* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    155    235     450
    1     0 S   NP   _N1_     1    29.27616    91.73093   -19.78491
    2     1 S   H    _HN1     2     1.03274   111.91039    46.97706
    3     1 S   H    _H1_     3     1.02788    19.71886   126.24006
    4     1 S   H    _H2_     4     1.02755    88.58123   -61.76355
    5     1 S   CT   _CA1     5     1.50193   123.19070  -177.67611
    6     5 S   HC   _HA1     6     1.09576   105.17467    43.83057
    7     5 S   CO3  _C1_     7     1.53774   112.79070   -76.16846
    8     7 S   O2Z  _O11     8     1.26330   115.24224   -38.34890
    9     7 S   O2Z  _O12     9     1.26282   114.84268   140.77095
   10     5 S   CT   _CB1    10     1.52876   106.99251   161.47763
   11    10 S   HC   HB11    11     1.09704   108.76622   -51.29551
   12    10 S   HC   HB12    12     1.09842   110.29395    64.92626
   13    10 S   CT   _CG1    13     1.53029   113.57531  -172.53607
   14    13 S   HC   HG11    14     1.09536   110.18955   -63.16391
   15    13 S   HC   HG12    15     1.09574   110.56513    56.34152
   16    13 S   C    _CD1    16     1.51758   110.99837   175.85315
   17    16 S   O    _OE1    17     1.22798   122.73233   -26.20285
   18    16 S   N    _N2_    18     1.38465   112.64609   154.51472
   19    18 S   H    _HN2    19     1.01569   119.49082     2.10050
   20    18 S   CT1  _CA2    20     1.46176   122.55420  -174.51323
   21    20 S   HC   _HA2    21     1.09621   109.10577   -17.69114
   22    20 S   C    _C2_    22     1.53309   108.83505  -133.29942
   23    22 S   O    _O2_    23     1.23016   122.20609  -147.54025
   24    20 S   CT   _CB2    32     1.53543   111.60380   104.16255
   25    24 S   HC   HB21    33     1.09659   109.43936    63.87893
   26    24 S   HC   HB22    34     1.09566   111.07164  -178.73948
   27    22 S   N    _N3_    24     1.38503   113.35114    39.97039
   28    27 S   H    _HN3    25     1.01536   118.87920    -0.59479
   29    24 S   S    _SG2    35     1.82721   114.21676   -55.32972
   30    27 S   CT   _CA3    26     1.45431   123.37235   174.92129
   31    30 S   HC   HA31    27     1.09530   109.10946    26.60631
   32    30 S   HC   HA32    28     1.09491   107.15117   143.60974
   33    29 S   CT   _C21    36     1.82312   100.00068   -75.77286
   34    33 S   HC   _H17    37     1.09487   108.57047   -68.59865
   35    33 S   HC   _H18    38     1.09264   110.43218    48.56843
   36    30 S   CO3  _C3_    29     1.52938   113.22751   -96.76696
   37    36 S   O2Z  _O31    30     1.26393   115.47162   -42.62335
   38    36 S   O2Z  _O32    31     1.26367   114.92979   138.32519
   39    33 S   CM   _C19    39     1.50167   109.22334   169.91699
   40    39 S   CMA  _C20    40     1.34943   127.23862    90.30995
   41    40 S   OM   _O38    41     1.26319   127.80752     1.32825
   42    40 S   OS   _O37    42     1.41562   110.11873  -178.20998
   43    42 S   CT   _C17    43     1.44158   108.13110     5.69079
   44    43 S   HC   _H4_    44     1.09403   104.82997  -131.38314
   45    43 S   CM   _C16    45     1.52205   108.83671   113.26452
   46    45 S   HC   _H16    46     1.08846   115.88145   -11.89955
   47    39 S   CT   _C18    59     1.50253   120.62152   -90.35707
   48    47 S   HC   _H5_    60     1.09520   107.56331    55.46190
   49    45 S   CM   _C15    47     1.35233   125.34096   166.26038
   50    49 S   CM   _C14    48     1.44417   120.15936     2.98583
   51    49 S   CT   _C22    80     1.50212   122.30167  -176.98383
   52    51 S   HC   _H19    81     1.09512   110.89622   118.50609
   53    51 S   HC   _H20    82     1.09568   111.38030    -1.77707
   54    50 S   CM   _C13    49     1.32983   127.69640  -109.42838
   55    54 S   HC   _H15    50     1.07339   131.29137    -4.81853
   56    51 S   OH   _O39    83     1.42301   109.80943  -121.49038
   57    56 S   HO   _H21    84     0.97338   106.87822   163.36219
   58    54 S   CO4  _C12    51     1.46367   100.41216   164.54879
   59    58 S   O    _O35    52     1.22068   123.42919   173.33620
   60    58 S   CT   _C11    53     1.51500   110.18950   -10.04050
   61    60 S   CT   _C10    54     1.54230   110.77436   -93.47360
   62    61 S   HC   _H13    55     1.09870   109.76104    22.71954
   63    61 S   HC   _H14    56     1.09944   108.55474   -88.39297
   64    50 S   OS   _O36    75     1.38870   114.55889    63.32669
   65    60 S   CT   _C23    76     1.51810   112.30302   138.49435
   66    65 S   HC   _H22    77     1.09391   110.99889  -173.54542
   67    65 S   HC   _H23    78     1.09488   111.53829    65.38851
   68    65 S   HC   _H24    79     1.09614   110.98370   -54.93433
   69    61 S   CT   _C9_    57     1.55260   118.58652   147.15700
   70    69 S   HC   _H3_    58     1.09685   108.45948    66.98443
   71    69 S   OS   _O34    61     1.45434   105.79463  -175.78379
   72    71 S   CO4  _C8_    62     1.35767   117.95868   -90.51328
   73    72 S   O    _O33    63     1.22107   126.92612     1.89300
   74    72 S   CM   _C6_    64     1.48532   108.50378  -177.42245
   75    74 S   CM   _C5_    65     1.34481   120.62086  -137.11433
   76    75 S   HC   _H9_    66     1.08922   117.77582  -177.61632
   77    74 S   CT   _C7_    71     1.50079   116.90753    45.29069
   78    77 S   HC   _H10    72     1.09473   110.66011   -71.46004
   79    77 S   HC   _H11    73     1.09515   110.44816    48.87487
   80    77 S   HC   _H12    74     1.09522   111.93339   168.45957
   81    75 S   CT   _C4_    67     1.49569   128.23318     4.16043
   82    81 S   HC   _H6_    68     1.09401   109.99060  -108.70458
   83    81 S   HC   _H7_    69     1.09507   109.33517   132.77631
   84    81 S   HC   _H8_    70     1.09246   113.49768    13.46502
  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  12   8   3   8  12   6  12   4  10   4
  11  12   6   3   2   7   4   1   1  11   4  11  11   6   5   5
   4   2   1   1   5   2   5   9   3  10   9   5   4   2   1   1
   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    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    47  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    69    47    48  
   35    39    40    47  
   39    40    47  
   37    38  
   38  
    0  
   40    41    42    43    44    45    61    69    70    47    48    71  
   41    42    43    44    45    69    47    48  
   42    43    47  
   43    44    45    46    49    69    47    48  
   44    45    46    49    50    61    69    70    47    48    71    51  
   45    46    49    69    47    48  
   46    49    50    54    69    47    48    64    51    52    53    56  
   49    50    47    51  
   48    71    72    49    60    61    62    63    69    70  
   71    61    69    70  
   50    54    55    58    60    64    51    52    53    56    57  
   54    55    58    59    60    61    64    65    51    52    53    56  
   52    53    56    57    54    64  
   53    56    57  
   56    57  
   55    58    59    60    61    64    65  
   58    59    60    64  
   57  
    0  
   59    60    61    62    63    69    64    65    66    67    68  
   60    61    64    65  
   61    62    63    69    70    71    64    65    66    67    68  
   62    63    69    70    71    72    64    65    66    67    68  
   63    69    70    71    64    65  
   69    70    71    64    65  
   65    66    67    68    69  
   66    67    68    69  
   67    68  
   68  
    0  
   70    71    72    73    74  
   71    72  
   72    73    74    75    77  
   73    74    75    76    81    77    78    79    80  
   74    75    77  
   75    76    81    82    83    84    77    78    79    80  
   76    81    82    83    84    77    78    79    80  
   81    82    83    84    77  
   78    79    80    81  
   79    80  
   80  
    0  
   82    83    84  
   83    84  
   84  
    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   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   51   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   55   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   56   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   57   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   58   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   59   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   60   3.5000   0.0660   0.248000   1.9750   1.7500   0.005000000  -0.741685710
   61   3.5000   0.0660  -0.120000   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   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   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   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   71   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   73   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   74   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   75   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   76   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   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    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    47   317.000  1.510
   40    41   745.000  1.250
   40    42   440.000  1.360
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   317.000  1.510
   43    47   268.000  1.529
   45    46   340.000  1.080
   45    49   549.000  1.340
   49    50   380.000  1.444
   49    51   317.000  1.510
   50    54   549.000  1.340
   50    64   440.000  1.360
   54    55   340.000  1.080
   54    58   320.000  1.462
   58    59   570.000  1.229
   58    60   317.000  1.522
   60    61   268.000  1.529
   60    64   320.000  1.410
   60    65   268.000  1.529
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    69   268.000  1.529
   69    70   340.000  1.090
   69    47   268.000  1.529
   69    71   320.000  1.410
   47    48   340.000  1.090
   71    72   214.000  1.327
   72    73   570.000  1.229
   72    74   320.000  1.462
   74    75   549.000  1.340
   74    77   317.000  1.510
   75    76   340.000  1.080
   75    81   317.000  1.510
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    56   320.000  1.410
   56    57   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    47    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    42    80.00000  120.01400
   39    47    43    70.00000  112.02700
   39    47    69    70.00000  112.02700
   39    47    48    35.00000  109.50000
   40    42    43    90.00000  111.18400
   42    40    41    65.00000  121.00000
   42    43    44    35.00000  109.50000
   42    43    45    85.00000  110.90400
   42    43    47    50.00000  109.50000
   43    45    46    35.00000  117.00000
   43    45    49    70.00000  124.00000
   43    47    69    58.35000  112.70000
   43    47    48    37.50000  110.70000
   45    43    44    35.00000  109.50000
   45    49    50    70.00000  123.01800
   45    49    51    70.00000  124.00000
   49    45    46    35.00000  120.00000
   49    50    54    70.00000  123.01800
   49    50    64    80.00000  120.01400
   49    51    52    35.00000  109.50000
   49    51    53    35.00000  109.50000
   49    51    56    90.00000  110.39200
   50    54    55    35.00000  120.00000
   50    54    58    65.00000  118.96000
   50    64    60    90.00000  111.18400
   54    58    59    80.00000  123.72100
   54    58    60    65.00000  118.62400
   58    54    55    40.00000  117.72500
   58    60    61    63.00000  111.10000
   58    60    64    90.00000  108.74100
   58    60    65    63.00000  111.10000
   60    58    59    80.00000  120.40000
   60    61    62    37.50000  110.70000
   60    61    63    37.50000  110.70000
   60    61    69    58.35000  112.70000
   60    65    66    37.50000  110.70000
   60    65    67    37.50000  110.70000
   60    65    68    37.50000  110.70000
   61    69    70    37.50000  110.70000
   61    69    47    58.35000  112.70000
   61    69    71    50.00000  109.50000
   63    61    62    33.00000  107.80000
   69    61    62    37.50000  110.70000
   69    61    63    37.50000  110.70000
   69    47    48    37.50000  110.70000
   69    71    72    83.00000  116.90000
   47    39    40    70.00000  124.00000
   47    43    44    37.50000  110.70000
   47    43    45    70.00000  112.02700
   47    69    70    37.50000  110.70000
   71    69    70    35.00000  109.50000
   71    69    47    50.00000  109.50000
   71    72    73    83.00000  123.40000
   71    72    74    90.00000  111.29400
   72    74    75    65.00000  118.96000
   72    74    77    65.00000  116.34900
   74    72    73    80.00000  123.72100
   74    75    76    35.00000  120.00000
   74    75    81    70.00000  124.00000
   74    77    78    35.00000  109.50000
   74    77    79    35.00000  109.50000
   74    77    80    35.00000  109.50000
   75    81    82    35.00000  109.50000
   75    81    83    35.00000  109.50000
   75    81    84    35.00000  109.50000
   81    75    76    35.00000  117.00000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   77    74    75    70.00000  124.00000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   64    50    54    80.00000  120.01400
   64    60    61    50.00000  109.50000
   65    60    61    58.35000  112.70000
   65    60    64    50.00000  109.50000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   51    49    50    70.00000  124.00000
   51    56    57    55.00000  108.50000
   53    51    52    33.00000  107.80000
   56    51    52    35.00000  109.50000
   56    51    53    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    47   0.30250  1.0 1.0
   29    33    39    47  -0.14950 -1.0 2.0
   29    33    39    47   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    42   7.00000 -1.0 2.0
   33    39    47    43   0.46850  1.0 1.0
   33    39    47    43   0.08550 -1.0 2.0
   33    39    47    43   0.09800  1.0 3.0
   33    39    47    69   0.46850  1.0 1.0
   33    39    47    69   0.08550 -1.0 2.0
   33    39    47    69   0.09800  1.0 3.0
   33    39    47    48   0.34800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    47   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    47   0.34800  1.0 3.0
   39    40   -42    43  -2.26850  1.0 1.0
   39    40   -42    43   3.39050 -1.0 2.0
   40    39   -47    43   0.09850  1.0 1.0
   40    39   -47    43   0.15250 -1.0 2.0
   40    39   -47    43  -0.50650  1.0 3.0
   40    39    47    69   0.09850  1.0 1.0
   40    39    47    69   0.15250 -1.0 2.0
   40    39    47    69  -0.50650  1.0 3.0
   40    39    47    48   0.00000  1.0 1.0
   40    42    43    44   0.08050  1.0 3.0
   40    42    43    45  -0.48150  1.0 1.0
   40    42    43    45   0.09250 -1.0 2.0
   40    42    43    45  -0.12850  1.0 3.0
   40    42   -43    47  -0.46850  1.0 1.0
   40    42   -43    47   0.09300 -1.0 2.0
   40    42   -43    47  -0.12850  1.0 3.0
   41    40    42    43   2.00000 -1.0 2.0
   42    43    45    46   0.00000  1.0 1.0
   42    43    45    49   0.39000  1.0 1.0
   42    43    45    49  -0.05800 -1.0 2.0
   42    43    45    49  -0.55150  1.0 3.0
   42    43   -47    39   0.61850  1.0 1.0
   42    43   -47    39  -0.22750 -1.0 2.0
   42    43   -47    39   0.15300  1.0 3.0
   42    43    47    69   0.62750  1.0 1.0
   42    43    47    69  -0.30950 -1.0 2.0
   42    43    47    69   0.27300  1.0 3.0
   42    43    47    48   0.23400  1.0 3.0
   43    45    49    50   7.00000 -1.0 2.0
   43    45    49    51   7.00000 -1.0 2.0
   44    43    45    46   0.33100  1.0 3.0
   44    43    45    49   0.00000  1.0 1.0
   44    43    47    39   0.15000  1.0 3.0
   44    43    47    69   0.15000  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   45    43    47    39   0.31000  1.0 1.0
   45    43    47    39   0.14700 -1.0 2.0
   45    43    47    39   0.07550  1.0 3.0
   45    43    47    69   0.34400  1.0 1.0
   45    43    47    69   0.09450 -1.0 2.0
   45    43    47    69   0.11100  1.0 3.0
   45    43    47    48   0.15000  1.0 3.0
   45    49    50    54   0.28850  1.0 1.0
   45    49    50    54   2.61350 -1.0 2.0
   45    49    50    54   0.78400  1.0 3.0
   45    49    50    64  -0.51250  1.0 1.0
   45    49    50    64   1.23350 -1.0 2.0
   45    49    51    52   0.00000  1.0 1.0
   45    49    51    53   0.00000  1.0 1.0
   45    49    51    56   0.67800  1.0 1.0
   45    49    51    56   0.47050 -1.0 2.0
   45    49    51    56  -0.62500  1.0 3.0
   46    45    49    50   7.00000 -1.0 2.0
   46    45    49    51   7.00000 -1.0 2.0
   49    50    54    55   7.00000 -1.0 2.0
   49    50    54    58   7.00000 -1.0 2.0
   49    50    64    60  -2.26850  1.0 1.0
   49    50    64    60   3.39050 -1.0 2.0
   49    51    56    57  -0.07800  1.0 1.0
   49    51    56    57  -0.21500 -1.0 2.0
   49    51    56    57  -0.03150  1.0 3.0
   50    49    51    52   0.00000  1.0 1.0
   50    49    51    53   0.00000  1.0 1.0
   50    49    51    56  -0.17300  1.0 1.0
   50    49    51    56   0.35150 -1.0 2.0
   50    49    51    56   0.31550  1.0 3.0
   50    54    58    59   1.00000 -1.0 2.0
   50    54   -58    60  -0.33500  1.0 1.0
   50    54   -58    60   1.06600 -1.0 2.0
   50    54   -58    60  -0.14000  1.0 3.0
   54    50   -64    60  -2.26850  1.0 1.0
   54    50   -64    60   3.39050 -1.0 2.0
   54    58    60    61   0.65300  1.0 1.0
   54    58    60    61  -0.03850 -1.0 2.0
   54    58    60    61   0.33900  1.0 3.0
   54    58   -60    64   0.65300  1.0 1.0
   54    58   -60    64  -0.03850 -1.0 2.0
   54    58   -60    64   0.33900  1.0 3.0
   54    58    60    65   0.65300  1.0 1.0
   54    58    60    65  -0.03850 -1.0 2.0
   54    58    60    65   0.33900  1.0 3.0
   55    54    58    59   0.00000  1.0 1.0
   55    54    58    60   0.04550  1.0 1.0
   55    54    58    60   0.83000 -1.0 2.0
   55    54    58    60  -0.04000  1.0 3.0
   58    60    61    62  -0.11250  1.0 3.0
   58    60    61    63  -0.11250  1.0 3.0
   58    60    61    69  -0.95700  1.0 1.0
   58    60    61    69  -0.18200 -1.0 2.0
   58    60    61    69   0.29450  1.0 3.0
   58    60   -64    50  -0.48150  1.0 1.0
   58    60   -64    50   0.09250 -1.0 2.0
   58    60   -64    50  -0.12850  1.0 3.0
   58    60    65    66  -0.11250  1.0 3.0
   58    60    65    67  -0.11250  1.0 3.0
   58    60    65    68  -0.11250  1.0 3.0
   59    58    60    61   0.30150 -1.0 2.0
   59    58    60    64   0.30150 -1.0 2.0
   59    58    60    65   0.30150 -1.0 2.0
   60    61    69    70   0.15000  1.0 3.0
   60    61    69    47   0.56750  1.0 1.0
   60    61    69    47  -0.07550 -1.0 2.0
   60    61    69    47   0.20000  1.0 3.0
   60    61    69    71   0.62750  1.0 1.0
   60    61    69    71  -0.30950 -1.0 2.0
   60    61    69    71   0.27300  1.0 3.0
   61    60    64    50  -0.46850  1.0 1.0
   61    60    64    50   0.09300 -1.0 2.0
   61    60    64    50  -0.12850  1.0 3.0
   61    60    65    66   0.15000  1.0 3.0
   61    60    65    67   0.15000  1.0 3.0
   61    60    65    68   0.15000  1.0 3.0
   61    69    47    39   0.34400  1.0 1.0
   61    69    47    39   0.09450 -1.0 2.0
   61    69    47    39   0.11100  1.0 3.0
   61    69    47    43   0.56750  1.0 1.0
   61    69    47    43  -0.07550 -1.0 2.0
   61    69    47    43   0.20000  1.0 3.0
   61    69    47    48   0.15000  1.0 3.0
   61    69    71    72  -0.25900  1.0 1.0
   61    69    71    72  -0.47000 -1.0 2.0
   61    69    71    72   0.11750  1.0 3.0
   62    61    69    70   0.15000  1.0 3.0
   62    61    69    47   0.15000  1.0 3.0
   62    61    69    71   0.23400  1.0 3.0
   63    61    69    70   0.15000  1.0 3.0
   63    61    69    47   0.15000  1.0 3.0
   63    61    69    71   0.23400  1.0 3.0
   69    71    72    73   3.00000 -1.0 2.0
   69    71    72    74   2.00000 -1.0 2.0
   70    69    47    39   0.15000  1.0 3.0
   70    69    47    43   0.15000  1.0 3.0
   70    69    47    48   0.15000  1.0 3.0
   70    69    71    72   0.08050  1.0 3.0
   47    39    40    41   7.00000 -1.0 2.0
   47    39   -40    42   7.00000 -1.0 2.0
   47    43    45    46   0.00000  1.0 1.0
   47    43    45    49   0.09850  1.0 1.0
   47    43    45    49   0.15250 -1.0 2.0
   47    43    45    49  -0.50650  1.0 3.0
   47    69    71    72  -0.25900  1.0 1.0
   47    69    71    72  -0.47000 -1.0 2.0
   47    69    71    72   0.11750  1.0 3.0
   71    69    47    39   0.61850  1.0 1.0
   71    69    47    39  -0.22750 -1.0 2.0
   71    69    47    39   0.15300  1.0 3.0
   71    69    47    43   0.62750  1.0 1.0
   71    69    47    43  -0.30950 -1.0 2.0
   71    69    47    43   0.27300  1.0 3.0
   71    69    47    48   0.23400  1.0 3.0
   71    72    74    75  -0.56150  1.0 1.0
   71    72    74    75   2.19150 -1.0 2.0
   71    72    74    77  -0.15000  1.0 1.0
   71    72    74    77   0.89550 -1.0 2.0
   71    72    74    77  -0.06900  1.0 3.0
   72    74    75    76   7.00000 -1.0 2.0
   72    74    75    81   7.00000 -1.0 2.0
   72    74    77    78   0.15000  1.0 3.0
   72    74    77    79   0.15000  1.0 3.0
   72    74    77    80   0.15000  1.0 3.0
   73    72    74    75   1.00000 -1.0 2.0
   73    72    74    77  -0.64400  1.0 1.0
   73    72    74    77   0.26850 -1.0 2.0
   74    75    81    82   0.00000  1.0 1.0
   74    75    81    83   0.00000  1.0 1.0
   74    75    81    84   0.00000  1.0 1.0
   75    74    77    78   0.00000  1.0 1.0
   75    74    77    79   0.00000  1.0 1.0
   75    74    77    80   0.00000  1.0 1.0
   76    75    81    82   0.33100  1.0 3.0
   76    75    81    83   0.33100  1.0 3.0
   76    75    81    84   0.33100  1.0 3.0
   77    74    75    76   7.00000 -1.0 2.0
   77    74    75    81   7.00000 -1.0 2.0
   64    50    54    55   7.00000 -1.0 2.0
   64    50   -54    58   7.00000 -1.0 2.0
   64    60    61    62   0.23400  1.0 3.0
   64    60    61    63   0.23400  1.0 3.0
   64    60    61    69   0.62750  1.0 1.0
   64    60    61    69  -0.30950 -1.0 2.0
   64    60    61    69   0.27300  1.0 3.0
   64    60    65    66   0.23400  1.0 3.0
   64    60    65    67   0.23400  1.0 3.0
   64    60    65    68   0.23400  1.0 3.0
   65    60    61    62   0.15000  1.0 3.0
   65    60    61    63   0.15000  1.0 3.0
   65    60    61    69   0.56750  1.0 1.0
   65    60    61    69  -0.07550 -1.0 2.0
   65    60    61    69   0.20000  1.0 3.0
   65    60    64    50  -0.46850  1.0 1.0
   65    60    64    50   0.09300 -1.0 2.0
   65    60    64    50  -0.12850  1.0 3.0
   51    49    50    54  -0.18600  1.0 3.0
   51    49    50    64   1.08500 -1.0 2.0
   52    51    56    57   0.19450  1.0 3.0
   53    51    56    57   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    47    39    40   1.10000 -1.0 2.0
   41    42    40    39   1.10000 -1.0 2.0
   43    46    45    49   1.10000 -1.0 2.0
   50    51    49    45   1.10000 -1.0 2.0
   49    64    50    54   1.10000 -1.0 2.0
   58    55    54    50   1.10000 -1.0 2.0
   54    60    58    59  10.50000 -1.0 2.0
   71    74    72    73  10.50000 -1.0 2.0
   72    77    74    75  15.00000 -1.0 2.0
   81    76    75    74  15.00000 -1.0 2.0
END
