* LIGAND DATABASE FILE (OPLS2005)
*
001      80    81    151    222     431
    1     0 S   NP   _N1_     1    28.95016    92.37687   -23.37334
    2     1 S   H    _HN1     2     1.02779    96.98336  -101.93624
    3     1 S   H    _H1_     3     1.02953   101.22839     8.40511
    4     1 S   H    _H2_     4     1.02829    15.49467   122.27017
    5     1 S   CT   _CA1     5     1.50105   125.95210   134.05631
    6     5 S   HC   _HA1     6     1.09569   105.25312    55.88296
    7     5 S   CO3  _C1_     7     1.53883   112.36878   -64.41193
    8     7 S   O2Z  _O11     8     1.26374   115.00750   -43.43948
    9     7 S   O2Z  _O12     9     1.26241   114.97702   135.75912
   10     5 S   CT   _CB1    10     1.53111   107.42089   173.90564
   11    10 S   HC   HB11    11     1.09815   109.58012   -49.35546
   12    10 S   HC   HB12    12     1.09820   110.35940    67.33802
   13    10 S   CT   _CG1    13     1.52912   112.47025  -170.39506
   14    13 S   HC   HG11    14     1.09432   110.30448   -60.03738
   15    13 S   HC   HG12    15     1.09643   110.07899    59.00909
   16    13 S   C    _CD1    16     1.51734   112.45155   179.42802
   17    16 S   O    _OE1    17     1.22715   123.27353    -8.65272
   18    16 S   N    _N2_    18     1.38604   111.51802   172.06575
   19    18 S   H    _HN2    19     1.01580   118.98236     1.29483
   20    18 S   CT1  _CA2    20     1.46237   123.56033   179.72024
   21    20 S   HC   _HA2    21     1.09728   109.41289    -3.16972
   22    20 S   C    _C2_    22     1.53445   108.44340  -118.75257
   23    22 S   O    _O2_    23     1.23038   122.41942  -147.96014
   24    20 S   CT   _CB2    32     1.53289   111.26957   118.86425
   25    24 S   HC   HB21    33     1.09581   109.78896    55.46611
   26    24 S   HC   HB22    34     1.09492   110.57992   174.61752
   27    22 S   N    _N3_    24     1.38388   113.56915    39.52723
   28    27 S   H    _HN3    25     1.01616   119.48789    -3.56842
   29    24 S   S    _SG2    35     1.82697   111.34558   -65.47417
   30    27 S   CT   _CA3    26     1.45276   123.11923   177.00147
   31    30 S   HC   HA31    27     1.09553   107.51905   -64.03609
   32    30 S   HC   HA32    28     1.09560   107.95429    52.36785
   33    29 S   CT   _C18    36     1.88266    99.43706   170.96491
   34    33 S   HC   _H3_    37     1.09807   105.30909     0.25179
   35    30 S   CO3  _C3_    29     1.52931   114.15610   174.35903
   36    35 S   O2Z  _O31    30     1.26362   116.07621    -0.74283
   37    35 S   O2Z  _O32    31     1.26433   114.40336   179.31786
   38    33 S   CT   _C17    38     1.55222   106.66135  -113.69064
   39    38 S   HC   _H43    39     1.09301   109.71248   177.54186
   40    38 S   HC   _H44    40     1.09307   110.43756   -66.22167
   41    33 S   CT   _C19    52     1.60847   113.33067   118.36747
   42    41 S   OM   _O17    53     1.32509   106.12540   -60.67852
   43    38 S   CM   _C5_    41     1.51154   114.25392    61.32648
   44    43 S   HC   _H23    42     1.08980   113.68333    63.86645
   45    41 S   CT   _C12    54     1.62345   113.71994   179.12464
   46    41 S   CT   _C15    77     1.55509   110.19288    54.23185
   47    46 S   HC   _H37    78     1.09712   113.14027   -59.18842
   48    46 S   HC   _H38    79     1.09527   112.41810  -177.92680
   49    46 S   HC   _H39    80     1.09471   111.71219    61.20048
   50    43 S   CM   _C6_    43     1.34696   128.36591  -117.25797
   51    45 S   CT   _C10    55     1.56337   113.70240    46.86426
   52    51 S   HC   _H30    56     1.09261   111.35551   -46.22111
   53    45 S   OH   _O20    75     1.44421   106.56178   -69.26705
   54    53 S   HO   _H46    76     0.97187   107.52486   -69.99908
   55    50 S   CT   _C13    44     1.50597   120.30740  -178.76838
   56    55 S   HC   _H31    45     1.09496   110.22238   120.84402
   57    55 S   HC   _H32    46     1.09420   110.40159  -119.29674
   58    55 S   HC   _H33    47     1.09511   112.40640     0.80381
   59    50 S   CT   _C14    48     1.50268   125.40017     1.47870
   60    59 S   HC   _H34    49     1.09470   110.07162   122.24422
   61    59 S   HC   _H35    50     1.09151   113.72941     2.22211
   62    59 S   HC   _H36    51     1.09499   110.06205  -118.50548
   63    51 S   CO4  _C4_    57     1.52350   110.85280    77.16912
   64    63 S   O    _O18    58     1.23127   121.53016  -130.21800
   65    51 S   OS   _O21    70     1.43748   109.28257  -166.10068
   66    63 S   CT   _C7_    59     1.51528   116.82375    54.57524
   67    66 S   HC   _H24    60     1.09587   107.56591    71.11164
   68    66 S   HC   _H25    61     1.09503   109.31358  -172.17940
   69    65 S   CT   _C16    71     1.42186   113.02938   156.62731
   70    69 S   HC   _H40    72     1.09330   108.20376   179.31672
   71    69 S   HC   _H41    73     1.09370   110.98707    60.39391
   72    69 S   HC   _H42    74     1.09422   110.40830   -62.13396
   73    66 S   CT   _C8_    62     1.52250   111.61327   -50.33851
   74    73 S   HC   _H26    63     1.09753   108.49426   168.27344
   75    73 S   HC   _H27    64     1.09332   110.42249   -77.30523
   76    45 S   C3T  _C11    65     1.55595   116.14918   170.84210
   77    76 S   C3T  _C9_    66     1.52586   120.10051   135.96837
   78    77 S   HC   _H28    67     1.08187   120.15360     2.62032
   79    77 S   HC   _H29    68     1.08335   119.07790   150.61649
   80    76 S   O3T  _O19    69     1.43337   116.02314    69.79693
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  17   8   2   1   1  11   5   4  17   8  10   3  21   6   2   1
   1   8  17   7   7   1   7   3   2   1   3   2   1   1  10   5
   6   8   5   4   3   2   1   1   7   4   3   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    41    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    43    41    42    45    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    43    44    50    41    42    45    51    76    53    46    47    48    49  
   38    39    40    43    41    42    45    46  
   36    37  
   37  
    0  
   39    40    43    44    50    55    59    41    42    45    46  
   40    43    44    50    41  
   43    44    50    41  
   42    45    51    52    63    73    76    77    80    65    53    54    46    47    48    49    43  
   45    51    76    53    46    47    48    49  
   44    50    55    56    57    58    59    60    61    62  
   50    55    59  
   51    52    63    64    66    73    74    75    76    77    78    79    80    65    69    53    54    46    47    48    49  
   47    48    49    51    53    76  
   48    49  
   49  
    0  
   55    56    57    58    59    60    61    62  
   52    63    64    66    67    68    73    76    77    80    65    69    70    71    72    53    54  
   63    64    66    76    65    69    53  
   54    63    65    73    76    77    80  
   76  
   56    57    58    59    60    61    62  
   57    58    59  
   58    59  
   59  
   60    61    62  
   61    62  
   62  
    0  
   64    66    67    68    73    74    75    76    65    69  
   66    67    68    73    65  
   69    70    71    72    66    76  
   67    68    73    74    75    76    77    80  
   68    73    74    75    76  
   73    74    75    76  
   70    71    72  
   71    72  
   72  
    0  
   74    75    76    77    78    79    80  
   75    76    77    80  
   76    77    80  
   77    78    79    80  
   78    79    80  
   79    80  
   80  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   4.2000   0.3000  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   42   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   43   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   44   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   46   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   51   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.4200   0.0150   0.030000   1.4250   1.2500   0.008598240   0.268726247
   53   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   54   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   55   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   64   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   65   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   66   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   77   3.5000   0.0660   0.056200   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   268.000  1.529
   33    41   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    43   317.000  1.510
   43    44   340.000  1.080
   43    50   549.000  1.340
   50    55   317.000  1.510
   50    59   317.000  1.510
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   340.000  1.090
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    62   340.000  1.090
   41    42   570.000  1.307
   41    45   268.000  1.529
   41    46   268.000  1.529
   45    51   268.000  1.529
   45    76   275.000  1.510
   45    53   320.000  1.410
   51    52   340.000  1.090
   51    63   317.000  1.522
   51    65   320.000  1.410
   63    64   570.000  1.229
   63    66   317.000  1.522
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    73   268.000  1.529
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   275.000  1.510
   76    77   260.000  1.509
   76    80   335.000  1.432
   77    78   340.000  1.088
   77    79   340.000  1.088
   77    80   335.000  1.432
   65    69   320.000  1.410
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   53    54   553.000  0.945
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    41    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    43    70.00000  112.02700
   33    41    42    50.00000  109.50000
   33    41    45    58.35000  112.70000
   33    41    46    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    43    44    35.00000  117.00000
   38    43    50    70.00000  124.00000
   40    38    39    33.00000  107.80000
   43    38    39    35.00000  109.50000
   43    38    40    35.00000  109.50000
   43    50    55    70.00000  124.00000
   43    50    59    70.00000  124.00000
   50    43    44    35.00000  120.00000
   50    55    56    35.00000  109.50000
   50    55    57    35.00000  109.50000
   50    55    58    35.00000  109.50000
   50    59    60    35.00000  109.50000
   50    59    61    35.00000  109.50000
   50    59    62    35.00000  109.50000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
   59    50    55    65.00000  117.92700
   61    59    60    33.00000  107.80000
   62    59    60    33.00000  107.80000
   62    59    61    33.00000  107.80000
   41    33    34    37.50000  110.70000
   41    33    38    58.35000  112.70000
   41    45    51    58.35000  112.70000
   41    45    76    70.00000  112.37300
   41    45    53    50.00000  109.50000
   41    46    47    37.50000  110.70000
   41    46    48    37.50000  110.70000
   41    46    49    37.50000  110.70000
   45    41    42    50.00000  109.50000
   45    51    52    37.50000  110.70000
   45    51    63    63.00000  111.10000
   45    51    65    50.00000  109.50000
   45    76    73    58.35000  112.70000
   45    76    77    60.00000  120.94000
   45    76    80    80.00000  116.47100
   45    53    54    55.00000  108.50000
   51    63    64    80.00000  120.40000
   51    63    66    70.00000  116.00000
   51    65    69    60.00000  109.50000
   63    51    52    35.00000  109.50000
   63    66    67    35.00000  109.50000
   63    66    68    35.00000  109.50000
   63    66    73    63.00000  111.10000
   66    63    64    80.00000  120.40000
   66    73    74    37.50000  110.70000
   66    73    75    37.50000  110.70000
   66    73    76    70.00000  112.37300
   68    66    67    33.00000  107.80000
   73    66    67    37.50000  110.70000
   73    66    68    37.50000  110.70000
   73    76    77    60.00000  120.94000
   73    76    80    80.00000  116.47100
   75    73    74    33.00000  107.80000
   76    45    51    70.00000  112.37300
   76    73    74    45.00000  109.38400
   76    73    75    45.00000  109.38400
   76    77    78    37.50000  117.20000
   76    77    79    37.50000  117.20000
   76    77    80    15.00000   60.43100
   76    80    77    15.00000   59.14900
   79    77    78    35.00000  114.30000
   80    76    77    15.00000   60.43100
   80    77    78    50.00000  114.27700
   80    77    79    50.00000  114.27700
   65    51    52    35.00000  109.50000
   65    51    63    90.00000  108.74100
   65    69    70    35.00000  109.50000
   65    69    71    35.00000  109.50000
   65    69    72    35.00000  109.50000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   53    45    51    50.00000  109.50000
   53    45    76    50.00000  109.50000
   46    41    42    50.00000  109.50000
   46    41    45    58.35000  112.70000
   48    46    47    33.00000  107.80000
   49    46    47    33.00000  107.80000
   49    46    48    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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    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    41   0.01700  1.0 1.0
   24    29    33    41  -0.23550 -1.0 2.0
   24    29    33    41   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    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  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    41    42   0.56750  1.0 1.0
   29    33    41    42  -0.07550 -1.0 2.0
   29    33    41    42   0.20000  1.0 3.0
   29    33    41    45   0.44750  1.0 1.0
   29    33    41    45  -0.17800 -1.0 2.0
   29    33    41    45   0.20200  1.0 3.0
   29    33    41    46   0.44750  1.0 1.0
   29    33    41    46  -0.17800 -1.0 2.0
   29    33    41    46   0.20200  1.0 3.0
   33    38    43    44   0.00000  1.0 1.0
   33    38    43    50   0.09850  1.0 1.0
   33    38    43    50   0.15250 -1.0 2.0
   33    38    43    50  -0.50650  1.0 3.0
   33    41    45    51   0.56750  1.0 1.0
   33    41    45    51  -0.07550 -1.0 2.0
   33    41    45    51   0.20000  1.0 3.0
   33    41    45    76   0.47050  1.0 1.0
   33    41    45    76   0.03900 -1.0 2.0
   33    41    45    76   0.20100  1.0 3.0
   33    41    45    53   0.86500  1.0 1.0
   33    41    45    53  -0.17500 -1.0 2.0
   33    41    45    53   0.20800  1.0 3.0
   33    41    46    47   0.15000  1.0 3.0
   33    41    46    48   0.15000  1.0 3.0
   33    41    46    49   0.15000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    43   0.15000  1.0 3.0
   34    33    41    42   0.23400  1.0 3.0
   34    33    41    45   0.15000  1.0 3.0
   34    33    41    46   0.15000  1.0 3.0
   38    33    41    42   0.62750  1.0 1.0
   38    33    41    42  -0.30950 -1.0 2.0
   38    33    41    42   0.27300  1.0 3.0
   38    33    41    45   0.56750  1.0 1.0
   38    33    41    45  -0.07550 -1.0 2.0
   38    33    41    45   0.20000  1.0 3.0
   38    33    41    46   0.56750  1.0 1.0
   38    33    41    46  -0.07550 -1.0 2.0
   38    33    41    46   0.20000  1.0 3.0
   38    43    50    55   7.00000 -1.0 2.0
   38    43    50    59   7.00000 -1.0 2.0
   39    38    43    44   0.33100  1.0 3.0
   39    38    43    50   0.00000  1.0 1.0
   40    38    43    44   0.33100  1.0 3.0
   40    38    43    50   0.00000  1.0 1.0
   43    50    55    56   0.00000  1.0 1.0
   43    50    55    57   0.00000  1.0 1.0
   43    50    55    58   0.00000  1.0 1.0
   43    50    59    60   0.00000  1.0 1.0
   43    50    59    61   0.00000  1.0 1.0
   43    50    59    62   0.00000  1.0 1.0
   44    43    50    55   7.00000 -1.0 2.0
   44    43    50    59   7.00000 -1.0 2.0
   55    50    59    60   0.34800  1.0 3.0
   55    50    59    61   0.34800  1.0 3.0
   55    50    59    62   0.34800  1.0 3.0
   59    50    55    56   0.34800  1.0 3.0
   59    50    55    57   0.34800  1.0 3.0
   59    50    55    58   0.34800  1.0 3.0
   41    33    38    39   0.15000  1.0 3.0
   41    33    38    40   0.15000  1.0 3.0
   41    33    38    43   0.34400  1.0 1.0
   41    33    38    43   0.09450 -1.0 2.0
   41    33    38    43   0.11100  1.0 3.0
   41    45    51    52   0.15000  1.0 3.0
   41    45    51    63  -0.95700  1.0 1.0
   41    45    51    63  -0.18200 -1.0 2.0
   41    45    51    63   0.29450  1.0 3.0
   41    45    51    65   0.62750  1.0 1.0
   41    45    51    65  -0.30950 -1.0 2.0
   41    45    51    65   0.27300  1.0 3.0
   41    45    76    73   0.56750  1.0 1.0
   41    45    76    73  -0.07550 -1.0 2.0
   41    45    76    73   0.20000  1.0 3.0
   41    45    76    77   0.07850  1.0 1.0
   41    45    76    77  -0.03950 -1.0 2.0
   41    45    76    77   0.67350  1.0 3.0
   41    45    76    80   0.02550  1.0 1.0
   41    45    76    80  -0.02600 -1.0 2.0
   41    45    76    80   1.20400  1.0 3.0
   41    45    53    54  -0.11600  1.0 1.0
   41    45    53    54  -0.09450 -1.0 2.0
   41    45    53    54   0.21250  1.0 3.0
   42    41    45    51   0.62750  1.0 1.0
   42    41    45    51  -0.30950 -1.0 2.0
   42    41    45    51   0.27300  1.0 3.0
   42    41    45    76  -0.26800  1.0 1.0
   42    41    45    76   0.69150 -1.0 2.0
   42    41    45    76  -0.48750  1.0 3.0
   42    41    45    53   3.69350  1.0 1.0
   42    41    45    53  -1.82950 -1.0 2.0
   42    41    46    47   0.23400  1.0 3.0
   42    41    46    48   0.23400  1.0 3.0
   42    41    46    49   0.23400  1.0 3.0
   45    41    46    47   0.15000  1.0 3.0
   45    41    46    48   0.15000  1.0 3.0
   45    41    46    49   0.15000  1.0 3.0
   45    51    63    64   0.30150 -1.0 2.0
   45    51    63    66   0.60050  1.0 1.0
   45    51    63    66   0.05600 -1.0 2.0
   45    51    63    66   0.26150  1.0 3.0
   45    51    65    69   0.06250  1.0 1.0
   45    51    65    69  -0.01100 -1.0 2.0
   45    51    65    69   0.28050  1.0 3.0
   45    76    77    78   0.15000  1.0 3.0
   45    76    77    79   0.15000  1.0 3.0
   45    76   -77    80   0.02550  1.0 1.0
   45    76   -77    80  -0.02600 -1.0 2.0
   45    76   -77    80   1.20400  1.0 3.0
   45    76   -80    77   0.06250  1.0 1.0
   45    76   -80    77  -0.01100 -1.0 2.0
   45    76   -80    77   0.28050  1.0 3.0
   51    45    76    73   0.56750  1.0 1.0
   51    45    76    73  -0.07550 -1.0 2.0
   51    45    76    73   0.20000  1.0 3.0
   51    45    76    77   0.07850  1.0 1.0
   51    45    76    77  -0.03950 -1.0 2.0
   51    45    76    77   0.67350  1.0 3.0
   51    45    76    80   0.02550  1.0 1.0
   51    45    76    80  -0.02600 -1.0 2.0
   51    45    76    80   1.20400  1.0 3.0
   51    45    53    54  -0.11600  1.0 1.0
   51    45    53    54  -0.09450 -1.0 2.0
   51    45    53    54   0.21250  1.0 3.0
   51    63    66    67   0.00000  1.0 1.0
   51    63    66    68   0.00000  1.0 1.0
   51    63   -66    73   0.60050  1.0 1.0
   51    63   -66    73   0.05600 -1.0 2.0
   51    63   -66    73   0.26150  1.0 3.0
   51    65    69    70   0.37050  1.0 3.0
   51    65    69    71   0.37050  1.0 3.0
   51    65    69    72   0.37050  1.0 3.0
   52    51    63    64   0.00000  1.0 1.0
   52    51    63    66   0.00000  1.0 1.0
   52    51    65    69   0.37050  1.0 3.0
   63    51    65    69  -1.11000  1.0 1.0
   63    51    65    69   0.50250 -1.0 2.0
   63    51    65    69   0.47450  1.0 3.0
   63    66    73    74  -0.11250  1.0 3.0
   63    66    73    75  -0.11250  1.0 3.0
   63    66    73    76  -0.95700  1.0 1.0
   63    66    73    76  -0.18200 -1.0 2.0
   63    66    73    76   0.29450  1.0 3.0
   64    63    66    67   0.00000  1.0 1.0
   64    63    66    68   0.00000  1.0 1.0
   64    63    66    73   0.30150 -1.0 2.0
   66    73   -76    45   0.56750  1.0 1.0
   66    73   -76    45  -0.07550 -1.0 2.0
   66    73   -76    45   0.20000  1.0 3.0
   66    73    76    77   0.07850  1.0 1.0
   66    73    76    77  -0.03950 -1.0 2.0
   66    73    76    77   0.67350  1.0 3.0
   66    73    76    80   0.02550  1.0 1.0
   66    73    76    80  -0.02600 -1.0 2.0
   66    73    76    80   1.20400  1.0 3.0
   67    66    73    74   0.15000  1.0 3.0
   67    66    73    75   0.15000  1.0 3.0
   67    66    73    76   0.15000  1.0 3.0
   68    66    73    74   0.15000  1.0 3.0
   68    66    73    75   0.15000  1.0 3.0
   68    66    73    76   0.15000  1.0 3.0
   73    76    77    78   0.15000  1.0 3.0
   73    76    77    79   0.15000  1.0 3.0
   73    76   -77    80   0.02550  1.0 1.0
   73    76   -77    80  -0.02600 -1.0 2.0
   73    76   -77    80   1.20400  1.0 3.0
   73    76   -80    77   0.06250  1.0 1.0
   73    76   -80    77  -0.01100 -1.0 2.0
   73    76   -80    77   0.28050  1.0 3.0
   74    73    76    45   0.15000  1.0 3.0
   74    73    76    77   0.15000  1.0 3.0
   74    73    76    80   0.23400  1.0 3.0
   75    73    76    45   0.15000  1.0 3.0
   75    73    76    77   0.15000  1.0 3.0
   75    73    76    80   0.23400  1.0 3.0
   76    45    51    52   0.15000  1.0 3.0
   76    45   -51    63  -0.95700  1.0 1.0
   76    45   -51    63  -0.18200 -1.0 2.0
   76    45   -51    63   0.29450  1.0 3.0
   76    45    51    65  -0.26800  1.0 1.0
   76    45    51    65   0.69150 -1.0 2.0
   76    45    51    65  -0.48750  1.0 3.0
   76    45    53    54  -0.11600  1.0 1.0
   76    45    53    54  -0.09450 -1.0 2.0
   76    45    53    54   0.21250  1.0 3.0
   78    77   -80    76   0.36800  1.0 3.0
   79    77   -80    76   0.36800  1.0 3.0
   80    76   -77    78   0.23400  1.0 3.0
   80    76   -77    79   0.23400  1.0 3.0
   65    51    63    64   0.30150 -1.0 2.0
   65    51    63    66   0.55300  1.0 1.0
   65    51    63    66   1.25850 -1.0 2.0
   65    51    63    66  -0.23600  1.0 3.0
   53    45    51    52   0.23400  1.0 3.0
   53    45    51    63  -0.09450  1.0 1.0
   53    45    51    63  -1.12950 -1.0 2.0
   53    45    51    63   0.54000  1.0 3.0
   53    45    51    65   3.69350  1.0 1.0
   53    45    51    65  -1.82950 -1.0 2.0
   53    45    76    73   0.86500  1.0 1.0
   53    45    76    73  -0.17500 -1.0 2.0
   53    45    76    73   0.20800  1.0 3.0
   53    45    76    77   0.86500  1.0 1.0
   53    45    76    77  -0.17500 -1.0 2.0
   53    45    76    77   0.20800  1.0 3.0
   53    45    76    80   3.69350  1.0 1.0
   53    45    76    80  -1.82950 -1.0 2.0
   46    41    45    51   0.56750  1.0 1.0
   46    41    45    51  -0.07550 -1.0 2.0
   46    41    45    51   0.20000  1.0 3.0
   46    41    45    76   0.47050  1.0 1.0
   46    41    45    76   0.03900 -1.0 2.0
   46    41    45    76   0.20100  1.0 3.0
   46    41    45    53   0.86500  1.0 1.0
   46    41    45    53  -0.17500 -1.0 2.0
   46    41    45    53   0.20800  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   38    44    43    50  15.00000 -1.0 2.0
   55    59    50    43  15.00000 -1.0 2.0
   51    66    63    64  10.50000 -1.0 2.0
END
