* LIGAND DATABASE FILE (OPLS2005)
*
001      78    81    141    227     413
    1     0 S   NP   _N1_     1    28.90660    93.36677   -20.04102
    2     1 S   H    _HN1     2     1.02963    94.71500    13.12639
    3     1 S   H    _H1_     3     1.02835    32.13741   128.13349
    4     1 S   H    _H2_     4     1.02778    84.56172   -94.85346
    5     1 S   CT   _CA1     5     1.50140   141.97890   145.47510
    6     5 S   HC   _HA1     6     1.09567   105.26577    49.63194
    7     5 S   CO3  _C1_     7     1.53829   112.14424   -70.67890
    8     7 S   O2Z  _O11     8     1.26366   115.00397   -46.72793
    9     7 S   O2Z  _O12     9     1.26210   114.97390   132.20378
   10     5 S   CT   _CB1    10     1.53078   107.38285   167.62447
   11    10 S   HC   HB11    11     1.09829   109.58787   -49.03753
   12    10 S   HC   HB12    12     1.09824   110.29402    67.55855
   13    10 S   CT   _CG1    13     1.53028   112.65203  -170.03666
   14    13 S   HC   HG11    14     1.09464   110.32819   -60.48163
   15    13 S   HC   HG12    15     1.09626   110.05721    58.77236
   16    13 S   C    _CD1    16     1.51789   112.12869   179.43490
   17    16 S   O    _OE1    17     1.22757   123.10851    -0.17583
   18    16 S   N    _N2_    18     1.38720   111.94199   179.45968
   19    18 S   H    _HN2    19     1.01602   119.14131     2.52646
   20    18 S   CT1  _CA2    20     1.46316   122.98919  -177.59523
   21    20 S   HC   _HA2    21     1.09734   109.20249    -3.97059
   22    20 S   C    _C2_    22     1.53406   109.08812  -119.79941
   23    22 S   O    _O2_    23     1.23045   121.97578  -148.09327
   24    20 S   CT   _CB2    32     1.53548   111.68414   117.45606
   25    24 S   HC   HB21    33     1.09284   109.91858    65.17332
   26    24 S   HC   HB22    34     1.09559   110.18348  -177.47431
   27    22 S   N    _N3_    24     1.38418   113.61131    39.25585
   28    27 S   H    _HN3    25     1.01511   118.94496    -0.88999
   29    24 S   S    _SG2    35     1.82764   111.42129   -58.39841
   30    27 S   CT   _CA3    26     1.45473   123.64308   175.31759
   31    30 S   HC   HA31    27     1.09512   109.49182    19.07846
   32    30 S   HC   HA32    28     1.09508   107.05428   136.10618
   33    29 S   CT   _C23    36     1.83556   101.06834   140.20359
   34    33 S   HC   _H3_    37     1.09585   108.24631    58.05296
   35    30 S   CO3  _C3_    29     1.52913   112.94875  -104.58639
   36    35 S   O2Z  _O31    30     1.26421   115.34036   -46.12890
   37    35 S   O2Z  _O32    31     1.26348   115.02453   134.76483
   38    33 S   CO4  _C21    38     1.51600   106.54777   173.98077
   39    38 S   O    _O26    39     1.22808   121.58762   -96.00211
   40    38 S   CA   _C10    40     1.49133   117.83257    81.28454
   41    40 S   CA   _C8_    41     1.39944   119.47213    15.38614
   42    41 S   CA   _C5_    42     1.40024   120.37125  -177.19397
   43    42 S   HA   _H31    43     1.08888   120.00059   179.67857
   44    41 S   CO4  _C20    74     1.48229   121.05739     4.11009
   45    44 S   O    _O25    75     1.22676   121.16024  -176.09826
   46    42 S   CA   _C13    44     1.40270   120.92024    -0.54894
   47    33 S   CT   _C22    76     1.52021   115.23845   -64.58756
   48    47 S   HC   _H34    77     1.09776   109.95482   174.97582
   49    47 S   HC   _H35    78     1.09350   111.84475    56.56332
   50    46 S   CA   _C11    45     1.41028   119.14739     0.06853
   51    46 S   CT   _C25    70     1.50572   118.86197   179.51181
   52    51 S   HC   _H40    71     1.09456   110.57838   122.58622
   53    51 S   HC   _H41    72     1.09458   110.33723  -115.96300
   54    51 S   HC   _H42    73     1.09525   111.56972     3.53646
   55    40 S   CA   _C15    46     1.40458   121.44196  -162.58789
   56    50 S   CM   _C17    49     1.47789   120.73840   179.67979
   57    55 S   OH   _O28    47     1.37398   121.98051    -1.75647
   58    57 S   HO   _H44    48     0.97348   109.33900    -2.17214
   59    56 S   CM   _C16    50     1.33831   119.05920    91.92212
   60    59 S   HC   _H33    51     1.08628   121.64247    -0.27836
   61    59 S   CO4  _C19    52     1.47554   122.41321   179.75772
   62    61 S   O    _O24    53     1.22546   120.03758   179.67254
   63    61 S   CA   _C9_    54     1.47794   118.25662    -0.30261
   64    63 S   CA   _C7_    55     1.39772   119.57124     0.05595
   65    64 S   CA   _C4_    56     1.40335   120.23659  -180.00000
   66    65 S   HA   _H30    57     1.08830   120.35941  -179.53860
   67    56 S   CO4  _C18    68     1.48665   120.16143   -88.63416
   68    67 S   O    _O23    69     1.22605   121.30377     0.54500
   69    65 S   CA   _C12    58     1.39976   120.60417     0.51548
   70    69 S   CA   _C6_    59     1.39770   119.05398    -1.22013
   71    70 S   HA   _H32    60     1.08789   120.02095  -178.84988
   72    69 S   CT   _C24    64     1.49931   120.43556  -178.50629
   73    72 S   HC   _H37    65     1.09432   109.99771    87.76516
   74    72 S   HC   _H38    66     1.09511   110.94465  -151.75010
   75    72 S   HC   _H39    67     1.09510   110.89753   -32.74462
   76    63 S   CA   _C14    61     1.40228   121.42595   179.84298
   77    76 S   OH   _O27    62     1.36930   123.44060    -0.13848
   78    77 S   HO   _H43    63     0.97384   108.99608     0.25641
  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
  11   7   2   1   1  11   4  12  12  12   4   6   3  10   2   1
   1  14   5   2   1   1   5  10   1   1   8   4   8   3  11   9
  11   4   3   1   8   8   3   4   2   1   1   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    47    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    44    47    48    49  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    55    44    45    47    48    49  
   38    39    40    44    47    48    49  
   36    37  
   37  
    0  
   39    40    41    42    50    55    57    44    47    48    49  
   40    41    55    47  
   41    42    43    46    50    55    57    58    56    44    45    47  
   42    43    46    50    55    57    51    44    45    47    48    49  
   43    46    50    55    56    51    52    53    54    44    45    47  
   46    50    51    44  
   45    47    48    49    46    55  
   47    48    49  
   50    55    57    56    59    67    51    52    53    54  
   48    49  
   49  
    0  
   55    57    58    56    59    60    61    64    67    68    51    52    53    54  
   52    53    54    55    56  
   53    54  
   54  
    0  
   57    58    56    59    67  
   59    60    61    62    63    64    65    67    68    57  
   58  
    0  
   60    61    62    63    64    76    67    68  
   61    62    63    67  
   62    63    64    65    70    76    77    67  
   63    64    76  
   64    65    66    69    70    71    76    77    78    67    68  
   65    66    69    70    76    77    72    67    68  
   66    69    70    71    76    72    73    74    75    67    68  
   69    70    72    67  
   68    69    76  
    0  
   70    71    76    77    72    73    74    75  
   71    76    77    78    72    73    74    75  
   76    77    72  
   73    74    75    76  
   74    75  
   75  
    0  
   77    78  
   78  
    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   2.4200   0.0150   0.060000   1.3810   1.2100   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   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   40   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   41   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   43   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   44   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   46   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   47   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   49   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   50   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   51   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   56   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   57   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   58   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   59   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   60   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   61   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   63   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   64   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   65   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   66   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   67   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   68   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   69   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   70   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   71   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   72   3.5000   0.0660  -0.065000   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   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   77   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.435000   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  1.522
   33    47   268.000  1.529
   38    39   570.000  1.229
   38    40   310.000  1.470
   40    41   469.000  1.400
   40    55   469.000  1.400
   41    42   469.000  1.400
   41    44   310.000  1.470
   42    43   367.000  1.080
   42    46   469.000  1.400
   46    50   469.000  1.400
   46    51   317.000  1.510
   50    55   469.000  1.400
   50    56   320.000  1.460
   55    57   450.000  1.364
   57    58   553.000  0.945
   56    59   549.000  1.340
   56    67   320.000  1.462
   59    60   340.000  1.080
   59    61   320.000  1.462
   61    62   570.000  1.229
   61    63   310.000  1.470
   63    64   469.000  1.400
   63    76   469.000  1.400
   64    65   469.000  1.400
   64    67   310.000  1.470
   65    66   367.000  1.080
   65    69   469.000  1.400
   69    70   469.000  1.400
   69    72   317.000  1.510
   70    71   367.000  1.080
   70    76   469.000  1.400
   76    77   450.000  1.364
   77    78   553.000  0.945
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   67    68   570.000  1.229
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   340.000  1.090
   44    45   570.000  1.229
   44    47   317.000  1.522
   47    48   340.000  1.090
   47    49   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  110.18000
   29    33    47    75.00000  111.63000
   33    38    39    80.00000  120.40000
   33    38    40    65.00000  115.47100
   33    47    44    63.00000  111.10000
   33    47    48    37.50000  110.70000
   33    47    49    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    40    41    60.00000  119.52600
   38    40    55    60.00000  119.52600
   40    38    39    75.00000  123.78400
   40    41    42    63.00000  120.00000
   40    41    44    60.00000  119.52600
   40    55    50    63.00000  120.00000
   40    55    57    70.00000  120.00000
   41    42    43    35.00000  120.00000
   41    42    46    63.00000  120.00000
   41    44    45    75.00000  123.78400
   41    44    47    65.00000  115.47100
   42    46    50    63.00000  120.00000
   42    46    51    70.00000  120.00000
   46    42    43    35.00000  120.00000
   46    50    55    63.00000  120.00000
   46    50    56    60.00000  118.70000
   46    51    52    35.00000  109.50000
   46    51    53    35.00000  109.50000
   46    51    54    35.00000  109.50000
   50    55    57    70.00000  120.00000
   50    56    59    60.00000  123.66000
   50    56    67    60.00000  124.00000
   55    40    41    63.00000  120.00000
   55    57    58    35.00000  113.00000
   56    50    55    60.00000  118.70000
   56    59    60    35.00000  120.00000
   56    59    61    65.00000  118.96000
   56    67    64    65.00000  117.02400
   56    67    68    80.00000  123.72100
   59    61    62    80.00000  123.72100
   59    61    63    65.00000  117.02400
   61    59    60    40.00000  117.72500
   61    63    64    60.00000  119.52600
   61    63    76    60.00000  119.52600
   63    61    62    75.00000  123.78400
   63    64    65    63.00000  120.00000
   63    64    67    60.00000  119.52600
   63    76    70    63.00000  120.00000
   63    76    77    70.00000  120.00000
   64    65    66    35.00000  120.00000
   64    65    69    63.00000  120.00000
   64    67    68    75.00000  123.78400
   65    69    70    63.00000  120.00000
   65    69    72    70.00000  120.00000
   69    65    66    35.00000  120.00000
   69    70    71    35.00000  120.00000
   69    70    76    63.00000  120.00000
   69    72    73    35.00000  109.50000
   69    72    74    35.00000  109.50000
   69    72    75    35.00000  109.50000
   70    76    77    70.00000  120.00000
   76    63    64    63.00000  120.00000
   76    70    71    35.00000  120.00000
   76    77    78    35.00000  113.00000
   72    69    70    70.00000  120.00000
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   67    56    59    65.00000  118.96000
   67    64    65    60.00000  119.52600
   51    46    50    70.00000  120.00000
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    33.00000  107.80000
   44    41    42    60.00000  119.52600
   44    47    48    35.00000  109.50000
   44    47    49    35.00000  109.50000
   47    33    34    37.50000  110.70000
   47    33    38    63.00000  111.10000
   47    44    45    80.00000  120.40000
   49    47    48    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    47   0.01700  1.0 1.0
   24    29    33    47  -0.23550 -1.0 2.0
   24    29    33    47   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   0.30150 -1.0 2.0
   29    33    38    40   0.65300  1.0 1.0
   29    33    38    40  -0.03850 -1.0 2.0
   29    33    38    40   0.33900  1.0 3.0
   29    33    47    44   0.56750  1.0 1.0
   29    33    47    44  -0.07550 -1.0 2.0
   29    33    47    44   0.20000  1.0 3.0
   29    33    47    48   0.15000  1.0 3.0
   29    33    47    49   0.15000  1.0 3.0
   33    38    40    41   2.26350  1.0 1.0
   33    38    40    41   0.76750 -1.0 2.0
   33    38    40    41   0.22500  1.0 3.0
   33    38    40    55   2.26350  1.0 1.0
   33    38    40    55   0.76750 -1.0 2.0
   33    38    40    55   0.22500  1.0 3.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    47    44  -0.11250  1.0 3.0
   34    33    47    48   0.15000  1.0 3.0
   34    33    47    49   0.15000  1.0 3.0
   38    33    47    44   0.11950  1.0 1.0
   38    33    47    44   0.20300 -1.0 2.0
   38    33    47    44  -0.70800  1.0 3.0
   38    33    47    48  -0.11250  1.0 3.0
   38    33    47    49  -0.11250  1.0 3.0
   38    40    41    42   3.62500 -1.0 2.0
   38    40   -41    44   3.62500 -1.0 2.0
   38    40    55    50   3.62500 -1.0 2.0
   38    40    55    57   3.62500 -1.0 2.0
   39    38    40    41   1.05000 -1.0 2.0
   39    38    40    55   1.05000 -1.0 2.0
   40    41    42    43   3.62500 -1.0 2.0
   40    41    42    46   3.62500 -1.0 2.0
   40    41    44    45   1.05000 -1.0 2.0
   40    41    44    47   2.26350  1.0 1.0
   40    41    44    47   0.76750 -1.0 2.0
   40    41    44    47   0.22500  1.0 3.0
   40    55    57    58   0.84100 -1.0 2.0
   41    40    55    50   3.62500 -1.0 2.0
   41    40    55    57   3.62500 -1.0 2.0
   41    42   -46    50   3.62500 -1.0 2.0
   41    42    46    51   3.62500 -1.0 2.0
   41    44   -47    33   0.05850 -1.0 2.0
   41    44   -47    33   0.17250  1.0 3.0
   41    44    47    48   0.00000  1.0 1.0
   41    44    47    49   0.00000  1.0 1.0
   42    41    44    45   1.05000 -1.0 2.0
   42    41    44    47   2.26350  1.0 1.0
   42    41    44    47   0.76750 -1.0 2.0
   42    41    44    47   0.22500  1.0 3.0
   42    46    50    55   3.62500 -1.0 2.0
   42    46    50    56   3.62500 -1.0 2.0
   42    46    51    52   0.00000  1.0 1.0
   42    46    51    53   0.00000  1.0 1.0
   42    46    51    54   0.00000  1.0 1.0
   43    42    46    50   3.62500 -1.0 2.0
   43    42    46    51   3.62500 -1.0 2.0
   46    50   -55    40   3.62500 -1.0 2.0
   46    50    55    57   3.62500 -1.0 2.0
   46    50    56    59   0.15800  1.0 1.0
   46    50    56    59   1.85350 -1.0 2.0
   46    50    56    59  -0.48700  1.0 3.0
   46    50    56    67  -0.01750  1.0 1.0
   46    50    56    67  -0.32000 -1.0 2.0
   46    50    56    67   0.00600  1.0 3.0
   50    46    51    52   0.00000  1.0 1.0
   50    46    51    53   0.00000  1.0 1.0
   50    46    51    54   0.00000  1.0 1.0
   50    55    57    58   0.84100 -1.0 2.0
   50    56    59    60   7.00000 -1.0 2.0
   50    56    59    61   7.00000 -1.0 2.0
   50    56    67    64   1.50000 -1.0 2.0
   50    56    67    68  -0.52200  1.0 1.0
   50    56    67    68   0.82950 -1.0 2.0
   55    40   -41    42   3.62500 -1.0 2.0
   55    40    41    44   3.62500 -1.0 2.0
   55    50    56    59   0.15800  1.0 1.0
   55    50    56    59   1.85350 -1.0 2.0
   55    50    56    59  -0.48700  1.0 3.0
   55    50    56    67  -0.01750  1.0 1.0
   55    50    56    67  -0.32000 -1.0 2.0
   55    50    56    67   0.00600  1.0 3.0
   56    50    55    40   3.62500 -1.0 2.0
   56    50    55    57   3.62500 -1.0 2.0
   56    59    61    62   1.00000 -1.0 2.0
   56    59    61    63  -1.65800  1.0 1.0
   56    59    61    63   0.77650 -1.0 2.0
   59    56    67    64  -1.65800  1.0 1.0
   59    56    67    64   0.77650 -1.0 2.0
   59    56    67    68   1.00000 -1.0 2.0
   59    61   -63    64  -0.11500  1.0 1.0
   59    61   -63    64   1.10450 -1.0 2.0
   59    61   -63    64  -0.48050  1.0 3.0
   59    61    63    76  -0.11500  1.0 1.0
   59    61    63    76   1.10450 -1.0 2.0
   59    61    63    76  -0.48050  1.0 3.0
   60    59    61    62   0.00000  1.0 1.0
   60    59    61    63   1.64500 -1.0 2.0
   61    63    64    65   3.62500 -1.0 2.0
   61    63    64    67   3.62500 -1.0 2.0
   61    63    76    70   3.62500 -1.0 2.0
   61    63    76    77   3.62500 -1.0 2.0
   62    61    63    64   1.05000 -1.0 2.0
   62    61    63    76   1.05000 -1.0 2.0
   63    64    65    66   3.62500 -1.0 2.0
   63    64    65    69   3.62500 -1.0 2.0
   63    64   -67    56  -0.11500  1.0 1.0
   63    64   -67    56   1.10450 -1.0 2.0
   63    64   -67    56  -0.48050  1.0 3.0
   63    64    67    68   1.05000 -1.0 2.0
   63    76    77    78   0.84100 -1.0 2.0
   64    63    76    70   3.62500 -1.0 2.0
   64    63    76    77   3.62500 -1.0 2.0
   64    65   -69    70   3.62500 -1.0 2.0
   64    65    69    72   3.62500 -1.0 2.0
   65    64    67    56  -0.11500  1.0 1.0
   65    64    67    56   1.10450 -1.0 2.0
   65    64    67    56  -0.48050  1.0 3.0
   65    64    67    68   1.05000 -1.0 2.0
   65    69    70    71   3.62500 -1.0 2.0
   65    69    70    76   3.62500 -1.0 2.0
   65    69    72    73   0.00000  1.0 1.0
   65    69    72    74   0.00000  1.0 1.0
   65    69    72    75   0.00000  1.0 1.0
   66    65    69    70   3.62500 -1.0 2.0
   66    65    69    72   3.62500 -1.0 2.0
   69    70   -76    63   3.62500 -1.0 2.0
   69    70    76    77   3.62500 -1.0 2.0
   70    69    72    73   0.00000  1.0 1.0
   70    69    72    74   0.00000  1.0 1.0
   70    69    72    75   0.00000  1.0 1.0
   70    76    77    78   0.84100 -1.0 2.0
   71    70    76    63   3.62500 -1.0 2.0
   71    70    76    77   3.62500 -1.0 2.0
   76    63   -64    65   3.62500 -1.0 2.0
   76    63    64    67   3.62500 -1.0 2.0
   72    69    70    71   3.62500 -1.0 2.0
   72    69    70    76   3.62500 -1.0 2.0
   67    56    59    60   7.00000 -1.0 2.0
   67    56   -59    61   7.00000 -1.0 2.0
   67    64    65    66   3.62500 -1.0 2.0
   67    64    65    69   3.62500 -1.0 2.0
   51    46    50    55   3.62500 -1.0 2.0
   51    46    50    56   3.62500 -1.0 2.0
   44    41    42    43   3.62500 -1.0 2.0
   44    41    42    46   3.62500 -1.0 2.0
   45    44    47    33   0.30150 -1.0 2.0
   45    44    47    48   0.00000  1.0 1.0
   45    44    47    49   0.00000  1.0 1.0
   47    33    38    39   0.30150 -1.0 2.0
   47    33   -38    40   0.05850 -1.0 2.0
   47    33   -38    40   0.17250  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    40    38    39  10.50000 -1.0 2.0
   41    55    40    38   4.00000 -1.0 2.0
   42    44    41    40   4.00000 -1.0 2.0
   46    43    42    41   1.10000 -1.0 2.0
   50    51    46    42   4.00000 -1.0 2.0
   55    56    50    46   4.00000 -1.0 2.0
   50    57    55    40   4.00000 -1.0 2.0
   50    67    56    59   1.10000 -1.0 2.0
   61    60    59    56   1.10000 -1.0 2.0
   59    63    61    62  10.50000 -1.0 2.0
   64    76    63    61   4.00000 -1.0 2.0
   65    67    64    63   4.00000 -1.0 2.0
   69    66    65    64   1.10000 -1.0 2.0
   70    72    69    65   4.00000 -1.0 2.0
   76    71    70    69   1.10000 -1.0 2.0
   70    77    76    63   4.00000 -1.0 2.0
   56    64    67    68  10.50000 -1.0 2.0
   41    47    44    45  10.50000 -1.0 2.0
END
