* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    152    242     453
    1     0 S   NP   _N1_     1    29.24684    94.06138   -25.07933
    2     1 S   H    _HN1     2     1.02789   113.10799  -106.44425
    3     1 S   H    _H1_     3     1.02947    86.91131     2.21806
    4     1 S   H    _H2_     4     1.02831    20.34848   174.57899
    5     1 S   CT   _CA1     5     1.50104   122.27545   114.51606
    6     5 S   HC   _HA1     6     1.09570   105.21268    78.08938
    7     5 S   CO3  _C1_     7     1.53794   112.44237   -42.21889
    8     7 S   O2Z  _O11     8     1.26378   115.00305   -43.02170
    9     7 S   O2Z  _O12     9     1.26235   114.94938   136.13815
   10     5 S   CT   _CB1    10     1.53074   107.43824  -163.86470
   11    10 S   HC   HB11    11     1.09833   109.44579   -49.21247
   12    10 S   HC   HB12    12     1.09818   110.43013    67.41692
   13    10 S   CT   _CG1    13     1.52998   112.57939  -170.15533
   14    13 S   HC   HG11    14     1.09580   110.64878   -64.63179
   15    13 S   HC   HG12    15     1.09664   109.80412    54.63338
   16    13 S   C    _CD1    16     1.51764   112.16125   175.15839
   17    16 S   O    _OE1    17     1.22730   123.23216     7.09169
   18    16 S   N    _N2_    18     1.38655   111.71475  -173.13219
   19    18 S   H    _HN2    19     1.01571   119.04406     2.00769
   20    18 S   CT1  _CA2    20     1.46113   123.31175   178.82563
   21    20 S   HC   _HA2    21     1.09579   109.25036     2.94663
   22    20 S   C    _C2_    22     1.53548   108.98642  -112.21255
   23    22 S   O    _O2_    23     1.23068   122.20487  -149.53505
   24    20 S   CT   _CB2    32     1.53332   111.69364   125.22572
   25    24 S   HC   HB21    33     1.09654   109.64668    63.63860
   26    24 S   HC   HB22    34     1.09571   110.90965  -178.98567
   27    22 S   N    _N3_    24     1.38309   113.77245    37.96583
   28    27 S   H    _HN3    25     1.01580   119.55833    -3.40036
   29    24 S   S    _SG2    35     1.82771   114.45641   -56.05118
   30    27 S   CT   _CA3    26     1.45280   123.23624   177.06195
   31    30 S   HC   HA31    27     1.09549   107.52410   -64.26436
   32    30 S   HC   HA32    28     1.09556   107.97367    52.17660
   33    29 S   CT   _C22    36     1.82469    99.83706   -66.82638
   34    33 S   HC   _H23    37     1.09451   108.48151   -54.86487
   35    33 S   HC   _H24    38     1.09375   109.88732    61.30210
   36    30 S   CO3  _C3_    29     1.52961   114.06569   174.16461
   37    36 S   O2Z  _O31    30     1.26377   116.06120    -0.61676
   38    36 S   O2Z  _O32    31     1.26425   114.41386   179.44012
   39    33 S   CM   _C20    39     1.52308   110.09092  -177.90688
   40    39 S   CMA  _C19    40     1.36680   122.60707   100.92593
   41    40 S   OM   _O38    41     1.26919   125.04515    -1.64008
   42    39 S   CT   _C21    78     1.51862   113.88793   -79.95834
   43    42 S   HC   _H20    79     1.09496   110.30109    56.38500
   44    42 S   HC   _H21    80     1.09280   113.77490   176.66223
   45    40 S   OS   _O36    42     1.41598   111.37245   179.84549
   46    42 S   OH   _O37    81     1.42357   109.56405   -62.90527
   47    46 S   HO   _H22    82     0.97195   106.88019   176.52757
   48    45 S   CT   _C7_    43     1.44027   118.16680  -152.08984
   49    48 S   HC   _H3_    44     1.09720   110.41689   -40.06914
   50    48 S   CT   _C6_    45     1.53924   110.10546    78.39089
   51    50 S   HC   _H11    46     1.09761   109.07111   -56.11299
   52    50 S   HC   _H12    47     1.09797   108.93915  -170.33641
   53    48 S   CT   _C8_    61     1.54421   108.56958  -157.34480
   54    53 S   HC   _H4_    62     1.09879   109.47692  -175.82946
   55    50 S   CM   _C5_    48     1.51711   115.42121    67.39105
   56    53 S   CM   _C17    63     1.49801   115.43872    63.58406
   57    55 S   CT   _C11    49     1.52076   115.04411    75.41974
   58    57 S   HC   _H7_    50     1.09920   106.51093    34.94910
   59    56 S   CO4  _C16    64     1.47548   108.64269  -147.21217
   60    59 S   O    _O35    65     1.21741   127.25460  -168.72198
   61    56 S   CM   _C18    67     1.33638   130.46446    31.23728
   62    61 S   HC   _H18    68     1.08441   121.45109     0.88977
   63    61 S   HC   _H19    69     1.08531   121.65876  -178.96259
   64    55 S   CM   _C4_    75     1.34322   119.53758  -108.43362
   65    64 S   HC   _H9_    76     1.08181   122.92217  -177.92246
   66    64 S   HC   _H10    77     1.08620   120.96198     2.61442
   67    57 S   CT   _C12    51     1.53805   117.10569   153.52012
   68    67 S   HC   _H13    52     1.09900   109.58414  -151.00244
   69    67 S   HC   _H14    53     1.09551   113.34552   -32.82788
   70    81 S   OS   _O34    66     1.44752   107.86672   159.28978
   71    67 S   CT   _C13    54     1.52499   106.01856    90.20279
   72    71 S   HC   _H8_    55     1.09457   111.75121   -94.81408
   73    71 S   CM   _C14    56     1.50511   104.20245    24.64186
   74    71 S   OH   _O33    73     1.41833   110.29749   143.71966
   75    74 S   HO   _H17    74     0.97225   107.36640    60.24730
   76    57 S   CT   _C10    57     1.54606   114.91478   -85.63754
   77    76 S   HC   _H6_    58     1.10114   107.27594   154.12341
   78    73 S   CM   _C15    70     1.34055   122.63261   179.42495
   79    78 S   HC   _H15    71     1.08542   120.74953    -1.38381
   80    78 S   HC   _H16    72     1.08336   122.21449   179.08357
   81    76 S   CT   _C9_    59     1.53887   116.48987    32.72502
   82    81 S   HC   _H5_    60     1.09760   110.20463   -84.87245
  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   6   5   4   3
  10   4   3   2   1   1   9  10   3   5   3   2  10   1   1  16
   8  14   5   4  15   7  13   9  17   9   8   3   4   1   1   4
   1   1  11   6   5   5  10   5   9   3   1   6   3   3   1   1
   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    42  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    45    42    43    44    46  
   35    39    40    42  
   39    40    42  
   37    38  
   38  
    0  
   40    41    45    48    42    43    44    46    47  
   41    45    48    49    50    53    42    43    44    46  
   45    48    42  
   43    44    46    47    45  
   44    46    47  
   46    47  
   48    49    50    51    52    55    81    53    54    56  
   47  
    0  
   49    50    51    52    55    57    76    81    82    53    54    56    59    70    61    64  
   50    51    52    55    81    53    54    56  
   51    52    55    57    58    67    76    81    53    54    56    64    65    66  
   52    55    57    53    64  
   55    57    53    64  
   54    56    59    60    70    61    62    63    55    57    73    76    77    81    82  
   56    59    70    61    76    81    82  
   57    58    67    68    69    71    73    76    77    81    64    65    66  
   59    60    70    61    62    63    76    81    82  
   58    67    68    69    71    72    73    76    77    81    82    70    78    74    64    65    66  
   67    68    69    71    73    76    77    81    64  
   60    70    61    62    63    76    81    82  
   70    61    81  
   62    63    70    81  
   63  
    0  
   65    66    67    76  
   66  
    0  
   68    69    71    72    73    76    77    81    78    74    75  
   69    71    72    73    76    74  
   71    72    73    76    74  
   73    76    77    81    82  
   72    73    76    77    81    78    79    80    74    75  
   73    76    78    74    75  
   76    77    81    82    78    79    80    74    75  
   75    76    78  
    0  
   77    81    82    78    79    80  
   81    82    78  
   79    80    81  
   80  
    0  
   82  
    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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   46   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   47   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   56   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   57   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   61   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   65   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   71   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   74   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   75   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   76   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   79   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.4200   0.0150   0.030000   1.3810   1.2100   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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   317.000  1.510
   39    40   465.000  1.376
   39    42   317.000  1.510
   40    41   745.000  1.250
   40    45   440.000  1.360
   45    48   320.000  1.410
   48    49   340.000  1.090
   48    50   268.000  1.529
   48    53   268.000  1.529
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    55   317.000  1.510
   55    57   317.000  1.510
   55    64   549.000  1.340
   57    58   340.000  1.090
   57    67   268.000  1.529
   57    76   268.000  1.529
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    71   268.000  1.529
   71    72   340.000  1.090
   71    73   317.000  1.510
   71    74   320.000  1.410
   73    76   317.000  1.510
   73    78   549.000  1.340
   76    77   340.000  1.090
   76    81   268.000  1.529
   81    82   340.000  1.090
   81    53   268.000  1.529
   81    70   320.000  1.410
   53    54   340.000  1.090
   53    56   317.000  1.510
   56    59   320.000  1.462
   56    61   549.000  1.340
   59    60   570.000  1.229
   59    70   214.000  1.327
   61    62   340.000  1.080
   61    63   340.000  1.080
   78    79   340.000  1.080
   78    80   340.000  1.080
   74    75   553.000  0.945
   64    65   340.000  1.080
   64    66   340.000  1.080
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    46   320.000  1.410
   46    47   553.000  0.945
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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  112.20000
   33    39    40    70.00000  124.00000
   33    39    42    65.00000  117.92700
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    65.00000  137.10300
   39    40    45    80.00000  120.01400
   39    42    43    35.00000  109.50000
   39    42    44    35.00000  109.50000
   39    42    46    90.00000  110.39200
   40    45    48    90.00000  111.18400
   45    40    41    65.00000  121.00000
   45    48    49    35.00000  109.50000
   45    48    50    50.00000  109.50000
   45    48    53    50.00000  109.50000
   48    50    51    37.50000  110.70000
   48    50    52    37.50000  110.70000
   48    50    55    70.00000  112.02700
   48    53    81    58.35000  112.70000
   48    53    54    37.50000  110.70000
   48    53    56    70.00000  112.02700
   50    48    49    37.50000  110.70000
   50    55    57    65.00000  117.92700
   50    55    64    70.00000  124.00000
   52    50    51    33.00000  107.80000
   55    50    51    35.00000  109.50000
   55    50    52    35.00000  109.50000
   55    57    58    35.00000  109.50000
   55    57    67    70.00000  112.02700
   55    57    76    70.00000  112.02700
   55    64    65    35.00000  120.00000
   55    64    66    35.00000  120.00000
   57    67    68    37.50000  110.70000
   57    67    69    37.50000  110.70000
   57    67    71    58.35000  112.70000
   57    76    73    70.00000  112.02700
   57    76    77    37.50000  110.70000
   57    76    81    58.35000  112.70000
   67    57    58    37.50000  110.70000
   67    71    72    37.50000  110.70000
   67    71    73    70.00000  112.02700
   67    71    74    50.00000  109.50000
   69    67    68    33.00000  107.80000
   71    67    68    37.50000  110.70000
   71    67    69    37.50000  110.70000
   71    73    76    65.00000  117.92700
   71    73    78    70.00000  124.00000
   71    74    75    55.00000  108.50000
   73    71    72    35.00000  109.50000
   73    76    77    35.00000  109.50000
   73    76    81    70.00000  112.02700
   73    78    79    35.00000  120.00000
   73    78    80    35.00000  120.00000
   76    57    58    37.50000  110.70000
   76    57    67    58.35000  112.70000
   76    81    82    37.50000  110.70000
   76    81    53    58.35000  112.70000
   76    81    70    50.00000  109.50000
   81    76    77    37.50000  110.70000
   81    53    54    37.50000  110.70000
   81    53    56    70.00000  112.02700
   81    70    59    83.00000  116.90000
   53    48    49    37.50000  110.70000
   53    48    50    58.35000  112.70000
   53    81    82    37.50000  110.70000
   53    56    59    65.00000  116.34900
   53    56    61    70.00000  124.00000
   56    53    54    35.00000  109.50000
   56    59    60    80.00000  123.72100
   56    59    70    90.00000  111.29400
   56    61    62    35.00000  120.00000
   56    61    63    35.00000  120.00000
   70    81    82    35.00000  109.50000
   70    81    53    50.00000  109.50000
   70    59    60    83.00000  123.40000
   61    56    59    65.00000  118.96000
   63    61    62    35.00000  117.00000
   78    73    76    70.00000  124.00000
   80    78    79    35.00000  117.00000
   74    71    72    35.00000  109.50000
   74    71    73    90.00000  110.39200
   64    55    57    70.00000  124.00000
   66    64    65    35.00000  117.00000
   42    39    40    70.00000  124.00000
   42    46    47    55.00000  108.50000
   44    42    43    33.00000  107.80000
   46    42    43    35.00000  109.50000
   46    42    44    35.00000  109.50000
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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  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    39    40   0.42700  1.0 1.0
   29    33    39    40  -0.70350 -1.0 2.0
   29    33    39    40  -0.43150  1.0 3.0
   29    33    39    42   0.30250  1.0 1.0
   29    33    39    42  -0.14950 -1.0 2.0
   29    33    39    42   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    45   7.00000 -1.0 2.0
   33    39    42    43   0.34800  1.0 3.0
   33    39    42    44   0.34800  1.0 3.0
   33    39    42    46   0.18000  1.0 1.0
   33    39    42    46   0.16450 -1.0 2.0
   33    39    42    46   0.04450  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    42   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    42   0.34800  1.0 3.0
   39    40    45    48  -2.26850  1.0 1.0
   39    40    45    48   3.39050 -1.0 2.0
   39    42    46    47  -0.07800  1.0 1.0
   39    42    46    47  -0.21500 -1.0 2.0
   39    42    46    47  -0.03150  1.0 3.0
   40    39    42    43   0.00000  1.0 1.0
   40    39    42    44   0.00000  1.0 1.0
   40    39    42    46   0.67800  1.0 1.0
   40    39    42    46   0.47050 -1.0 2.0
   40    39    42    46  -0.62500  1.0 3.0
   40    45    48    49   0.08050  1.0 3.0
   40    45    48    50  -0.46850  1.0 1.0
   40    45    48    50   0.09300 -1.0 2.0
   40    45    48    50  -0.12850  1.0 3.0
   40    45    48    53  -0.46850  1.0 1.0
   40    45    48    53   0.09300 -1.0 2.0
   40    45    48    53  -0.12850  1.0 3.0
   41    40    45    48   2.00000 -1.0 2.0
   45    48    50    51   0.23400  1.0 3.0
   45    48    50    52   0.23400  1.0 3.0
   45    48    50    55   0.61850  1.0 1.0
   45    48    50    55  -0.22750 -1.0 2.0
   45    48    50    55   0.15300  1.0 3.0
   45    48    53    81   0.62750  1.0 1.0
   45    48    53    81  -0.30950 -1.0 2.0
   45    48    53    81   0.27300  1.0 3.0
   45    48    53    54   0.23400  1.0 3.0
   45    48    53    56   0.61850  1.0 1.0
   45    48    53    56  -0.22750 -1.0 2.0
   45    48    53    56   0.15300  1.0 3.0
   48    50    55    57   0.46850  1.0 1.0
   48    50    55    57   0.08550 -1.0 2.0
   48    50    55    57   0.09800  1.0 3.0
   48    50    55    64   0.09850  1.0 1.0
   48    50    55    64   0.15250 -1.0 2.0
   48    50    55    64  -0.50650  1.0 3.0
   48    53    56    59   0.09700  1.0 1.0
   48    53    56    59   0.15600 -1.0 2.0
   48    53    56    59  -0.50800  1.0 3.0
   48    53    56    61   0.09850  1.0 1.0
   48    53    56    61   0.15250 -1.0 2.0
   48    53    56    61  -0.50650  1.0 3.0
   49    48    50    51   0.15000  1.0 3.0
   49    48    50    52   0.15000  1.0 3.0
   49    48    50    55   0.15000  1.0 3.0
   49    48    53    81   0.15000  1.0 3.0
   49    48    53    54   0.15000  1.0 3.0
   49    48    53    56   0.15000  1.0 3.0
   50    48    53    81   0.56750  1.0 1.0
   50    48    53    81  -0.07550 -1.0 2.0
   50    48    53    81   0.20000  1.0 3.0
   50    48    53    54   0.15000  1.0 3.0
   50    48    53    56   0.34400  1.0 1.0
   50    48    53    56   0.09450 -1.0 2.0
   50    48    53    56   0.11100  1.0 3.0
   50    55    57    58   0.34800  1.0 3.0
   50    55    57    67   0.46850  1.0 1.0
   50    55    57    67   0.08550 -1.0 2.0
   50    55    57    67   0.09800  1.0 3.0
   50    55    57    76   0.46850  1.0 1.0
   50    55    57    76   0.08550 -1.0 2.0
   50    55    57    76   0.09800  1.0 3.0
   50    55    64    65   7.00000 -1.0 2.0
   50    55    64    66   7.00000 -1.0 2.0
   51    50    55    57   0.34800  1.0 3.0
   51    50    55    64   0.00000  1.0 1.0
   52    50    55    57   0.34800  1.0 3.0
   52    50    55    64   0.00000  1.0 1.0
   55    57    67    68   0.15000  1.0 3.0
   55    57    67    69   0.15000  1.0 3.0
   55    57    67    71   0.34400  1.0 1.0
   55    57    67    71   0.09450 -1.0 2.0
   55    57    67    71   0.11100  1.0 3.0
   55    57    76    73   0.31000  1.0 1.0
   55    57    76    73   0.14700 -1.0 2.0
   55    57    76    73   0.07550  1.0 3.0
   55    57    76    77   0.15000  1.0 3.0
   55    57    76    81   0.34400  1.0 1.0
   55    57    76    81   0.09450 -1.0 2.0
   55    57    76    81   0.11100  1.0 3.0
   57    55    64    65   7.00000 -1.0 2.0
   57    55    64    66   7.00000 -1.0 2.0
   57    67    71    72   0.15000  1.0 3.0
   57    67   -71    73   0.34400  1.0 1.0
   57    67   -71    73   0.09450 -1.0 2.0
   57    67   -71    73   0.11100  1.0 3.0
   57    67    71    74   0.86500  1.0 1.0
   57    67    71    74  -0.17500 -1.0 2.0
   57    67    71    74   0.20800  1.0 3.0
   57    76    81    82   0.15000  1.0 3.0
   57    76    81    53   0.56750  1.0 1.0
   57    76    81    53  -0.07550 -1.0 2.0
   57    76    81    53   0.20000  1.0 3.0
   57    76    81    70   0.62750  1.0 1.0
   57    76    81    70  -0.30950 -1.0 2.0
   57    76    81    70   0.27300  1.0 3.0
   58    57    67    68   0.15000  1.0 3.0
   58    57    67    69   0.15000  1.0 3.0
   58    57    67    71   0.15000  1.0 3.0
   58    57    76    73   0.15000  1.0 3.0
   58    57    76    77   0.15000  1.0 3.0
   58    57    76    81   0.15000  1.0 3.0
   67    57   -76    73   0.34400  1.0 1.0
   67    57   -76    73   0.09450 -1.0 2.0
   67    57   -76    73   0.11100  1.0 3.0
   67    57    76    77   0.15000  1.0 3.0
   67    57    76    81   0.56750  1.0 1.0
   67    57    76    81  -0.07550 -1.0 2.0
   67    57    76    81   0.20000  1.0 3.0
   67    71   -73    76   0.46850  1.0 1.0
   67    71   -73    76   0.08550 -1.0 2.0
   67    71   -73    76   0.09800  1.0 3.0
   67    71    73    78   0.09850  1.0 1.0
   67    71    73    78   0.15250 -1.0 2.0
   67    71    73    78  -0.50650  1.0 3.0
   67    71    74    75  -0.11600  1.0 1.0
   67    71    74    75  -0.09450 -1.0 2.0
   67    71    74    75   0.21250  1.0 3.0
   68    67    71    72   0.15000  1.0 3.0
   68    67    71    73   0.15000  1.0 3.0
   68    67    71    74   0.23400  1.0 3.0
   69    67    71    72   0.15000  1.0 3.0
   69    67    71    73   0.15000  1.0 3.0
   69    67    71    74   0.23400  1.0 3.0
   71    73   -76    57   0.46850  1.0 1.0
   71    73   -76    57   0.08550 -1.0 2.0
   71    73   -76    57   0.09800  1.0 3.0
   71    73    76    77   0.34800  1.0 3.0
   71    73    76    81   0.46850  1.0 1.0
   71    73    76    81   0.08550 -1.0 2.0
   71    73    76    81   0.09800  1.0 3.0
   71    73    78    79   7.00000 -1.0 2.0
   71    73    78    80   7.00000 -1.0 2.0
   72    71    73    76   0.34800  1.0 3.0
   72    71    73    78   0.00000  1.0 1.0
   72    71    74    75   0.19450  1.0 3.0
   73    71    74    75  -0.07800  1.0 1.0
   73    71    74    75  -0.21500 -1.0 2.0
   73    71    74    75  -0.03150  1.0 3.0
   73    76    81    82   0.15000  1.0 3.0
   73    76    81    53   0.34400  1.0 1.0
   73    76    81    53   0.09450 -1.0 2.0
   73    76    81    53   0.11100  1.0 3.0
   73    76    81    70   0.61850  1.0 1.0
   73    76    81    70  -0.22750 -1.0 2.0
   73    76    81    70   0.15300  1.0 3.0
   76    57    67    68   0.15000  1.0 3.0
   76    57    67    69   0.15000  1.0 3.0
   76    57   -67    71   0.56750  1.0 1.0
   76    57   -67    71  -0.07550 -1.0 2.0
   76    57   -67    71   0.20000  1.0 3.0
   76    73    78    79   7.00000 -1.0 2.0
   76    73    78    80   7.00000 -1.0 2.0
   76    81    53    48   0.56750  1.0 1.0
   76    81    53    48  -0.07550 -1.0 2.0
   76    81    53    48   0.20000  1.0 3.0
   76    81    53    54   0.15000  1.0 3.0
   76    81    53    56   0.34400  1.0 1.0
   76    81    53    56   0.09450 -1.0 2.0
   76    81    53    56   0.11100  1.0 3.0
   76    81    70    59  -0.25900  1.0 1.0
   76    81    70    59  -0.47000 -1.0 2.0
   76    81    70    59   0.11750  1.0 3.0
   77    76    81    82   0.15000  1.0 3.0
   77    76    81    53   0.15000  1.0 3.0
   77    76    81    70   0.23400  1.0 3.0
   81    53   -56    59   0.09700  1.0 1.0
   81    53   -56    59   0.15600 -1.0 2.0
   81    53   -56    59  -0.50800  1.0 3.0
   81    53    56    61   0.09850  1.0 1.0
   81    53    56    61   0.15250 -1.0 2.0
   81    53    56    61  -0.50650  1.0 3.0
   82    81    53    48   0.15000  1.0 3.0
   82    81    53    54   0.15000  1.0 3.0
   82    81    53    56   0.15000  1.0 3.0
   82    81    70    59   0.08050  1.0 3.0
   53    48    50    51   0.15000  1.0 3.0
   53    48    50    52   0.15000  1.0 3.0
   53    48    50    55   0.34400  1.0 1.0
   53    48    50    55   0.09450 -1.0 2.0
   53    48    50    55   0.11100  1.0 3.0
   53    81   -70    59  -0.25900  1.0 1.0
   53    81   -70    59  -0.47000 -1.0 2.0
   53    81   -70    59   0.11750  1.0 3.0
   53    56    59    60  -0.64400  1.0 1.0
   53    56    59    60   0.26850 -1.0 2.0
   53    56   -59    70  -0.15000  1.0 1.0
   53    56   -59    70   0.89550 -1.0 2.0
   53    56   -59    70  -0.06900  1.0 3.0
   53    56    61    62   7.00000 -1.0 2.0
   53    56    61    63   7.00000 -1.0 2.0
   54    53    56    59   0.15000  1.0 3.0
   54    53    56    61   0.00000  1.0 1.0
   56    59   -70    81   2.00000 -1.0 2.0
   59    56    61    62   7.00000 -1.0 2.0
   59    56    61    63   7.00000 -1.0 2.0
   60    59    70    81   3.00000 -1.0 2.0
   70    81    53    48   0.62750  1.0 1.0
   70    81    53    48  -0.30950 -1.0 2.0
   70    81    53    48   0.27300  1.0 3.0
   70    81    53    54   0.23400  1.0 3.0
   70    81   -53    56   0.61850  1.0 1.0
   70    81   -53    56  -0.22750 -1.0 2.0
   70    81   -53    56   0.15300  1.0 3.0
   61    56    59    60   1.00000 -1.0 2.0
   61    56    59    70  -0.56150  1.0 1.0
   61    56    59    70   2.19150 -1.0 2.0
   78    73    76    57   0.09850  1.0 1.0
   78    73    76    57   0.15250 -1.0 2.0
   78    73    76    57  -0.50650  1.0 3.0
   78    73    76    77   0.00000  1.0 1.0
   78    73    76    81   0.09850  1.0 1.0
   78    73    76    81   0.15250 -1.0 2.0
   78    73    76    81  -0.50650  1.0 3.0
   74    71    73    76   0.18000  1.0 1.0
   74    71    73    76   0.16450 -1.0 2.0
   74    71    73    76   0.04450  1.0 3.0
   74    71    73    78   0.67800  1.0 1.0
   74    71    73    78   0.47050 -1.0 2.0
   74    71    73    78  -0.62500  1.0 3.0
   64    55    57    58   0.00000  1.0 1.0
   64    55    57    67   0.09850  1.0 1.0
   64    55    57    67   0.15250 -1.0 2.0
   64    55    57    67  -0.50650  1.0 3.0
   64    55    57    76   0.09850  1.0 1.0
   64    55    57    76   0.15250 -1.0 2.0
   64    55    57    76  -0.50650  1.0 3.0
   42    39    40    41   7.00000 -1.0 2.0
   42    39    40    45   7.00000 -1.0 2.0
   43    42    46    47   0.19450  1.0 3.0
   44    42    46    47   0.19450  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
   37    30    36    38  10.50000 -1.0 2.0
   33    42    39    40  15.00000 -1.0 2.0
   41    45    40    39  15.00000 -1.0 2.0
   50    57    55    64   1.10000 -1.0 2.0
   71    76    73    78   1.10000 -1.0 2.0
   53    59    56    61   1.10000 -1.0 2.0
   56    70    59    60  10.50000 -1.0 2.0
   62    63    61    56   1.10000 -1.0 2.0
   79    80    78    73   1.10000 -1.0 2.0
   65    66    64    55   1.10000 -1.0 2.0
END
