* LIGAND DATABASE FILE (OPLS2005)
*
001      81    82    149    229     443
    1     0 S   NP   _N1_     1    28.35948    97.35799   -21.43077
    2     1 S   H    _HN1     2     1.02773   102.21429  -133.00294
    3     1 S   H    _H1_     3     1.02949    71.53161   -27.51161
    4     1 S   H    _H2_     4     1.02829    40.23862   123.64607
    5     1 S   CT   _CA1     5     1.50183   142.02102    72.22236
    6     5 S   HC   _HA1     6     1.09573   105.18027    92.14294
    7     5 S   CO3  _C1_     7     1.53793   112.03628   -28.00352
    8     7 S   O2Z  _O11     8     1.26387   114.99348   -48.57168
    9     7 S   O2Z  _O12     9     1.26202   114.93073   130.00368
   10     5 S   CT   _CB1    10     1.53055   107.34321  -149.99957
   11    10 S   HC   HB11    11     1.09840   109.43605   -48.97641
   12    10 S   HC   HB12    12     1.09809   110.44838    67.58799
   13    10 S   CT   _CG1    13     1.53042   112.66248  -169.87954
   14    13 S   HC   HG11    14     1.09581   110.65996   -64.54446
   15    13 S   HC   HG12    15     1.09656   109.82784    54.70295
   16    13 S   C    _CD1    16     1.51855   111.91241   175.23696
   17    16 S   O    _OE1    17     1.22813   123.21145     9.47590
   18    16 S   N    _N2_    18     1.38434   112.02607  -170.85477
   19    18 S   H    _HN2    19     1.01841   119.40431    -1.11382
   20    18 S   CT1  _CA2    20     1.45815   122.75189  -179.51061
   21    20 S   HC   _HA2    21     1.09740   108.40134    35.55178
   22    20 S   C    _C2_    22     1.53022   107.66930   -81.88258
   23    22 S   O    _O2_    23     1.22966   123.22057   -26.37427
   24    20 S   CT   _CB2    32     1.53251   112.13759   158.52369
   25    24 S   HC   HB21    33     1.09296   109.52417    60.34171
   26    24 S   HC   HB22    34     1.09541   110.37450   177.90351
   27    22 S   N    _N3_    24     1.38549   112.45184   156.32017
   28    27 S   H    _HN3    25     1.01643   120.32759    -2.28353
   29    24 S   S    _SG2    35     1.82868   111.07286   -62.90851
   30    27 S   CT   _CA3    26     1.45336   122.47542   178.52966
   31    30 S   HC   HA31    27     1.09567   107.80130   -55.80809
   32    30 S   HC   HA32    28     1.09561   107.62007    60.52332
   33    29 S   CT   _C13    36     1.90401   101.80291   140.64041
   34    30 S   CO3  _C3_    29     1.52883   114.33184  -177.73203
   35    34 S   O2Z  _O31    30     1.26338   116.08669    -0.77380
   36    34 S   O2Z  _O32    31     1.26442   114.40685   179.22066
   37    33 S   CT   _C12    37     1.57661   103.81578    66.16362
   38    37 S   HC   _H17    38     1.10023   107.69259    55.16730
   39    37 S   HC   _H18    39     1.09694   110.38101   -59.65265
   40    33 S   CT   _C14    59     1.60269   113.23414   -57.35694
   41    40 S   OM   _O37    60     1.32759   110.84740   -40.77774
   42    40 S   HC   _H5_    61     1.09711   103.36148    85.11454
   43    33 S   CT   _C20    78     1.54711   103.27402  -179.43386
   44    43 S   HC   _H21    79     1.09633   111.81987    64.12944
   45    43 S   HC   _H22    80     1.09719   111.66757   -56.52150
   46    43 S   HC   _H23    81     1.09349   112.29046  -175.53139
   47    37 S   CT   _C11    40     1.54142   118.78824   175.29739
   48    47 S   HC   _H15    41     1.09916   106.98364  -151.02094
   49    47 S   HC   _H16    42     1.09303   109.93824   -36.92342
   50    47 S   CT   _C10    43     1.54684   113.00931    90.10451
   51    50 S   HC   _H4_    44     1.09097   109.49069   -24.57831
   52    50 S   CM   _C8_    45     1.51843   113.95660  -146.80751
   53    50 S   OS   _O38    75     1.43807   107.59734    91.92174
   54    52 S   CT   _C7_    46     1.51871   117.15926   135.45721
   55    54 S   HC   _H11    47     1.09715   109.48905    36.65571
   56    54 S   HC   _H12    48     1.09919   107.50974   149.87236
   57    52 S   CM   _C9_    72     1.34463   122.21756   -47.50425
   58    57 S   HC   _H13    73     1.08491   121.56470     1.01972
   59    57 S   HC   _H14    74     1.08511   121.39973  -178.60731
   60    53 S   OH   _O39    76     1.45639   106.46210  -152.26321
   61    60 S   HO   _H24    77     0.97280    95.89055  -102.77118
   62    54 S   CT   _C6_    49     1.55061   117.67961   -88.86000
   63    62 S   HC   _H3_    50     1.09967   106.26021  -169.86676
   64    62 S   CT   _C16    51     1.55426   115.05537    72.16002
   65    64 S   HC   _H7_    52     1.09615   108.68263    45.43164
   66    62 S   OS   _O34    65     1.44658   109.89532   -52.54283
   67    64 S   CM   _C17    53     1.49508   110.43732   167.19348
   68    66 S   CO4  _C5_    66     1.36154   117.94440   -82.95129
   69    68 S   O    _O33    67     1.22298   126.50949     0.62870
   70    67 S   CO4  _C19    54     1.47540   109.53118   100.00088
   71    70 S   O    _O35    55     1.21782   126.93639  -167.97193
   72    67 S   CM   _C18    62     1.33572   128.22395   -82.21993
   73    72 S   HC   _H19    63     1.08473   120.75358     1.11487
   74    72 S   HC   _H20    64     1.08499   121.65941  -178.60815
   75    68 S   CT   _C4_    68     1.49824   109.37908  -179.62675
   76    75 S   HC   _H8_    69     1.09290   109.79789   -61.97127
   77    75 S   HC   _H9_    70     1.09374   109.37294   178.91088
   78    75 S   HC   _H10    71     1.09299   109.82401    59.90721
   79    70 S   OS   _O36    56     1.36239   107.06532    10.54999
   80    64 S   CT   _C15    57     1.53706   114.92816   -80.94773
   81    80 S   HC   _H6_    58     1.08382   108.51875    18.17468
  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
  18   2   1   1  17   7   6  15   6   5   5   2   1   1   9   5
   4  12   5  12   4  13   6   5   3   1   1   1   1  13   6  12
   7   8   8   5   4   7   3   4   1   1   3   2   1   1   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    40    43    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    47    80    40    41    42    43    44    45    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    47    48    49    50    64    79    80    81    40    41    42    43    44    45    46  
   35    36  
   36  
    0  
   38    39    47    48    49    50    51    52    80    40    41    42    53    43    44    45    46  
   39    47    48    49    50    40    43  
   47    48    49    50    40    43  
   41    42    43    44    45    46    47    62    64    65    67    70    79    80    81  
   42    43    64    79    80    81  
   43    64    79    80    81  
   44    45    46    47    80  
   45    46  
   46  
    0  
   48    49    50    51    52    54    57    53    60  
   49    50    51    52    53  
   50    51    52    53  
   51    52    54    55    56    62    57    58    59    53    60    61  
   52    54    57    53    60  
   54    55    56    62    63    64    66    57    58    59    53    60  
   60    61    54    57  
   55    56    62    63    64    65    67    80    66    68    57    58    59  
   56    62    63    64    66    57  
   62    63    64    66    57  
   58    59    62  
   59  
    0  
   61  
    0  
   63    64    65    67    70    79    80    81    72    66    68    69    75  
   64    65    67    80    66    68  
   65    67    70    71    79    80    81    72    73    74    66    68  
   67    70    79    80    81    72    66  
   68    69    75    76    77    78    67    80  
   70    71    79    80    81    72    73    74  
   69    75    76    77    78  
   75    76    77    78  
   71    79    80    81    72    73    74  
   79    80    72  
   73    74    79    80  
   74  
    0  
   76    77    78  
   77    78  
   78  
    0  
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   41   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   42   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   53   2.9000   0.1400  -0.200000   1.5900   1.4000   0.020110767  -0.896042159
   54   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   58   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   59   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   60   3.1200   0.1700  -0.418000   1.7660   1.5600   0.021068034  -0.322181743
   61   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   62   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   64   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   67   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   68   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   71   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   72   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   73   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   74   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   77   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   78   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   79   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   80   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.4200   0.0150   0.030000   1.3810   1.2100   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    40   268.000  1.529
   33    43   268.000  1.529
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    47   268.000  1.529
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   268.000  1.529
   50    51   340.000  1.090
   50    52   317.000  1.510
   50    53   320.000  1.410
   52    54   317.000  1.510
   52    57   549.000  1.340
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    62   268.000  1.529
   62    63   340.000  1.090
   62    64   268.000  1.529
   62    66   320.000  1.410
   64    65   340.000  1.090
   64    67   317.000  1.510
   64    80   268.000  1.529
   67    70   320.000  1.462
   67    72   549.000  1.340
   70    71   570.000  1.229
   70    79   214.000  1.327
   79    80   320.000  1.410
   80    81   340.000  1.090
   80    40   268.000  1.529
   40    41   570.000  1.307
   40    42   340.000  1.090
   72    73   340.000  1.080
   72    74   340.000  1.080
   66    68   214.000  1.327
   68    69   570.000  1.229
   68    75   317.000  1.522
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    78   340.000  1.090
   57    58   340.000  1.080
   57    59   340.000  1.080
   53    60   295.000  1.451
   60    61   553.000  0.945
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   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    40    75.00000  111.63000
   29    33    43    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    47    58.35000  112.70000
   33    40    80    58.35000  112.70000
   33    40    41    50.00000  109.50000
   33    40    42    37.50000  110.70000
   33    43    44    37.50000  110.70000
   33    43    45    37.50000  110.70000
   33    43    46    37.50000  110.70000
   37    47    48    37.50000  110.70000
   37    47    49    37.50000  110.70000
   37    47    50    58.35000  112.70000
   39    37    38    33.00000  107.80000
   47    37    38    37.50000  110.70000
   47    37    39    37.50000  110.70000
   47    50    51    37.50000  110.70000
   47    50    52    70.00000  112.02700
   47    50    53    50.00000  109.50000
   49    47    48    33.00000  107.80000
   50    47    48    37.50000  110.70000
   50    47    49    37.50000  110.70000
   50    52    54    65.00000  117.92700
   50    52    57    70.00000  124.00000
   50    53    60   125.00000  106.88800
   52    50    51    35.00000  109.50000
   52    54    55    35.00000  109.50000
   52    54    56    35.00000  109.50000
   52    54    62    70.00000  112.02700
   52    57    58    35.00000  120.00000
   52    57    59    35.00000  120.00000
   54    62    63    37.50000  110.70000
   54    62    64    58.35000  112.70000
   54    62    66    50.00000  109.50000
   56    54    55    33.00000  107.80000
   62    54    55    37.50000  110.70000
   62    54    56    37.50000  110.70000
   62    64    65    37.50000  110.70000
   62    64    67    70.00000  112.02700
   62    64    80    58.35000  112.70000
   62    66    68    83.00000  116.90000
   64    62    63    37.50000  110.70000
   64    67    70    65.00000  116.34900
   64    67    72    70.00000  124.00000
   64    80    79    50.00000  109.50000
   64    80    81    37.50000  110.70000
   64    80    40    58.35000  112.70000
   67    64    65    35.00000  109.50000
   67    70    71    80.00000  123.72100
   67    70    79    90.00000  111.29400
   67    72    73    35.00000  120.00000
   67    72    74    35.00000  120.00000
   70    79    80    83.00000  116.90000
   79    70    71    83.00000  123.40000
   79    80    81    35.00000  109.50000
   79    80    40    50.00000  109.50000
   80    64    65    37.50000  110.70000
   80    64    67    70.00000  112.02700
   80    40    41    50.00000  109.50000
   80    40    42    37.50000  110.70000
   40    33    37    58.35000  112.70000
   40    80    81    37.50000  110.70000
   42    40    41    45.00000  125.66300
   72    67    70    65.00000  118.96000
   74    72    73    35.00000  117.00000
   66    62    63    35.00000  109.50000
   66    62    64    50.00000  109.50000
   66    68    69    83.00000  123.40000
   66    68    75    81.00000  111.40000
   68    75    76    35.00000  109.50000
   68    75    77    35.00000  109.50000
   68    75    78    35.00000  109.50000
   75    68    69    80.00000  120.40000
   77    75    76    33.00000  107.80000
   78    75    76    33.00000  107.80000
   78    75    77    33.00000  107.80000
   57    52    54    70.00000  124.00000
   59    57    58    35.00000  117.00000
   53    50    51    35.00000  109.50000
   53    50    52    85.00000  110.90400
   53    60    61    90.00000  100.86400
   43    33    37    58.35000  112.70000
   43    33    40    58.35000  112.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    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    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
   24    29    33    43   0.01700  1.0 1.0
   24    29    33    43  -0.23550 -1.0 2.0
   24    29    33    43   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    47   0.44750  1.0 1.0
   29    33    37    47  -0.17800 -1.0 2.0
   29    33    37    47   0.20200  1.0 3.0
   29    33    40    80   0.44750  1.0 1.0
   29    33    40    80  -0.17800 -1.0 2.0
   29    33    40    80   0.20200  1.0 3.0
   29    33    40    41   0.56750  1.0 1.0
   29    33    40    41  -0.07550 -1.0 2.0
   29    33    40    41   0.20000  1.0 3.0
   29    33    40    42   0.15000  1.0 3.0
   29    33    43    44   0.15000  1.0 3.0
   29    33    43    45   0.15000  1.0 3.0
   29    33    43    46   0.15000  1.0 3.0
   33    37    47    48   0.15000  1.0 3.0
   33    37    47    49   0.15000  1.0 3.0
   33    37    47    50   0.56750  1.0 1.0
   33    37    47    50  -0.07550 -1.0 2.0
   33    37    47    50   0.20000  1.0 3.0
   37    33    40    80   0.56750  1.0 1.0
   37    33    40    80  -0.07550 -1.0 2.0
   37    33    40    80   0.20000  1.0 3.0
   37    33    40    41   0.62750  1.0 1.0
   37    33    40    41  -0.30950 -1.0 2.0
   37    33    40    41   0.27300  1.0 3.0
   37    33    40    42   0.15000  1.0 3.0
   37    33    43    44   0.15000  1.0 3.0
   37    33    43    45   0.15000  1.0 3.0
   37    33    43    46   0.15000  1.0 3.0
   37    47    50    51   0.15000  1.0 3.0
   37    47    50    52   0.34400  1.0 1.0
   37    47    50    52   0.09450 -1.0 2.0
   37    47    50    52   0.11100  1.0 3.0
   37    47    50    53   0.62750  1.0 1.0
   37    47    50    53  -0.30950 -1.0 2.0
   37    47    50    53   0.27300  1.0 3.0
   38    37    47    48   0.15000  1.0 3.0
   38    37    47    49   0.15000  1.0 3.0
   38    37    47    50   0.15000  1.0 3.0
   39    37    47    48   0.15000  1.0 3.0
   39    37    47    49   0.15000  1.0 3.0
   39    37    47    50   0.15000  1.0 3.0
   47    50    52    54   0.46850  1.0 1.0
   47    50    52    54   0.08550 -1.0 2.0
   47    50    52    54   0.09800  1.0 3.0
   47    50    52    57   0.09850  1.0 1.0
   47    50    52    57   0.15250 -1.0 2.0
   47    50    52    57  -0.50650  1.0 3.0
   47    50    53    60   0.37500  1.0 3.0
   48    47    50    51   0.15000  1.0 3.0
   48    47    50    52   0.15000  1.0 3.0
   48    47    50    53   0.23400  1.0 3.0
   49    47    50    51   0.15000  1.0 3.0
   49    47    50    52   0.15000  1.0 3.0
   49    47    50    53   0.23400  1.0 3.0
   50    52    54    55   0.34800  1.0 3.0
   50    52    54    56   0.34800  1.0 3.0
   50    52    54    62   0.46850  1.0 1.0
   50    52    54    62   0.08550 -1.0 2.0
   50    52    54    62   0.09800  1.0 3.0
   50    52    57    58   7.00000 -1.0 2.0
   50    52    57    59   7.00000 -1.0 2.0
   50    53    60    61  -2.50000 -1.0 2.0
   51    50    52    54   0.34800  1.0 3.0
   51    50    52    57   0.00000  1.0 1.0
   51    50    53    60   0.37500  1.0 3.0
   52    50    53    60   0.37500  1.0 3.0
   52    54    62    63   0.15000  1.0 3.0
   52    54    62    64   0.34400  1.0 1.0
   52    54    62    64   0.09450 -1.0 2.0
   52    54    62    64   0.11100  1.0 3.0
   52    54    62    66   0.61850  1.0 1.0
   52    54    62    66  -0.22750 -1.0 2.0
   52    54    62    66   0.15300  1.0 3.0
   54    52    57    58   7.00000 -1.0 2.0
   54    52    57    59   7.00000 -1.0 2.0
   54    62    64    65   0.15000  1.0 3.0
   54    62    64    67   0.34400  1.0 1.0
   54    62    64    67   0.09450 -1.0 2.0
   54    62    64    67   0.11100  1.0 3.0
   54    62    64    80   0.56750  1.0 1.0
   54    62    64    80  -0.07550 -1.0 2.0
   54    62    64    80   0.20000  1.0 3.0
   54    62    66    68  -0.25900  1.0 1.0
   54    62    66    68  -0.47000 -1.0 2.0
   54    62    66    68   0.11750  1.0 3.0
   55    54    62    63   0.15000  1.0 3.0
   55    54    62    64   0.15000  1.0 3.0
   55    54    62    66   0.23400  1.0 3.0
   56    54    62    63   0.15000  1.0 3.0
   56    54    62    64   0.15000  1.0 3.0
   56    54    62    66   0.23400  1.0 3.0
   62    64    67    70   0.09700  1.0 1.0
   62    64    67    70   0.15600 -1.0 2.0
   62    64    67    70  -0.50800  1.0 3.0
   62    64    67    72   0.09850  1.0 1.0
   62    64    67    72   0.15250 -1.0 2.0
   62    64    67    72  -0.50650  1.0 3.0
   62    64    80    79   0.62750  1.0 1.0
   62    64    80    79  -0.30950 -1.0 2.0
   62    64    80    79   0.27300  1.0 3.0
   62    64    80    81   0.15000  1.0 3.0
   62    64    80    40   0.56750  1.0 1.0
   62    64    80    40  -0.07550 -1.0 2.0
   62    64    80    40   0.20000  1.0 3.0
   62    66    68    69   3.00000 -1.0 2.0
   62    66    68    75   1.63150  1.0 1.0
   62    66    68    75   2.92000 -1.0 2.0
   63    62    64    65   0.15000  1.0 3.0
   63    62    64    67   0.15000  1.0 3.0
   63    62    64    80   0.15000  1.0 3.0
   63    62    66    68   0.08050  1.0 3.0
   64    62    66    68  -0.25900  1.0 1.0
   64    62    66    68  -0.47000 -1.0 2.0
   64    62    66    68   0.11750  1.0 3.0
   64    67    70    71  -0.64400  1.0 1.0
   64    67    70    71   0.26850 -1.0 2.0
   64    67   -70    79  -0.15000  1.0 1.0
   64    67   -70    79   0.89550 -1.0 2.0
   64    67   -70    79  -0.06900  1.0 3.0
   64    67    72    73   7.00000 -1.0 2.0
   64    67    72    74   7.00000 -1.0 2.0
   64    80    40    33   0.56750  1.0 1.0
   64    80    40    33  -0.07550 -1.0 2.0
   64    80    40    33   0.20000  1.0 3.0
   64    80    40    41   0.62750  1.0 1.0
   64    80    40    41  -0.30950 -1.0 2.0
   64    80    40    41   0.27300  1.0 3.0
   64    80    40    42   0.15000  1.0 3.0
   65    64    67    70   0.15000  1.0 3.0
   65    64    67    72   0.00000  1.0 1.0
   65    64    80    79   0.23400  1.0 3.0
   65    64    80    81   0.15000  1.0 3.0
   65    64    80    40   0.15000  1.0 3.0
   67    64   -80    79   0.61850  1.0 1.0
   67    64   -80    79  -0.22750 -1.0 2.0
   67    64   -80    79   0.15300  1.0 3.0
   67    64    80    81   0.15000  1.0 3.0
   67    64    80    40   0.34400  1.0 1.0
   67    64    80    40   0.09450 -1.0 2.0
   67    64    80    40   0.11100  1.0 3.0
   67    70   -79    80   2.00000 -1.0 2.0
   70    67    72    73   7.00000 -1.0 2.0
   70    67    72    74   7.00000 -1.0 2.0
   70    79   -80    64  -0.25900  1.0 1.0
   70    79   -80    64  -0.47000 -1.0 2.0
   70    79   -80    64   0.11750  1.0 3.0
   70    79    80    81   0.08050  1.0 3.0
   70    79    80    40  -0.25900  1.0 1.0
   70    79    80    40  -0.47000 -1.0 2.0
   70    79    80    40   0.11750  1.0 3.0
   71    70    79    80   3.00000 -1.0 2.0
   79    80    40    33   0.62750  1.0 1.0
   79    80    40    33  -0.30950 -1.0 2.0
   79    80    40    33   0.27300  1.0 3.0
   79    80    40    41   1.11900  1.0 1.0
   79    80    40    41  -1.16350 -1.0 2.0
   79    80    40    41  -0.34150  1.0 3.0
   79    80    40    42   0.23400  1.0 3.0
   80    64   -67    70   0.09700  1.0 1.0
   80    64   -67    70   0.15600 -1.0 2.0
   80    64   -67    70  -0.50800  1.0 3.0
   80    64    67    72   0.09850  1.0 1.0
   80    64    67    72   0.15250 -1.0 2.0
   80    64    67    72  -0.50650  1.0 3.0
   81    80    40    33   0.15000  1.0 3.0
   81    80    40    41   0.23400  1.0 3.0
   81    80    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    47   0.56750  1.0 1.0
   40    33    37    47  -0.07550 -1.0 2.0
   40    33    37    47   0.20000  1.0 3.0
   40    33    43    44   0.15000  1.0 3.0
   40    33    43    45   0.15000  1.0 3.0
   40    33    43    46   0.15000  1.0 3.0
   72    67    70    71   1.00000 -1.0 2.0
   72    67    70    79  -0.56150  1.0 1.0
   72    67    70    79   2.19150 -1.0 2.0
   66    62    64    65   0.23400  1.0 3.0
   66    62    64    67   0.61850  1.0 1.0
   66    62    64    67  -0.22750 -1.0 2.0
   66    62    64    67   0.15300  1.0 3.0
   66    62    64    80   0.62750  1.0 1.0
   66    62    64    80  -0.30950 -1.0 2.0
   66    62    64    80   0.27300  1.0 3.0
   66    68    75    76   0.00000  1.0 1.0
   66    68    75    77   0.00000  1.0 1.0
   66    68    75    78   0.00000  1.0 1.0
   69    68    75    76   0.00000  1.0 1.0
   69    68    75    77   0.00000  1.0 1.0
   69    68    75    78   0.00000  1.0 1.0
   57    52    54    55   0.00000  1.0 1.0
   57    52    54    56   0.00000  1.0 1.0
   57    52    54    62   0.09850  1.0 1.0
   57    52    54    62   0.15250 -1.0 2.0
   57    52    54    62  -0.50650  1.0 3.0
   53    50    52    54   0.09700  1.0 1.0
   53    50    52    54   0.15600 -1.0 2.0
   53    50    52    54  -0.50800  1.0 3.0
   53    50    52    57   0.39000  1.0 1.0
   53    50    52    57  -0.05800 -1.0 2.0
   53    50    52    57  -0.55150  1.0 3.0
   43    33    37    38   0.15000  1.0 3.0
   43    33    37    39   0.15000  1.0 3.0
   43    33    37    47   0.56750  1.0 1.0
   43    33    37    47  -0.07550 -1.0 2.0
   43    33    37    47   0.20000  1.0 3.0
   43    33    40    80   0.56750  1.0 1.0
   43    33    40    80  -0.07550 -1.0 2.0
   43    33    40    80   0.20000  1.0 3.0
   43    33    40    41   0.62750  1.0 1.0
   43    33    40    41  -0.30950 -1.0 2.0
   43    33    40    41   0.27300  1.0 3.0
   43    33    40    42   0.15000  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
   50    54    52    57   1.10000 -1.0 2.0
   64    70    67    72   1.10000 -1.0 2.0
   67    79    70    71  10.50000 -1.0 2.0
   73    74    72    67   1.10000 -1.0 2.0
   66    75    68    69  10.50000 -1.0 2.0
   58    59    57    52   1.10000 -1.0 2.0
END
