* LIGAND DATABASE FILE (OPLS2005)
*
001      81    85    158    258     465
    1     0 S   NP   _N1_     1    28.61724    94.47469   -22.19284
    2     1 S   H    _HN1     2     1.02780    96.49079   -89.81909
    3     1 S   H    _H1_     3     1.02960    87.84723    18.39562
    4     1 S   H    _H2_     4     1.02837    27.51415   153.37144
    5     1 S   CT   _CA1     5     1.50133   137.46443   136.71800
    6     5 S   HC   _HA1     6     1.09578   105.19972    67.22265
    7     5 S   CO3  _C1_     7     1.53765   112.41426   -52.91833
    8     7 S   O2Z  _O11     8     1.26355   114.98790   -43.11983
    9     7 S   O2Z  _O12     9     1.26241   114.91145   135.95118
   10     5 S   CT   _CB1    10     1.53086   107.42157  -174.91315
   11    10 S   HC   HB11    11     1.09826   109.23979   -50.94898
   12    10 S   HC   HB12    12     1.09818   110.45614    65.58146
   13    10 S   CT   _CG1    13     1.53016   112.70921  -172.06496
   14    13 S   HC   HG11    14     1.09602   110.44791   -65.50604
   15    13 S   HC   HG12    15     1.09658   109.96260    53.72646
   16    13 S   C    _CD1    16     1.51824   112.31371   174.00976
   17    16 S   O    _OE1    17     1.22729   123.25506    -0.52786
   18    16 S   N    _N2_    18     1.38634   111.64144   179.73980
   19    18 S   H    _HN2    19     1.01576   119.06749     0.67289
   20    18 S   CT1  _CA2    20     1.46211   123.37406   179.55765
   21    20 S   HC   _HA2    21     1.09745   109.35443    -6.13651
   22    20 S   C    _C2_    22     1.53503   108.55525  -121.66155
   23    22 S   O    _O2_    23     1.23029   122.20089  -147.08859
   24    20 S   CT   _CB2    32     1.53439   111.62053   115.78858
   25    24 S   HC   HB21    33     1.09583   109.57710    55.84672
   26    24 S   HC   HB22    34     1.09380   109.85138   174.66123
   27    22 S   N    _N3_    24     1.38494   113.47953    40.39237
   28    27 S   H    _HN3    25     1.01507   118.90607    -0.84580
   29    24 S   S    _SG2    35     1.83015   111.22607   -64.39817
   30    27 S   CT   _CA3    26     1.45464   123.60310   175.00872
   31    30 S   HC   HA31    27     1.09512   109.40426    20.88303
   32    30 S   HC   HA32    28     1.09500   107.07346   137.93081
   33    29 S   CT   _C21    36     1.87746   102.17034  -169.86544
   34    30 S   CO3  _C3_    29     1.52926   113.03171  -102.70381
   35    34 S   O2Z  _O31    30     1.26414   115.39339   -44.04912
   36    34 S   O2Z  _O32    31     1.26353   114.98562   136.85850
   37    33 S   CM   _C11    37     1.57172   105.06162  -142.53874
   38    33 S   CT   _C20    51     1.63310   115.96836    88.27420
   39    33 S   NE   _N21    62     1.47476   108.70508   -27.32819
   40    39 S   H    _H47    63     1.01045   122.04906   -66.32629
   41    37 S   CT   _C18    38     1.54142   114.86176  -101.64016
   42    41 S   HC   _H39    39     1.09657   111.98362  -171.41496
   43    38 S   CA   _C8_    52     1.51727   102.07052  -129.19064
   44    66 S   CT   _C19    64     1.47910   114.23501   -41.31034
   45    44 S   HC   _H40    65     1.09725   105.70461  -129.06670
   46    37 S   CMA  _C13    75     1.37825   125.13360    81.07491
   47    46 S   OM   _O23    76     1.27029   125.71865   171.68171
   48    41 S   CM   _C10    40     1.53215   114.17511    67.04327
   49    43 S   CA   _C6_    53     1.39058   129.61447  -175.03687
   50    49 S   HA   _H28    54     1.08503   121.32858     0.90244
   51    41 S   CT   _C16    66     1.52854   106.78312   -55.60986
   52    51 S   HC   _H35    67     1.09832   110.34474  -166.31773
   53    51 S   HC   _H36    68     1.09787   111.14764   -49.25087
   54    46 S   OS   _O24    77     1.41726   112.89581    -7.38963
   55    48 S   CT   _C14    41     1.51706   114.78942  -118.79143
   56    55 S   HC   _H31    42     1.09791   112.00371   172.53965
   57    55 S   HC   _H32    43     1.09843   107.71839   -73.09481
   58    49 S   CA   _C4_    55     1.39589   118.87009  -178.51998
   59    58 S   HA   _H26    56     1.08650   119.86185   179.97202
   60    48 S   CM   _C12    69     1.34822   126.04798    63.56019
   61    60 S   HC   _H30    70     1.08885   118.26628  -179.29252
   62    54 S   CT   _C23    78     1.42842   113.14466  -128.42610
   63    62 S   HC   _H44    79     1.09401   107.71812   169.56849
   64    62 S   HC   _H45    80     1.09552   111.21757    51.33889
   65    62 S   HC   _H46    81     1.09468   110.98470   -72.44256
   66    55 S   NT   _N22    44     1.46074   114.09474    46.87932
   67    58 S   CA   _C5_    57     1.39971   120.36684     0.48457
   68    67 S   HA   _H27    58     1.08641   119.81201   179.42665
   69    60 S   CT   _C22    71     1.49165   127.75077     2.70132
   70    69 S   HC   _H41    72     1.09335   110.71355   -94.83843
   71    69 S   HC   _H42    73     1.09537   109.31304   146.46572
   72    69 S   HC   _H43    74     1.09025   112.39279    28.54257
   73    66 S   CT   _C17    45     1.46465   113.32905    84.62106
   74    73 S   HC   _H37    46     1.09501   110.52760   100.76540
   75    73 S   HC   _H38    47     1.09450   112.45718   -18.84209
   76    67 S   CA   _C7_    59     1.39563   120.32084    -0.21489
   77    76 S   HA   _H29    60     1.08529   120.23895   179.32740
   78    73 S   CT   _C15    48     1.51774   105.26869  -139.28246
   79    78 S   HC   _H33    49     1.09132   112.88618   157.19109
   80    78 S   HC   _H34    50     1.09907   108.19450   -86.16165
   81    43 S   CA   _C9_    61     1.38894   109.79633     6.02734
  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  11   5   4   3
  22   2   1   1  19  23  11   3  17   8  16  17   7   8   2  14
   8   4   7   2   1   4  10   4   3   6   3   6   4   3   2   1
   1   6   4   3   3   2   1   1   5   4   3   2   1   3   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    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    78    38    43    81    39    40    44    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    42    48    66    73    78    79    80    38    43    49    76    81    39    40    44    45    51    46    47    54  
   35    36  
   36  
    0  
   41    42    48    55    78    38    43    81    39    40    44    51    52    53    60    46    47    54    62  
   43    49    50    58    76    81    39    40    44    45    51    52    53    46    41    55    66    73    74    75    78    79    80  
   40    44    46    41    43    49    67    76    77    78    81  
   43    76    81  
   42    48    55    56    57    66    44    45    51    52    53    60    61    69    46    47    54  
   48    55    44    51    52    53    60    46  
   49    50    58    59    67    76    77    81    44    45    51    66    73    78    79    80  
   45    51    52    53    48    49    55    56    57    66    73    74    75    78    79    80    81  
   51    52    53    55    66    73    78  
   47    54    62    63    64    65    48    51  
   54    62  
   55    56    57    66    73    51    52    53    60    61    69    70    71    72  
   50    58    59    67    68    76    81    78  
   58    59    67    81  
   52    53    60    55    66    73    78  
   53    66  
   66  
   62    63    64    65  
   56    57    66    73    74    75    78    60    61    69  
   57    66    73    60  
   66    73    60  
   59    67    68    76    77    81  
   67    68    76  
   61    69    70    71    72    66  
   69    70    71    72  
   63    64    65  
   64    65  
   65  
    0  
   73    74    75    78    79    80  
   68    76    77    81  
   76    77    81  
   70    71    72  
   71    72  
   72  
    0  
   74    75    78    79    80  
   75    78    79    80  
   78    79    80  
   77    81  
   81  
   79    80    81  
   80  
    0  
    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   0.367500   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   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660   0.115000   1.9750   1.7500   0.005000000  -0.741685710
   39   3.3000   0.1700  -0.780000   1.8650   1.6500   0.051222218  -2.220205820
   40   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   41   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   44   3.5000   0.0660   0.150000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   47   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   48   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   49   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   50   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   51   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   55   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   59   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   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   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   66   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   67   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   68   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   69   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   77   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   78   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5500   0.0700   0.200000   2.5000   1.7750   0.001000000  -0.843144165
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   317.000  1.510
   33    38   268.000  1.529
   33    39   382.000  1.448
   37    41   317.000  1.510
   37    46   465.000  1.376
   41    42   340.000  1.090
   41    48   317.000  1.510
   41    51   268.000  1.529
   48    55   317.000  1.510
   48    60   549.000  1.340
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    66   382.000  1.448
   66    73   382.000  1.448
   66    44   382.000  1.448
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    78   268.000  1.529
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    38   268.000  1.529
   38    43   317.000  1.510
   38    44   268.000  1.529
   43    49   469.000  1.400
   43    81   469.000  1.400
   49    50   367.000  1.080
   49    58   469.000  1.400
   58    59   367.000  1.080
   58    67   469.000  1.400
   67    68   367.000  1.080
   67    76   469.000  1.400
   76    77   367.000  1.080
   76    81   469.000  1.400
   81    39   481.000  1.340
   39    40   434.000  1.010
   44    45   340.000  1.090
   44    51   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   60    61   340.000  1.080
   60    69   317.000  1.510
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   46    47   745.000  1.250
   46    54   440.000  1.360
   54    62   320.000  1.410
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   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  112.20000
   29    33    38    75.00000  111.63000
   29    33    39    80.00000  108.62000
   33    37    41    65.00000  117.92700
   33    37    46    70.00000  124.00000
   33    38    78    58.35000  112.70000
   33    38    43    70.00000  112.17500
   33    38    44    58.35000  112.70000
   33    39    81    50.00000  120.00000
   33    39    40    35.00000  112.50000
   37    41    42    35.00000  109.50000
   37    41    48    70.00000  110.12100
   37    41    51    70.00000  112.02700
   37    46    47    65.00000  137.10300
   37    46    54    80.00000  120.01400
   41    48    55    65.00000  117.92700
   41    48    60    70.00000  124.00000
   41    51    44    58.35000  112.70000
   41    51    52    37.50000  110.70000
   41    51    53    37.50000  110.70000
   48    41    42    35.00000  109.50000
   48    55    56    35.00000  109.50000
   48    55    57    35.00000  109.50000
   48    55    66    75.00000  110.70900
   48    60    61    35.00000  120.00000
   48    60    69    70.00000  124.00000
   55    66    73    51.80000  107.20000
   55    66    44    51.80000  107.20000
   57    55    56    33.00000  107.80000
   66    55    56    35.00000  109.50000
   66    55    57    35.00000  109.50000
   66    73    74    35.00000  109.50000
   66    73    75    35.00000  109.50000
   66    73    78    56.20000  109.47000
   66    44    38    56.20000  109.47000
   66    44    45    35.00000  109.50000
   66    44    51    56.20000  109.47000
   73    78    79    37.50000  110.70000
   73    78    80    37.50000  110.70000
   73    78    38    58.35000  112.70000
   75    73    74    33.00000  107.80000
   78    73    74    37.50000  110.70000
   78    73    75    37.50000  110.70000
   78    38    43    70.00000  112.17500
   78    38    44    58.35000  112.70000
   80    78    79    33.00000  107.80000
   38    33    37    70.00000  112.02700
   38    78    79    37.50000  110.70000
   38    78    80    37.50000  110.70000
   38    43    49    70.00000  120.00000
   38    43    81    70.00000  120.00000
   38    44    45    37.50000  110.70000
   38    44    51    58.35000  112.70000
   43    49    50    35.00000  120.00000
   43    49    58    63.00000  120.00000
   43    81    76    63.00000  120.00000
   43    81    39    70.00000  120.10000
   49    58    59    35.00000  120.00000
   49    58    67    63.00000  120.00000
   58    49    50    35.00000  120.00000
   58    67    68    35.00000  120.00000
   58    67    76    63.00000  120.00000
   67    58    59    35.00000  120.00000
   67    76    77    35.00000  120.00000
   67    76    81    63.00000  120.00000
   76    67    68    35.00000  120.00000
   76    81    39    70.00000  120.10000
   81    43    49    63.00000  120.00000
   81    76    77    35.00000  120.00000
   81    39    40    35.00000  113.50000
   39    33    37    80.00000  112.42400
   39    33    38    80.00000  111.61500
   44    66    73    51.80000  107.20000
   44    38    43    70.00000  112.17500
   44    51    52    37.50000  110.70000
   44    51    53    37.50000  110.70000
   51    41    42    37.50000  110.70000
   51    41    48    70.00000  112.02700
   51    44    45    37.50000  110.70000
   53    51    52    33.00000  107.80000
   60    48    55    70.00000  124.00000
   60    69    70    35.00000  109.50000
   60    69    71    35.00000  109.50000
   60    69    72    35.00000  109.50000
   69    60    61    35.00000  117.00000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   46    37    41    70.00000  124.00000
   46    54    62    90.00000  111.18400
   54    46    47    65.00000  121.00000
   54    62    63    35.00000  109.50000
   54    62    64    35.00000  109.50000
   54    62    65    35.00000  109.50000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    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  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   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    41   0.30250  1.0 1.0
   29    33    37    41  -0.14950 -1.0 2.0
   29    33    37    41   0.36900  1.0 3.0
   29    33    37    46   0.42700  1.0 1.0
   29    33    37    46  -0.70350 -1.0 2.0
   29    33    37    46  -0.43150  1.0 3.0
   29    33    38    78   0.44750  1.0 1.0
   29    33    38    78  -0.17800 -1.0 2.0
   29    33    38    78   0.20200  1.0 3.0
   29    33    38    43   0.56750  1.0 1.0
   29    33    38    43  -0.07550 -1.0 2.0
   29    33    38    43   0.20000  1.0 3.0
   29    33    38    44   0.44750  1.0 1.0
   29    33    38    44  -0.17800 -1.0 2.0
   29    33    38    44   0.20200  1.0 3.0
   29    33    39    81  -0.12500  1.0 1.0
   29    33    39    81  -0.12500 -1.0 2.0
   29    33    39    81   0.25000  1.0 3.0
   29    33    39    40  -0.12500  1.0 1.0
   29    33    39    40  -0.12500 -1.0 2.0
   29    33    39    40   0.25000  1.0 3.0
   33    37    41    42   0.34800  1.0 3.0
   33    37    41    48   0.09700  1.0 1.0
   33    37    41    48   0.15600 -1.0 2.0
   33    37    41    48  -0.50800  1.0 3.0
   33    37    41    51   0.46850  1.0 1.0
   33    37    41    51   0.08550 -1.0 2.0
   33    37    41    51   0.09800  1.0 3.0
   33    37    46    47   7.00000 -1.0 2.0
   33    37    46    54   7.00000 -1.0 2.0
   33    38    43    49   0.04150 -1.0 2.0
   33    38   -43    81   0.04150 -1.0 2.0
   33    38    44    66   1.53400  1.0 1.0
   33    38    44    66  -0.09950 -1.0 2.0
   33    38    44    66   0.05700  1.0 3.0
   33    38    44    45   0.15000  1.0 3.0
   33    38   -44    51   0.56750  1.0 1.0
   33    38   -44    51  -0.07550 -1.0 2.0
   33    38   -44    51   0.20000  1.0 3.0
   37    33    38    78   0.34400  1.0 1.0
   37    33    38    78   0.09450 -1.0 2.0
   37    33    38    78   0.11100  1.0 3.0
   37    33    38    43   0.21200  1.0 1.0
   37    33    38    43   0.16900 -1.0 2.0
   37    33    38    43  -1.15100  1.0 3.0
   37    33    38    44   0.34400  1.0 1.0
   37    33    38    44   0.09450 -1.0 2.0
   37    33    38    44   0.11100  1.0 3.0
   37    33    39    81  -0.12500  1.0 1.0
   37    33    39    81  -0.12500 -1.0 2.0
   37    33    39    81   0.25000  1.0 3.0
   37    33    39    40  -0.12500  1.0 1.0
   37    33    39    40  -0.12500 -1.0 2.0
   37    33    39    40   0.25000  1.0 3.0
   37    41    48    55   0.09700  1.0 1.0
   37    41    48    55   0.15600 -1.0 2.0
   37    41    48    55  -0.50800  1.0 3.0
   37    41    48    60  -0.28300  1.0 1.0
   37    41    48    60   0.26700 -1.0 2.0
   37    41    48    60  -0.63300  1.0 3.0
   37    41   -51    44   0.34400  1.0 1.0
   37    41   -51    44   0.09450 -1.0 2.0
   37    41   -51    44   0.11100  1.0 3.0
   37    41    51    52   0.15000  1.0 3.0
   37    41    51    53   0.15000  1.0 3.0
   37    46    54    62  -2.26850  1.0 1.0
   37    46    54    62   3.39050 -1.0 2.0
   41    37    46    47   7.00000 -1.0 2.0
   41    37    46    54   7.00000 -1.0 2.0
   41    48    55    56   0.34800  1.0 3.0
   41    48    55    57   0.34800  1.0 3.0
   41    48    55    66   0.52100  1.0 1.0
   41    48    55    66  -0.20350 -1.0 2.0
   41    48    55    66   0.29750  1.0 3.0
   41    48    60    61   7.00000 -1.0 2.0
   41    48    60    69   7.00000 -1.0 2.0
   42    41    48    55   0.34800  1.0 3.0
   42    41    48    60   0.00000  1.0 1.0
   42    41    51    44   0.15000  1.0 3.0
   42    41    51    52   0.15000  1.0 3.0
   42    41    51    53   0.15000  1.0 3.0
   48    41    51    44   0.34400  1.0 1.0
   48    41    51    44   0.09450 -1.0 2.0
   48    41    51    44   0.11100  1.0 3.0
   48    41    51    52   0.15000  1.0 3.0
   48    41    51    53   0.15000  1.0 3.0
   48    55    66    73  -0.60800  1.0 1.0
   48    55    66    73   1.10050 -1.0 2.0
   48    55    66    73   0.47000  1.0 3.0
   48    55   -66    44  -0.60800  1.0 1.0
   48    55   -66    44   1.10050 -1.0 2.0
   48    55   -66    44   0.47000  1.0 3.0
   48    60    69    70   0.00000  1.0 1.0
   48    60    69    71   0.00000  1.0 1.0
   48    60    69    72   0.00000  1.0 1.0
   55    48    60    61   7.00000 -1.0 2.0
   55    48    60    69   7.00000 -1.0 2.0
   55    66    73    74   0.28000  1.0 3.0
   55    66    73    75   0.28000  1.0 3.0
   55    66    73    78   0.23450  1.0 1.0
   55    66    73    78   0.02050 -1.0 2.0
   55    66    73    78   0.25250  1.0 3.0
   55    66    44    38   0.23450  1.0 1.0
   55    66    44    38   0.02050 -1.0 2.0
   55    66    44    38   0.25250  1.0 3.0
   55    66    44    45   0.28000  1.0 3.0
   55    66    44    51   0.23450  1.0 1.0
   55    66    44    51   0.02050 -1.0 2.0
   55    66    44    51   0.25250  1.0 3.0
   56    55    66    73   0.28000  1.0 3.0
   56    55    66    44   0.28000  1.0 3.0
   57    55    66    73   0.28000  1.0 3.0
   57    55    66    44   0.28000  1.0 3.0
   66    73    78    79   0.15000  1.0 3.0
   66    73    78    80   0.15000  1.0 3.0
   66    73   -78    38   1.53400  1.0 1.0
   66    73   -78    38  -0.09950 -1.0 2.0
   66    73   -78    38   0.05700  1.0 3.0
   66    44   -51    41   1.53400  1.0 1.0
   66    44   -51    41  -0.09950 -1.0 2.0
   66    44   -51    41   0.05700  1.0 3.0
   66    44    51    52   0.15000  1.0 3.0
   66    44    51    53   0.15000  1.0 3.0
   73    66   -44    38   0.23450  1.0 1.0
   73    66   -44    38   0.02050 -1.0 2.0
   73    66   -44    38   0.25250  1.0 3.0
   73    66    44    45   0.28000  1.0 3.0
   73    66    44    51   0.23450  1.0 1.0
   73    66    44    51   0.02050 -1.0 2.0
   73    66    44    51   0.25250  1.0 3.0
   73    78    38    33   0.56750  1.0 1.0
   73    78    38    33  -0.07550 -1.0 2.0
   73    78    38    33   0.20000  1.0 3.0
   73    78    38    43  -0.03700  1.0 1.0
   73    78    38    43   0.37200 -1.0 2.0
   73    78    38    43  -0.47300  1.0 3.0
   73    78   -38    44   0.56750  1.0 1.0
   73    78   -38    44  -0.07550 -1.0 2.0
   73    78   -38    44   0.20000  1.0 3.0
   74    73    78    79   0.15000  1.0 3.0
   74    73    78    80   0.15000  1.0 3.0
   74    73    78    38   0.15000  1.0 3.0
   75    73    78    79   0.15000  1.0 3.0
   75    73    78    80   0.15000  1.0 3.0
   75    73    78    38   0.15000  1.0 3.0
   78    38    43    49   0.04150 -1.0 2.0
   78    38    43    81   0.04150 -1.0 2.0
   78    38   -44    66   1.53400  1.0 1.0
   78    38   -44    66  -0.09950 -1.0 2.0
   78    38   -44    66   0.05700  1.0 3.0
   78    38    44    45   0.15000  1.0 3.0
   78    38    44    51   0.56750  1.0 1.0
   78    38    44    51  -0.07550 -1.0 2.0
   78    38    44    51   0.20000  1.0 3.0
   79    78    38    33   0.15000  1.0 3.0
   79    78    38    43   0.43200  1.0 3.0
   79    78    38    44   0.15000  1.0 3.0
   80    78    38    33   0.15000  1.0 3.0
   80    78    38    43   0.43200  1.0 3.0
   80    78    38    44   0.15000  1.0 3.0
   38    33    37    41   0.46850  1.0 1.0
   38    33    37    41   0.08550 -1.0 2.0
   38    33    37    41   0.09800  1.0 3.0
   38    33    37    46   0.09850  1.0 1.0
   38    33    37    46   0.15250 -1.0 2.0
   38    33    37    46  -0.50650  1.0 3.0
   38    33   -39    81  -0.12500  1.0 1.0
   38    33   -39    81  -0.12500 -1.0 2.0
   38    33   -39    81   0.25000  1.0 3.0
   38    33    39    40   0.00000  1.0 1.0
   38    43    49    50   3.62500 -1.0 2.0
   38    43    49    58   3.62500 -1.0 2.0
   38    43    81    76   3.62500 -1.0 2.0
   38    43   -81    39   3.62500 -1.0 2.0
   38    44   -51    41   0.56750  1.0 1.0
   38    44   -51    41  -0.07550 -1.0 2.0
   38    44   -51    41   0.20000  1.0 3.0
   38    44    51    52   0.15000  1.0 3.0
   38    44    51    53   0.15000  1.0 3.0
   43    38    44    66   0.83750  1.0 1.0
   43    38    44    66   0.32200 -1.0 2.0
   43    38    44    66   0.70600  1.0 3.0
   43    38    44    45   0.43200  1.0 3.0
   43    38    44    51  -0.03700  1.0 1.0
   43    38    44    51   0.37200 -1.0 2.0
   43    38    44    51  -0.47300  1.0 3.0
   43    49    58    59   3.62500 -1.0 2.0
   43    49    58    67   3.62500 -1.0 2.0
   43    81   -39    33  -1.00000  1.0 1.0
   43    81   -39    33   1.25000 -1.0 2.0
   43    81    39    40   1.00000 -1.0 2.0
   49    43    81    76   3.62500 -1.0 2.0
   49    43    81    39   3.62500 -1.0 2.0
   49    58    67    68   3.62500 -1.0 2.0
   49    58   -67    76   3.62500 -1.0 2.0
   50    49    58    59   3.62500 -1.0 2.0
   50    49    58    67   3.62500 -1.0 2.0
   58    67    76    77   3.62500 -1.0 2.0
   58    67    76    81   3.62500 -1.0 2.0
   59    58    67    68   3.62500 -1.0 2.0
   59    58    67    76   3.62500 -1.0 2.0
   67    76   -81    43   3.62500 -1.0 2.0
   67    76    81    39   3.62500 -1.0 2.0
   68    67    76    77   3.62500 -1.0 2.0
   68    67    76    81   3.62500 -1.0 2.0
   76    81    39    33  -1.00000  1.0 1.0
   76    81    39    33   1.25000 -1.0 2.0
   76    81    39    40   1.00000 -1.0 2.0
   77    76    81    43   3.62500 -1.0 2.0
   77    76    81    39   3.62500 -1.0 2.0
   81    43    49    50   3.62500 -1.0 2.0
   81    43   -49    58   3.62500 -1.0 2.0
   39    33    37    41   0.09700  1.0 1.0
   39    33    37    41   0.15600 -1.0 2.0
   39    33    37    41  -0.50800  1.0 3.0
   39    33    37    46   0.62150  1.0 1.0
   39    33    37    46   0.42850 -1.0 2.0
   39    33    37    46  -0.68200  1.0 3.0
   39    33    38    78   1.26750  1.0 1.0
   39    33    38    78  -0.00950 -1.0 2.0
   39    33    38    78   0.30600  1.0 3.0
   39    33   -38    43   0.08550  1.0 1.0
   39    33   -38    43   1.07500 -1.0 2.0
   39    33   -38    43  -0.10950  1.0 3.0
   39    33    38    44   1.26750  1.0 1.0
   39    33    38    44  -0.00950 -1.0 2.0
   39    33    38    44   0.30600  1.0 3.0
   44    66    73    74   0.28000  1.0 3.0
   44    66    73    75   0.28000  1.0 3.0
   44    66   -73    78   0.23450  1.0 1.0
   44    66   -73    78   0.02050 -1.0 2.0
   44    66   -73    78   0.25250  1.0 3.0
   44    38    43    49   0.04150 -1.0 2.0
   44    38    43    81   0.04150 -1.0 2.0
   45    44    51    41   0.15000  1.0 3.0
   45    44    51    52   0.15000  1.0 3.0
   45    44    51    53   0.15000  1.0 3.0
   51    41   -48    55   0.46850  1.0 1.0
   51    41   -48    55   0.08550 -1.0 2.0
   51    41   -48    55   0.09800  1.0 3.0
   51    41    48    60   0.09850  1.0 1.0
   51    41    48    60   0.15250 -1.0 2.0
   51    41    48    60  -0.50650  1.0 3.0
   60    48    55    56   0.00000  1.0 1.0
   60    48    55    57   0.00000  1.0 1.0
   60    48    55    66   0.90200  1.0 1.0
   60    48    55    66   0.57900 -1.0 2.0
   60    48    55    66  -0.62100  1.0 3.0
   61    60    69    70   0.33100  1.0 3.0
   61    60    69    71   0.33100  1.0 3.0
   61    60    69    72   0.33100  1.0 3.0
   46    37    41    42   0.00000  1.0 1.0
   46    37    41    48  -0.28300  1.0 1.0
   46    37    41    48   0.26700 -1.0 2.0
   46    37    41    48  -0.63300  1.0 3.0
   46    37    41    51   0.09850  1.0 1.0
   46    37    41    51   0.15250 -1.0 2.0
   46    37    41    51  -0.50650  1.0 3.0
   46    54    62    63   0.08050  1.0 3.0
   46    54    62    64   0.08050  1.0 3.0
   46    54    62    65   0.08050  1.0 3.0
   47    46    54    62   2.00000 -1.0 2.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    34    35  10.50000 -1.0 2.0
   33    41    37    46   1.10000 -1.0 2.0
   41    55    48    60   1.10000 -1.0 2.0
   49    81    43    38   4.00000 -1.0 2.0
   58    50    49    43   1.10000 -1.0 2.0
   67    59    58    49   1.10000 -1.0 2.0
   76    68    67    58   1.10000 -1.0 2.0
   81    77    76    67   1.10000 -1.0 2.0
   76    39    81    43   4.00000 -1.0 2.0
   40    81    39    33   1.00000 -1.0 2.0
   69    61    60    48   1.10000 -1.0 2.0
   47    54    46    37   1.10000 -1.0 2.0
END
