* LIGAND DATABASE FILE (OPLS2005)
*
001      81    83    147    215     411
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02078   106.63942   -15.36415
    3     1 S   H    _H1_     3     1.02159    56.66638    86.41806
    4     1 S   H    _H2_     4     1.02081    55.41457  -116.91216
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08519   110.61667    58.74867
   26    24 S   HC   HB22    34     1.08584   110.00631   179.14591
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C7_    36     1.86594    96.79580   161.85718
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CM   _C12    37     1.54791   107.03943   160.02013
   38    33 S   CT   _C6_    69     1.54321   106.94097    39.45007
   39    38 S   HC   _H7_    70     1.08562   108.98138    37.14669
   40    38 S   HC   _H8_    71     1.08504   108.97635   -82.17609
   41    37 S   N4   _N8_    38     1.36509   118.19119   104.07314
   42    37 S   CMA  _C13    66     1.34730   122.28720   -72.01210
   43    42 S   OM   _O34    67     1.38533   118.58737  -179.76593
   44    42 S   OM   _O35    68     1.38577   118.55107     0.18557
   45    38 S   S    _S1_    72     1.80443   109.75325   157.50622
   46    41 S   C4   _C11    39     1.35485   137.68509  -162.27607
   47    46 S   O    _O33    40     1.20867   134.37038    -3.62450
   48    41 S   C4T  _C9_    42     1.45154   125.75584    22.90433
   49    48 S   HC   _H3_    43     1.09776   112.25720    73.31099
   50    45 S   CRA  _C5_    73     1.76912   100.18688  -179.96574
   51    46 S   C4T  _C10    41     1.55334    89.65696   172.61231
   52    48 S   S    _S2_    44     1.80261   110.20097   -54.91818
   53    50 S   N5B  _N5_    74     1.42520   124.91271    -0.02798
   54    33 S   CT   _C8_    45     1.55645   106.36247   -74.59248
   55    54 S   HC   _H9_    46     1.09748   111.79242    45.29266
   56    54 S   HC   _H10    47     1.09733   109.72899   162.40262
   57    51 S   N    _N9_    48     1.46871   112.29968  -101.35057
   58    57 S   H    _H11    49     1.00475   116.10293   121.21282
   59    51 S   OS   _O37    61     1.44164   111.91397   129.52088
   60    53 S   N5B  _N6_    75     1.50120   102.21185  -180.00000
   61    57 S   C    _C14    50     1.37273   122.33147   -59.99779
   62    61 S   O    _O36    51     1.23060   126.13966    -0.05595
   63    59 S   CT   _C18    62     1.41382   110.77279  -159.97603
   64    63 S   HC   _H16    63     1.09267   109.53597  -179.94065
   65    63 S   HC   _H17    64     1.09319   109.56103    59.17532
   66    63 S   HC   _H18    65     1.09263   108.97990   -60.38892
   67    60 S   N5A  _N7_    76     1.30160   109.47007    -0.25717
   68    61 S   CT   _C15    52     1.50980   112.14260  -179.24931
   69    68 S   HC   _H12    53     1.09365   111.75376   119.94289
   70    68 S   HC   _H13    54     1.09447   108.80582     0.76668
   71    50 S   NA   _N4_    77     1.35178   126.77395   179.80719
   72    68 S   S    _S3_    55     1.80867   108.95559  -119.02439
   73    71 S   CT   _C4_    78     1.43781   131.39540    -0.02798
   74    73 S   HC   _H4_    79     1.09363   108.86555    89.98272
   75    73 S   HC   _H5_    80     1.09339   110.42474  -149.86265
   76    73 S   HC   _H6_    81     1.09319   109.65556   -30.07366
   77    72 S   CT   _C16    56     1.80777    98.58522    59.98059
   78    77 S   HC   _H14    57     1.09451   108.34938   -78.05649
   79    77 S   HC   _H15    58     1.09455   108.23874    38.34381
   80    77 S   CZ   _C17    59     1.46401   112.02392   160.00900
   81    80 S   NZ   _N10    60     1.16070   179.74359   177.35129
  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  12   5   4   3
  16   2   1   1  17  12   4   3  12   5   1   1   7  10   4  11
   5   8  12   5   4   2   1   1   9   4   5   3   6   4   3   2
   1   1   5   7   3   2   4   5   3   2   1   1   4   3   2   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    54    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    52    54    55    56    42    38    39    40    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    46    48    52    54    55    56    42    43    44    38    39    40    45    50  
   35    36  
   36  
    0  
   41    46    47    51    48    49    52    54    55    56    42    43    44    38    39    40    45  
   39    40    45    50    53    71    41    42    52    54    55    56  
   40    45    50    54  
   45    50    54  
   46    47    51    48    49    52    54    57    59    42    43    44  
   43    44    46    48    54  
   44  
    0  
   50    53    60    67    71    73    54  
   47    51    48    49    52    57    58    61    59    63  
   51    48    57    59  
   49    52    54    55    56    57    58    61    59    63    51  
   52    54    57    59    51  
   53    60    67    71    73    74    75    76  
   52    54    57    58    61    62    68    59    63    64    65    66  
   54    55    56    57    59  
   60    67    71    73  
   55    56  
   56  
    0  
   58    61    62    68    69    70    72    59    63  
   61    62    68    59  
   63    64    65    66    61  
   67    71    73  
   62    68    69    70    72    77  
   68    69    70    72  
   64    65    66  
   65    66  
   66  
    0  
   71    73    74    75    76  
   69    70    72    77    78    79    80  
   70    72    77  
   72    77  
   73    74    75    76  
   77    78    79    80    81  
   74    75    76  
   75    76  
   76  
    0  
   78    79    80    81  
   79    80    81  
   80    81  
   81  
    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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.549900   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.2500   0.1700  -0.296300   1.8100   1.6000   0.054801302  -1.445846770
   42   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   44   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   45   3.6000   0.3550  -0.320000   2.0300   1.8000   0.025682759  -1.666211680
   46   3.7500   0.1050   0.629000   1.9250   1.7000   0.001000000  -0.126889456
   47   2.9600   0.2100  -0.506500   1.5250   1.4250   0.001000000  -1.480495490
   48   3.5000   0.0660   0.219000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   50   3.5500   0.0700   0.552100   2.5000   1.7750   0.001000000  -0.843144165
   51   3.5000   0.0660   0.366500   1.9750   1.7500   0.005000000  -0.741685710
   52   3.6000   0.3550  -0.324000   2.0300   1.8000   0.025682759  -1.666211680
   53   3.2800   0.1700  -0.392400   1.8000   1.6000   0.001000000  -0.511443539
   54   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.2500   0.1700  -0.466500   2.1120   1.8750   0.051222218  -2.220205820
   58   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   59   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   60   3.2800   0.1700  -0.040200   1.8650   1.6500   0.001000000  -0.511443539
   61   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   63   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   3.2800   0.1700  -0.248300   1.8650   1.6500   0.001000000  -0.511443539
   68   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.2500   0.1700   0.158800   1.8000   1.6000   0.001000000  -0.511443539
   72   3.6000   0.3550  -0.175000   2.0300   1.8000   0.025682759  -1.666211680
   73   3.5000   0.0660  -0.057500   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.3000   0.0660  -0.012500   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.3000   0.0660   0.460000   2.0580   1.8250   0.025318638  -1.264311570
   81   3.2800   0.1700  -0.560000   2.2500   2.0000   0.024786691  -1.117108600
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    54   268.000  1.529
   33    38   268.000  1.529
   37    41   400.000  1.384
   37    42   465.000  1.376
   41    46   440.000  1.369
   41    48   305.000  1.456
   46    47   930.000  1.212
   46    51   250.000  1.540
   51    48   268.000  1.529
   51    57   337.000  1.449
   51    59   320.000  1.410
   48    49   340.000  1.090
   48    52   200.000  1.824
   52    54   222.000  1.810
   54    55   340.000  1.090
   54    56   340.000  1.090
   57    58   434.000  1.010
   57    61   490.000  1.335
   61    62   570.000  1.229
   61    68   317.000  1.522
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    72   222.000  1.810
   72    77   222.000  1.810
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   390.000  1.470
   80    81   650.000  1.157
   59    63   320.000  1.410
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   340.000  1.090
   42    43   745.000  1.250
   42    44   745.000  1.250
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    45   222.000  1.810
   45    50   245.000  1.755
   50    53   488.000  1.335
   50    71   477.000  1.343
   53    60   290.000  1.379
   60    67   420.000  1.291
   67    71   400.000  1.349
   71    73   320.000  1.443
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    54    75.00000  111.63000
   29    33    38    75.00000  111.63000
   33    37    41    70.00000  113.82800
   33    37    42    70.00000  124.00000
   33    54    52    75.00000  111.63000
   33    54    55    37.50000  110.70000
   33    54    56    37.50000  110.70000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    45    75.00000  111.63000
   37    41    46    50.00000  132.10000
   37    41    48    50.00000  132.70000
   37    42    43    65.00000  137.10300
   37    42    44    65.00000  137.10300
   41    46    47    75.00000  131.60000
   41    46    51    95.00000   92.72400
   41    48    51   105.00000   87.49700
   41    48    49    50.00000  112.01000
   41    48    52    80.00000  108.62000
   46    51    48   100.00000   86.36000
   46    51    57    75.00000  110.24000
   46    51    59    90.00000  108.55600
   51    46    47    60.00000  136.58000
   51    48    49    37.50000  110.70000
   51    48    52    65.00000  119.05700
   51    57    58    38.00000  118.40000
   51    57    61    50.00000  121.90000
   51    59    63    60.00000  109.50000
   48    41    46   100.00000   93.00000
   48    52    54    85.00000   99.86700
   52    48    49    45.00000  109.41400
   52    54    55    35.00000  109.50000
   52    54    56    35.00000  109.50000
   54    33    37    70.00000  112.02700
   56    54    55    33.00000  107.80000
   57    51    48    80.00000  110.05700
   57    61    62    80.00000  122.90000
   57    61    68    70.00000  116.60000
   61    57    58    35.00000  119.80000
   61    68    69    35.00000  109.50000
   61    68    70    35.00000  109.50000
   61    68    72    70.00000  112.33000
   68    61    62    80.00000  120.40000
   68    72    77    62.00000   98.90000
   70    68    69    33.00000  107.80000
   72    68    69    35.00000  109.50000
   72    68    70    35.00000  109.50000
   72    77    78    35.00000  109.50000
   72    77    79    35.00000  109.50000
   72    77    80    75.00000  110.06000
   77    80    81   150.00000  180.00000
   79    77    78    33.00000  107.80000
   80    77    78    35.00000  108.50000
   80    77    79    35.00000  108.50000
   59    51    48    50.00000  109.50000
   59    51    57    95.00000  111.00000
   59    63    64    35.00000  109.50000
   59    63    65    35.00000  109.50000
   59    63    66    35.00000  109.50000
   65    63    64    33.00000  107.80000
   66    63    64    33.00000  107.80000
   66    63    65    33.00000  107.80000
   42    37    41    75.00000  120.83300
   44    42    43    65.00000  121.00000
   38    33    37    70.00000  112.02700
   38    33    54    58.35000  112.70000
   38    45    50    85.00000   97.05500
   40    38    39    33.00000  107.80000
   45    38    39    35.00000  109.50000
   45    38    40    35.00000  109.50000
   45    50    53    70.00000  126.12900
   45    50    71    70.00000  123.45500
   50    53    60   100.00000  108.10500
   50    71    67    95.00000  110.06400
   50    71    73    60.00000  127.66100
   53    60    67   100.00000  111.97400
   60    67    71   110.00000  106.81600
   67    71    73    75.00000  118.68000
   71    50    53    70.00000  120.00000
   71    73    74    50.00000  108.61900
   71    73    75    50.00000  108.61900
   71    73    76    50.00000  108.61900
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    54   0.01700  1.0 1.0
   24    29    33    54  -0.23550 -1.0 2.0
   24    29    33    54   0.21350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    41   0.09700  1.0 1.0
   29    33    37    41   0.15600 -1.0 2.0
   29    33    37    41  -0.50800  1.0 3.0
   29    33    37    42   0.42700  1.0 1.0
   29    33    37    42  -0.70350 -1.0 2.0
   29    33    37    42  -0.43150  1.0 3.0
   29    33    54    52   0.56750  1.0 1.0
   29    33    54    52  -0.07550 -1.0 2.0
   29    33    54    52   0.20000  1.0 3.0
   29    33    54    55   0.15000  1.0 3.0
   29    33    54    56   0.15000  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    45   0.56750  1.0 1.0
   29    33    38    45  -0.07550 -1.0 2.0
   29    33    38    45   0.20000  1.0 3.0
   33    37    41    46   0.00000  1.0 1.0
   33    37    41    48   0.00000  1.0 1.0
   33    37    42    43   7.00000 -1.0 2.0
   33    37    42    44   7.00000 -1.0 2.0
   33    38    45    50  -0.35400  1.0 1.0
   33    38    45    50  -0.24450 -1.0 2.0
   33    38    45    50   0.44000  1.0 3.0
   37    33    54    52   0.56750  1.0 1.0
   37    33    54    52  -0.07550 -1.0 2.0
   37    33    54    52   0.20000  1.0 3.0
   37    33    54    55   0.15000  1.0 3.0
   37    33    54    56   0.15000  1.0 3.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    40   0.15000  1.0 3.0
   37    33    38    45   0.56750  1.0 1.0
   37    33    38    45  -0.07550 -1.0 2.0
   37    33    38    45   0.20000  1.0 3.0
   37    41    46    47   3.00000 -1.0 2.0
   37    41    46    51   3.00000 -1.0 2.0
   37    41   -48    51   0.00000  1.0 1.0
   37    41    48    49   0.00000  1.0 1.0
   37    41   -48    52   0.00000  1.0 1.0
   41    37    42    43   7.00000 -1.0 2.0
   41    37    42    44   7.00000 -1.0 2.0
   41    46   -51    48   3.00000 -1.0 2.0
   41    46    51    57   0.00000  1.0 1.0
   41    46    51    59   0.00000  1.0 1.0
   41    48    52    54   0.01700  1.0 1.0
   41    48    52    54  -0.23550 -1.0 2.0
   41    48    52    54   0.21350  1.0 3.0
   46    41   -48    51   0.00000  1.0 1.0
   46    41    48    49   0.00000  1.0 1.0
   46    41    48    52   0.00000  1.0 1.0
   46    51   -48    41   3.00000 -1.0 2.0
   46    51   -48    49   0.15000  1.0 3.0
   46    51   -48    52   0.00000  1.0 1.0
   46    51    57    58   0.00000  1.0 1.0
   46    51    57    61  -0.42300  1.0 1.0
   46    51    57    61  -0.07000 -1.0 2.0
   46    51    57    61   0.04150  1.0 3.0
   46    51    59    63  -1.11000  1.0 1.0
   46    51    59    63   0.50250 -1.0 2.0
   46    51    59    63   0.47450  1.0 3.0
   47    46    51    48  -0.11250  1.0 1.0
   47    46    51    48   0.11400 -1.0 2.0
   47    46    51    48  -0.28950  1.0 3.0
   47    46    51    57   0.30150 -1.0 2.0
   47    46    51    59   0.30150 -1.0 2.0
   51    48    52    54   0.25150  1.0 1.0
   51    48    52    54  -1.17200 -1.0 2.0
   51    48    52    54   0.53050  1.0 3.0
   51    57    61    62   3.04450 -1.0 2.0
   51    57    61    68   1.49850  1.0 1.0
   51    57    61    68   1.53950 -1.0 2.0
   51    59    63    64   0.37050  1.0 3.0
   51    59    63    65   0.37050  1.0 3.0
   51    59    63    66   0.37050  1.0 3.0
   48    41   -46    47   3.00000 -1.0 2.0
   48    41   -46    51   3.00000 -1.0 2.0
   48    51    57    58   0.00000  1.0 1.0
   48    51    57    61  -0.43950  1.0 1.0
   48    51    57    61  -0.08100 -1.0 2.0
   48    51    57    61   0.03350  1.0 3.0
   48    51    59    63   0.06250  1.0 1.0
   48    51    59    63  -0.01100 -1.0 2.0
   48    51    59    63   0.28050  1.0 3.0
   48    52   -54    33  -0.25000 -1.0 2.0
   48    52   -54    33  -0.01800  1.0 3.0
   48    52    54    55   0.32350  1.0 3.0
   48    52    54    56   0.32350  1.0 3.0
   49    48    52    54   0.00000  1.0 1.0
   54    33   -37    41  -0.93550  1.0 1.0
   54    33   -37    41   0.38900 -1.0 2.0
   54    33   -37    41   0.16950  1.0 3.0
   54    33    37    42   0.09850  1.0 1.0
   54    33    37    42   0.15250 -1.0 2.0
   54    33    37    42  -0.50650  1.0 3.0
   54    33    38    39   0.15000  1.0 3.0
   54    33    38    40   0.15000  1.0 3.0
   54    33    38    45   0.44750  1.0 1.0
   54    33    38    45  -0.17800 -1.0 2.0
   54    33    38    45   0.20200  1.0 3.0
   57    51   -48    41   2.20050  1.0 1.0
   57    51   -48    41   0.63450 -1.0 2.0
   57    51   -48    41  -0.91300  1.0 3.0
   57    51    48    49   0.15000  1.0 3.0
   57    51    48    52   0.00000  1.0 1.0
   57    51    59    63  -2.37750  1.0 1.0
   57    51    59    63  -0.08150 -1.0 2.0
   57    51    59    63   0.59000  1.0 3.0
   57    61    68    69   0.00000  1.0 1.0
   57    61    68    70   0.00000  1.0 1.0
   57    61    68    72   0.00000  1.0 1.0
   58    57    61    62   2.45000 -1.0 2.0
   58    57    61    68   2.45000 -1.0 2.0
   61    68    72    77   0.01700  1.0 1.0
   61    68    72    77  -0.23550 -1.0 2.0
   61    68    72    77   0.21350  1.0 3.0
   62    61    68    69   0.00000  1.0 1.0
   62    61    68    70   0.00000  1.0 1.0
   62    61    68    72   0.30150 -1.0 2.0
   68    72    77    78   0.32350  1.0 3.0
   68    72    77    79   0.32350  1.0 3.0
   68    72    77    80   0.01700  1.0 1.0
   68    72    77    80  -0.23550 -1.0 2.0
   68    72    77    80   0.21350  1.0 3.0
   69    68    72    77   0.32350  1.0 3.0
   70    68    72    77   0.32350  1.0 3.0
   72    77    80    81   0.00000  1.0 1.0
   78    77    80    81   0.00000  1.0 1.0
   79    77    80    81   0.00000  1.0 1.0
   59    51   -48    41   1.12100  1.0 1.0
   59    51   -48    41  -0.16500 -1.0 2.0
   59    51    48    49   0.15000  1.0 3.0
   59    51    48    52   0.00000  1.0 1.0
   59    51    57    58   0.00000  1.0 1.0
   59    51    57    61  -2.75650  1.0 1.0
   59    51    57    61  -1.18150 -1.0 2.0
   59    51    57    61   0.81900  1.0 3.0
   42    37    41    46   0.00000  1.0 1.0
   42    37    41    48   0.00000  1.0 1.0
   38    33    37    41  -0.93550  1.0 1.0
   38    33    37    41   0.38900 -1.0 2.0
   38    33    37    41   0.16950  1.0 3.0
   38    33    37    42   0.09850  1.0 1.0
   38    33    37    42   0.15250 -1.0 2.0
   38    33    37    42  -0.50650  1.0 3.0
   38    33    54    52   0.44750  1.0 1.0
   38    33    54    52  -0.17800 -1.0 2.0
   38    33    54    52   0.20200  1.0 3.0
   38    33    54    55   0.15000  1.0 3.0
   38    33    54    56   0.15000  1.0 3.0
   38    45    50    53   0.63150 -1.0 2.0
   38    45    50    71   0.63150 -1.0 2.0
   39    38    45    50   0.24000  1.0 3.0
   40    38    45    50   0.24000  1.0 3.0
   45    50    53    60   3.62500 -1.0 2.0
   45    50    71    67   3.62500 -1.0 2.0
   45    50    71    73   3.62500 -1.0 2.0
   50    53   -60    67   3.62500 -1.0 2.0
   50    71    73    74   0.00000  1.0 1.0
   50    71    73    75   0.00000  1.0 1.0
   50    71    73    76   0.00000  1.0 1.0
   53    50   -71    67   3.62500 -1.0 2.0
   53    50    71    73   3.62500 -1.0 2.0
   53    60   -67    71   3.62500 -1.0 2.0
   60    67   -71    50   3.62500 -1.0 2.0
   60    67    71    73   3.62500 -1.0 2.0
   67    71    73    74   0.00000  1.0 1.0
   67    71    73    75   0.00000  1.0 1.0
   67    71    73    76   0.00000  1.0 1.0
   71    50   -53    60   3.62500 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   33    41    37    42   1.10000 -1.0 2.0
   48    46    41    37   1.00000 -1.0 2.0
   41    51    46    47  10.50000 -1.0 2.0
   58    61    57    51   1.00000 -1.0 2.0
   57    68    61    62  10.50000 -1.0 2.0
   43    44    42    37   1.10000 -1.0 2.0
   53    71    50    45   4.00000 -1.0 2.0
   67    73    71    50   4.00000 -1.0 2.0
END
