* LIGAND DATABASE FILE (OPLS2005)
*
001      81    84    161    263     485
    1     0 S   NP   _N1_     1    28.84339    95.14777   -19.99409
    2     1 S   H    _HN1     2     1.02827    35.07474   158.05319
    3     1 S   H    _H1_     3     1.02765    84.43828   -69.20576
    4     1 S   H    _H2_     4     1.02960    91.00687    39.19607
    5     1 S   CT   _CA1     5     1.50209   145.43218   168.68121
    6     5 S   HC   _HA1     6     1.09583   105.09321    52.55142
    7     5 S   CO3  _C1_     7     1.53823   112.51182   -67.22364
    8     7 S   O2Z  _O11     8     1.26363   114.99411   -36.65590
    9     7 S   O2Z  _O12     9     1.26266   114.93070   142.09597
   10     5 S   CT   _CB1    10     1.53087   107.33065   170.29463
   11    10 S   HC   HB11    11     1.09816   109.11545   -50.27642
   12    10 S   HC   HB12    12     1.09807   110.41870    66.16848
   13    10 S   CT   _CG1    13     1.52990   112.84657  -171.46832
   14    13 S   HC   HG11    14     1.09562   110.36572   -66.19131
   15    13 S   HC   HG12    15     1.09659   110.04668    52.89154
   16    13 S   C    _CD1    16     1.51876   112.42142   172.80707
   17    16 S   O    _OE1    17     1.22724   123.27588    -8.51223
   18    16 S   N    _N2_    18     1.38609   111.63096   172.63342
   19    18 S   H    _HN2    19     1.01598   118.87309    -0.92514
   20    18 S   CT1  _CA2    20     1.46260   123.57930   178.63628
   21    20 S   HC   _HA2    21     1.09741   109.28026   -16.36007
   22    20 S   C    _C2_    22     1.53484   108.07035  -131.78238
   23    22 S   O    _O2_    23     1.23002   122.32009  -145.95516
   24    20 S   CT   _CB2    32     1.53386   111.50253   106.02190
   25    24 S   HC   HB21    33     1.09520   109.89527    53.07085
   26    24 S   HC   HB22    34     1.09511   110.71641   171.30173
   27    22 S   N    _N3_    24     1.38539   113.29645    41.43712
   28    27 S   H    _HN3    25     1.01536   118.87885    -0.74625
   29    24 S   S    _SG2    35     1.82935   111.70889   -70.12580
   30    27 S   CT   _CA3    26     1.45456   123.55676   175.10779
   31    30 S   HC   HA31    27     1.09516   109.35216    21.89025
   32    30 S   HC   HA32    28     1.09499   107.08753   138.92063
   33    29 S   CT   _C17    36     1.86400   100.23132   139.86427
   34    33 S   HC   _H3_    37     1.09304   105.10284    35.28030
   35    30 S   CO3  _C3_    29     1.52924   113.05999  -101.66552
   36    35 S   O2Z  _O31    30     1.26406   115.39624   -44.28694
   37    35 S   O2Z  _O32    31     1.26352   114.98690   136.63214
   38    33 S   CT   _C10    38     1.53101   106.95912   -79.77725
   39    38 S   HC   _H29    39     1.09435   111.50136   168.18639
   40    38 S   HC   _H30    40     1.09589   111.70270    49.61120
   41    38 S   CO4  _C6_    41     1.50766   110.76910   -71.54691
   42    41 S   O    _O20    42     1.22826   122.23646   143.53060
   43    41 S   CM   _C4_    43     1.47833   117.56886   -41.00952
   44    43 S   HC   _H26    44     1.08468   116.37151  -162.68807
   45    43 S   CM   _C5_    45     1.34315   120.96725    10.74593
   46    45 S   CT   _C9_    46     1.50752   119.18092  -166.51941
   47    46 S   HC   _H27    47     1.09506   110.79509  -125.71085
   48    46 S   HC   _H28    48     1.09704   111.54090    -8.02903
   49    46 S   CT   _C13    49     1.52918   109.06465   112.10642
   50    49 S   HC   _H35    50     1.09577   107.75979   175.54878
   51    49 S   HC   _H36    51     1.09812   109.25543   -68.74521
   52    49 S   CT   _C15    52     1.54410   113.22477    53.52827
   53    52 S   HC   _H39    53     1.09557   106.95283    69.38410
   54    52 S   CT   _C16    54     1.55864   111.85430  -173.18960
   55    54 S   HC   _H40    55     1.10108   107.46101    64.62737
   56    52 S   CT   _C19    71     1.56847   111.21948   -50.16168
   57    56 S   F    _F24    72     1.37464   105.92500   -65.38230
   58    54 S   CT   _C14    56     1.52712   114.80098   -52.89061
   59    58 S   HC   _H37    57     1.09517   111.20445    57.94802
   60    58 S   HC   _H38    58     1.09552   110.85923   -60.01220
   61    33 S   CT   _C18    73     1.58694   114.18558   154.50773
   62    58 S   CT   _C12    59     1.51962   110.30043   177.44687
   63    62 S   HC   _H33    60     1.09690   109.11575   -78.67260
   64    62 S   HC   _H34    61     1.09589   108.72344   164.18021
   65    61 S   CT   _C21    74     1.55793   110.06549   -36.70313
   66    65 S   HC   _H42    75     1.09475   111.83702   -44.98829
   67    65 S   HC   _H43    76     1.09281   113.30660  -165.14559
   68    65 S   HC   _H44    77     1.09665   111.64796    75.65227
   69    62 S   CO4  _C8_    62     1.50810   116.44909    41.68758
   70    69 S   O    _O22    63     1.22869   121.21660   159.20450
   71    69 S   OS   _O23    64     1.35436   117.15001   -27.53910
   72    54 S   CT   _C20    65     1.54648   111.96159  -177.25426
   73    72 S   CT   _C11    66     1.53340   109.39366   -57.73409
   74    73 S   HC   _H31    67     1.09666   111.27073   -65.30029
   75    73 S   HC   _H32    68     1.09653   111.14949   176.85652
   76    72 S   CT   _C22    78     1.54262   114.96970    65.51828
   77    76 S   HC   _H45    79     1.09447   112.02369    63.30160
   78    76 S   HC   _H46    80     1.09328   112.87340   -59.27834
   79    76 S   HC   _H47    81     1.09699   110.19292  -179.78150
   80    73 S   CO4  _C7_    69     1.51269   110.05690    55.18244
   81    80 S   O    _O21    70     1.22823   120.45588   122.01720
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  18   8   2   1   1  10   5   4   6   3   9   3  15  11   6   5
  12   5   4  17   8  21   9  13   5  11   6   5   7   6   4   3
   4   2   1   1   5   2   9   9   8   4   3   4   2   1   1   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    61    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    45    56    61    65  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    45    46    52    80    56    57    61    65    66    67    68  
   38    39    40    41    45    56    61    65  
   36    37  
   37  
    0  
   39    40    41    42    43    44    45    56    61    65  
   40    41    42    43    61  
   41    42    43    61  
   42    43    44    45    46    61  
   43    44    45  
   44    45    46    47    48    49    56    61    65  
   45    46    61  
   46    47    48    49    50    51    52    80    56    57    61    65    66    67    68  
   47    48    49    50    51    52    53    54    56    61    65  
   48    49    50    51    52    61  
   49    50    51    52    61  
   50    51    52    53    54    55    58    72    80    56    57    61  
   51    52    53    54    56  
   52    53    54    56  
   53    54    55    58    59    60    62    71    72    73    80    81    56    57    61    65    76  
   54    55    58    72    80    56    57    61  
   55    58    59    60    62    63    64    69    71    72    73    74    75    80    56    57    61    76    77    78    79  
   58    59    60    62    71    72    73    56    76  
   57    61    65    66    67    68    58    72    73    74    75    80    81  
   61    65    73    80    81  
   59    60    62    63    64    69    70    71    72    73    76  
   60    62    63    64    69    72  
   62    63    64    69    72  
   65    66    67    68    73    80    81  
   63    64    69    70    71    72  
   64    69    70    71  
   69    70    71  
   66    67    68    80  
   67    68  
   68  
    0  
   70    71    72    73    76  
   71    72  
   72    73    74    75    80    76    77    78    79  
   73    74    75    80    81    76    77    78    79  
   74    75    80    81    76    77    78    79  
   75    80    81    76  
   80    81    76  
   77    78    79    80  
   78    79  
   79  
    0  
   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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   44   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   46   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.9400   0.0610  -0.220000   2.4980   2.2250   0.001000000   0.985400000
   58   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   62   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   64   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   65   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   70   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   71   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
   73   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   75   2.4200   0.0150   0.060000   1.3810   1.2100   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   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   81   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   268.000  1.529
   33    61   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   317.000  1.522
   41    42   570.000  1.229
   41    43   320.000  1.462
   43    44   340.000  1.080
   43    45   549.000  1.340
   45    46   317.000  1.510
   45    61   317.000  1.510
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   268.000  1.529
   52    53   340.000  1.090
   52    54   268.000  1.529
   52    56   268.000  1.529
   54    55   340.000  1.090
   54    58   268.000  1.529
   54    72   268.000  1.529
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    62   268.000  1.529
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    69   317.000  1.522
   69    70   570.000  1.229
   69    71   214.000  1.327
   71    72   320.000  1.410
   72    73   268.000  1.529
   72    76   268.000  1.529
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    80   317.000  1.522
   80    81   570.000  1.229
   80    56   317.000  1.522
   56    57   367.000  1.332
   56    61   268.000  1.529
   61    65   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    61    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    63.00000  111.10000
   33    61    45    70.00000  112.02700
   33    61    56    58.35000  112.70000
   33    61    65    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    41    42    80.00000  120.40000
   38    41    43    65.00000  118.62400
   40    38    39    33.00000  107.80000
   41    38    39    35.00000  109.50000
   41    38    40    35.00000  109.50000
   41    43    44    40.00000  117.72500
   41    43    45    65.00000  118.96000
   43    41    42    80.00000  123.72100
   43    45    46    70.00000  124.00000
   43    45    61    70.00000  124.00000
   45    43    44    35.00000  120.00000
   45    46    47    35.00000  109.50000
   45    46    48    35.00000  109.50000
   45    46    49    70.00000  112.02700
   45    61    56    70.00000  112.02700
   45    61    65    70.00000  112.02700
   46    49    50    37.50000  110.70000
   46    49    51    37.50000  110.70000
   46    49    52    58.35000  112.70000
   48    46    47    33.00000  107.80000
   49    46    47    37.50000  110.70000
   49    46    48    37.50000  110.70000
   49    52    53    37.50000  110.70000
   49    52    54    58.35000  112.70000
   49    52    56    58.35000  112.70000
   51    49    50    33.00000  107.80000
   52    49    50    37.50000  110.70000
   52    49    51    37.50000  110.70000
   52    54    55    37.50000  110.70000
   52    54    58    58.35000  112.70000
   52    54    72    58.35000  112.70000
   52    56    80    63.00000  111.10000
   52    56    57    50.00000  109.50000
   52    56    61    58.35000  112.70000
   54    52    53    37.50000  110.70000
   54    58    59    37.50000  110.70000
   54    58    60    37.50000  110.70000
   54    58    62    58.35000  112.70000
   54    72    71    50.00000  109.50000
   54    72    73    58.35000  112.70000
   54    72    76    58.35000  112.70000
   58    54    55    37.50000  110.70000
   58    62    63    37.50000  110.70000
   58    62    64    37.50000  110.70000
   58    62    69    63.00000  111.10000
   60    58    59    33.00000  107.80000
   62    58    59    37.50000  110.70000
   62    58    60    37.50000  110.70000
   62    69    70    80.00000  120.40000
   62    69    71    81.00000  111.40000
   64    62    63    33.00000  107.80000
   69    62    63    35.00000  109.50000
   69    62    64    35.00000  109.50000
   69    71    72    83.00000  116.90000
   71    69    70    83.00000  123.40000
   71    72    73    50.00000  109.50000
   71    72    76    50.00000  109.50000
   72    54    55    37.50000  110.70000
   72    54    58    58.35000  112.70000
   72    73    74    37.50000  110.70000
   72    73    75    37.50000  110.70000
   72    73    80    63.00000  111.10000
   72    76    77    37.50000  110.70000
   72    76    78    37.50000  110.70000
   72    76    79    37.50000  110.70000
   73    80    81    80.00000  120.40000
   73    80    56    70.00000  116.00000
   75    73    74    33.00000  107.80000
   80    73    74    35.00000  109.50000
   80    73    75    35.00000  109.50000
   80    56    57    85.00000  109.55300
   80    56    61    63.00000  111.10000
   56    52    53    37.50000  110.70000
   56    52    54    58.35000  112.70000
   56    80    81    80.00000  120.40000
   56    61    65    58.35000  112.70000
   61    33    34    37.50000  110.70000
   61    33    38    58.35000  112.70000
   61    45    46    65.00000  117.92700
   61    56    57    50.00000  109.50000
   61    65    66    37.50000  110.70000
   61    65    67    37.50000  110.70000
   61    65    68    37.50000  110.70000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   76    72    73    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
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    61   0.01700  1.0 1.0
   24    29    33    61  -0.23550 -1.0 2.0
   24    29    33    61   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.56750  1.0 1.0
   29    33    38    41  -0.07550 -1.0 2.0
   29    33    38    41   0.20000  1.0 3.0
   29    33    61    45   0.56750  1.0 1.0
   29    33    61    45  -0.07550 -1.0 2.0
   29    33    61    45   0.20000  1.0 3.0
   29    33    61    56   0.44750  1.0 1.0
   29    33    61    56  -0.17800 -1.0 2.0
   29    33    61    56   0.20200  1.0 3.0
   29    33    61    65   0.44750  1.0 1.0
   29    33    61    65  -0.17800 -1.0 2.0
   29    33    61    65   0.20200  1.0 3.0
   33    38    41    42   0.30150 -1.0 2.0
   33    38    41    43   0.65300  1.0 1.0
   33    38    41    43  -0.03850 -1.0 2.0
   33    38    41    43   0.33900  1.0 3.0
   33    61    65    66   0.15000  1.0 3.0
   33    61    65    67   0.15000  1.0 3.0
   33    61    65    68   0.15000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    41  -0.11250  1.0 3.0
   34    33    61    45   0.15000  1.0 3.0
   34    33    61    56   0.15000  1.0 3.0
   34    33    61    65   0.15000  1.0 3.0
   38    33    61    45   0.34400  1.0 1.0
   38    33    61    45   0.09450 -1.0 2.0
   38    33    61    45   0.11100  1.0 3.0
   38    33    61    56   0.56750  1.0 1.0
   38    33    61    56  -0.07550 -1.0 2.0
   38    33    61    56   0.20000  1.0 3.0
   38    33    61    65   0.56750  1.0 1.0
   38    33    61    65  -0.07550 -1.0 2.0
   38    33    61    65   0.20000  1.0 3.0
   38    41    43    44   0.04550  1.0 1.0
   38    41    43    44   0.83000 -1.0 2.0
   38    41    43    44  -0.04000  1.0 3.0
   38    41   -43    45  -0.33500  1.0 1.0
   38    41   -43    45   1.06600 -1.0 2.0
   38    41   -43    45  -0.14000  1.0 3.0
   39    38    41    42   0.00000  1.0 1.0
   39    38    41    43   0.00000  1.0 1.0
   40    38    41    42   0.00000  1.0 1.0
   40    38    41    43   0.00000  1.0 1.0
   41    43    45    46   7.00000 -1.0 2.0
   41    43    45    61   7.00000 -1.0 2.0
   42    41    43    44   0.00000  1.0 1.0
   42    41    43    45   1.00000 -1.0 2.0
   43    45    46    47   0.00000  1.0 1.0
   43    45    46    48   0.00000  1.0 1.0
   43    45    46    49   0.09850  1.0 1.0
   43    45    46    49   0.15250 -1.0 2.0
   43    45    46    49  -0.50650  1.0 3.0
   43    45   -61    33   0.09850  1.0 1.0
   43    45   -61    33   0.15250 -1.0 2.0
   43    45   -61    33  -0.50650  1.0 3.0
   43    45    61    56   0.09850  1.0 1.0
   43    45    61    56   0.15250 -1.0 2.0
   43    45    61    56  -0.50650  1.0 3.0
   43    45    61    65   0.09850  1.0 1.0
   43    45    61    65   0.15250 -1.0 2.0
   43    45    61    65  -0.50650  1.0 3.0
   44    43    45    46   7.00000 -1.0 2.0
   44    43    45    61   7.00000 -1.0 2.0
   45    46    49    50   0.15000  1.0 3.0
   45    46    49    51   0.15000  1.0 3.0
   45    46    49    52   0.34400  1.0 1.0
   45    46    49    52   0.09450 -1.0 2.0
   45    46    49    52   0.11100  1.0 3.0
   45    61    65    66   0.15000  1.0 3.0
   45    61    65    67   0.15000  1.0 3.0
   45    61    65    68   0.15000  1.0 3.0
   46    45    61    33   0.46850  1.0 1.0
   46    45    61    33   0.08550 -1.0 2.0
   46    45    61    33   0.09800  1.0 3.0
   46    45    61    56   0.46850  1.0 1.0
   46    45    61    56   0.08550 -1.0 2.0
   46    45    61    56   0.09800  1.0 3.0
   46    45    61    65   0.46850  1.0 1.0
   46    45    61    65   0.08550 -1.0 2.0
   46    45    61    65   0.09800  1.0 3.0
   46    49    52    53   0.15000  1.0 3.0
   46    49    52    54   0.56750  1.0 1.0
   46    49    52    54  -0.07550 -1.0 2.0
   46    49    52    54   0.20000  1.0 3.0
   46    49   -52    56   0.56750  1.0 1.0
   46    49   -52    56  -0.07550 -1.0 2.0
   46    49   -52    56   0.20000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    51   0.15000  1.0 3.0
   47    46    49    52   0.15000  1.0 3.0
   48    46    49    50   0.15000  1.0 3.0
   48    46    49    51   0.15000  1.0 3.0
   48    46    49    52   0.15000  1.0 3.0
   49    52    54    55   0.15000  1.0 3.0
   49    52    54    58   0.56750  1.0 1.0
   49    52    54    58  -0.07550 -1.0 2.0
   49    52    54    58   0.20000  1.0 3.0
   49    52    54    72   0.56750  1.0 1.0
   49    52    54    72  -0.07550 -1.0 2.0
   49    52    54    72   0.20000  1.0 3.0
   49    52    56    80  -0.95700  1.0 1.0
   49    52    56    80  -0.18200 -1.0 2.0
   49    52    56    80   0.29450  1.0 3.0
   49    52    56    57   0.39650  1.0 1.0
   49    52    56    57  -0.18350 -1.0 2.0
   49    52    56    57   0.41450  1.0 3.0
   49    52    56    61   0.56750  1.0 1.0
   49    52    56    61  -0.07550 -1.0 2.0
   49    52    56    61   0.20000  1.0 3.0
   50    49    52    53   0.15000  1.0 3.0
   50    49    52    54   0.15000  1.0 3.0
   50    49    52    56   0.15000  1.0 3.0
   51    49    52    53   0.15000  1.0 3.0
   51    49    52    54   0.15000  1.0 3.0
   51    49    52    56   0.15000  1.0 3.0
   52    54    58    59   0.15000  1.0 3.0
   52    54    58    60   0.15000  1.0 3.0
   52    54    58    62   0.56750  1.0 1.0
   52    54    58    62  -0.07550 -1.0 2.0
   52    54    58    62   0.20000  1.0 3.0
   52    54    72    71   0.62750  1.0 1.0
   52    54    72    71  -0.30950 -1.0 2.0
   52    54    72    71   0.27300  1.0 3.0
   52    54    72    73   0.56750  1.0 1.0
   52    54    72    73  -0.07550 -1.0 2.0
   52    54    72    73   0.20000  1.0 3.0
   52    54    72    76   0.56750  1.0 1.0
   52    54    72    76  -0.07550 -1.0 2.0
   52    54    72    76   0.20000  1.0 3.0
   52    56    61    33   0.56750  1.0 1.0
   52    56    61    33  -0.07550 -1.0 2.0
   52    56    61    33   0.20000  1.0 3.0
   52    56   -61    45   0.34400  1.0 1.0
   52    56   -61    45   0.09450 -1.0 2.0
   52    56   -61    45   0.11100  1.0 3.0
   52    56    61    65   0.56750  1.0 1.0
   52    56    61    65  -0.07550 -1.0 2.0
   52    56    61    65   0.20000  1.0 3.0
   53    52    54    55   0.15000  1.0 3.0
   53    52    54    58   0.15000  1.0 3.0
   53    52    54    72   0.15000  1.0 3.0
   53    52    56    80  -0.11250  1.0 3.0
   53    52    56    57   0.22100  1.0 3.0
   53    52    56    61   0.15000  1.0 3.0
   54    52    56    80  -0.95700  1.0 1.0
   54    52    56    80  -0.18200 -1.0 2.0
   54    52    56    80   0.29450  1.0 3.0
   54    52    56    57   0.39650  1.0 1.0
   54    52    56    57  -0.18350 -1.0 2.0
   54    52    56    57   0.41450  1.0 3.0
   54    52    56    61   0.56750  1.0 1.0
   54    52    56    61  -0.07550 -1.0 2.0
   54    52    56    61   0.20000  1.0 3.0
   54    58    62    63   0.15000  1.0 3.0
   54    58    62    64   0.15000  1.0 3.0
   54    58    62    69  -0.95700  1.0 1.0
   54    58    62    69  -0.18200 -1.0 2.0
   54    58    62    69   0.29450  1.0 3.0
   54    72    73    74   0.15000  1.0 3.0
   54    72    73    75   0.15000  1.0 3.0
   54    72   -73    80  -0.95700  1.0 1.0
   54    72   -73    80  -0.18200 -1.0 2.0
   54    72   -73    80   0.29450  1.0 3.0
   54    72    76    77   0.15000  1.0 3.0
   54    72    76    78   0.15000  1.0 3.0
   54    72    76    79   0.15000  1.0 3.0
   55    54    58    59   0.15000  1.0 3.0
   55    54    58    60   0.15000  1.0 3.0
   55    54    58    62   0.15000  1.0 3.0
   55    54    72    71   0.23400  1.0 3.0
   55    54    72    73   0.15000  1.0 3.0
   55    54    72    76   0.15000  1.0 3.0
   58    54    72    71   0.62750  1.0 1.0
   58    54    72    71  -0.30950 -1.0 2.0
   58    54    72    71   0.27300  1.0 3.0
   58    54    72    73   0.56750  1.0 1.0
   58    54    72    73  -0.07550 -1.0 2.0
   58    54    72    73   0.20000  1.0 3.0
   58    54    72    76   0.56750  1.0 1.0
   58    54    72    76  -0.07550 -1.0 2.0
   58    54    72    76   0.20000  1.0 3.0
   58    62    69    70   0.30150 -1.0 2.0
   58    62   -69    71   0.36750  1.0 3.0
   59    58    62    63   0.15000  1.0 3.0
   59    58    62    64   0.15000  1.0 3.0
   59    58    62    69  -0.11250  1.0 3.0
   60    58    62    63   0.15000  1.0 3.0
   60    58    62    64   0.15000  1.0 3.0
   60    58    62    69  -0.11250  1.0 3.0
   62    69    71    72   1.63150  1.0 1.0
   62    69    71    72   2.92000 -1.0 2.0
   63    62    69    70   0.00000  1.0 1.0
   63    62    69    71   0.00000  1.0 1.0
   64    62    69    70   0.00000  1.0 1.0
   64    62    69    71   0.00000  1.0 1.0
   69    71   -72    54  -0.25900  1.0 1.0
   69    71   -72    54  -0.47000 -1.0 2.0
   69    71   -72    54   0.11750  1.0 3.0
   69    71    72    73  -0.25900  1.0 1.0
   69    71    72    73  -0.47000 -1.0 2.0
   69    71    72    73   0.11750  1.0 3.0
   69    71    72    76  -0.25900  1.0 1.0
   69    71    72    76  -0.47000 -1.0 2.0
   69    71    72    76   0.11750  1.0 3.0
   70    69    71    72   3.00000 -1.0 2.0
   71    72    73    74   0.23400  1.0 3.0
   71    72    73    75   0.23400  1.0 3.0
   71    72    73    80  -0.09450  1.0 1.0
   71    72    73    80  -1.12950 -1.0 2.0
   71    72    73    80   0.54000  1.0 3.0
   71    72    76    77   0.23400  1.0 3.0
   71    72    76    78   0.23400  1.0 3.0
   71    72    76    79   0.23400  1.0 3.0
   72    54    58    59   0.15000  1.0 3.0
   72    54    58    60   0.15000  1.0 3.0
   72    54   -58    62   0.56750  1.0 1.0
   72    54   -58    62  -0.07550 -1.0 2.0
   72    54   -58    62   0.20000  1.0 3.0
   72    73    80    81   0.30150 -1.0 2.0
   72    73    80    56   0.60050  1.0 1.0
   72    73    80    56   0.05600 -1.0 2.0
   72    73    80    56   0.26150  1.0 3.0
   73    72    76    77   0.15000  1.0 3.0
   73    72    76    78   0.15000  1.0 3.0
   73    72    76    79   0.15000  1.0 3.0
   73    80   -56    52   0.60050  1.0 1.0
   73    80   -56    52   0.05600 -1.0 2.0
   73    80   -56    52   0.26150  1.0 3.0
   73    80    56    57   0.65300  1.0 1.0
   73    80    56    57  -0.03850 -1.0 2.0
   73    80    56    57   0.33900  1.0 3.0
   73    80    56    61   0.60050  1.0 1.0
   73    80    56    61   0.05600 -1.0 2.0
   73    80    56    61   0.26150  1.0 3.0
   74    73    80    81   0.00000  1.0 1.0
   74    73    80    56   0.00000  1.0 1.0
   75    73    80    81   0.00000  1.0 1.0
   75    73    80    56   0.00000  1.0 1.0
   80    56    61    33  -0.95700  1.0 1.0
   80    56    61    33  -0.18200 -1.0 2.0
   80    56    61    33   0.29450  1.0 3.0
   80    56    61    45  -0.98800  1.0 1.0
   80    56    61    45   0.48800 -1.0 2.0
   80    56    61    45   0.76800  1.0 3.0
   80    56    61    65  -0.95700  1.0 1.0
   80    56    61    65  -0.18200 -1.0 2.0
   80    56    61    65   0.29450  1.0 3.0
   81    80    56    52   0.30150 -1.0 2.0
   81    80    56    57   0.30150 -1.0 2.0
   81    80    56    61   0.30150 -1.0 2.0
   56    52    54    55   0.15000  1.0 3.0
   56    52    54    58   0.56750  1.0 1.0
   56    52    54    58  -0.07550 -1.0 2.0
   56    52    54    58   0.20000  1.0 3.0
   56    52   -54    72   0.56750  1.0 1.0
   56    52   -54    72  -0.07550 -1.0 2.0
   56    52   -54    72   0.20000  1.0 3.0
   56    61    65    66   0.15000  1.0 3.0
   56    61    65    67   0.15000  1.0 3.0
   56    61    65    68   0.15000  1.0 3.0
   57    56    61    33   0.39650  1.0 1.0
   57    56    61    33  -0.18350 -1.0 2.0
   57    56    61    33   0.41450  1.0 3.0
   57    56    61    45   0.54900  1.0 1.0
   57    56    61    45  -0.20450 -1.0 2.0
   57    56    61    45   0.19250  1.0 3.0
   57    56    61    65   0.39650  1.0 1.0
   57    56    61    65  -0.18350 -1.0 2.0
   57    56    61    65   0.41450  1.0 3.0
   61    33    38    39   0.15000  1.0 3.0
   61    33    38    40   0.15000  1.0 3.0
   61    33   -38    41  -0.95700  1.0 1.0
   61    33   -38    41  -0.18200 -1.0 2.0
   61    33   -38    41   0.29450  1.0 3.0
   61    45    46    47   0.34800  1.0 3.0
   61    45    46    48   0.34800  1.0 3.0
   61    45   -46    49   0.46850  1.0 1.0
   61    45   -46    49   0.08550 -1.0 2.0
   61    45   -46    49   0.09800  1.0 3.0
   76    72    73    74   0.15000  1.0 3.0
   76    72    73    75   0.15000  1.0 3.0
   76    72    73    80  -0.95700  1.0 1.0
   76    72    73    80  -0.18200 -1.0 2.0
   76    72    73    80   0.29450  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   38    43    41    42  10.50000 -1.0 2.0
   41    44    43    45   1.10000 -1.0 2.0
   46    61    45    43   1.10000 -1.0 2.0
   62    71    69    70  10.50000 -1.0 2.0
   73    56    80    81  10.50000 -1.0 2.0
END
