* LIGAND DATABASE FILE (OPLS2005)
*
001      80    81    147    221     435
    1     0 S   NP   _N1_     1    28.86047    96.78433   -22.35996
    2     1 S   H    _HN1     2     1.02952    70.10287    22.61310
    3     1 S   H    _H1_     3     1.02830    44.75356   166.53982
    4     1 S   H    _H2_     4     1.02783    96.52988   -84.58139
    5     1 S   CT   _CA1     5     1.50106   148.43154   119.46198
    6     5 S   HC   _HA1     6     1.09571   105.22593    92.65118
    7     5 S   CO3  _C1_     7     1.53814   112.46089   -27.62549
    8     7 S   O2Z  _O11     8     1.26369   115.00840   -42.39719
    9     7 S   O2Z  _O12     9     1.26242   114.96093   136.83035
   10     5 S   CT   _CB1    10     1.53097   107.43992  -149.32903
   11    10 S   HC   HB11    11     1.09826   109.44373   -49.75865
   12    10 S   HC   HB12    12     1.09815   110.40709    66.87210
   13    10 S   CT   _CG1    13     1.52965   112.56783  -170.76584
   14    13 S   HC   HG11    14     1.09591   110.53676   -63.77962
   15    13 S   HC   HG12    15     1.09664   109.88115    55.42299
   16    13 S   C    _CD1    16     1.51787   112.37359   175.90720
   17    16 S   O    _OE1    17     1.22709   123.34978     2.20593
   18    16 S   N    _N2_    18     1.38586   111.51143  -177.90492
   19    18 S   H    _HN2    19     1.01585   118.96443     2.04985
   20    18 S   CT1  _CA2    20     1.46207   123.56882   179.47140
   21    20 S   HC   _HA2    21     1.09722   109.49314    -1.14995
   22    20 S   C    _C2_    22     1.53503   108.61232  -116.86759
   23    22 S   O    _O2_    23     1.23059   122.37154  -148.22377
   24    20 S   CT   _CB2    32     1.53288   111.13043   121.02833
   25    24 S   HC   HB21    33     1.09441   109.21222    55.74928
   26    24 S   HC   HB22    34     1.09466   109.99939   174.37315
   27    22 S   N    _N3_    24     1.38347   113.62558    39.25375
   28    27 S   H    _HN3    25     1.01606   119.55752    -3.45865
   29    24 S   S    _SG2    35     1.82898   111.33534   -66.72140
   30    27 S   CT   _CA3    26     1.45277   123.10637   177.05982
   31    30 S   HC   HA31    27     1.09551   107.51240   -64.40124
   32    30 S   HC   HA32    28     1.09560   107.96916    52.01222
   33    29 S   CT   _C7_    36     1.88649   101.81965   148.84180
   34    30 S   CO3  _C3_    29     1.52924   114.13955   174.02040
   35    34 S   O2Z  _O31    30     1.26367   116.07945    -0.36154
   36    34 S   O2Z  _O32    31     1.26433   114.39974   179.69353
   37    33 S   CT   _C8_    37     1.53673   107.17464  -170.80149
   38    37 S   HC   _H12    38     1.09684   111.34711   171.45548
   39    37 S   HC   _H13    39     1.09851   110.32423    55.24216
   40    33 S   OS   _O34    76     1.44875   110.30326   -49.33311
   41    37 S   C    _C9_    40     1.50955   115.08646   -65.74290
   42    41 S   O    _O33    41     1.23500   118.52570   155.21649
   43    40 S   CT   _C10    77     1.41992   117.52470   -71.37652
   44    43 S   HC   _H14    78     1.09376   107.84557   170.12653
   45    43 S   HC   _H15    79     1.09265   112.13270    51.27980
   46    43 S   HC   _H16    80     1.09336   110.58849   -72.42618
   47    41 S   N    _N4_    42     1.39046   117.53878   -25.54395
   48    47 S   CT   _C5_    43     1.49536   125.62692    -4.17833
   49    48 S   OM   _O41    44     1.32727   106.64303  -122.53429
   50    48 S   HC   _H3_    45     1.09999   102.12883   112.61662
   51    47 S   CT   _C4_    72     1.46859   117.39562   171.17167
   52    51 S   HC   _H9_    73     1.09377   109.42536   110.59701
   53    51 S   HC   _H10    74     1.09337   111.78751    -9.41133
   54    51 S   HC   _H11    75     1.09429   109.05586  -129.12220
   55    33 S   CT   _C6_    46     1.58328   113.29572    70.50546
   56    55 S   CZ   _C11    47     1.50114   107.34819  -176.09304
   57    56 S   NZ   _N5_    48     1.16161   178.72466    67.21463
   58    55 S   OS1  _O35    49     1.44687   105.05617   -61.66385
   59    58 S   CO1  _C12    50     1.42825   119.01870   174.07596
   60    59 S   HC   _H4_    51     1.09649   110.27497    35.23907
   61    59 S   CT   _C13    52     1.53571   106.77828   154.09740
   62    61 S   HC   _H5_    53     1.09702   110.04643    52.48269
   63    61 S   CT   _C14    54     1.53116   111.18429   174.47703
   64    63 S   HC   _H6_    55     1.09663   110.25768    73.15528
   65    61 S   OH5  _O40    70     1.42981   109.98534   -64.28174
   66    65 S   HO   _H22    71     0.97241   108.16603   -57.80967
   67    63 S   CT   _C15    56     1.53235   111.28657   -49.59926
   68    67 S   HC   _H7_    57     1.09648   108.63557   -72.09281
   69    63 S   OH5  _O39    68     1.42986   109.62414  -170.93861
   70    69 S   HO   _H21    69     0.97260   108.01377    60.27271
   71    67 S   CT   _C16    58     1.53352   110.54115    49.48060
   72    71 S   HC   _H8_    59     1.09832   110.28736    64.37411
   73    67 S   OH5  _O38    66     1.42650   109.76338   171.21280
   74    73 S   HO   _H20    67     0.97238   108.13159   -57.98244
   75    59 S   OS1  _O36    60     1.42776   110.39827   -87.39928
   76    71 S   CT   _C17    61     1.53102   112.99549  -175.87650
   77    76 S   HC   _H17    62     1.09446   110.87333   -65.55133
   78    76 S   HC   _H18    63     1.09513   110.16924   173.67963
   79    76 S   OH5  _O37    64     1.42313   110.72744    54.71796
   80    79 S   HO   _H19    65     0.97223   107.03068   178.00325
  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  11   5   4   3
  19   2   1   1  12   6   5   9  10   3   4   2   1   1  10  11
   5   4   4   2   1   1   7   3   1   8  13   6  12   7  13   7
   4   1  12   7   3   1   9   6   3   1   4   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    55    40    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    41    48    55    56    58    40    43  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    41    42    47    48    49    50    55    56    57    58    59    40    43    44    45    46  
   35    36  
   36  
    0  
   38    39    41    42    47    48    55    56    58    51    40    43  
   39    41    42    47    55    40  
   41    42    47    55    40  
   43    44    45    46    41    48    55    56    58  
   42    47    48    49    50    55    51    52    53    54  
   47    48    51  
   44    45    46    55  
   45    46  
   46  
    0  
   48    49    50    55    56    58    51    52    53    54  
   49    50    55    56    57    58    59    51    52    53    54  
   50    55    56    58    51  
   55    56    58    51  
   52    53    54    55  
   53    54  
   54  
    0  
   56    57    58    59    60    61    75  
   57    58    59  
   58  
   59    60    61    62    63    71    75    65  
   60    61    62    63    64    67    71    72    75    76    69    65    66  
   61    62    63    71    75    65  
   62    63    64    67    68    71    75    73    69    70    65    66  
   63    64    67    75    69    65    66  
   64    67    68    71    72    75    76    73    74    69    70    65    66  
   67    68    71    73    69    70    65  
   66    67    69    75  
    0  
   68    71    72    75    76    77    78    79    73    74    69    70  
   71    72    75    76    73    74    69  
   70    71    73  
    0  
   72    75    76    77    78    79    80    73    74  
   75    76    77    78    79    73  
   74    75    76  
    0  
   76    77    78    79  
   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  -0.316400   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.348900   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   41   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   43   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   47   3.2500   0.1700  -0.192500   1.8100   1.6000   0.054801302  -1.445846770
   48   4.2000   0.3000   0.042500   1.9750   1.7500   0.005000000  -0.741685710
   49   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   50   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   51   3.5000   0.0660  -0.110000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   55   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   56   3.3000   0.0660   0.560000   2.0580   1.8250   0.025318638  -1.264311570
   57   3.2800   0.1700  -0.560000   2.2500   2.0000   0.024786691  -1.117108600
   58   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   59   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   66   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   70   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   71   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   73   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   74   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   75   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   76   3.5000   0.0660   0.145000   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   80   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   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    37   268.000  1.529
   33    55   268.000  1.529
   33    40   320.000  1.410
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    41   317.000  1.522
   41    42   570.000  1.229
   41    47   490.000  1.335
   47    48   337.000  1.449
   47    51   337.000  1.449
   48    49   570.000  1.307
   48    50   340.000  1.090
   48    55   268.000  1.529
   55    56   390.000  1.470
   55    58   335.000  1.422
   56    57   650.000  1.157
   58    59   370.000  1.399
   59    60   360.000  1.097
   59    61   255.000  1.525
   59    75   370.000  1.399
   61    62   340.000  1.090
   61    63   268.000  1.529
   61    65   355.000  1.421
   63    64   340.000  1.090
   63    67   268.000  1.529
   63    69   355.000  1.421
   67    68   340.000  1.090
   67    71   268.000  1.529
   67    73   355.000  1.421
   71    72   340.000  1.090
   71    75   335.000  1.422
   71    76   268.000  1.529
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   355.000  1.421
   79    80   580.000  0.967
   73    74   580.000  0.967
   69    70   580.000  0.967
   65    66   580.000  0.967
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   340.000  1.090
   40    43   320.000  1.410
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    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    37    75.00000  111.63000
   29    33    55    75.00000  111.63000
   29    33    40    85.00000  114.68000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    41    63.00000  111.10000
   33    55    48    58.35000  112.70000
   33    55    56    58.35000  112.70000
   33    55    58    95.00000  107.88500
   33    40    43    60.00000  109.50000
   37    41    42    80.00000  120.40000
   37    41    47    70.00000  116.60000
   39    37    38    33.00000  107.80000
   41    37    38    35.00000  109.50000
   41    37    39    35.00000  109.50000
   41    47    48    50.00000  121.90000
   41    47    51    50.00000  121.90000
   47    41    42    80.00000  122.90000
   47    48    49    95.00000  111.00000
   47    48    50    35.00000  109.50000
   47    48    55    70.00000  110.72300
   47    51    52    35.00000  109.50000
   47    51    53    35.00000  109.50000
   47    51    54    35.00000  109.50000
   48    55    56    58.35000  112.70000
   48    55    58    95.00000  107.88500
   50    48    49    45.00000  125.66300
   55    33    37    58.35000  112.70000
   55    48    49    50.00000  109.50000
   55    48    50    37.50000  110.70000
   55    56    57   150.00000  180.00000
   55    58    59    90.00000  112.10700
   58    55    56    90.00000  109.17800
   58    59    60    60.00000  105.75400
   58    59    61    90.00000  109.70700
   58    59    75   110.00000  113.16000
   59    61    62    45.00000  109.54000
   59    61    63    70.00000  111.10000
   59    61    65    90.00000  109.42000
   59    75    71    90.00000  112.10700
   61    59    60    45.00000  111.65000
   61    63    64    37.50000  110.70000
   61    63    67    58.35000  112.70000
   61    63    69    90.00000  111.45300
   61    65    66    65.00000  108.53500
   63    61    62    37.50000  110.70000
   63    67    68    37.50000  110.70000
   63    67    71    58.35000  112.70000
   63    67    73    90.00000  111.45300
   63    69    70    65.00000  108.53500
   67    63    64    37.50000  110.70000
   67    71    72    37.50000  110.70000
   67    71    75    95.00000  107.88500
   67    71    76    58.35000  112.70000
   67    73    74    65.00000  108.53500
   71    67    68    37.50000  110.70000
   71    76    77    37.50000  110.70000
   71    76    78    37.50000  110.70000
   71    76    79    90.00000  111.45300
   75    59    60    60.00000  105.75400
   75    59    61    90.00000  109.70700
   75    71    72    55.00000  108.98800
   76    71    72    37.50000  110.70000
   76    71    75    95.00000  107.88500
   76    79    80    65.00000  108.53500
   78    76    77    33.00000  107.80000
   79    76    77    60.00000  109.39000
   79    76    78    60.00000  109.39000
   73    67    68    60.00000  109.39000
   73    67    71    90.00000  111.45300
   69    63    64    60.00000  109.39000
   69    63    67    90.00000  111.45300
   65    61    62    60.00000  109.39000
   65    61    63    90.00000  111.45300
   51    47    48    50.00000  118.00000
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    33.00000  107.80000
   40    33    37    50.00000  109.50000
   40    33    55    50.00000  109.50000
   40    43    44    35.00000  109.50000
   40    43    45    35.00000  109.50000
   40    43    46    35.00000  109.50000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    55   0.01700  1.0 1.0
   24    29    33    55  -0.23550 -1.0 2.0
   24    29    33    55   0.21350  1.0 3.0
   24    29    33    40   0.13850  1.0 1.0
   24    29    33    40  -1.34450 -1.0 2.0
   24    29    33    40   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.15000  1.0 3.0
   29    33    37    39   0.15000  1.0 3.0
   29    33    37    41   0.56750  1.0 1.0
   29    33    37    41  -0.07550 -1.0 2.0
   29    33    37    41   0.20000  1.0 3.0
   29    33    55    48   0.44750  1.0 1.0
   29    33    55    48  -0.17800 -1.0 2.0
   29    33    55    48   0.20200  1.0 3.0
   29    33    55    56   0.56750  1.0 1.0
   29    33    55    56  -0.07550 -1.0 2.0
   29    33    55    56   0.20000  1.0 3.0
   29    33    55    58   0.56750  1.0 1.0
   29    33    55    58  -0.07550 -1.0 2.0
   29    33    55    58   0.20000  1.0 3.0
   29    33    40    43   0.14700  1.0 1.0
   29    33    40    43  -1.16150 -1.0 2.0
   29    33    40    43   0.48700  1.0 3.0
   33    37    41    42   0.30150 -1.0 2.0
   33    37    41    47   1.39750  1.0 1.0
   33    37    41    47  -0.07950 -1.0 2.0
   33    37    41    47  -0.18750  1.0 3.0
   33    55    56    57   0.00000  1.0 1.0
   33    55    58    59   0.06250  1.0 1.0
   33    55    58    59  -0.01100 -1.0 2.0
   33    55    58    59   0.28050  1.0 3.0
   33    40    43    44   0.37050  1.0 3.0
   33    40    43    45   0.37050  1.0 3.0
   33    40    43    46   0.37050  1.0 3.0
   37    33    55    48   0.56750  1.0 1.0
   37    33    55    48  -0.07550 -1.0 2.0
   37    33    55    48   0.20000  1.0 3.0
   37    33    55    56  -0.74000  1.0 1.0
   37    33    55    56   0.24050 -1.0 2.0
   37    33    55    56   0.24650  1.0 3.0
   37    33    55    58   0.62750  1.0 1.0
   37    33    55    58  -0.30950 -1.0 2.0
   37    33    55    58   0.27300  1.0 3.0
   37    33    40    43   0.06250  1.0 1.0
   37    33    40    43  -0.01100 -1.0 2.0
   37    33    40    43   0.28050  1.0 3.0
   37    41   -47    48   1.49850  1.0 1.0
   37    41   -47    48   1.53950 -1.0 2.0
   37    41    47    51   1.49850  1.0 1.0
   37    41    47    51   1.53950 -1.0 2.0
   38    37    41    42   0.00000  1.0 1.0
   38    37    41    47   0.00000  1.0 1.0
   39    37    41    42   0.00000  1.0 1.0
   39    37    41    47   0.00000  1.0 1.0
   41    47    48    49  -2.75650  1.0 1.0
   41    47    48    49  -1.18150 -1.0 2.0
   41    47    48    49   0.81900  1.0 3.0
   41    47    48    50   0.00000  1.0 1.0
   41    47    48    55  -0.43950  1.0 1.0
   41    47    48    55  -0.08100 -1.0 2.0
   41    47    48    55   0.03350  1.0 3.0
   41    47    51    52   0.00000  1.0 1.0
   41    47    51    53   0.00000  1.0 1.0
   41    47    51    54   0.00000  1.0 1.0
   42    41    47    48   3.04450 -1.0 2.0
   42    41    47    51   3.04450 -1.0 2.0
   47    48   -55    33   0.43900  1.0 1.0
   47    48   -55    33   0.49100 -1.0 2.0
   47    48   -55    33   0.28400  1.0 3.0
   47    48    55    56   0.56750  1.0 1.0
   47    48    55    56  -0.07550 -1.0 2.0
   47    48    55    56   0.20000  1.0 3.0
   47    48    55    58   1.12100  1.0 1.0
   47    48    55    58  -0.16500 -1.0 2.0
   48    47    51    52   0.00000  1.0 1.0
   48    47    51    53   0.00000  1.0 1.0
   48    47    51    54   0.00000  1.0 1.0
   48    55    56    57   0.00000  1.0 1.0
   48    55    58    59   0.06250  1.0 1.0
   48    55    58    59  -0.01100 -1.0 2.0
   48    55    58    59   0.28050  1.0 3.0
   49    48    55    33   0.62750  1.0 1.0
   49    48    55    33  -0.30950 -1.0 2.0
   49    48    55    33   0.27300  1.0 3.0
   49    48    55    56   0.56750  1.0 1.0
   49    48    55    56  -0.07550 -1.0 2.0
   49    48    55    56   0.20000  1.0 3.0
   49    48    55    58   1.11900  1.0 1.0
   49    48    55    58  -1.16350 -1.0 2.0
   49    48    55    58  -0.34150  1.0 3.0
   50    48    55    33   0.15000  1.0 3.0
   50    48    55    56   0.15000  1.0 3.0
   50    48    55    58   0.23400  1.0 3.0
   55    33    37    38   0.15000  1.0 3.0
   55    33    37    39   0.15000  1.0 3.0
   55    33   -37    41  -0.95700  1.0 1.0
   55    33   -37    41  -0.18200 -1.0 2.0
   55    33   -37    41   0.29450  1.0 3.0
   55    33    40    43   0.06250  1.0 1.0
   55    33    40    43  -0.01100 -1.0 2.0
   55    33    40    43   0.28050  1.0 3.0
   55    58    59    60   0.37050  1.0 3.0
   55    58    59    61   0.06250  1.0 1.0
   55    58    59    61  -0.01100 -1.0 2.0
   55    58    59    61   0.28050  1.0 3.0
   55    58    59    75  -0.12700  1.0 1.0
   55    58    59    75  -1.16200 -1.0 2.0
   55    58    59    75   0.58800  1.0 3.0
   56    55    58    59   0.37500  1.0 3.0
   58    55    56    57   0.00000  1.0 1.0
   58    59    61    62   0.23400  1.0 3.0
   58    59    61    63   0.62750  1.0 1.0
   58    59    61    63  -0.30950 -1.0 2.0
   58    59    61    63   0.27300  1.0 3.0
   58    59    61    65   1.51850  1.0 1.0
   58    59    75    71  -0.70400  1.0 1.0
   58    59    75    71  -0.90350 -1.0 2.0
   59    61    63    64   0.15000  1.0 3.0
   59    61    63    67   0.56750  1.0 1.0
   59    61    63    67  -0.07550 -1.0 2.0
   59    61    63    67   0.20000  1.0 3.0
   59    61    63    69  -0.47750  1.0 1.0
   59    61    65    66   0.29150  1.0 1.0
   59    61    65    66  -0.28350 -1.0 2.0
   59    61    65    66   0.43600  1.0 3.0
   60    59    61    62   0.15000  1.0 3.0
   60    59    61    63   0.15000  1.0 3.0
   60    59    61    65   0.23400  1.0 3.0
   60    59    75    71   0.37050  1.0 3.0
   61    59    75    71   0.06250  1.0 1.0
   61    59    75    71  -0.01100 -1.0 2.0
   61    59    75    71   0.28050  1.0 3.0
   61    63    67    68   0.15000  1.0 3.0
   61    63   -67    71   0.56750  1.0 1.0
   61    63   -67    71  -0.07550 -1.0 2.0
   61    63   -67    71   0.20000  1.0 3.0
   61    63    67    73  -0.47750  1.0 1.0
   61    63    69    70   0.29150  1.0 1.0
   61    63    69    70  -0.28350 -1.0 2.0
   61    63    69    70   0.43600  1.0 3.0
   62    61    63    64   0.15000  1.0 3.0
   62    61    63    67   0.15000  1.0 3.0
   62    61    63    69   0.23400  1.0 3.0
   62    61    65    66   0.19450  1.0 3.0
   63    61    65    66   0.29150  1.0 1.0
   63    61    65    66  -0.28350 -1.0 2.0
   63    61    65    66   0.43600  1.0 3.0
   63    67    71    72   0.15000  1.0 3.0
   63    67    71    75   0.62750  1.0 1.0
   63    67    71    75  -0.30950 -1.0 2.0
   63    67    71    75   0.27300  1.0 3.0
   63    67    71    76   0.56750  1.0 1.0
   63    67    71    76  -0.07550 -1.0 2.0
   63    67    71    76   0.20000  1.0 3.0
   63    67    73    74   0.29150  1.0 1.0
   63    67    73    74  -0.28350 -1.0 2.0
   63    67    73    74   0.43600  1.0 3.0
   64    63    67    68   0.15000  1.0 3.0
   64    63    67    71   0.15000  1.0 3.0
   64    63    67    73   0.23400  1.0 3.0
   64    63    69    70   0.19450  1.0 3.0
   67    63    69    70   0.29150  1.0 1.0
   67    63    69    70  -0.28350 -1.0 2.0
   67    63    69    70   0.43600  1.0 3.0
   67    71   -75    59   0.06250  1.0 1.0
   67    71   -75    59  -0.01100 -1.0 2.0
   67    71   -75    59   0.28050  1.0 3.0
   67    71    76    77   0.15000  1.0 3.0
   67    71    76    78   0.15000  1.0 3.0
   67    71    76    79  -0.47750  1.0 1.0
   68    67    71    72   0.15000  1.0 3.0
   68    67    71    75   0.23400  1.0 3.0
   68    67    71    76   0.15000  1.0 3.0
   68    67    73    74   0.19450  1.0 3.0
   71    67    73    74   0.29150  1.0 1.0
   71    67    73    74  -0.28350 -1.0 2.0
   71    67    73    74   0.43600  1.0 3.0
   71    76    79    80   0.29150  1.0 1.0
   71    76    79    80  -0.28350 -1.0 2.0
   71    76    79    80   0.43600  1.0 3.0
   72    71    75    59   0.37050  1.0 3.0
   72    71    76    77   0.15000  1.0 3.0
   72    71    76    78   0.15000  1.0 3.0
   72    71    76    79   0.23400  1.0 3.0
   75    59    61    62   0.23400  1.0 3.0
   75    59   -61    63   0.62750  1.0 1.0
   75    59   -61    63  -0.30950 -1.0 2.0
   75    59   -61    63   0.27300  1.0 3.0
   75    59    61    65   1.51850  1.0 1.0
   75    71    76    77   0.23400  1.0 3.0
   75    71    76    78   0.23400  1.0 3.0
   75    71    76    79   1.51850  1.0 1.0
   76    71    75    59   0.06250  1.0 1.0
   76    71    75    59  -0.01100 -1.0 2.0
   76    71    75    59   0.28050  1.0 3.0
   77    76    79    80   0.19450  1.0 3.0
   78    76    79    80   0.19450  1.0 3.0
   73    67    71    72   0.23400  1.0 3.0
   73    67    71    75   1.51850  1.0 1.0
   73    67    71    76  -0.47750  1.0 1.0
   69    63    67    68   0.23400  1.0 3.0
   69    63    67    71  -0.47750  1.0 1.0
   69    63    67    73   3.77950  1.0 1.0
   65    61    63    64   0.23400  1.0 3.0
   65    61    63    67  -0.47750  1.0 1.0
   65    61    63    69   3.77950  1.0 1.0
   51    47    48    49   0.17850 -1.0 2.0
   51    47    48    50   0.00000  1.0 1.0
   51    47    48    55   0.00000  1.0 1.0
   40    33    37    38   0.23400  1.0 3.0
   40    33    37    39   0.23400  1.0 3.0
   40    33    37    41  -0.09450  1.0 1.0
   40    33    37    41  -1.12950 -1.0 2.0
   40    33    37    41   0.54000  1.0 3.0
   40    33    55    48   0.62750  1.0 1.0
   40    33    55    48  -0.30950 -1.0 2.0
   40    33    55    48   0.27300  1.0 3.0
   40    33    55    56   0.56750  1.0 1.0
   40    33    55    56  -0.07550 -1.0 2.0
   40    33    55    56   0.20000  1.0 3.0
   40    33    55    58   1.11900  1.0 1.0
   40    33    55    58  -1.16350 -1.0 2.0
   40    33    55    58  -0.34150  1.0 3.0
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
   35    30    34    36  10.50000 -1.0 2.0
   37    47    41    42  10.50000 -1.0 2.0
   51    41    47    48   1.00000 -1.0 2.0
END
