* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    153    239     455
    1     0 S   NP   _N1_     1    28.68873    96.30077   -21.96993
    2     1 S   H    _HN1     2     1.02776    94.46442   -85.14220
    3     1 S   H    _H1_     3     1.02964    75.82414    22.67119
    4     1 S   H    _H2_     4     1.02834    40.46486   162.25948
    5     1 S   CT   _CA1     5     1.50149   147.63914   128.38785
    6     5 S   HC   _HA1     6     1.09581   105.18033    81.86009
    7     5 S   CO3  _C1_     7     1.53768   112.45924   -38.18836
    8     7 S   O2Z  _O11     8     1.26353   114.99756   -41.42116
    9     7 S   O2Z  _O12     9     1.26248   114.92163   137.63325
   10     5 S   CT   _CB1    10     1.53089   107.38901  -160.32064
   11    10 S   HC   HB11    11     1.09824   109.16786   -51.23155
   12    10 S   HC   HB12    12     1.09817   110.44868    65.26354
   13    10 S   CT   _CG1    13     1.53012   112.76859  -172.39945
   14    13 S   HC   HG11    14     1.09597   110.40354   -66.21371
   15    13 S   HC   HG12    15     1.09662   109.97832    52.99720
   16    13 S   C    _CD1    16     1.51845   112.37148   173.19709
   17    16 S   O    _OE1    17     1.22716   123.26405    -2.17888
   18    16 S   N    _N2_    18     1.38642   111.63133   178.44606
   19    18 S   H    _HN2    19     1.01574   119.01118     1.03401
   20    18 S   CT1  _CA2    20     1.46165   123.42970   178.85312
   21    20 S   HC   _HA2    21     1.09727   109.41738    -1.71258
   22    20 S   C    _C2_    22     1.53601   108.80277  -117.36155
   23    22 S   O    _O2_    23     1.23074   122.19496  -148.00273
   24    20 S   CT   _CB2    32     1.53245   111.43857   120.33952
   25    24 S   HC   HB21    33     1.09611   110.05682    54.97800
   26    24 S   HC   HB22    34     1.09474   109.97382   173.86748
   27    22 S   N    _N3_    24     1.38475   113.71805    39.57829
   28    27 S   H    _HN3    25     1.01484   119.02785    -0.26170
   29    24 S   S    _SG2    35     1.82842   112.09715   -66.40420
   30    27 S   CT   _CA3    26     1.45420   123.19058   175.37378
   31    30 S   HC   HA31    27     1.09543   109.01317    29.70774
   32    30 S   HC   HA32    28     1.09493   107.21701   146.63533
   33    29 S   CT   _C11    36     1.82053    98.94359   170.55891
   34    33 S   HC   _H3_    37     1.09737   104.26935   -64.50435
   35    30 S   CO3  _C3_    29     1.52903   113.08514   -93.61438
   36    35 S   O2Z  _O31    30     1.26400   115.34154   -47.69984
   37    35 S   O2Z  _O32    31     1.26351   115.01690   133.17398
   38    33 S   CM   _C6_    38     1.52015   118.05482   175.72955
   39    33 S   OS   _O18    51     1.43085   109.53715    52.54854
   40    38 S   CT   _C10    39     1.52879   112.20161  -178.30153
   41    40 S   HC   _H32    40     1.10218   109.03997   155.37544
   42    38 S   CMA  _C7_    80     1.35674   129.73787     1.41858
   43    42 S   OM   _O17    81     1.25842   134.92140     0.32626
   44    42 S   HC   _H28    82     1.09282   111.85913   179.80517
   45    40 S   CT   _C8_    41     1.53878   113.28781   -85.41141
   46    45 S   HC   _H29    42     1.09503   113.40130    33.89409
   47    45 S   HC   _H30    43     1.09479   110.76548   -88.62643
   48    45 S   CM   _C4_    44     1.49317   102.40109   152.65059
   49    48 S   HC   _H27    45     1.08095   123.20903   165.08096
   50    48 S   CM   _C5_    46     1.34003   112.07420   -15.97509
   51    40 S   CT   _C9_    47     1.55182   115.50252    36.01710
   52    51 S   HC   _H31    48     1.09755   108.80101    91.77041
   53    50 S   CT   _C18    75     1.48883   126.12564  -179.21890
   54    53 S   HC   _H40    76     1.09409   110.70075   117.24387
   55    53 S   HC   _H41    77     1.09497   111.38974    -3.22063
   56    51 S   CO   _C16    49     1.53616   113.61812   -31.20144
   57    56 S   HC   _H38    50     1.09842   110.78118   -76.23985
   58    53 S   OH   _O23    78     1.42002   109.29579  -122.77584
   59    58 S   HO   _H47    79     0.97208   107.01272  -177.40829
   60    56 S   OS1  _O25    52     1.43453   108.31112   165.21884
   61    60 S   CO1  _C17    53     1.43406   112.65123   179.36573
   62    61 S   HC   _H39    54     1.09749   108.30450    59.05603
   63    61 S   CT   _C14    55     1.53326   107.88397   177.70620
   64    63 S   HC   _H36    56     1.09673   109.99652    54.26237
   65    63 S   CT   _C12    57     1.53236   110.97699   176.16345
   66    65 S   HC   _H34    58     1.09675   110.16461    74.07086
   67    63 S   OH5  _O22    73     1.42913   110.13811   -62.63839
   68    67 S   HO   _H46    74     0.97245   108.15647   -58.12774
   69    65 S   CT   _C13    59     1.53296   111.57698   -48.60413
   70    69 S   HC   _H35    60     1.09701   109.02758   -72.14430
   71    65 S   OH5  _O20    71     1.42967   109.58781  -170.14845
   72    71 S   HO   _H44    72     0.97234   108.13676    60.93921
   73    69 S   CT   _C15    61     1.53201   110.71834    49.08265
   74    73 S   HC   _H37    62     1.09732   110.89342    64.08958
   75    69 S   OH5  _O21    69     1.42582   109.66154   171.02911
   76    75 S   HO   _H45    70     0.97305   108.17519   -60.30873
   77    61 S   OS1  _O19    63     1.42886   111.33629   -62.14482
   78    73 S   CT   _C19    64     1.52891   111.82294  -175.10795
   79    78 S   HC   _H42    65     1.09494   111.03891    68.96436
   80    78 S   HC   _H43    66     1.09398   111.51053   -53.46901
   81    78 S   OH5  _O24    67     1.42554   109.01709  -172.41292
   82    81 S   HO   _H48    68     0.97236   106.97970  -179.67374
  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   7   5   4   3
  13   5   2   1   1  14   9  16   9   4   1   1   9   5   4   9
   3  10   9   4   5   3   2   6   2   1   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    40    56    39    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    40    41    45    51    56    57    39    60    42    43    44  
   38    40    56    39    42  
   36    37  
   37  
    0  
   40    41    45    46    47    48    50    51    52    56    39    42    43    44  
   60    61    42    40    50    51    52    56    57  
   41    45    46    47    48    49    50    51    52    56    57    60    53    42    43    44  
   45    46    47    48    50    51    52    56    42  
   43    44    45    51  
   44  
    0  
   46    47    48    49    50    51    52    56    53  
   47    48    49    50    51  
   48    49    50    51  
   49    50    51    52    56    53    54    55    58  
   50    51    53  
   51    52    56    57    60    53    54    55    58    59  
   52    56    57    60    61    53    54    55    58  
   56    57    60    53  
   54    55    58    59    56  
   55    58    59  
   58    59  
   57    60    61    62    63    77  
   60    61  
   59  
    0  
   61    62    63    64    65    73    77    67  
   62    63    64    65    66    69    73    74    77    78    71    67    68  
   63    64    65    73    77    67  
   64    65    66    69    70    73    77    75    71    72    67    68  
   65    66    69    77    71    67    68  
   66    69    70    73    74    77    78    75    76    71    72    67    68  
   69    70    73    75    71    72    67  
   68    69    71    77  
    0  
   70    73    74    77    78    79    80    81    75    76    71    72  
   73    74    77    78    75    76    71  
   72    73    75  
    0  
   74    77    78    79    80    81    82    75    76  
   77    78    79    80    81    75  
   76    77    78  
    0  
   78    79    80    81  
   79    80    81    82  
   80    81    82  
   81    82  
   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  -0.316400   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   0.387900   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.670200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760   0.437200   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   44   2.5000   0.0500  -0.062100   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   49   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   51   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   58   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   59   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   60   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   61   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.100000   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   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   68   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   69   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   72   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   73   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   75   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   77   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   82   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   320.000  1.410
   38    40   317.000  1.510
   38    42   465.000  1.376
   40    41   340.000  1.090
   40    45   268.000  1.529
   40    51   268.000  1.529
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   317.000  1.510
   48    49   340.000  1.080
   48    50   549.000  1.340
   50    51   317.000  1.510
   50    53   317.000  1.510
   51    52   340.000  1.090
   51    56   250.000  1.527
   56    57   340.000  1.090
   56    39   320.000  1.380
   56    60   320.000  1.380
   60    61   370.000  1.399
   61    62   360.000  1.097
   61    63   255.000  1.525
   61    77   370.000  1.399
   63    64   340.000  1.090
   63    65   268.000  1.529
   63    67   355.000  1.421
   65    66   340.000  1.090
   65    69   268.000  1.529
   65    71   355.000  1.421
   69    70   340.000  1.090
   69    73   268.000  1.529
   69    75   355.000  1.421
   73    74   340.000  1.090
   73    77   335.000  1.422
   73    78   268.000  1.529
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   355.000  1.421
   81    82   580.000  0.967
   75    76   580.000  0.967
   71    72   580.000  0.967
   67    68   580.000  0.967
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    58   320.000  1.410
   58    59   553.000  0.945
   42    43   745.000  1.250
   42    44   335.000  1.111
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    39    85.00000  114.68000
   33    38    40    65.00000  117.92700
   33    38    42    70.00000  124.00000
   33    39    56    60.00000  109.50000
   38    33    34    35.00000  109.50000
   38    40    41    35.00000  109.50000
   38    40    45    70.00000  112.02700
   38    40    51    70.00000  112.02700
   38    42    43    65.00000  137.10300
   38    42    44    45.00000  105.30000
   40    45    46    37.50000  110.70000
   40    45    47    37.50000  110.70000
   40    45    48    70.00000  112.02700
   40    51    50    70.00000  112.02700
   40    51    52    37.50000  110.70000
   40    51    56    75.00000  109.43000
   45    40    41    37.50000  110.70000
   45    48    49    35.00000  117.00000
   45    48    50    70.00000  124.00000
   47    45    46    33.00000  107.80000
   48    45    46    35.00000  109.50000
   48    45    47    35.00000  109.50000
   48    50    51    70.00000  124.00000
   48    50    53    70.00000  124.00000
   50    48    49    35.00000  120.00000
   50    51    52    35.00000  109.50000
   50    51    56    70.00000  112.02700
   50    53    54    35.00000  109.50000
   50    53    55    35.00000  109.50000
   50    53    58    90.00000  110.39200
   51    40    41    37.50000  110.70000
   51    40    45    58.35000  112.70000
   51    56    57    45.00000  112.01100
   51    56    39    90.00000  108.56700
   51    56    60    90.00000  108.56700
   56    51    52    45.00000  108.72000
   56    60    61    90.00000  112.10700
   39    33    34    35.00000  109.50000
   39    33    38    85.00000  110.90400
   39    56    57    35.00000  109.50000
   60    56    57    35.00000  109.50000
   60    56    39    92.60000  111.55000
   60    61    62    60.00000  105.75400
   60    61    63    90.00000  109.70700
   60    61    77   110.00000  113.16000
   61    63    64    45.00000  109.54000
   61    63    65    70.00000  111.10000
   61    63    67    90.00000  109.42000
   61    77    73    90.00000  112.10700
   63    61    62    45.00000  111.65000
   63    65    66    37.50000  110.70000
   63    65    69    58.35000  112.70000
   63    65    71    90.00000  111.45300
   63    67    68    65.00000  108.53500
   65    63    64    37.50000  110.70000
   65    69    70    37.50000  110.70000
   65    69    73    58.35000  112.70000
   65    69    75    90.00000  111.45300
   65    71    72    65.00000  108.53500
   69    65    66    37.50000  110.70000
   69    73    74    37.50000  110.70000
   69    73    77    95.00000  107.88500
   69    73    78    58.35000  112.70000
   69    75    76    65.00000  108.53500
   73    69    70    37.50000  110.70000
   73    78    79    37.50000  110.70000
   73    78    80    37.50000  110.70000
   73    78    81    90.00000  111.45300
   77    61    62    60.00000  105.75400
   77    61    63    90.00000  109.70700
   77    73    74    55.00000  108.98800
   78    73    74    37.50000  110.70000
   78    73    77    95.00000  107.88500
   78    81    82    65.00000  108.53500
   80    78    79    33.00000  107.80000
   81    78    79    60.00000  109.39000
   81    78    80    60.00000  109.39000
   75    69    70    60.00000  109.39000
   75    69    73    90.00000  111.45300
   71    65    66    60.00000  109.39000
   71    65    69    90.00000  111.45300
   67    63    64    60.00000  109.39000
   67    63    65    90.00000  111.45300
   53    50    51    65.00000  117.92700
   53    58    59    55.00000  108.50000
   55    53    54    33.00000  107.80000
   58    53    54    35.00000  109.50000
   58    53    55    35.00000  109.50000
   42    38    40    70.00000  124.00000
   44    42    43    50.00000  124.16400
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    39   0.13850  1.0 1.0
   24    29    33    39  -1.34450 -1.0 2.0
   24    29    33    39   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    38    40   0.30250  1.0 1.0
   29    33    38    40  -0.14950 -1.0 2.0
   29    33    38    40   0.36900  1.0 3.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    39    56   0.14700  1.0 1.0
   29    33    39    56  -1.16150 -1.0 2.0
   29    33    39    56   0.48700  1.0 3.0
   33    38    40    41   0.34800  1.0 3.0
   33    38    40    45   0.46850  1.0 1.0
   33    38    40    45   0.08550 -1.0 2.0
   33    38    40    45   0.09800  1.0 3.0
   33    38    40    51   0.46850  1.0 1.0
   33    38    40    51   0.08550 -1.0 2.0
   33    38    40    51   0.09800  1.0 3.0
   33    38    42    43   7.00000 -1.0 2.0
   33    38    42    44   7.00000 -1.0 2.0
   34    33    38    40   0.34800  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    39    56   0.37050  1.0 3.0
   38    33    39    56  -0.77900  1.0 1.0
   38    33    39    56  -0.36900 -1.0 2.0
   38    33    39    56   0.40400  1.0 3.0
   38    40    45    46   0.15000  1.0 3.0
   38    40    45    47   0.15000  1.0 3.0
   38    40    45    48   0.31000  1.0 1.0
   38    40    45    48   0.14700 -1.0 2.0
   38    40    45    48   0.07550  1.0 3.0
   38    40    51    50   0.31000  1.0 1.0
   38    40    51    50   0.14700 -1.0 2.0
   38    40    51    50   0.07550  1.0 3.0
   38    40    51    52   0.15000  1.0 3.0
   38    40   -51    56   0.34400  1.0 1.0
   38    40   -51    56   0.09450 -1.0 2.0
   38    40   -51    56   0.11100  1.0 3.0
   40    38    42    43   7.00000 -1.0 2.0
   40    38    42    44   7.00000 -1.0 2.0
   40    45    48    49   0.00000  1.0 1.0
   40    45   -48    50   0.09850  1.0 1.0
   40    45   -48    50   0.15250 -1.0 2.0
   40    45   -48    50  -0.50650  1.0 3.0
   40    51    56    57   0.15000  1.0 3.0
   40    51    56    39   0.62750  1.0 1.0
   40    51    56    39  -0.30950 -1.0 2.0
   40    51    56    39   0.27300  1.0 3.0
   40    51    56    60   0.62750  1.0 1.0
   40    51    56    60  -0.30950 -1.0 2.0
   40    51    56    60   0.27300  1.0 3.0
   41    40    45    46   0.15000  1.0 3.0
   41    40    45    47   0.15000  1.0 3.0
   41    40    45    48   0.15000  1.0 3.0
   41    40    51    50   0.15000  1.0 3.0
   41    40    51    52   0.15000  1.0 3.0
   41    40    51    56   0.15000  1.0 3.0
   45    40   -51    50   0.34400  1.0 1.0
   45    40   -51    50   0.09450 -1.0 2.0
   45    40   -51    50   0.11100  1.0 3.0
   45    40    51    52   0.15000  1.0 3.0
   45    40    51    56   3.97050  1.0 1.0
   45    48   -50    51   7.00000 -1.0 2.0
   45    48    50    53   7.00000 -1.0 2.0
   46    45    48    49   0.33100  1.0 3.0
   46    45    48    50   0.00000  1.0 1.0
   47    45    48    49   0.33100  1.0 3.0
   47    45    48    50   0.00000  1.0 1.0
   48    50   -51    40   0.09850  1.0 1.0
   48    50   -51    40   0.15250 -1.0 2.0
   48    50   -51    40  -0.50650  1.0 3.0
   48    50    51    52   0.00000  1.0 1.0
   48    50    51    56   0.09850  1.0 1.0
   48    50    51    56   0.15250 -1.0 2.0
   48    50    51    56  -0.50650  1.0 3.0
   48    50    53    54   0.00000  1.0 1.0
   48    50    53    55   0.00000  1.0 1.0
   48    50    53    58   0.67800  1.0 1.0
   48    50    53    58   0.47050 -1.0 2.0
   48    50    53    58  -0.62500  1.0 3.0
   49    48    50    51   7.00000 -1.0 2.0
   49    48    50    53   7.00000 -1.0 2.0
   50    51    56    57   0.15000  1.0 3.0
   50    51    56    39   0.61850  1.0 1.0
   50    51    56    39  -0.22750 -1.0 2.0
   50    51    56    39   0.15300  1.0 3.0
   50    51    56    60   0.61850  1.0 1.0
   50    51    56    60  -0.22750 -1.0 2.0
   50    51    56    60   0.15300  1.0 3.0
   50    53    58    59  -0.07800  1.0 1.0
   50    53    58    59  -0.21500 -1.0 2.0
   50    53    58    59  -0.03150  1.0 3.0
   51    40    45    46   0.15000  1.0 3.0
   51    40    45    47   0.15000  1.0 3.0
   51    40   -45    48   0.34400  1.0 1.0
   51    40   -45    48   0.09450 -1.0 2.0
   51    40   -45    48   0.11100  1.0 3.0
   51    50    53    54   0.34800  1.0 3.0
   51    50    53    55   0.34800  1.0 3.0
   51    50    53    58   0.18000  1.0 1.0
   51    50    53    58   0.16450 -1.0 2.0
   51    50    53    58   0.04450  1.0 3.0
   51    56   -39    33   0.06250  1.0 1.0
   51    56   -39    33  -0.01100 -1.0 2.0
   51    56   -39    33   0.28050  1.0 3.0
   51    56    60    61   0.06250  1.0 1.0
   51    56    60    61  -0.01100 -1.0 2.0
   51    56    60    61   0.28050  1.0 3.0
   52    51    56    57   0.15000  1.0 3.0
   52    51    56    39   0.23400  1.0 3.0
   52    51    56    60   0.23400  1.0 3.0
   56    60    61    62   0.37050  1.0 3.0
   56    60    61    63   0.06250  1.0 1.0
   56    60    61    63  -0.01100 -1.0 2.0
   56    60    61    63   0.28050  1.0 3.0
   56    60    61    77  -0.12700  1.0 1.0
   56    60    61    77  -1.16200 -1.0 2.0
   56    60    61    77   0.58800  1.0 3.0
   57    56    39    33   0.37050  1.0 3.0
   57    56    60    61   0.37050  1.0 3.0
   39    33   -38    40   0.09700  1.0 1.0
   39    33   -38    40   0.15600 -1.0 2.0
   39    33   -38    40  -0.50800  1.0 3.0
   39    33    38    42   0.39000  1.0 1.0
   39    33    38    42  -0.05800 -1.0 2.0
   39    33    38    42  -0.55150  1.0 3.0
   39    56    60    61  -0.53350  1.0 1.0
   39    56    60    61  -0.78350 -1.0 2.0
   39    56    60    61   0.33750  1.0 3.0
   60    56    39    33  -0.81800  1.0 1.0
   60    61    63    64   0.23400  1.0 3.0
   60    61    63    65   0.62750  1.0 1.0
   60    61    63    65  -0.30950 -1.0 2.0
   60    61    63    65   0.27300  1.0 3.0
   60    61    63    67   1.51850  1.0 1.0
   60    61    77    73  -0.70400  1.0 1.0
   60    61    77    73  -0.90350 -1.0 2.0
   61    63    65    66   0.15000  1.0 3.0
   61    63    65    69   0.56750  1.0 1.0
   61    63    65    69  -0.07550 -1.0 2.0
   61    63    65    69   0.20000  1.0 3.0
   61    63    65    71  -0.47750  1.0 1.0
   61    63    67    68   0.29150  1.0 1.0
   61    63    67    68  -0.28350 -1.0 2.0
   61    63    67    68   0.43600  1.0 3.0
   62    61    63    64   0.15000  1.0 3.0
   62    61    63    65   0.15000  1.0 3.0
   62    61    63    67   0.23400  1.0 3.0
   62    61    77    73   0.37050  1.0 3.0
   63    61    77    73   0.06250  1.0 1.0
   63    61    77    73  -0.01100 -1.0 2.0
   63    61    77    73   0.28050  1.0 3.0
   63    65    69    70   0.15000  1.0 3.0
   63    65   -69    73   0.56750  1.0 1.0
   63    65   -69    73  -0.07550 -1.0 2.0
   63    65   -69    73   0.20000  1.0 3.0
   63    65    69    75  -0.47750  1.0 1.0
   63    65    71    72   0.29150  1.0 1.0
   63    65    71    72  -0.28350 -1.0 2.0
   63    65    71    72   0.43600  1.0 3.0
   64    63    65    66   0.15000  1.0 3.0
   64    63    65    69   0.15000  1.0 3.0
   64    63    65    71   0.23400  1.0 3.0
   64    63    67    68   0.19450  1.0 3.0
   65    63    67    68   0.29150  1.0 1.0
   65    63    67    68  -0.28350 -1.0 2.0
   65    63    67    68   0.43600  1.0 3.0
   65    69    73    74   0.15000  1.0 3.0
   65    69    73    77   0.62750  1.0 1.0
   65    69    73    77  -0.30950 -1.0 2.0
   65    69    73    77   0.27300  1.0 3.0
   65    69    73    78   0.56750  1.0 1.0
   65    69    73    78  -0.07550 -1.0 2.0
   65    69    73    78   0.20000  1.0 3.0
   65    69    75    76   0.29150  1.0 1.0
   65    69    75    76  -0.28350 -1.0 2.0
   65    69    75    76   0.43600  1.0 3.0
   66    65    69    70   0.15000  1.0 3.0
   66    65    69    73   0.15000  1.0 3.0
   66    65    69    75   0.23400  1.0 3.0
   66    65    71    72   0.19450  1.0 3.0
   69    65    71    72   0.29150  1.0 1.0
   69    65    71    72  -0.28350 -1.0 2.0
   69    65    71    72   0.43600  1.0 3.0
   69    73   -77    61   0.06250  1.0 1.0
   69    73   -77    61  -0.01100 -1.0 2.0
   69    73   -77    61   0.28050  1.0 3.0
   69    73    78    79   0.15000  1.0 3.0
   69    73    78    80   0.15000  1.0 3.0
   69    73    78    81  -0.47750  1.0 1.0
   70    69    73    74   0.15000  1.0 3.0
   70    69    73    77   0.23400  1.0 3.0
   70    69    73    78   0.15000  1.0 3.0
   70    69    75    76   0.19450  1.0 3.0
   73    69    75    76   0.29150  1.0 1.0
   73    69    75    76  -0.28350 -1.0 2.0
   73    69    75    76   0.43600  1.0 3.0
   73    78    81    82   0.29150  1.0 1.0
   73    78    81    82  -0.28350 -1.0 2.0
   73    78    81    82   0.43600  1.0 3.0
   74    73    77    61   0.37050  1.0 3.0
   74    73    78    79   0.15000  1.0 3.0
   74    73    78    80   0.15000  1.0 3.0
   74    73    78    81   0.23400  1.0 3.0
   77    61    63    64   0.23400  1.0 3.0
   77    61   -63    65   0.62750  1.0 1.0
   77    61   -63    65  -0.30950 -1.0 2.0
   77    61   -63    65   0.27300  1.0 3.0
   77    61    63    67   1.51850  1.0 1.0
   77    73    78    79   0.23400  1.0 3.0
   77    73    78    80   0.23400  1.0 3.0
   77    73    78    81   1.51850  1.0 1.0
   78    73    77    61   0.06250  1.0 1.0
   78    73    77    61  -0.01100 -1.0 2.0
   78    73    77    61   0.28050  1.0 3.0
   79    78    81    82   0.19450  1.0 3.0
   80    78    81    82   0.19450  1.0 3.0
   75    69    73    74   0.23400  1.0 3.0
   75    69    73    77   1.51850  1.0 1.0
   75    69    73    78  -0.47750  1.0 1.0
   71    65    69    70   0.23400  1.0 3.0
   71    65    69    73  -0.47750  1.0 1.0
   71    65    69    75   3.77950  1.0 1.0
   67    63    65    66   0.23400  1.0 3.0
   67    63    65    69  -0.47750  1.0 1.0
   67    63    65    71   3.77950  1.0 1.0
   53    50    51    40   0.46850  1.0 1.0
   53    50    51    40   0.08550 -1.0 2.0
   53    50    51    40   0.09800  1.0 3.0
   53    50    51    52   0.34800  1.0 3.0
   53    50    51    56   0.46850  1.0 1.0
   53    50    51    56   0.08550 -1.0 2.0
   53    50    51    56   0.09800  1.0 3.0
   54    53    58    59   0.19450  1.0 3.0
   55    53    58    59   0.19450  1.0 3.0
   42    38    40    41   0.00000  1.0 1.0
   42    38    40    45   0.09850  1.0 1.0
   42    38    40    45   0.15250 -1.0 2.0
   42    38    40    45  -0.50650  1.0 3.0
   42    38    40    51   0.09850  1.0 1.0
   42    38    40    51   0.15250 -1.0 2.0
   42    38    40    51  -0.50650  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    40    38    42   1.10000 -1.0 2.0
   45    49    48    50   1.10000 -1.0 2.0
   51    53    50    48   1.10000 -1.0 2.0
   43    44    42    38   1.10000 -1.0 2.0
END
