448
   70    67 S   CT   _C22    74     1.53944   111.42328   -77.94571
   71    70 S   HC   _H25    75     1.09408   112.64223    57.55673
   72    70 S   HC   _H26    76     1.09679   110.23586   -62.19165
   73    70 S   HC   _H27    77     1.09511   112.29308   179.30959
   74    68 S   CT   _C20    58     1.51861   111.49649  -138.30254
   75    74 S   HC   _H23    59     1.09379   108.81027   116.88124
   76    74 S   HC   _H24    60     1.09204   111.07632  -120.76417
   77    74 S   CT   _C19    61     1.53474   103.06013    -1.09950
   78    77 S   HC   _H21    62     1.09436   111.17157   147.42602
   79    77 S   HC   _H22    63     1.09545   110.90254   -92.76495
   80    67 S   CT   _C18    64     1.53950   106.95876    49.28705
   81    80 S   HC   _H4_    65     1.10473   108.10981    49.82351
  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
  23   2   1   1  15   6   5  13   6   5   8   4   8   5   4  10
   4   3  12  18   5   2   1   1  11   5  14   7  13   5   4   6
   2   1  14  13   6   7   3   2   1   7   5   4   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    51    40    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    43    48    51    52    64    40    41    42    53  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    44    45    48    49    50    51    52    57    59    64    65    66    40    41    42    53    54    55    56  
   35    36  
   36  
    0  
   38    39    43    44    45    46    47    48    51    52    64    40    41    42    53  
   39    43    44    45    51    40  
   43    44    45    51    40  
   41    42    53    43    48    51    52    59    60    64    65    66    80  
   42    51    59    64    65    66  
   51    59    64    65    66  
   44    45    46    47    48    49    50    51  
   45    46    47    48  
   46    47    48    49    50    51    52    53  
   47    48    49    50    51  
   48    49    50    51  
   49    50    51    52    57    59    53    54    55    56  
   50    51    52    53  
   51    52    53  
   52    57    58    61    80    59    60    64    53    54    55    56  
   57    58    61    62    63    67    77    80    81    59    60    64    65    66    53    54    55    56  
   54    55    56    57    59  
   55    56  
   56  
    0  
   58    61    62    63    67    68    80    59    60    64    70  
   61    62    63    67    59  
   60    64    65    66    70    61    67    68    74    77    78    79    80    81  
   64    65    66    67    77    80    81  
   62    63    67    68    69    74    77    80    81    70    71    72    73  
   63    67    68    80    70  
   67    68    80    70  
   65    66    67    77    80    81  
   66    80  
   80  
   68    69    74    75    76    77    78    79    80    81    70    71    72    73  
   69    74    75    76    77    78    79    80    81    70    71    72    73  
   74    75    76    77    80    70  
   71    72    73    74    77    80    81  
   72    73    80  
   73    80  
   80  
   75    76    77    78    79    80    81  
   76    77    78    79    80  
   77    78    79    80  
   78    79    80    81  
   79    80    81  
   80    81  
   81  
    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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   52   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   53   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   58   2.4200   0.0300   0.115000   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   68   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   76   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   77   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   81   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    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    51   268.000  1.529
   33    40   268.000  1.529
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    43   317.000  1.522
   43    44   570.000  1.229
   43    45   317.000  1.522
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   268.000  1.529
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    51   268.000  1.529
   51    52   317.000  1.510
   51    53   268.000  1.529
   52    57   549.000  1.340
   52    59   317.000  1.510
   57    58   340.000  1.080
   57    61   317.000  1.510
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    67   268.000  1.529
   67    68   317.000  1.522
   67    80   268.000  1.529
   67    70   268.000  1.529
   68    69   570.000  1.229
   68    74   317.000  1.522
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   268.000  1.529
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   268.000  1.529
   80    81   340.000  1.090
   80    59   268.000  1.529
   59    60   340.000  1.090
   59    64   268.000  1.529
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    40   268.000  1.529
   40    41   340.000  1.090
   40    42   340.000  1.090
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   340.000  1.090
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    56   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    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    51    75.00000  111.63000
   29    33    40    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    43    63.00000  111.10000
   33    51    48    58.35000  112.70000
   33    51    52    70.00000  112.02700
   33    51    53    58.35000  112.70000
   33    40    64    58.35000  112.70000
   33    40    41    37.50000  110.70000
   33    40    42    37.50000  110.70000
   37    43    44    80.00000  120.40000
   37    43    45    70.00000  116.00000
   39    37    38    33.00000  107.80000
   43    37    38    35.00000  109.50000
   43    37    39    35.00000  109.50000
   43    45    46    35.00000  109.50000
   43    45    47    35.00000  109.50000
   43    45    48    63.00000  111.10000
   45    43    44    80.00000  120.40000
   45    48    49    37.50000  110.70000
   45    48    50    37.50000  110.70000
   45    48    51    58.35000  112.70000
   47    45    46    33.00000  107.80000
   48    45    46    37.50000  110.70000
   48    45    47    37.50000  110.70000
   48    51    52    70.00000  112.02700
   48    51    53    58.35000  112.70000
   50    48    49    33.00000  107.80000
   51    33    37    58.35000  112.70000
   51    48    49    37.50000  110.70000
   51    48    50    37.50000  110.70000
   51    52    57    70.00000  124.00000
   51    52    59    65.00000  117.92700
   51    53    54    37.50000  110.70000
   51    53    55    37.50000  110.70000
   51    53    56    37.50000  110.70000
   52    57    58    35.00000  120.00000
   52    57    61    70.00000  124.00000
   52    59    80    70.00000  112.02700
   52    59    60    35.00000  109.50000
   52    59    64    70.00000  112.02700
   57    61    62    35.00000  109.50000
   57    61    63    35.00000  109.50000
   57    61    67    70.00000  112.02700
   61    57    58    35.00000  117.00000
   61    67    68    63.00000  111.10000
   61    67    80    58.35000  112.70000
   61    67    70    58.35000  112.70000
   63    61    62    33.00000  107.80000
   67    61    62    37.50000  110.70000
   67    61    63    37.50000  110.70000
   67    68    69    80.00000  120.40000
   67    68    74    70.00000  116.00000
   67    80    77    58.35000  112.70000
   67    80    81    37.50000  110.70000
   67    80    59    58.35000  112.70000
   67    70    71    37.50000  110.70000
   67    70    72    37.50000  110.70000
   67    70    73    37.50000  110.70000
   68    74    75    35.00000  109.50000
   68    74    76    35.00000  109.50000
   68    74    77    63.00000  111.10000
   74    68    69    80.00000  120.40000
   74    77    78    37.50000  110.70000
   74    77    79    37.50000  110.70000
   74    77    80    58.35000  112.70000
   76    74    75    33.00000  107.80000
   77    74    75    37.50000  110.70000
   77    74    76    37.50000  110.70000
   77    80    81    37.50000  110.70000
   77    80    59    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    67    68    63.00000  111.10000
   80    77    78    37.50000  110.70000
   80    77    79    37.50000  110.70000
   80    59    60    37.50000  110.70000
   80    59    64    58.35000  112.70000
   59    52    57    70.00000  124.00000
   59    80    81    37.50000  110.70000
   59    64    65    37.50000  110.70000
   59    64    66    37.50000  110.70000
   59    64    40    58.35000  112.70000
   64    59    60    37.50000  110.70000
   64    40    41    37.50000  110.70000
   64    40    42    37.50000  110.70000
   66    64    65    33.00000  107.80000
   40    33    37    58.35000  112.70000
   40    33    51    58.35000  112.70000
   40    64    65    37.50000  110.70000
   40    64    66    37.50000  110.70000
   42    40    41    33.00000  107.80000
   70    67    68    63.00000  111.10000
   70    67    80    58.35000  112.70000
   72    70    71    33.00000  107.80000
   73    70    71    33.00000  107.80000
   73    70    72    33.00000  107.80000
   53    51    52    70.00000  112.02700
   55    53    54    33.00000  107.80000
   56    53    54    33.00000  107.80000
   56    53    55    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    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    51   0.01700  1.0 1.0
   24    29    33    51  -0.23550 -1.0 2.0
   24    29    33    51   0.21350  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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   0.15000  1.0 3.0
   29    33    37    43   0.56750  1.0 1.0
   29    33    37    43  -0.07550 -1.0 2.0
   29    33    37    43   0.20000  1.0 3.0
   29    33    51    48   0.44750  1.0 1.0
   29    33    51    48  -0.17800 -1.0 2.0
   29    33    51    48   0.20200  1.0 3.0
   29    33    51    52   0.56750  1.0 1.0
   29    33    51    52  -0.07550 -1.0 2.0
   29    33    51    52   0.20000  1.0 3.0
   29    33    51    53   0.44750  1.0 1.0
   29    33    51    53  -0.17800 -1.0 2.0
   29    33    51    53   0.20200  1.0 3.0
   29    33    40    64   0.44750  1.0 1.0
   29    33    40    64  -0.17800 -1.0 2.0
   29    33    40    64   0.20200  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    42   0.15000  1.0 3.0
   33    37    43    44   0.30150 -1.0 2.0
   33    37    43    45   0.60050  1.0 1.0
   33    37    43    45   0.05600 -1.0 2.0
   33    37    43    45   0.26150  1.0 3.0
   33    51    52    57   0.09850  1.0 1.0
   33    51    52    57   0.15250 -1.0 2.0
   33    51    52    57  -0.50650  1.0 3.0
   33    51    52    59   0.46850  1.0 1.0
   33    51    52    59   0.08550 -1.0 2.0
   33    51    52    59   0.09800  1.0 3.0
   33    51    53    54   0.15000  1.0 3.0
   33    51    53    55   0.15000  1.0 3.0
   33    51    53    56   0.15000  1.0 3.0
   37    33    51    48   0.56750  1.0 1.0
   37    33    51    48  -0.07550 -1.0 2.0
   37    33    51    48   0.20000  1.0 3.0
   37    33    51    52   0.34400  1.0 1.0
   37    33    51    52   0.09450 -1.0 2.0
   37    33    51    52   0.11100  1.0 3.0
   37    33    51    53   0.56750  1.0 1.0
   37    33    51    53  -0.07550 -1.0 2.0
   37    33    51    53   0.20000  1.0 3.0
   37    33    40    64   0.56750  1.0 1.0
   37    33    40    64  -0.07550 -1.0 2.0
   37    33    40    64   0.20000  1.0 3.0
   37    33    40    41   0.15000  1.0 3.0
   37    33    40    42   0.15000  1.0 3.0
   37    43    45    46   0.00000  1.0 1.0
   37    43    45    47   0.00000  1.0 1.0
   37    43   -45    48   0.60050  1.0 1.0
   37    43   -45    48   0.05600 -1.0 2.0
   37    43   -45    48   0.26150  1.0 3.0
   38    37    43    44   0.00000  1.0 1.0
   38    37    43    45   0.00000  1.0 1.0
   39    37    43    44   0.00000  1.0 1.0
   39    37    43    45   0.00000  1.0 1.0
   43    45    48    49  -0.11250  1.0 3.0
   43    45    48    50  -0.11250  1.0 3.0
   43    45    48    51  -0.95700  1.0 1.0
   43    45    48    51  -0.18200 -1.0 2.0
   43    45    48    51   0.29450  1.0 3.0
   44    43    45    46   0.00000  1.0 1.0
   44    43    45    47   0.00000  1.0 1.0
   44    43    45    48   0.30150 -1.0 2.0
   45    48   -51    33   0.56750  1.0 1.0
   45    48   -51    33  -0.07550 -1.0 2.0
   45    48   -51    33   0.20000  1.0 3.0
   45    48    51    52   0.34400  1.0 1.0
   45    48    51    52   0.09450 -1.0 2.0
   45    48    51    52   0.11100  1.0 3.0
   45    48    51    53   0.56750  1.0 1.0
   45    48    51    53  -0.07550 -1.0 2.0
   45    48    51    53   0.20000  1.0 3.0
   46    45    48    49   0.15000  1.0 3.0
   46    45    48    50   0.15000  1.0 3.0
   46    45    48    51   0.15000  1.0 3.0
   47    45    48    49   0.15000  1.0 3.0
   47    45    48    50   0.15000  1.0 3.0
   47    45    48    51   0.15000  1.0 3.0
   48    51    52    57   0.09850  1.0 1.0
   48    51    52    57   0.15250 -1.0 2.0
   48    51    52    57  -0.50650  1.0 3.0
   48    51    52    59   0.46850  1.0 1.0
   48    51    52    59   0.08550 -1.0 2.0
   48    51    52    59   0.09800  1.0 3.0
   48    51    53    54   0.15000  1.0 3.0
   48    51    53    55   0.15000  1.0 3.0
   48    51    53    56   0.15000  1.0 3.0
   49    48    51    33   0.15000  1.0 3.0
   49    48    51    52   0.15000  1.0 3.0
   49    48    51    53   0.15000  1.0 3.0
   50    48    51    33   0.15000  1.0 3.0
   50    48    51    52   0.15000  1.0 3.0
   50    48    51    53   0.15000  1.0 3.0
   51    33    37    38   0.15000  1.0 3.0
   51    33    37    39   0.15000  1.0 3.0
   51    33   -37    43  -0.95700  1.0 1.0
   51    33   -37    43  -0.18200 -1.0 2.0
   51    33   -37    43   0.29450  1.0 3.0
   51    33    40    64   0.56750  1.0 1.0
   51    33    40    64  -0.07550 -1.0 2.0
   51    33    40    64   0.20000  1.0 3.0
   51    33    40    41   0.15000  1.0 3.0
   51    33    40    42   0.15000  1.0 3.0
   51    52    57    58   7.00000 -1.0 2.0
   51    52    57    61   7.00000 -1.0 2.0
   51    52    59    80   0.46850  1.0 1.0
   51    52    59    80   0.08550 -1.0 2.0
   51    52    59    80   0.09800  1.0 3.0
   51    52    59    60   0.34800  1.0 3.0
   51    52   -59    64   0.46850  1.0 1.0
   51    52   -59    64   0.08550 -1.0 2.0
   51    52   -59    64   0.09800  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51    53    55   0.15000  1.0 3.0
   52    51    53    56   0.15000  1.0 3.0
   52    57    61    62   0.00000  1.0 1.0
   52    57    61    63   0.00000  1.0 1.0
   52    57    61    67   0.09850  1.0 1.0
   52    57    61    67   0.15250 -1.0 2.0
   52    57    61    67  -0.50650  1.0 3.0
   52    59    64    65   0.15000  1.0 3.0
   52    59    64    66   0.15000  1.0 3.0
   52    59    64    40   0.34400  1.0 1.0
   52    59    64    40   0.09450 -1.0 2.0
   52    59    64    40   0.11100  1.0 3.0
   57    52    59    80   0.09850  1.0 1.0
   57    52    59    80   0.15250 -1.0 2.0
   57    52    59    80  -0.50650  1.0 3.0
   57    52    59    60   0.00000  1.0 1.0
   57    52    59    64   0.09850  1.0 1.0
   57    52    59    64   0.15250 -1.0 2.0
   57    52    59    64  -0.50650  1.0 3.0
   57    61    67    68  -0.98800  1.0 1.0
   57    61    67    68   0.48800 -1.0 2.0
   57    61    67    68   0.76800  1.0 3.0
   57    61   -67    80   0.34400  1.0 1.0
   57    61   -67    80   0.09450 -1.0 2.0
   57    61   -67    80   0.11100  1.0 3.0
   57    61    67    70   0.34400  1.0 1.0
   57    61    67    70   0.09450 -1.0 2.0
   57    61    67    70   0.11100  1.0 3.0
   58    57    61    62   0.33100  1.0 3.0
   58    57    61    63   0.33100  1.0 3.0
   58    57    61    67   0.00000  1.0 1.0
   61    67    68    69   0.30150 -1.0 2.0
   61    67    68    74   0.60050  1.0 1.0
   61    67    68    74   0.05600 -1.0 2.0
   61    67    68    74   0.26150  1.0 3.0
   61    67    80    77   0.56750  1.0 1.0
   61    67    80    77  -0.07550 -1.0 2.0
   61    67    80    77   0.20000  1.0 3.0
   61    67    80    81   0.15000  1.0 3.0
   61    67    80    59   0.56750  1.0 1.0
   61    67    80    59  -0.07550 -1.0 2.0
   61    67    80    59   0.20000  1.0 3.0
   61    67    70    71   0.15000  1.0 3.0
   61    67    70    72   0.15000  1.0 3.0
   61    67    70    73   0.15000  1.0 3.0
   62    61    67    68  -0.11250  1.0 3.0
   62    61    67    80   0.15000  1.0 3.0
   62    61    67    70   0.15000  1.0 3.0
   63    61    67    68  -0.11250  1.0 3.0
   63    61    67    80   0.15000  1.0 3.0
   63    61    67    70   0.15000  1.0 3.0
   67    68    74    75   0.00000  1.0 1.0
   67    68    74    76   0.00000  1.0 1.0
   67    68   -74    77   0.60050  1.0 1.0
   67    68   -74    77   0.05600 -1.0 2.0
   67    68   -74    77   0.26150  1.0 3.0
   67    80   -59    52   0.34400  1.0 1.0
   67    80   -59    52   0.09450 -1.0 2.0
   67    80   -59    52   0.11100  1.0 3.0
   67    80    59    60   0.15000  1.0 3.0
   67    80    59    64   0.56750  1.0 1.0
   67    80    59    64  -0.07550 -1.0 2.0
   67    80    59    64   0.20000  1.0 3.0
   68    67   -80    77  -0.95700  1.0 1.0
   68    67   -80    77  -0.18200 -1.0 2.0
   68    67   -80    77   0.29450  1.0 3.0
   68    67    80    81  -0.11250  1.0 3.0
   68    67    80    59  -0.95700  1.0 1.0
   68    67    80    59  -0.18200 -1.0 2.0
   68    67    80    59   0.29450  1.0 3.0
   68    67    70    71  -0.11250  1.0 3.0
   68    67    70    72  -0.11250  1.0 3.0
   68    67    70    73  -0.11250  1.0 3.0
   68    74    77    78  -0.11250  1.0 3.0
   68    74    77    79  -0.11250  1.0 3.0
   68    74   -77    80  -0.95700  1.0 1.0
   68    74   -77    80  -0.18200 -1.0 2.0
   68    74   -77    80   0.29450  1.0 3.0
   69    68    74    75   0.00000  1.0 1.0
   69    68    74    76   0.00000  1.0 1.0
   69    68    74    77   0.30150 -1.0 2.0
   74    77   -80    67   0.56750  1.0 1.0
   74    77   -80    67  -0.07550 -1.0 2.0
   74    77   -80    67   0.20000  1.0 3.0
   74    77    80    81   0.15000  1.0 3.0
   74    77    80    59   0.56750  1.0 1.0
   74    77    80    59  -0.07550 -1.0 2.0
   74    77    80    59   0.20000  1.0 3.0
   75    74    77    78   0.15000  1.0 3.0
   75    74    77    79   0.15000  1.0 3.0
   75    74    77    80   0.15000  1.0 3.0
   76    74    77    78   0.15000  1.0 3.0
   76    74    77    79   0.15000  1.0 3.0
   76    74    77    80   0.15000  1.0 3.0
   77    80    59    52   0.34400  1.0 1.0
   77    80    59    52   0.09450 -1.0 2.0
   77    80    59    52   0.11100  1.0 3.0
   77    80    59    60   0.15000  1.0 3.0
   77    80    59    64   0.56750  1.0 1.0
   77    80    59    64  -0.07550 -1.0 2.0
   77    80    59    64   0.20000  1.0 3.0
   78    77    80    67   0.15000  1.0 3.0
   78    77    80    81   0.15000  1.0 3.0
   78    77    80    59   0.15000  1.0 3.0
   79    77    80    67   0.15000  1.0 3.0
   79    77    80    81   0.15000  1.0 3.0
   79    77    80    59   0.15000  1.0 3.0
   80    67    68    69   0.30150 -1.0 2.0
   80    67   -68    74   0.60050  1.0 1.0
   80    67   -68    74   0.05600 -1.0 2.0
   80    67   -68    74   0.26150  1.0 3.0
   80    67    70    71   0.15000  1.0 3.0
   80    67    70    72   0.15000  1.0 3.0
   80    67    70    73   0.15000  1.0 3.0
   80    59    64    65   0.15000  1.0 3.0
   80    59    64    66   0.15000  1.0 3.0
   80    59    64    40   0.56750  1.0 1.0
   80    59    64    40  -0.07550 -1.0 2.0
   80    59    64    40   0.20000  1.0 3.0
   81    80    59    52   0.15000  1.0 3.0
   81    80    59    60   0.15000  1.0 3.0
   81    80    59    64   0.15000  1.0 3.0
   59    52    57    58   7.00000 -1.0 2.0
   59    52   -57    61   7.00000 -1.0 2.0
   59    64   -40    33   0.56750  1.0 1.0
   59    64   -40    33  -0.07550 -1.0 2.0
   59    64   -40    33   0.20000  1.0 3.0
   59    64    40    41   0.15000  1.0 3.0
   59    64    40    42   0.15000  1.0 3.0
   60    59    64    65   0.15000  1.0 3.0
   60    59    64    66   0.15000  1.0 3.0
   60    59    64    40   0.15000  1.0 3.0
   65    64    40    33   0.15000  1.0 3.0
   65    64    40    41   0.15000  1.0 3.0
   65    64    40    42   0.15000  1.0 3.0
   66    64    40    33   0.15000  1.0 3.0
   66    64    40    41   0.15000  1.0 3.0
   66    64    40    42   0.15000  1.0 3.0
   40    33    37    38   0.15000  1.0 3.0
   40    33    37    39   0.15000  1.0 3.0
   40    33    37    43  -0.95700  1.0 1.0
   40    33    37    43  -0.18200 -1.0 2.0
   40    33    37    43   0.29450  1.0 3.0
   40    33    51    48   0.56750  1.0 1.0
   40    33    51    48  -0.07550 -1.0 2.0
   40    33    51    48   0.20000  1.0 3.0
   40    33   -51    52   0.34400  1.0 1.0
   40    33   -51    52   0.09450 -1.0 2.0
   40    33   -51    52   0.11100  1.0 3.0
   40    33    51    53   0.56750  1.0 1.0
   40    33    51    53  -0.07550 -1.0 2.0
   40    33    51    53   0.20000  1.0 3.0
   70    67    68    69   0.30150 -1.0 2.0
   70    67    68    74   0.60050  1.0 1.0
   70    67    68    74   0.05600 -1.0 2.0
   70    67    68    74   0.26150  1.0 3.0
   70    67    80    77   0.56750  1.0 1.0
   70    67    80    77  -0.07550 -1.0 2.0
   70    67    80    77   0.20000  1.0 3.0
   70    67    80    81   0.15000  1.0 3.0
   70    67    80    59   0.56750  1.0 1.0
   70    67    80    59  -0.07550 -1.0 2.0
   70    67    80    59   0.20000  1.0 3.0
   53    51    52    57   0.09850  1.0 1.0
   53    51    52    57   0.15250 -1.0 2.0
   53    51    52    57  -0.50650  1.0 3.0
   53    51    52    59   0.46850  1.0 1.0
   53    51    52    59   0.08550 -1.0 2.0
   53    51    52    59   0.09800  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
   37    45    43    44  10.50000 -1.0 2.0
   51    59    52    57   1.10000 -1.0 2.0
   61    58    57    52   1.10000 -1.0 2.0
   67    74    68    69  10.50000 -1.0 2.0
END
