* LIGAND DATABASE FILE (OPLS2005)
*
001      80    84    157    262     464
    1     0 S   NP   _N1_     1    29.02603    93.96141   -20.43719
    2     1 S   H    _HN1     2     1.02951    93.07441    24.48249
    3     1 S   H    _H1_     3     1.02828    31.33075   143.00325
    4     1 S   H    _H2_     4     1.02774    86.77100   -83.76556
    5     1 S   CT   _CA1     5     1.50175   141.70215   153.54752
    6     5 S   HC   _HA1     6     1.09575   105.15740    53.43857
    7     5 S   CO3  _C1_     7     1.53814   112.20314   -66.65437
    8     7 S   O2Z  _O11     8     1.26386   114.94778   -44.34926
    9     7 S   O2Z  _O12     9     1.26235   114.87635   134.21546
   10     5 S   CT   _CB1    10     1.53035   107.36044   171.30381
   11    10 S   HC   HB11    11     1.09828   109.33448   -49.06911
   12    10 S   HC   HB12    12     1.09818   110.45963    67.51078
   13    10 S   CT   _CG1    13     1.53000   112.68814  -170.08252
   14    13 S   HC   HG11    14     1.09524   110.45953   -63.89980
   15    13 S   HC   HG12    15     1.09651   110.02590    55.31199
   16    13 S   C    _CD1    16     1.51819   112.11732   175.44869
   17    16 S   O    _OE1    17     1.22762   123.17993    -3.23241
   18    16 S   N    _N2_    18     1.38635   111.78466   177.15490
   19    18 S   H    _HN2    19     1.01584   119.05069     0.70997
   20    18 S   CT1  _CA2    20     1.46294   123.26494  -179.62727
   21    20 S   HC   _HA2    21     1.09743   109.19876   -10.78449
   22    20 S   C    _C2_    22     1.53374   108.54197  -126.25403
   23    22 S   O    _O2_    23     1.23031   122.42648  -148.96573
   24    20 S   CT   _CB2    32     1.53443   111.68582   111.10413
   25    24 S   HC   HB21    33     1.09418   109.91712    60.25523
   26    24 S   HC   HB22    34     1.09553   110.24411   177.93162
   27    22 S   N    _N3_    24     1.38393   113.46386    38.62942
   28    27 S   H    _HN3    25     1.01647   119.43875    -3.77999
   29    24 S   S    _SG2    35     1.83329   111.02736   -63.62806
   30    27 S   CT   _CA3    26     1.45277   123.10816   176.86993
   31    30 S   HC   HA31    27     1.09554   107.54888   -63.13382
   32    30 S   HC   HA32    28     1.09560   107.91151    53.25651
   33    29 S   CT   _C9_    36     1.85798   102.26625   137.04750
   34    33 S   OM   _O35    37     1.31587   109.45450    61.83440
   35    30 S   CO3  _C3_    29     1.52926   114.16790   175.22648
   36    35 S   O2Z  _O31    30     1.26360   116.06788    -0.66881
   37    35 S   O2Z  _O32    31     1.26432   114.40783   179.38802
   38    33 S   CT   _C6_    38     1.56981   110.63211   -64.21316
   39    38 S   HC   _H3_    39     1.09554   113.04295    29.73143
   40    38 S   C    _C7_    40     1.52701   103.02240   -84.84712
   41    40 S   O    _O34    41     1.22104   125.03823   158.91118
   42    38 S   CO4  _C5_    75     1.53152   115.96150   154.03965
   43    42 S   O    _O33    76     1.23145   122.49933    83.24229
   44    40 S   N    _N4_    42     1.38089   106.66326   -21.53933
   45    42 S   CT   _C4_    77     1.50830   116.61332   -98.00088
   46    45 S   HC   _H7_    78     1.09198   110.32615    54.65408
   47    45 S   HC   _H8_    79     1.09282   109.34947   -66.44593
   48    45 S   HC   _H9_    80     1.09359   109.60818   174.15092
   49    33 S   CT   _C8_    43     1.54787   111.96078  -175.68516
   50    49 S   HC   _H4_    44     1.10249   110.36094  -164.19760
   51    49 S   CT   _C10    45     1.53378   123.83555   -31.83517
   52    51 S   HC   _H5_    46     1.09518   112.55994    37.89439
   53    51 S   C5B  _C11    47     1.48843   115.11861   -87.57846
   54    51 S   CT   _C20    64     1.59666   101.02975   151.75242
   55    54 S   HC   _H6_    65     1.09928   108.47595  -157.94720
   56    53 S   C5A  _C12    48     1.37589   133.28251    84.27504
   57    56 S   HA   _H10    49     1.08117   131.72477    -1.61277
   58    44 S   CT   _C21    66     1.46748   131.04485   169.68014
   59    56 S   NA   _N5_    50     1.38022   107.84067   178.18188
   60    59 S   H    _H11    51     1.01037   124.75917   179.91153
   61    58 S   CT   _C22    67     1.54103   109.62511   -60.73453
   62    61 S   HC   _H17    68     1.09597   111.29104    64.18532
   63    61 S   HC   _H18    69     1.09492   112.07768   -55.33689
   64    61 S   HC   _H19    70     1.09558   110.87270  -175.88729
   65    58 S   CT   _C23    71     1.53185   111.65187    59.59918
   66    65 S   HC   _H20    72     1.09619   111.14523   -68.73668
   67    65 S   HC   _H21    73     1.09523   111.08828   171.64574
   68    65 S   HC   _H22    74     1.09468   112.12796    50.00482
   69    59 S   CN   _C13    52     1.37783   110.27676    -0.32445
   70    69 S   CA   _C18    53     1.39567   132.96583  -179.76427
   71    70 S   HA   _H14    54     1.08394   121.96641     0.27836
   72    70 S   CA   _C17    55     1.40640   116.66615  -179.28618
   73    72 S   HA   _H13    56     1.08796   118.94227   179.44117
   74    72 S   CA   _C16    57     1.40326   121.97771     0.02798
   75    74 S   HA   _H12    58     1.08687   119.41920   178.82597
   76    74 S   CA   _C15    59     1.39749   120.49340    -0.82424
   77    53 S   CR3  _C14    60     1.40820   120.14114   -97.76675
   78    76 S   CT   _C19    61     1.50462   125.39211   176.35031
   79    78 S   HC   _H15    62     1.09606   107.07776   -80.81941
   80    78 S   HC   _H16    63     1.09614   109.60822    36.09279
  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
  16   8   2   1   1  14   7  12   4   7   4  17   3   2   1   1
  12   5  16   7  13  17   7   7   4  12   7   3   8   3   2   1
   4   2   1   1   8   7   4   6   3   6   3   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    49    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    44    49    50    51    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    44    49    50    51    52    53    54    58    42    43    45  
   38    39    40    44    49    50    51    42  
   36    37  
   37  
    0  
   39    40    41    44    49    50    51    58    42    43    45    46    47    48  
   40    41    44    49    42    43    45  
   41    44    49    50    51    54    58    61    65    42    43    45  
   44    49    58    42  
   43    45    46    47    48    44    49  
   45    46    47    48  
   49    50    51    52    53    78    54    55    58    61    62    63    64    65    66    67    68  
   46    47    48  
   47    48  
   48  
    0  
   50    51    52    53    56    77    78    54    55    58    61    65  
   51    52    53    54    58  
   52    53    56    57    59    69    76    77    78    79    80    54    55    58    61    65  
   53    56    77    78    54    55    58  
   56    57    59    60    69    70    74    76    77    78    54    55    58  
   55    58    61    62    63    64    65    66    67    68    56    74    76    77    78    79    80  
   58    61    65    76    78    79    80  
   57    59    60    69    70    76    77  
   59    60    69    77  
   61    62    63    64    65    66    67    68    76    78    79    80  
   60    69    70    71    72    76    77  
   69    70    77  
   62    63    64    65    66    67    68    78  
   63    64    65  
   64    65  
   65  
   66    67    68    78  
   67    68  
   68  
    0  
   70    71    72    73    74    76    77    78  
   71    72    73    74    75    76    77  
   72    73    74    77  
   73    74    75    76    77    78  
   74    75    76  
   75    76    77    78    79    80  
   76    77    78  
   77    78    79    80  
   78    79    80  
   79    80  
   80  
    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  -0.175000   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   4.2000   0.3000  -0.012500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   42   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   44   3.2500   0.1700  -0.140000   1.8100   1.6000   0.054801302  -1.445846770
   45   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.010000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   51   3.5000   0.0660  -0.004100   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5500   0.0700  -0.174900   2.5000   1.7750   0.001000000  -0.843144165
   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   3.5500   0.0700  -0.107200   2.0020   1.7750   0.001000000  -0.843144165
   57   2.4200   0.0300   0.192900   1.3810   1.2100   0.030040813   0.268726247
   58   3.5000   0.0660   0.070000   1.9750   1.7500   0.005000000  -0.741685710
   59   3.2500   0.1700  -0.478600   1.8650   1.6500   0.001000000  -0.511443539
   60   0.5000   0.0300   0.357700   0.9960   0.8600   0.030040813  -0.651083722
   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  -0.180000   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   3.5500   0.0700   0.286000   2.5000   1.7750   0.001000000  -0.843144165
   70   3.5500   0.0700  -0.354100   2.5000   1.7750   0.001000000  -0.843144165
   71   2.4200   0.0300   0.179600   1.3810   1.2100   0.030040813   0.268726247
   72   3.5500   0.0700  -0.088800   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.135900   1.3810   1.2100   0.030040813   0.268726247
   74   3.5500   0.0700  -0.222200   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.148900   1.3810   1.2100   0.030040813   0.268726247
   76   3.5500   0.0700  -0.169400   2.5000   1.7750   0.001000000  -0.843144165
   77   3.5500   0.0700   0.123300   2.5000   1.7750   0.001000000  -0.843144165
   78   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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   570.000  1.307
   33    38   268.000  1.529
   33    49   268.000  1.529
   38    39   340.000  1.090
   38    40   317.000  1.522
   38    42   317.000  1.522
   40    41   570.000  1.229
   40    44   490.000  1.335
   44    49   337.000  1.449
   44    58   337.000  1.449
   49    50   340.000  1.090
   49    51   268.000  1.529
   51    52   340.000  1.090
   51    53   295.000  1.494
   51    54   268.000  1.529
   53    56   520.000  1.370
   53    77   400.000  1.418
   56    57   367.000  1.080
   56    59   427.000  1.381
   59    60   434.000  1.010
   59    69   450.000  1.364
   69    70   485.000  1.374
   69    77   480.000  1.377
   70    71   367.000  1.080
   70    72   469.000  1.400
   72    73   367.000  1.080
   72    74   469.000  1.400
   74    75   367.000  1.080
   74    76   469.000  1.400
   76    77   490.000  1.398
   76    78   317.000  1.510
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    54   268.000  1.529
   54    55   340.000  1.090
   54    58   268.000  1.529
   58    61   268.000  1.529
   58    65   268.000  1.529
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   42    43   570.000  1.229
   42    45   317.000  1.522
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   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    85.00000  114.68000
   29    33    38    75.00000  111.63000
   29    33    49    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    63.00000  111.10000
   33    38    42    63.00000  111.10000
   33    49    44    70.00000  110.72300
   33    49    50    37.50000  110.70000
   33    49    51    58.35000  112.70000
   38    33    34    50.00000  109.50000
   38    40    41    80.00000  120.40000
   38    40    44    70.00000  116.60000
   38    42    43    80.00000  120.40000
   38    42    45    70.00000  116.00000
   40    38    39    35.00000  109.50000
   40    44    49    50.00000  121.90000
   40    44    58    50.00000  121.90000
   44    40    41    80.00000  122.90000
   44    49    50    35.00000  109.50000
   44    49    51    70.00000  110.72300
   44    58    54    70.00000  110.72300
   44    58    61    70.00000  110.72300
   44    58    65    70.00000  110.72300
   49    33    34    50.00000  109.50000
   49    33    38    58.35000  112.70000
   49    51    52    37.50000  110.70000
   49    51    53    70.00000  112.62400
   49    51    54    58.35000  112.70000
   51    49    50    37.50000  110.70000
   51    53    56    55.00000  127.77900
   51    53    77    80.00000  105.07000
   51    54    78    58.35000  112.70000
   51    54    55    37.50000  110.70000
   51    54    58    58.35000  112.70000
   53    51    52    45.00000  111.11700
   53    56    57    35.00000  130.70000
   53    56    59    70.00000  106.30000
   53    77    69    80.00000  108.23900
   53    77    76    50.00000  136.08700
   56    59    60    35.00000  120.00000
   56    59    69    85.00000  109.59900
   59    56    57    35.00000  121.60000
   59    69    70    65.00000  126.13900
   59    69    77    90.00000  107.25500
   69    59    60    35.00000  121.00000
   69    70    71    40.00000  120.02000
   69    70    72    65.00000  119.97700
   69    77    76    70.00000  117.96600
   70    72    73    35.00000  120.00000
   70    72    74    63.00000  120.00000
   72    70    71    35.00000  120.00000
   72    74    75    35.00000  120.00000
   72    74    76    63.00000  120.00000
   74    72    73    35.00000  120.00000
   74    76    77    70.00000  112.88000
   74    76    78    70.00000  120.00000
   76    74    75    35.00000  120.00000
   76    78    79    35.00000  109.50000
   76    78    80    35.00000  109.50000
   76    78    54    70.00000  112.17500
   77    53    56    80.00000  108.23900
   77    69    70    70.00000  112.88000
   78    76    77    80.00000  105.07000
   78    54    55    37.50000  110.70000
   78    54    58    58.35000  112.70000
   80    78    79    33.00000  107.80000
   54    51    52    37.50000  110.70000
   54    51    53    70.00000  112.62400
   54    78    79    37.50000  110.70000
   54    78    80    37.50000  110.70000
   54    58    61    58.35000  112.70000
   54    58    65    58.35000  112.70000
   58    44    49    50.00000  118.00000
   58    54    55    37.50000  110.70000
   58    61    62    37.50000  110.70000
   58    61    63    37.50000  110.70000
   58    61    64    37.50000  110.70000
   58    65    66    37.50000  110.70000
   58    65    67    37.50000  110.70000
   58    65    68    37.50000  110.70000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   65    58    61    58.35000  112.70000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   42    38    39    35.00000  109.50000
   42    38    40    70.00000  107.85200
   42    45    46    35.00000  109.50000
   42    45    47    35.00000  109.50000
   42    45    48    35.00000  109.50000
   45    42    43    80.00000  120.40000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    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   0.13850  1.0 1.0
   24    29    33    34  -1.34450 -1.0 2.0
   24    29    33    34   0.57400  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    49   0.01700  1.0 1.0
   24    29    33    49  -0.23550 -1.0 2.0
   24    29    33    49   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   0.56750  1.0 1.0
   29    33    38    40  -0.07550 -1.0 2.0
   29    33    38    40   0.20000  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    49    44   0.56750  1.0 1.0
   29    33    49    44  -0.07550 -1.0 2.0
   29    33    49    44   0.20000  1.0 3.0
   29    33    49    50   0.15000  1.0 3.0
   29    33    49    51   0.44750  1.0 1.0
   29    33    49    51  -0.17800 -1.0 2.0
   29    33    49    51   0.20200  1.0 3.0
   33    38    40    41   0.30150 -1.0 2.0
   33    38   -40    44   1.39750  1.0 1.0
   33    38   -40    44  -0.07950 -1.0 2.0
   33    38   -40    44  -0.18750  1.0 3.0
   33    38    42    43   0.30150 -1.0 2.0
   33    38    42    45   0.60050  1.0 1.0
   33    38    42    45   0.05600 -1.0 2.0
   33    38    42    45   0.26150  1.0 3.0
   33    49    51    52   0.15000  1.0 3.0
   33    49    51    53  -0.03700  1.0 1.0
   33    49    51    53   0.37200 -1.0 2.0
   33    49    51    53  -0.47300  1.0 3.0
   33    49    51    54   0.56750  1.0 1.0
   33    49    51    54  -0.07550 -1.0 2.0
   33    49    51    54   0.20000  1.0 3.0
   34    33    38    39   0.23400  1.0 3.0
   34    33    38    40  -0.09450  1.0 1.0
   34    33    38    40  -1.12950 -1.0 2.0
   34    33    38    40   0.54000  1.0 3.0
   34    33    38    42  -0.09450  1.0 1.0
   34    33    38    42  -1.12950 -1.0 2.0
   34    33    38    42   0.54000  1.0 3.0
   34    33    49    44   1.12100  1.0 1.0
   34    33    49    44  -0.16500 -1.0 2.0
   34    33    49    50   0.23400  1.0 3.0
   34    33    49    51   0.62750  1.0 1.0
   34    33    49    51  -0.30950 -1.0 2.0
   34    33    49    51   0.27300  1.0 3.0
   38    33   -49    44   0.43900  1.0 1.0
   38    33   -49    44   0.49100 -1.0 2.0
   38    33   -49    44   0.28400  1.0 3.0
   38    33    49    50   0.15000  1.0 3.0
   38    33    49    51   0.56750  1.0 1.0
   38    33    49    51  -0.07550 -1.0 2.0
   38    33    49    51   0.20000  1.0 3.0
   38    40   -44    49   1.49850  1.0 1.0
   38    40   -44    49   1.53950 -1.0 2.0
   38    40    44    58   1.49850  1.0 1.0
   38    40    44    58   1.53950 -1.0 2.0
   38    42    45    46   0.00000  1.0 1.0
   38    42    45    47   0.00000  1.0 1.0
   38    42    45    48   0.00000  1.0 1.0
   39    38    40    41   0.00000  1.0 1.0
   39    38    40    44   0.00000  1.0 1.0
   39    38    42    43   0.00000  1.0 1.0
   39    38    42    45   0.00000  1.0 1.0
   40    38    42    43   0.30150 -1.0 2.0
   40    38    42    45   0.65300  1.0 1.0
   40    38    42    45  -0.03850 -1.0 2.0
   40    38    42    45   0.33900  1.0 3.0
   40    44   -49    33  -0.43950  1.0 1.0
   40    44   -49    33  -0.08100 -1.0 2.0
   40    44   -49    33   0.03350  1.0 3.0
   40    44    49    50   0.00000  1.0 1.0
   40    44    49    51  -0.43950  1.0 1.0
   40    44    49    51  -0.08100 -1.0 2.0
   40    44    49    51   0.03350  1.0 3.0
   40    44    58    54  -0.43950  1.0 1.0
   40    44    58    54  -0.08100 -1.0 2.0
   40    44    58    54   0.03350  1.0 3.0
   40    44    58    61  -0.43950  1.0 1.0
   40    44    58    61  -0.08100 -1.0 2.0
   40    44    58    61   0.03350  1.0 3.0
   40    44    58    65  -0.43950  1.0 1.0
   40    44    58    65  -0.08100 -1.0 2.0
   40    44    58    65   0.03350  1.0 3.0
   41    40    44    49   3.04450 -1.0 2.0
   41    40    44    58   3.04450 -1.0 2.0
   44    49    51    52   0.15000  1.0 3.0
   44    49    51    53   0.08550  1.0 1.0
   44    49    51    53   1.07500 -1.0 2.0
   44    49    51    53  -0.10950  1.0 3.0
   44    49   -51    54   0.43900  1.0 1.0
   44    49   -51    54   0.49100 -1.0 2.0
   44    49   -51    54   0.28400  1.0 3.0
   44    58    61    62   0.15000  1.0 3.0
   44    58    61    63   0.15000  1.0 3.0
   44    58    61    64   0.15000  1.0 3.0
   44    58    65    66   0.15000  1.0 3.0
   44    58    65    67   0.15000  1.0 3.0
   44    58    65    68   0.15000  1.0 3.0
   49    33    38    39   0.15000  1.0 3.0
   49    33   -38    40  -0.95700  1.0 1.0
   49    33   -38    40  -0.18200 -1.0 2.0
   49    33   -38    40   0.29450  1.0 3.0
   49    33    38    42  -0.95700  1.0 1.0
   49    33    38    42  -0.18200 -1.0 2.0
   49    33    38    42   0.29450  1.0 3.0
   49    44   -58    54  -0.05900 -1.0 2.0
   49    44    58    61  -0.05900 -1.0 2.0
   49    44    58    65  -0.05900 -1.0 2.0
   49    51    53    56   0.04150 -1.0 2.0
   49    51    53    77   0.04150 -1.0 2.0
   49    51    54    78   0.56750  1.0 1.0
   49    51    54    78  -0.07550 -1.0 2.0
   49    51    54    78   0.20000  1.0 3.0
   49    51    54    55   0.15000  1.0 3.0
   49    51   -54    58   0.56750  1.0 1.0
   49    51   -54    58  -0.07550 -1.0 2.0
   49    51   -54    58   0.20000  1.0 3.0
   50    49    51    52   0.15000  1.0 3.0
   50    49    51    53   0.43200  1.0 3.0
   50    49    51    54   0.15000  1.0 3.0
   51    53    56    57   3.62500 -1.0 2.0
   51    53    56    59   3.62500 -1.0 2.0
   51    53    77    69   3.62500 -1.0 2.0
   51    53    77    76   3.62500 -1.0 2.0
   51    54   -58    44   0.43900  1.0 1.0
   51    54   -58    44   0.49100 -1.0 2.0
   51    54   -58    44   0.28400  1.0 3.0
   51    54    58    61   0.56750  1.0 1.0
   51    54    58    61  -0.07550 -1.0 2.0
   51    54    58    61   0.20000  1.0 3.0
   51    54    58    65   0.56750  1.0 1.0
   51    54    58    65  -0.07550 -1.0 2.0
   51    54    58    65   0.20000  1.0 3.0
   52    51    53    56   0.00000  1.0 1.0
   52    51    53    77   0.00000  1.0 1.0
   52    51    54    78   0.15000  1.0 3.0
   52    51    54    55   0.15000  1.0 3.0
   52    51    54    58   0.15000  1.0 3.0
   53    51    54    78  -0.03700  1.0 1.0
   53    51    54    78   0.37200 -1.0 2.0
   53    51    54    78  -0.47300  1.0 3.0
   53    51    54    55   0.43200  1.0 3.0
   53    51    54    58  -0.03700  1.0 1.0
   53    51    54    58   0.37200 -1.0 2.0
   53    51    54    58  -0.47300  1.0 3.0
   53    56    59    60   1.40000 -1.0 2.0
   53    56   -59    69   3.62500 -1.0 2.0
   56    53   -77    69   3.62500 -1.0 2.0
   56    53    77    76   3.62500 -1.0 2.0
   56    59    69    70   3.62500 -1.0 2.0
   56    59   -69    77   3.62500 -1.0 2.0
   57    56    59    60   2.00000 -1.0 2.0
   57    56    59    69   3.62500 -1.0 2.0
   59    69    70    71   3.62500 -1.0 2.0
   59    69    70    72   3.62500 -1.0 2.0
   59    69   -77    53   3.62500 -1.0 2.0
   59    69    77    76   3.62500 -1.0 2.0
   60    59    69    70   2.00000 -1.0 2.0
   60    59    69    77   2.00000 -1.0 2.0
   69    70    72    73   3.62500 -1.0 2.0
   69    70    72    74   3.62500 -1.0 2.0
   70    69    77    53   3.62500 -1.0 2.0
   70    69    77    76   3.62500 -1.0 2.0
   70    72    74    75   3.62500 -1.0 2.0
   70    72   -74    76   3.62500 -1.0 2.0
   71    70    72    73   3.62500 -1.0 2.0
   71    70    72    74   3.62500 -1.0 2.0
   72    74    76    77   3.62500 -1.0 2.0
   72    74    76    78   3.62500 -1.0 2.0
   73    72    74    75   3.62500 -1.0 2.0
   73    72    74    76   3.62500 -1.0 2.0
   74    76    77    53   3.62500 -1.0 2.0
   74    76   -77    69   3.62500 -1.0 2.0
   74    76    78    79   0.00000  1.0 1.0
   74    76    78    80   0.00000  1.0 1.0
   74    76    78    54   0.04150 -1.0 2.0
   75    74    76    77   3.62500 -1.0 2.0
   75    74    76    78   3.62500 -1.0 2.0
   76    78   -54    51  -0.03700  1.0 1.0
   76    78   -54    51   0.37200 -1.0 2.0
   76    78   -54    51  -0.47300  1.0 3.0
   76    78    54    55   0.43200  1.0 3.0
   76    78    54    58  -0.03700  1.0 1.0
   76    78    54    58   0.37200 -1.0 2.0
   76    78    54    58  -0.47300  1.0 3.0
   77    53    56    57   3.62500 -1.0 2.0
   77    53   -56    59   3.62500 -1.0 2.0
   77    69    70    71   3.62500 -1.0 2.0
   77    69   -70    72   3.62500 -1.0 2.0
   77    76    78    79   0.00000  1.0 1.0
   77    76    78    80   0.00000  1.0 1.0
   77    76    78    54   0.04150 -1.0 2.0
   78    76   -77    53   3.62500 -1.0 2.0
   78    76    77    69   3.62500 -1.0 2.0
   78    54    58    44   0.43900  1.0 1.0
   78    54    58    44   0.49100 -1.0 2.0
   78    54    58    44   0.28400  1.0 3.0
   78    54    58    61   0.56750  1.0 1.0
   78    54    58    61  -0.07550 -1.0 2.0
   78    54    58    61   0.20000  1.0 3.0
   78    54    58    65   0.56750  1.0 1.0
   78    54    58    65  -0.07550 -1.0 2.0
   78    54    58    65   0.20000  1.0 3.0
   79    78    54    51   0.15000  1.0 3.0
   79    78    54    55   0.15000  1.0 3.0
   79    78    54    58   0.15000  1.0 3.0
   80    78    54    51   0.15000  1.0 3.0
   80    78    54    55   0.15000  1.0 3.0
   80    78    54    58   0.15000  1.0 3.0
   54    51    53    56   0.04150 -1.0 2.0
   54    51   -53    77   0.04150 -1.0 2.0
   54    58    61    62   0.15000  1.0 3.0
   54    58    61    63   0.15000  1.0 3.0
   54    58    61    64   0.15000  1.0 3.0
   54    58    65    66   0.15000  1.0 3.0
   54    58    65    67   0.15000  1.0 3.0
   54    58    65    68   0.15000  1.0 3.0
   55    54    58    44   0.15000  1.0 3.0
   55    54    58    61   0.15000  1.0 3.0
   55    54    58    65   0.15000  1.0 3.0
   58    44    49    33  -0.05900 -1.0 2.0
   58    44    49    50   0.00000  1.0 1.0
   58    44   -49    51  -0.05900 -1.0 2.0
   61    58    65    66   0.15000  1.0 3.0
   61    58    65    67   0.15000  1.0 3.0
   61    58    65    68   0.15000  1.0 3.0
   65    58    61    62   0.15000  1.0 3.0
   65    58    61    63   0.15000  1.0 3.0
   65    58    61    64   0.15000  1.0 3.0
   42    38    40    41   0.30150 -1.0 2.0
   42    38    40    44   0.00000  1.0 1.0
   43    42    45    46   0.00000  1.0 1.0
   43    42    45    47   0.00000  1.0 1.0
   43    42    45    48   0.00000  1.0 1.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   38    44    40    41  10.50000 -1.0 2.0
   58    40    44    49   1.00000 -1.0 2.0
   56    77    53    51   4.00000 -1.0 2.0
   59    57    56    53   1.10000 -1.0 2.0
   60    56    59    69   1.00000 -1.0 2.0
   70    77    69    59   4.00000 -1.0 2.0
   72    71    70    69   1.10000 -1.0 2.0
   74    73    72    70   1.10000 -1.0 2.0
   76    75    74    72   1.10000 -1.0 2.0
   77    78    76    74   4.00000 -1.0 2.0
   69    76    77    53   4.00000 -1.0 2.0
   38    45    42    43  10.50000 -1.0 2.0
END
