* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    158    245     464
    1     0 S   NP   _N1_     1    28.70157    94.71064   -24.83354
    2     1 S   H    _HN1     2     1.02950    78.95074    15.95573
    3     1 S   H    _H1_     3     1.02827    28.75388  -176.18869
    4     1 S   H    _H2_     4     1.02783   112.34789   -89.53197
    5     1 S   CT   _CA1     5     1.50116   128.05034   123.28620
    6     5 S   HC   _HA1     6     1.09574   105.18537    85.81808
    7     5 S   CO3  _C1_     7     1.53784   112.48835   -34.38677
    8     7 S   O2Z  _O11     8     1.26371   115.00005   -41.77625
    9     7 S   O2Z  _O12     9     1.26242   114.94525   137.34544
   10     5 S   CT   _CB1    10     1.53079   107.41546  -156.20744
   11    10 S   HC   HB11    11     1.09832   109.33982   -49.79188
   12    10 S   HC   HB12    12     1.09812   110.45658    66.81163
   13    10 S   CT   _CG1    13     1.52986   112.61729  -170.78145
   14    13 S   HC   HG11    14     1.09583   110.62421   -66.23853
   15    13 S   HC   HG12    15     1.09673   109.78199    52.98828
   16    13 S   C    _CD1    16     1.51803   112.24447   173.41799
   17    16 S   O    _OE1    17     1.22728   123.29494     7.05563
   18    16 S   N    _N2_    18     1.38648   111.64349  -172.98631
   19    18 S   H    _HN2    19     1.01576   118.92457     1.61580
   20    18 S   CT1  _CA2    20     1.46213   123.42354   177.26076
   21    20 S   HC   _HA2    21     1.09736   109.37088     2.49238
   22    20 S   C    _C2_    22     1.53562   108.61524  -112.94869
   23    22 S   O    _O2_    23     1.23045   122.31955  -148.48130
   24    20 S   CT   _CB2    32     1.53298   111.49736   124.52876
   25    24 S   HC   HB21    33     1.09582   109.98140    55.54095
   26    24 S   HC   HB22    34     1.09432   110.02196   174.73352
   27    22 S   N    _N3_    24     1.38343   113.69813    39.03327
   28    27 S   H    _HN3    25     1.01580   119.57992    -3.37452
   29    24 S   S    _SG2    35     1.82920   111.35834   -65.49384
   30    27 S   CT   _CA3    26     1.45284   123.21995   177.09593
   31    30 S   HC   HA31    27     1.09549   107.52253   -64.20708
   32    30 S   HC   HA32    28     1.09556   107.97186    52.23070
   33    29 S   CT   _C15    36     1.84039   100.01236   170.12357
   34    33 S   HC   _H3_    37     1.09435   103.02045   -49.51090
   35    30 S   CO3  _C3_    29     1.52961   114.07236   174.21013
   36    35 S   O2Z  _O31    30     1.26379   116.07439    -0.90504
   37    35 S   O2Z  _O32    31     1.26430   114.42168   179.14866
   38    33 S   CM   _C8_    38     1.50953   112.47329    65.36011
   39    33 S   CT   _C16    61     1.56075   113.27962  -166.72331
   40    39 S   HC   _H34    62     1.09740   108.72583  -161.84923
   41    38 S   CM   _C6_    39     1.34161   128.55255    43.32614
   42    41 S   HC   _H27    40     1.08170   124.70627    -0.46897
   43    39 S   CT   _C21    63     1.53270   115.62746   -44.38409
   44    43 S   HC   _H41    64     1.09458   112.53364    68.45713
   45    43 S   HC   _H42    65     1.09391   111.42974   -53.85045
   46    43 S   HC   _H43    66     1.09637   110.00697  -172.92843
   47    41 S   CT   _C14    41     1.49810   112.92826   179.05064
   48    47 S   HC   _H32    42     1.09607   110.04190  -127.65766
   49    47 S   CT   _C13    43     1.53755   103.01367   -10.97924
   50    49 S   HC   _H30    44     1.09639   112.00361   141.03519
   51    49 S   HC   _H31    45     1.09854   109.37811  -101.14935
   52    47 S   CT   _C20    80     1.52328   111.81250   110.93593
   53    52 S   HC   _H38    81     1.09482   112.09890   -56.71379
   54    52 S   HC   _H39    82     1.09507   110.56428  -177.17243
   55    52 S   HC   _H40    83     1.09563   110.69781    63.42162
   56    38 S   CT   _C18    46     1.50677   120.96396  -137.13759
   57    56 S   CO4  _C11    47     1.50936   114.28656    68.75224
   58    57 S   O    _O22    48     1.22091   126.42727    58.01684
   59    57 S   CM   _C7_    49     1.46484   109.98416  -121.65880
   60    59 S   CM   _C9_    50     1.33440   102.50281     1.46326
   61    59 S   CT   _C19    76     1.47637   124.08140   179.82983
   62    61 S   HC   _H35    77     1.09454   110.43259   -59.89183
   63    61 S   HC   _H36    78     1.09351   112.03536   179.84677
   64    61 S   HC   _H37    79     1.09453   110.38512    59.85657
   65    60 S   CT   _C12    51     1.50802   127.74942   177.97184
   66    65 S   HC   _H28    52     1.09788   109.80942    29.62794
   67    65 S   HC   _H29    53     1.09959   107.30406   142.98775
   68    56 S   OS   _O23    75     1.43178   112.18592   -48.18497
   69    65 S   CT   _C17    54     1.56770   115.53607   -94.77276
   70    69 S   CM   _C5_    55     1.52372   109.19964   -47.29347
   71    70 S   HC   _H26    56     1.08959   114.10298   -49.86603
   72    69 S   CT   _C22    67     1.54321   109.43485    77.30671
   73    72 S   HC   _H44    68     1.09623   110.99618    55.42383
   74    72 S   HC   _H45    69     1.09522   112.01646   -64.76201
   75    72 S   HC   _H46    70     1.09645   111.41200   174.60642
   76    69 S   CT   _C23    71     1.54049   108.52309  -165.16618
   77    76 S   HC   _H47    72     1.09609   111.09281   -59.26980
   78    76 S   HC   _H48    73     1.09647   111.30451  -179.27747
   79    76 S   HC   _H49    74     1.09649   111.54497    60.69608
   80    70 S   CM   _C4_    57     1.34070   127.06495   125.08597
   81    80 S   HC   _H25    58     1.08283   123.69810     7.82278
   82    80 S   CO4  _C10    59     1.49112   120.13344  -165.45527
   83    82 S   O    _O21    60     1.22887   119.02717  -135.46649
  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   9   5   4   3
  18   7   2   1   1  18  12   7  13   5   6   3   2   1  11   8
  12   5   4   4   2   1   1   7   9   4  10  12   5   2   1   1
  15   6   5   1  13  13   5   8   3   2   1   4   2   1   1   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    41    56    82    39    40    43  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    42    47    49    56    57    80    82    83    39    40    43    44    45    46    68  
   38    41    56    82    39    40    43  
   36    37  
   37  
    0  
   41    42    47    48    49    50    51    56    57    58    59    60    82    39    40    43    68    52  
   40    43    44    45    46    41    56    70    80    81    82    83  
   43    44    45    46    80    82    83  
   42    47    48    49    50    51    56    57    68    52    53    54    55  
   47    48    49    56    52  
   44    45    46    80    82    83  
   45    46    82  
   46    82  
   82  
   48    49    50    51    56    57    68    52    53    54    55  
   49    50    51    56    52    53    54    55  
   50    51    56    57    58    59    60    68    52    53    54    55  
   51    56    57    68    52  
   56    57    68    52  
   53    54    55    56  
   54    55  
   55  
    0  
   57    58    59    60    65    68    61  
   58    59    60    65    68    61    62    63    64  
   59    60    68    61  
   60    65    66    67    69    68    61    62    63    64  
   65    66    67    69    70    72    76    68    61    62    63    64  
   62    63    64    65    68  
   63    64  
   64  
    0  
   66    67    69    70    71    80    72    73    74    75    76    77    78    79    68  
   67    69    70    72    76    68  
   69    70    72    76    68  
   69  
   70    71    80    81    82    72    73    74    75    76    77    78    79  
   71    80    81    82    83    72    73    74    75    76    77    78    79  
   80    81    82    72    76  
   73    74    75    76    77    78    79    80  
   74    75    76  
   75    76  
   76  
   77    78    79    80  
   78    79  
   79  
    0  
   81    82    83  
   82    83  
   83  
    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   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   42   2.4200   0.0300   0.115000   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660   0.317000   1.9750   1.7500   0.005000000  -0.741685710
   57   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   60   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   61   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   69   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   70   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   71   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   83   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
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   268.000  1.529
   38    41   549.000  1.340
   38    56   317.000  1.510
   41    42   340.000  1.080
   41    47   317.000  1.510
   47    48   340.000  1.090
   47    49   268.000  1.529
   47    52   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    56   268.000  1.529
   56    57   317.000  1.522
   56    68   320.000  1.410
   57    58   570.000  1.229
   57    59   320.000  1.462
   59    60   549.000  1.340
   59    61   317.000  1.510
   60    65   317.000  1.510
   60    68   440.000  1.360
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    69   268.000  1.529
   69    70   317.000  1.510
   69    72   268.000  1.529
   69    76   268.000  1.529
   70    71   340.000  1.080
   70    80   549.000  1.340
   80    81   340.000  1.080
   80    82   320.000  1.462
   82    83   570.000  1.229
   82    39   317.000  1.522
   39    40   340.000  1.090
   39    43   268.000  1.529
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   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    75.00000  111.63000
   33    38    41    70.00000  124.00000
   33    38    56    65.00000  117.92700
   33    39    82    63.00000  111.10000
   33    39    40    37.50000  110.70000
   33    39    43    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    41    42    35.00000  120.00000
   38    41    47    70.00000  124.00000
   38    56    49    70.00000  112.02700
   38    56    57    70.00000  109.06800
   38    56    68    85.00000  110.90400
   41    47    48    35.00000  109.50000
   41    47    49    70.00000  112.02700
   41    47    52    70.00000  112.02700
   47    41    42    35.00000  117.00000
   47    49    50    37.50000  110.70000
   47    49    51    37.50000  110.70000
   47    49    56    58.35000  112.70000
   47    52    53    37.50000  110.70000
   47    52    54    37.50000  110.70000
   47    52    55    37.50000  110.70000
   49    47    48    37.50000  110.70000
   49    56    57    63.00000  111.10000
   49    56    68    50.00000  109.50000
   51    49    50    33.00000  107.80000
   56    38    41    70.00000  124.00000
   56    49    50    37.50000  110.70000
   56    49    51    37.50000  110.70000
   56    57    58    80.00000  120.40000
   56    57    59    65.00000  118.62400
   56    68    60    90.00000  111.18400
   57    59    60    65.00000  118.96000
   57    59    61    65.00000  116.34900
   59    57    58    80.00000  123.72100
   59    60    65    70.00000  124.00000
   59    60    68    80.00000  120.01400
   59    61    62    35.00000  109.50000
   59    61    63    35.00000  109.50000
   59    61    64    35.00000  109.50000
   60    65    66    35.00000  109.50000
   60    65    67    35.00000  109.50000
   60    65    69    70.00000  112.02700
   65    69    70    70.00000  112.02700
   65    69    72    58.35000  112.70000
   65    69    76    58.35000  112.70000
   67    65    66    33.00000  107.80000
   69    65    66    37.50000  110.70000
   69    65    67    37.50000  110.70000
   69    70    71    35.00000  117.00000
   69    70    80    70.00000  124.00000
   69    72    73    37.50000  110.70000
   69    72    74    37.50000  110.70000
   69    72    75    37.50000  110.70000
   69    76    77    37.50000  110.70000
   69    76    78    37.50000  110.70000
   69    76    79    37.50000  110.70000
   70    80    81    35.00000  120.00000
   70    80    82    65.00000  118.96000
   80    70    71    35.00000  120.00000
   80    82    83    80.00000  123.72100
   80    82    39    65.00000  118.62400
   82    80    81    40.00000  117.72500
   82    39    40    35.00000  109.50000
   82    39    43    63.00000  111.10000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   39    82    83    80.00000  120.40000
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    46    37.50000  110.70000
   43    39    40    37.50000  110.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
   72    69    70    70.00000  112.02700
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   76    69    70    70.00000  112.02700
   76    69    72    58.35000  112.70000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   68    56    57    90.00000  108.74100
   68    60    65    85.00000  112.85300
   61    59    60    70.00000  124.00000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   52    47    48    37.50000  110.70000
   52    47    49    58.35000  112.70000
   54    52    53    33.00000  107.80000
   55    52    53    33.00000  107.80000
   55    52    54    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   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    41   0.42700  1.0 1.0
   29    33    38    41  -0.70350 -1.0 2.0
   29    33    38    41  -0.43150  1.0 3.0
   29    33    38    56   0.30250  1.0 1.0
   29    33    38    56  -0.14950 -1.0 2.0
   29    33    38    56   0.36900  1.0 3.0
   29    33    39    82   0.56750  1.0 1.0
   29    33    39    82  -0.07550 -1.0 2.0
   29    33    39    82   0.20000  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    43   0.44750  1.0 1.0
   29    33    39    43  -0.17800 -1.0 2.0
   29    33    39    43   0.20200  1.0 3.0
   33    38    41    42   7.00000 -1.0 2.0
   33    38    41    47   7.00000 -1.0 2.0
   33    38    56    49   0.46850  1.0 1.0
   33    38    56    49   0.08550 -1.0 2.0
   33    38    56    49   0.09800  1.0 3.0
   33    38    56    57   0.17250  1.0 1.0
   33    38    56    57  -0.04100 -1.0 2.0
   33    38    56    57  -0.33850  1.0 3.0
   33    38    56    68   0.09700  1.0 1.0
   33    38    56    68   0.15600 -1.0 2.0
   33    38    56    68  -0.50800  1.0 3.0
   33    39    43    44   0.15000  1.0 3.0
   33    39    43    45   0.15000  1.0 3.0
   33    39    43    46   0.15000  1.0 3.0
   34    33    38    41   0.00000  1.0 1.0
   34    33    38    56   0.34800  1.0 3.0
   34    33    39    82  -0.11250  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   38    33    39    82  -0.98800  1.0 1.0
   38    33    39    82   0.48800 -1.0 2.0
   38    33    39    82   0.76800  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    43   0.34400  1.0 1.0
   38    33    39    43   0.09450 -1.0 2.0
   38    33    39    43   0.11100  1.0 3.0
   38    41    47    48   0.00000  1.0 1.0
   38    41   -47    49   0.09850  1.0 1.0
   38    41   -47    49   0.15250 -1.0 2.0
   38    41   -47    49  -0.50650  1.0 3.0
   38    41    47    52   0.09850  1.0 1.0
   38    41    47    52   0.15250 -1.0 2.0
   38    41    47    52  -0.50650  1.0 3.0
   38    56    57    58   0.30150 -1.0 2.0
   38    56    57    59   0.65300  1.0 1.0
   38    56    57    59  -0.03850 -1.0 2.0
   38    56    57    59   0.33900  1.0 3.0
   38    56    68    60  -0.48150  1.0 1.0
   38    56    68    60   0.09250 -1.0 2.0
   38    56    68    60  -0.12850  1.0 3.0
   41    38   -56    49   0.09850  1.0 1.0
   41    38   -56    49   0.15250 -1.0 2.0
   41    38   -56    49  -0.50650  1.0 3.0
   41    38    56    57  -0.51250  1.0 1.0
   41    38    56    57  -0.88800 -1.0 2.0
   41    38    56    57   0.08850  1.0 3.0
   41    38    56    68   0.39000  1.0 1.0
   41    38    56    68  -0.05800 -1.0 2.0
   41    38    56    68  -0.55150  1.0 3.0
   41    47    49    50   0.15000  1.0 3.0
   41    47    49    51   0.15000  1.0 3.0
   41    47   -49    56   0.34400  1.0 1.0
   41    47   -49    56   0.09450 -1.0 2.0
   41    47   -49    56   0.11100  1.0 3.0
   41    47    52    53   0.15000  1.0 3.0
   41    47    52    54   0.15000  1.0 3.0
   41    47    52    55   0.15000  1.0 3.0
   42    41    47    48   0.33100  1.0 3.0
   42    41    47    49   0.00000  1.0 1.0
   42    41    47    52   0.00000  1.0 1.0
   47    49   -56    38   0.34400  1.0 1.0
   47    49   -56    38   0.09450 -1.0 2.0
   47    49   -56    38   0.11100  1.0 3.0
   47    49    56    57  -0.95700  1.0 1.0
   47    49    56    57  -0.18200 -1.0 2.0
   47    49    56    57   0.29450  1.0 3.0
   47    49    56    68   0.62750  1.0 1.0
   47    49    56    68  -0.30950 -1.0 2.0
   47    49    56    68   0.27300  1.0 3.0
   48    47    49    50   0.15000  1.0 3.0
   48    47    49    51   0.15000  1.0 3.0
   48    47    49    56   0.15000  1.0 3.0
   48    47    52    53   0.15000  1.0 3.0
   48    47    52    54   0.15000  1.0 3.0
   48    47    52    55   0.15000  1.0 3.0
   49    47    52    53   0.15000  1.0 3.0
   49    47    52    54   0.15000  1.0 3.0
   49    47    52    55   0.15000  1.0 3.0
   49    56    57    58   0.30150 -1.0 2.0
   49    56    57    59   0.65300  1.0 1.0
   49    56    57    59  -0.03850 -1.0 2.0
   49    56    57    59   0.33900  1.0 3.0
   49    56    68    60  -0.46850  1.0 1.0
   49    56    68    60   0.09300 -1.0 2.0
   49    56    68    60  -0.12850  1.0 3.0
   50    49    56    38   0.15000  1.0 3.0
   50    49    56    57  -0.11250  1.0 3.0
   50    49    56    68   0.23400  1.0 3.0
   51    49    56    38   0.15000  1.0 3.0
   51    49    56    57  -0.11250  1.0 3.0
   51    49    56    68   0.23400  1.0 3.0
   56    38    41    42   7.00000 -1.0 2.0
   56    38   -41    47   7.00000 -1.0 2.0
   56    57   -59    60  -0.33500  1.0 1.0
   56    57   -59    60   1.06600 -1.0 2.0
   56    57   -59    60  -0.14000  1.0 3.0
   56    57    59    61   0.25700  1.0 1.0
   56    57    59    61   0.66200 -1.0 2.0
   56    57    59    61   0.04450  1.0 3.0
   57    56   -68    60  -0.48150  1.0 1.0
   57    56   -68    60   0.09250 -1.0 2.0
   57    56   -68    60  -0.12850  1.0 3.0
   57    59    60    65   7.00000 -1.0 2.0
   57    59   -60    68   7.00000 -1.0 2.0
   57    59    61    62   0.15000  1.0 3.0
   57    59    61    63   0.15000  1.0 3.0
   57    59    61    64   0.15000  1.0 3.0
   58    57    59    60   1.00000 -1.0 2.0
   58    57    59    61  -0.64400  1.0 1.0
   58    57    59    61   0.26850 -1.0 2.0
   59    60    65    66   0.00000  1.0 1.0
   59    60    65    67   0.00000  1.0 1.0
   59    60    65    69   0.09850  1.0 1.0
   59    60    65    69   0.15250 -1.0 2.0
   59    60    65    69  -0.50650  1.0 3.0
   59    60   -68    56  -2.26850  1.0 1.0
   59    60   -68    56   3.39050 -1.0 2.0
   60    59    61    62   0.00000  1.0 1.0
   60    59    61    63   0.00000  1.0 1.0
   60    59    61    64   0.00000  1.0 1.0
   60    65    69    70   0.31000  1.0 1.0
   60    65    69    70   0.14700 -1.0 2.0
   60    65    69    70   0.07550  1.0 3.0
   60    65    69    72   0.34400  1.0 1.0
   60    65    69    72   0.09450 -1.0 2.0
   60    65    69    72   0.11100  1.0 3.0
   60    65    69    76   0.34400  1.0 1.0
   60    65    69    76   0.09450 -1.0 2.0
   60    65    69    76   0.11100  1.0 3.0
   65    60    68    56   2.00000 -1.0 2.0
   65    69    70    71   0.00000  1.0 1.0
   65    69    70    80   0.09850  1.0 1.0
   65    69    70    80   0.15250 -1.0 2.0
   65    69    70    80  -0.50650  1.0 3.0
   65    69    72    73   0.15000  1.0 3.0
   65    69    72    74   0.15000  1.0 3.0
   65    69    72    75   0.15000  1.0 3.0
   65    69    76    77   0.15000  1.0 3.0
   65    69    76    78   0.15000  1.0 3.0
   65    69    76    79   0.15000  1.0 3.0
   66    65    69    70   0.15000  1.0 3.0
   66    65    69    72   0.15000  1.0 3.0
   66    65    69    76   0.15000  1.0 3.0
   67    65    69    70   0.15000  1.0 3.0
   67    65    69    72   0.15000  1.0 3.0
   67    65    69    76   0.15000  1.0 3.0
   69    70    80    81   7.00000 -1.0 2.0
   69    70    80    82   7.00000 -1.0 2.0
   70    69    72    73   0.15000  1.0 3.0
   70    69    72    74   0.15000  1.0 3.0
   70    69    72    75   0.15000  1.0 3.0
   70    69    76    77   0.15000  1.0 3.0
   70    69    76    78   0.15000  1.0 3.0
   70    69    76    79   0.15000  1.0 3.0
   70    80    82    83   1.00000 -1.0 2.0
   70    80    82    39  -0.33500  1.0 1.0
   70    80    82    39   1.06600 -1.0 2.0
   70    80    82    39  -0.14000  1.0 3.0
   71    70    80    81   7.00000 -1.0 2.0
   71    70    80    82   7.00000 -1.0 2.0
   80    82    39    33   0.65300  1.0 1.0
   80    82    39    33  -0.03850 -1.0 2.0
   80    82    39    33   0.33900  1.0 3.0
   80    82    39    40   0.00000  1.0 1.0
   80    82    39    43   0.65300  1.0 1.0
   80    82    39    43  -0.03850 -1.0 2.0
   80    82    39    43   0.33900  1.0 3.0
   81    80    82    83   0.00000  1.0 1.0
   81    80    82    39   0.04550  1.0 1.0
   81    80    82    39   0.83000 -1.0 2.0
   81    80    82    39  -0.04000  1.0 3.0
   82    39    43    44  -0.11250  1.0 3.0
   82    39    43    45  -0.11250  1.0 3.0
   82    39    43    46  -0.11250  1.0 3.0
   83    82    39    33   0.30150 -1.0 2.0
   83    82    39    40   0.00000  1.0 1.0
   83    82    39    43   0.30150 -1.0 2.0
   39    33    38    41   0.09850  1.0 1.0
   39    33    38    41   0.15250 -1.0 2.0
   39    33    38    41  -0.50650  1.0 3.0
   39    33    38    56   0.46850  1.0 1.0
   39    33    38    56   0.08550 -1.0 2.0
   39    33    38    56   0.09800  1.0 3.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    46   0.15000  1.0 3.0
   72    69    70    71   0.00000  1.0 1.0
   72    69    70    80   0.09850  1.0 1.0
   72    69    70    80   0.15250 -1.0 2.0
   72    69    70    80  -0.50650  1.0 3.0
   72    69    76    77   0.15000  1.0 3.0
   72    69    76    78   0.15000  1.0 3.0
   72    69    76    79   0.15000  1.0 3.0
   76    69    70    71   0.00000  1.0 1.0
   76    69    70    80   0.09850  1.0 1.0
   76    69    70    80   0.15250 -1.0 2.0
   76    69    70    80  -0.50650  1.0 3.0
   76    69    72    73   0.15000  1.0 3.0
   76    69    72    74   0.15000  1.0 3.0
   76    69    72    75   0.15000  1.0 3.0
   68    56    57    58   0.30150 -1.0 2.0
   68    56   -57    59   0.65300  1.0 1.0
   68    56   -57    59  -0.03850 -1.0 2.0
   68    56   -57    59   0.33900  1.0 3.0
   68    60    65    66   0.00000  1.0 1.0
   68    60    65    67   0.00000  1.0 1.0
   68    60    65    69   0.09700  1.0 1.0
   68    60    65    69   0.15600 -1.0 2.0
   68    60    65    69  -0.50800  1.0 3.0
   61    59    60    65   7.00000 -1.0 2.0
   61    59    60    68   7.00000 -1.0 2.0
   52    47    49    50   0.15000  1.0 3.0
   52    47    49    51   0.15000  1.0 3.0
   52    47    49    56   0.56750  1.0 1.0
   52    47    49    56  -0.07550 -1.0 2.0
   52    47    49    56   0.20000  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
   33    56    38    41   1.10000 -1.0 2.0
   47    42    41    38   1.10000 -1.0 2.0
   56    59    57    58  10.50000 -1.0 2.0
   57    61    59    60   1.10000 -1.0 2.0
   65    68    60    59   1.10000 -1.0 2.0
   69    71    70    80   1.10000 -1.0 2.0
   82    81    80    70   1.10000 -1.0 2.0
   80    39    82    83  10.50000 -1.0 2.0
END
