* LIGAND DATABASE FILE (OPLS2005)
*
001      87    89    165    253     488
    1     0 S   NP   _N1_     1    29.45368    97.77300   -20.88829
    2     1 S   H    _HN1     2     1.02794    72.41808   -50.55001
    3     1 S   H    _H1_     3     1.02952    86.83152    59.73532
    4     1 S   H    _H2_     4     1.02841    49.46662   175.56306
    5     1 S   CT   _CA1     5     1.50040   158.23510  -156.33731
    6     5 S   HC   _HA1     6     1.09587   105.29117    36.72883
    7     5 S   CO3  _C1_     7     1.53818   112.35732   -83.42358
    8     7 S   O2Z  _O11     8     1.26346   115.17880   -49.96120
    9     7 S   O2Z  _O12     9     1.26262   114.88637   129.57101
   10     5 S   CT   _CB1    10     1.53119   107.44994   154.39936
   11    10 S   HC   HB11    11     1.09801   109.37298   -53.36139
   12    10 S   HC   HB12    12     1.09833   110.45916    63.20359
   13    10 S   CT   _CG1    13     1.52930   112.44564  -174.69134
   14    13 S   HC   HG11    14     1.09432   109.87815   -59.68569
   15    13 S   HC   HG12    15     1.09604   110.43568    59.26385
   16    13 S   C    _CD1    16     1.51680   112.09339   179.41050
   17    16 S   O    _OE1    17     1.22748   122.95224   -24.68876
   18    16 S   N    _N2_    18     1.38424   111.81329   156.58339
   19    18 S   H    _HN2    19     1.01757   119.36143    -0.07913
   20    18 S   CT1  _CA2    20     1.46146   123.83295  -178.34791
   21    20 S   HC   _HA2    21     1.09717   109.36051   -15.25873
   22    20 S   C    _C2_    22     1.53427   108.43505  -131.07763
   23    22 S   O    _O2_    23     1.23037   122.45308  -149.93939
   24    20 S   CT   _CB2    32     1.53339   110.97116   107.01369
   25    24 S   HC   HB21    33     1.09532   110.06329    52.98507
   26    24 S   HC   HB22    34     1.09500   110.73775   172.12710
   27    22 S   N    _N3_    24     1.38384   113.55221    37.38899
   28    27 S   H    _HN3    25     1.01657   119.40173    -3.48981
   29    24 S   S    _SG2    35     1.82380   111.58041   -68.30840
   30    27 S   CT   _CA3    26     1.45272   123.07825   177.38783
   31    30 S   HC   HA31    27     1.09549   107.48590   -65.44774
   32    30 S   HC   HA32    28     1.09566   107.97272    50.95734
   33    29 S   CT   _C11    36     1.83098    99.03586   163.22952
   34    33 S   HC   _H7_    37     1.09481   105.99778    38.82490
   35    30 S   CO3  _C3_    29     1.52910   114.19554   172.98021
   36    35 S   O2Z  _O31    30     1.26348   116.06872     0.21306
   37    35 S   O2Z  _O32    31     1.26434   114.39862  -179.69099
   38    33 S   CM   _C12    38     1.52536   110.48476   156.92676
   39    33 S   OS   _O33    53     1.43455   113.88186   -74.91079
   40    38 S   CT   _C8_    39     1.51774   115.81731    90.93248
   41    40 S   HC   _H4_    40     1.10018   109.02817   147.70166
   42    38 S   CMA  _C13    81     1.36983   122.11446   -91.70857
   43    42 S   OM   _O34    82     1.26998   125.30689     1.51038
   44    40 S   CT   _C7_    41     1.52806   115.53031   -91.34878
   45    44 S   HC   _H18    42     1.09480   112.25197    52.06983
   46    44 S   HC   _H19    43     1.09451   112.47580   -70.13617
   47    42 S   OS   _O35    83     1.42082   111.57037   179.24827
   48    44 S   CT   _C6_    44     1.52276   102.26247   169.93788
   49    48 S   HC   _H16    45     1.09693   109.70753    80.47081
   50    48 S   HC   _H17    46     1.09462   111.75252  -160.28440
   51    47 S   CT   _C14    84     1.42685   114.63179   147.40377
   52    51 S   HC   _H20    85     1.09405   107.74858  -171.91806
   53    51 S   HC   _H21    86     1.09480   111.02949    70.18277
   54    51 S   HC   _H22    87     1.09532   111.11011   -53.78418
   55    48 S   CT   _C5_    47     1.53667   104.81027   -38.94345
   56    55 S   HC   _H3_    48     1.09756   108.45863   -98.30921
   57    40 S   CT   _C9_    49     1.53425   115.32708    29.54165
   58    57 S   HC   _H5_    50     1.09916   108.72047    83.95220
   59    55 S   CT   _C4_    77     1.52404   111.80319   143.01411
   60    59 S   HC   _H13    78     1.09527   111.42607   -60.98296
   61    59 S   HC   _H14    79     1.09499   110.58003   178.89908
   62    59 S   HC   _H15    80     1.09492   110.67209    59.27518
   63    57 S   CO   _C10    51     1.53418   113.19968   -36.17289
   64    63 S   HC   _H6_    52     1.09661   110.85029   -70.72115
   65    63 S   OS1  _O36    54     1.43224   105.54779   170.90655
   66    65 S   CO1  _C15    55     1.42944   114.84336   156.04750
   67    66 S   HC   _H8_    56     1.09772   108.89619   -48.49913
   68    66 S   CT   _C16    57     1.53653   106.72043  -166.26529
   69    68 S   HC   _H9_    58     1.09590   110.61803    58.96689
   70    68 S   CT   _C17    59     1.52782   109.99438  -178.39063
   71    70 S   HC   _H10    60     1.09536   108.32919   -67.58250
   72    68 S   OH5  _O41    75     1.43224   109.30838   -57.28030
   73    72 S   HO   _H28    76     0.97329   106.82471  -164.34465
   74    70 S   CT   _C18    61     1.53237   111.71315    52.32242
   75    74 S   HC   _H11    62     1.09630   109.36624  -173.32791
   76    70 S   OH5  _O40    73     1.42512   109.53651   175.91731
   77    76 S   HO   _H27    74     0.97243   107.45383  -178.48483
   78    74 S   CT   _C19    63     1.53887   109.59838   -51.75467
   79    78 S   HC   _H12    64     1.09660   109.66862   -63.79123
   80    74 S   OH5  _O39    71     1.42817   109.51163    70.10285
   81    80 S   HO   _H26    72     0.97151   108.14670   168.86493
   82    66 S   OS1  _O37    65     1.43241   112.62793    72.51610
   83    78 S   CT   _C20    66     1.52874   112.00367   175.15750
   84    83 S   HC   _H23    67     1.09435   111.04521    45.69695
   85    83 S   HC   _H24    68     1.09475   111.41517   -76.92483
   86    83 S   OH5  _O38    69     1.42318   109.20533   164.17158
   87    86 S   HO   _H25    70     0.97299   107.06802   178.08041
  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   7   5   4   3
  13   5   2   1   1  15   9  18   9   8   2  11   6   5   4  11
   5   4   3   2   1   1  10   7   9   4   4   2   1   1   6   2
   8  13   6  12   7  13   7   4   1  12   7   3   1   9   6   3
   1   4   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    40    63    39    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    40    41    44    57    63    64    39    65    42    43    47  
   38    40    63    39    42  
   36    37  
   37  
    0  
   40    41    44    45    46    48    55    57    58    63    39    42    43    47    51  
   65    66    42    40    55    57    58    63    64  
   41    44    45    46    48    49    50    55    56    57    58    63    64    65    59    42    43    47  
   44    45    46    48    55    57    58    63    42  
   43    47    51    52    53    54    44    57  
   47    51  
   45    46    48    49    50    55    56    57    58    63    59  
   46    48    49    50    55    57  
   48    49    50    55    57  
   51    52    53    54  
   49    50    55    56    57    58    63    59    60    61    62  
   50    55    56    57    59  
   55    56    57    59  
   52    53    54  
   53    54  
   54  
    0  
   56    57    58    63    64    65    59    60    61    62  
   57    58    63    59    60    61    62  
   58    63    64    65    66    59    60    61    62  
   63    64    65    59  
   60    61    62    63  
   61    62  
   62  
    0  
   64    65    66    67    68    82  
   65    66  
   66    67    68    69    70    78    82    72  
   67    68    69    70    71    74    78    79    82    83    76    72    73  
   68    69    70    78    82    72  
   69    70    71    74    75    78    82    80    76    77    72    73  
   70    71    74    82    76    72    73  
   71    74    75    78    79    82    83    80    81    76    77    72    73  
   74    75    78    80    76    77    72  
   73    74    76    82  
    0  
   75    78    79    82    83    84    85    86    80    81    76    77  
   78    79    82    83    80    81    76  
   77    78    80  
    0  
   79    82    83    84    85    86    87    80    81  
   82    83    84    85    86    80  
   81    82    83  
    0  
   83    84    85    86  
   84    85    86    87  
   85    86    87  
   86    87  
   87  
    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  -0.316400   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   0.387900   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.030000   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   3.5500   0.0760  -0.670200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   44   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   48   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   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   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   65   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   66   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   73   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   77   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   78   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   80   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   81   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   82   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   83   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   87   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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   317.000  1.510
   33    39   320.000  1.410
   38    40   317.000  1.510
   38    42   465.000  1.376
   40    41   340.000  1.090
   40    44   268.000  1.529
   40    57   268.000  1.529
   44    45   340.000  1.090
   44    46   340.000  1.090
   44    48   268.000  1.529
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    55   268.000  1.529
   55    56   340.000  1.090
   55    57   268.000  1.529
   55    59   268.000  1.529
   57    58   340.000  1.090
   57    63   250.000  1.527
   63    64   340.000  1.090
   63    39   320.000  1.380
   63    65   320.000  1.380
   65    66   370.000  1.399
   66    67   360.000  1.097
   66    68   255.000  1.525
   66    82   370.000  1.399
   68    69   340.000  1.090
   68    70   268.000  1.529
   68    72   355.000  1.421
   70    71   340.000  1.090
   70    74   268.000  1.529
   70    76   355.000  1.421
   74    75   340.000  1.090
   74    78   268.000  1.529
   74    80   355.000  1.421
   78    79   340.000  1.090
   78    82   335.000  1.422
   78    83   268.000  1.529
   83    84   340.000  1.090
   83    85   340.000  1.090
   83    86   355.000  1.421
   86    87   580.000  0.967
   80    81   580.000  0.967
   76    77   580.000  0.967
   72    73   580.000  0.967
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    62   340.000  1.090
   42    43   745.000  1.250
   42    47   440.000  1.360
   47    51   320.000  1.410
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   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  112.20000
   29    33    39    85.00000  114.68000
   33    38    40    65.00000  117.92700
   33    38    42    70.00000  124.00000
   33    39    63    60.00000  109.50000
   38    33    34    35.00000  109.50000
   38    40    41    35.00000  109.50000
   38    40    44    70.00000  112.02700
   38    40    57    70.00000  112.02700
   38    42    43    65.00000  137.10300
   38    42    47    80.00000  120.01400
   40    44    45    37.50000  110.70000
   40    44    46    37.50000  110.70000
   40    44    48    58.35000  112.70000
   40    57    55    58.35000  112.70000
   40    57    58    37.50000  110.70000
   40    57    63    75.00000  109.43000
   44    40    41    37.50000  110.70000
   44    48    49    37.50000  110.70000
   44    48    50    37.50000  110.70000
   44    48    55    58.35000  112.70000
   46    44    45    33.00000  107.80000
   48    44    45    37.50000  110.70000
   48    44    46    37.50000  110.70000
   48    55    56    37.50000  110.70000
   48    55    57    58.35000  112.70000
   48    55    59    58.35000  112.70000
   50    48    49    33.00000  107.80000
   55    48    49    37.50000  110.70000
   55    48    50    37.50000  110.70000
   55    57    58    37.50000  110.70000
   55    57    63    75.00000  109.43000
   55    59    60    37.50000  110.70000
   55    59    61    37.50000  110.70000
   55    59    62    37.50000  110.70000
   57    40    41    37.50000  110.70000
   57    40    44    58.35000  112.70000
   57    55    56    37.50000  110.70000
   57    63    64    45.00000  112.01100
   57    63    39    90.00000  108.56700
   57    63    65    90.00000  108.56700
   63    57    58    45.00000  108.72000
   63    65    66    90.00000  112.10700
   39    33    34    35.00000  109.50000
   39    33    38    85.00000  110.90400
   39    63    64    35.00000  109.50000
   65    63    64    35.00000  109.50000
   65    63    39    92.60000  111.55000
   65    66    67    60.00000  105.75400
   65    66    68    90.00000  109.70700
   65    66    82   110.00000  113.16000
   66    68    69    45.00000  109.54000
   66    68    70    70.00000  111.10000
   66    68    72    90.00000  109.42000
   66    82    78    90.00000  112.10700
   68    66    67    45.00000  111.65000
   68    70    71    37.50000  110.70000
   68    70    74    58.35000  112.70000
   68    70    76    90.00000  111.45300
   68    72    73    65.00000  108.53500
   70    68    69    37.50000  110.70000
   70    74    75    37.50000  110.70000
   70    74    78    58.35000  112.70000
   70    74    80    90.00000  111.45300
   70    76    77    65.00000  108.53500
   74    70    71    37.50000  110.70000
   74    78    79    37.50000  110.70000
   74    78    82    95.00000  107.88500
   74    78    83    58.35000  112.70000
   74    80    81    65.00000  108.53500
   78    74    75    37.50000  110.70000
   78    83    84    37.50000  110.70000
   78    83    85    37.50000  110.70000
   78    83    86    90.00000  111.45300
   82    66    67    60.00000  105.75400
   82    66    68    90.00000  109.70700
   82    78    79    55.00000  108.98800
   83    78    79    37.50000  110.70000
   83    78    82    95.00000  107.88500
   83    86    87    65.00000  108.53500
   85    83    84    33.00000  107.80000
   86    83    84    60.00000  109.39000
   86    83    85    60.00000  109.39000
   80    74    75    60.00000  109.39000
   80    74    78    90.00000  111.45300
   76    70    71    60.00000  109.39000
   76    70    74    90.00000  111.45300
   72    68    69    60.00000  109.39000
   72    68    70    90.00000  111.45300
   59    55    56    37.50000  110.70000
   59    55    57    58.35000  112.70000
   61    59    60    33.00000  107.80000
   62    59    60    33.00000  107.80000
   62    59    61    33.00000  107.80000
   42    38    40    70.00000  124.00000
   42    47    51    90.00000  111.18400
   47    42    43    65.00000  121.00000
   47    51    52    35.00000  109.50000
   47    51    53    35.00000  109.50000
   47    51    54    35.00000  109.50000
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    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  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    39   0.13850  1.0 1.0
   24    29    33    39  -1.34450 -1.0 2.0
   24    29    33    39   0.57400  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    40   0.30250  1.0 1.0
   29    33    38    40  -0.14950 -1.0 2.0
   29    33    38    40   0.36900  1.0 3.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    39    63   0.14700  1.0 1.0
   29    33    39    63  -1.16150 -1.0 2.0
   29    33    39    63   0.48700  1.0 3.0
   33    38    40    41   0.34800  1.0 3.0
   33    38    40    44   0.46850  1.0 1.0
   33    38    40    44   0.08550 -1.0 2.0
   33    38    40    44   0.09800  1.0 3.0
   33    38    40    57   0.46850  1.0 1.0
   33    38    40    57   0.08550 -1.0 2.0
   33    38    40    57   0.09800  1.0 3.0
   33    38    42    43   7.00000 -1.0 2.0
   33    38    42    47   7.00000 -1.0 2.0
   34    33    38    40   0.34800  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    39    63   0.37050  1.0 3.0
   38    33    39    63  -0.77900  1.0 1.0
   38    33    39    63  -0.36900 -1.0 2.0
   38    33    39    63   0.40400  1.0 3.0
   38    40    44    45   0.15000  1.0 3.0
   38    40    44    46   0.15000  1.0 3.0
   38    40    44    48   0.34400  1.0 1.0
   38    40    44    48   0.09450 -1.0 2.0
   38    40    44    48   0.11100  1.0 3.0
   38    40    57    55   0.34400  1.0 1.0
   38    40    57    55   0.09450 -1.0 2.0
   38    40    57    55   0.11100  1.0 3.0
   38    40    57    58   0.15000  1.0 3.0
   38    40   -57    63   0.34400  1.0 1.0
   38    40   -57    63   0.09450 -1.0 2.0
   38    40   -57    63   0.11100  1.0 3.0
   38    42    47    51  -2.26850  1.0 1.0
   38    42    47    51   3.39050 -1.0 2.0
   40    38    42    43   7.00000 -1.0 2.0
   40    38    42    47   7.00000 -1.0 2.0
   40    44    48    49   0.15000  1.0 3.0
   40    44    48    50   0.15000  1.0 3.0
   40    44   -48    55   0.56750  1.0 1.0
   40    44   -48    55  -0.07550 -1.0 2.0
   40    44   -48    55   0.20000  1.0 3.0
   40    57    63    64   0.15000  1.0 3.0
   40    57    63    39   0.62750  1.0 1.0
   40    57    63    39  -0.30950 -1.0 2.0
   40    57    63    39   0.27300  1.0 3.0
   40    57    63    65   0.62750  1.0 1.0
   40    57    63    65  -0.30950 -1.0 2.0
   40    57    63    65   0.27300  1.0 3.0
   41    40    44    45   0.15000  1.0 3.0
   41    40    44    46   0.15000  1.0 3.0
   41    40    44    48   0.15000  1.0 3.0
   41    40    57    55   0.15000  1.0 3.0
   41    40    57    58   0.15000  1.0 3.0
   41    40    57    63   0.15000  1.0 3.0
   44    40   -57    55   0.56750  1.0 1.0
   44    40   -57    55  -0.07550 -1.0 2.0
   44    40   -57    55   0.20000  1.0 3.0
   44    40    57    58   0.15000  1.0 3.0
   44    40    57    63   3.97050  1.0 1.0
   44    48    55    56   0.15000  1.0 3.0
   44    48   -55    57   0.56750  1.0 1.0
   44    48   -55    57  -0.07550 -1.0 2.0
   44    48   -55    57   0.20000  1.0 3.0
   44    48    55    59   0.56750  1.0 1.0
   44    48    55    59  -0.07550 -1.0 2.0
   44    48    55    59   0.20000  1.0 3.0
   45    44    48    49   0.15000  1.0 3.0
   45    44    48    50   0.15000  1.0 3.0
   45    44    48    55   0.15000  1.0 3.0
   46    44    48    49   0.15000  1.0 3.0
   46    44    48    50   0.15000  1.0 3.0
   46    44    48    55   0.15000  1.0 3.0
   48    55   -57    40   0.56750  1.0 1.0
   48    55   -57    40  -0.07550 -1.0 2.0
   48    55   -57    40   0.20000  1.0 3.0
   48    55    57    58   0.15000  1.0 3.0
   48    55    57    63   3.97050  1.0 1.0
   48    55    59    60   0.15000  1.0 3.0
   48    55    59    61   0.15000  1.0 3.0
   48    55    59    62   0.15000  1.0 3.0
   49    48    55    56   0.15000  1.0 3.0
   49    48    55    57   0.15000  1.0 3.0
   49    48    55    59   0.15000  1.0 3.0
   50    48    55    56   0.15000  1.0 3.0
   50    48    55    57   0.15000  1.0 3.0
   50    48    55    59   0.15000  1.0 3.0
   55    57    63    64   0.15000  1.0 3.0
   55    57    63    39   0.62750  1.0 1.0
   55    57    63    39  -0.30950 -1.0 2.0
   55    57    63    39   0.27300  1.0 3.0
   55    57    63    65   0.62750  1.0 1.0
   55    57    63    65  -0.30950 -1.0 2.0
   55    57    63    65   0.27300  1.0 3.0
   56    55    57    40   0.15000  1.0 3.0
   56    55    57    58   0.15000  1.0 3.0
   56    55    57    63   0.15000  1.0 3.0
   56    55    59    60   0.15000  1.0 3.0
   56    55    59    61   0.15000  1.0 3.0
   56    55    59    62   0.15000  1.0 3.0
   57    40    44    45   0.15000  1.0 3.0
   57    40    44    46   0.15000  1.0 3.0
   57    40   -44    48   0.56750  1.0 1.0
   57    40   -44    48  -0.07550 -1.0 2.0
   57    40   -44    48   0.20000  1.0 3.0
   57    55    59    60   0.15000  1.0 3.0
   57    55    59    61   0.15000  1.0 3.0
   57    55    59    62   0.15000  1.0 3.0
   57    63   -39    33   0.06250  1.0 1.0
   57    63   -39    33  -0.01100 -1.0 2.0
   57    63   -39    33   0.28050  1.0 3.0
   57    63    65    66   0.06250  1.0 1.0
   57    63    65    66  -0.01100 -1.0 2.0
   57    63    65    66   0.28050  1.0 3.0
   58    57    63    64   0.15000  1.0 3.0
   58    57    63    39   0.23400  1.0 3.0
   58    57    63    65   0.23400  1.0 3.0
   63    65    66    67   0.37050  1.0 3.0
   63    65    66    68   0.06250  1.0 1.0
   63    65    66    68  -0.01100 -1.0 2.0
   63    65    66    68   0.28050  1.0 3.0
   63    65    66    82  -0.12700  1.0 1.0
   63    65    66    82  -1.16200 -1.0 2.0
   63    65    66    82   0.58800  1.0 3.0
   64    63    39    33   0.37050  1.0 3.0
   64    63    65    66   0.37050  1.0 3.0
   39    33   -38    40   0.09700  1.0 1.0
   39    33   -38    40   0.15600 -1.0 2.0
   39    33   -38    40  -0.50800  1.0 3.0
   39    33    38    42   0.39000  1.0 1.0
   39    33    38    42  -0.05800 -1.0 2.0
   39    33    38    42  -0.55150  1.0 3.0
   39    63    65    66  -0.53350  1.0 1.0
   39    63    65    66  -0.78350 -1.0 2.0
   39    63    65    66   0.33750  1.0 3.0
   65    63    39    33  -0.81800  1.0 1.0
   65    66    68    69   0.23400  1.0 3.0
   65    66    68    70   0.62750  1.0 1.0
   65    66    68    70  -0.30950 -1.0 2.0
   65    66    68    70   0.27300  1.0 3.0
   65    66    68    72   1.51850  1.0 1.0
   65    66    82    78  -0.70400  1.0 1.0
   65    66    82    78  -0.90350 -1.0 2.0
   66    68    70    71   0.15000  1.0 3.0
   66    68    70    74   0.56750  1.0 1.0
   66    68    70    74  -0.07550 -1.0 2.0
   66    68    70    74   0.20000  1.0 3.0
   66    68    70    76  -0.47750  1.0 1.0
   66    68    72    73   0.29150  1.0 1.0
   66    68    72    73  -0.28350 -1.0 2.0
   66    68    72    73   0.43600  1.0 3.0
   67    66    68    69   0.15000  1.0 3.0
   67    66    68    70   0.15000  1.0 3.0
   67    66    68    72   0.23400  1.0 3.0
   67    66    82    78   0.37050  1.0 3.0
   68    66    82    78   0.06250  1.0 1.0
   68    66    82    78  -0.01100 -1.0 2.0
   68    66    82    78   0.28050  1.0 3.0
   68    70    74    75   0.15000  1.0 3.0
   68    70   -74    78   0.56750  1.0 1.0
   68    70   -74    78  -0.07550 -1.0 2.0
   68    70   -74    78   0.20000  1.0 3.0
   68    70    74    80  -0.47750  1.0 1.0
   68    70    76    77   0.29150  1.0 1.0
   68    70    76    77  -0.28350 -1.0 2.0
   68    70    76    77   0.43600  1.0 3.0
   69    68    70    71   0.15000  1.0 3.0
   69    68    70    74   0.15000  1.0 3.0
   69    68    70    76   0.23400  1.0 3.0
   69    68    72    73   0.19450  1.0 3.0
   70    68    72    73   0.29150  1.0 1.0
   70    68    72    73  -0.28350 -1.0 2.0
   70    68    72    73   0.43600  1.0 3.0
   70    74    78    79   0.15000  1.0 3.0
   70    74    78    82   0.62750  1.0 1.0
   70    74    78    82  -0.30950 -1.0 2.0
   70    74    78    82   0.27300  1.0 3.0
   70    74    78    83   0.56750  1.0 1.0
   70    74    78    83  -0.07550 -1.0 2.0
   70    74    78    83   0.20000  1.0 3.0
   70    74    80    81   0.29150  1.0 1.0
   70    74    80    81  -0.28350 -1.0 2.0
   70    74    80    81   0.43600  1.0 3.0
   71    70    74    75   0.15000  1.0 3.0
   71    70    74    78   0.15000  1.0 3.0
   71    70    74    80   0.23400  1.0 3.0
   71    70    76    77   0.19450  1.0 3.0
   74    70    76    77   0.29150  1.0 1.0
   74    70    76    77  -0.28350 -1.0 2.0
   74    70    76    77   0.43600  1.0 3.0
   74    78   -82    66   0.06250  1.0 1.0
   74    78   -82    66  -0.01100 -1.0 2.0
   74    78   -82    66   0.28050  1.0 3.0
   74    78    83    84   0.15000  1.0 3.0
   74    78    83    85   0.15000  1.0 3.0
   74    78    83    86  -0.47750  1.0 1.0
   75    74    78    79   0.15000  1.0 3.0
   75    74    78    82   0.23400  1.0 3.0
   75    74    78    83   0.15000  1.0 3.0
   75    74    80    81   0.19450  1.0 3.0
   78    74    80    81   0.29150  1.0 1.0
   78    74    80    81  -0.28350 -1.0 2.0
   78    74    80    81   0.43600  1.0 3.0
   78    83    86    87   0.29150  1.0 1.0
   78    83    86    87  -0.28350 -1.0 2.0
   78    83    86    87   0.43600  1.0 3.0
   79    78    82    66   0.37050  1.0 3.0
   79    78    83    84   0.15000  1.0 3.0
   79    78    83    85   0.15000  1.0 3.0
   79    78    83    86   0.23400  1.0 3.0
   82    66    68    69   0.23400  1.0 3.0
   82    66   -68    70   0.62750  1.0 1.0
   82    66   -68    70  -0.30950 -1.0 2.0
   82    66   -68    70   0.27300  1.0 3.0
   82    66    68    72   1.51850  1.0 1.0
   82    78    83    84   0.23400  1.0 3.0
   82    78    83    85   0.23400  1.0 3.0
   82    78    83    86   1.51850  1.0 1.0
   83    78    82    66   0.06250  1.0 1.0
   83    78    82    66  -0.01100 -1.0 2.0
   83    78    82    66   0.28050  1.0 3.0
   84    83    86    87   0.19450  1.0 3.0
   85    83    86    87   0.19450  1.0 3.0
   80    74    78    79   0.23400  1.0 3.0
   80    74    78    82   1.51850  1.0 1.0
   80    74    78    83  -0.47750  1.0 1.0
   76    70    74    75   0.23400  1.0 3.0
   76    70    74    78  -0.47750  1.0 1.0
   76    70    74    80   3.77950  1.0 1.0
   72    68    70    71   0.23400  1.0 3.0
   72    68    70    74  -0.47750  1.0 1.0
   72    68    70    76   3.77950  1.0 1.0
   59    55    57    40   0.56750  1.0 1.0
   59    55    57    40  -0.07550 -1.0 2.0
   59    55    57    40   0.20000  1.0 3.0
   59    55    57    58   0.15000  1.0 3.0
   59    55    57    63   3.97050  1.0 1.0
   42    38    40    41   0.00000  1.0 1.0
   42    38    40    44   0.09850  1.0 1.0
   42    38    40    44   0.15250 -1.0 2.0
   42    38    40    44  -0.50650  1.0 3.0
   42    38    40    57   0.09850  1.0 1.0
   42    38    40    57   0.15250 -1.0 2.0
   42    38    40    57  -0.50650  1.0 3.0
   42    47    51    52   0.08050  1.0 3.0
   42    47    51    53   0.08050  1.0 3.0
   42    47    51    54   0.08050  1.0 3.0
   43    42    47    51   2.00000 -1.0 2.0
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
   36    30    35    37  10.50000 -1.0 2.0
   33    40    38    42   1.10000 -1.0 2.0
   43    47    42    38   1.10000 -1.0 2.0
END
