* LIGAND DATABASE FILE (OPLS2005)
*
001      86    89    156    233     429
    1     0 S   NP   _N1_     1    29.84882    95.67764   -14.68710
    2     1 S   H    _HN1     2     1.03484    59.58896   130.23988
    3     1 S   H    _H1_     3     1.02712    47.88979   -46.67832
    4     1 S   H    _H2_     4     1.02891   121.87850    39.61021
    5     1 S   CT   _CA1     5     1.49639   126.88249  -135.15466
    6     5 S   HC   _HA1     6     1.09580   105.51227    -3.08762
    7     5 S   CO3  _C1_     7     1.53870   111.86623  -123.19031
    8     7 S   O2Z  _O11     8     1.26272   115.07971   -63.23382
    9     7 S   O2Z  _O12     9     1.26257   114.79637   116.67111
   10     5 S   CT   _CB1    10     1.53179   107.35850   114.59329
   11    10 S   HC   HB11    11     1.09815   109.62323   -53.90475
   12    10 S   HC   HB12    12     1.09828   110.30225    62.43521
   13    10 S   CT   _CG1    13     1.53078   112.49861  -175.17476
   14    13 S   HC   HG11    14     1.09529   110.33496   -50.61122
   15    13 S   HC   HG12    15     1.09576   110.41812    68.28277
   16    13 S   C    _CD1    16     1.51748   111.33869  -171.70481
   17    16 S   O    _OE1    17     1.22782   122.63193   -32.55697
   18    16 S   N    _N2_    18     1.38446   112.11772   148.20973
   19    18 S   H    _HN2    19     1.01585   119.16219     1.50142
   20    18 S   CT1  _CA2    20     1.46345   123.77693  -175.13756
   21    20 S   HC   _HA2    21     1.09737   109.30186   -19.20064
   22    20 S   C    _C2_    22     1.53460   108.44922  -134.83976
   23    22 S   O    _O2_    23     1.22989   122.39855  -148.64024
   24    20 S   CT   _CB2    32     1.53598   110.54460   102.93985
   25    24 S   HC   HB21    33     1.09361   109.02478    50.00775
   26    24 S   HC   HB22    34     1.09477   111.14099   168.49485
   27    22 S   N    _N3_    24     1.38588   113.29911    39.19057
   28    27 S   H    _HN3    25     1.01529   118.82697    -0.79254
   29    24 S   S    _SG2    35     1.82297   111.08970   -72.30384
   30    27 S   CT   _CA3    26     1.45451   123.50121   174.94956
   31    30 S   HC   HA31    27     1.09520   109.26044    23.53219
   32    30 S   HC   HA32    28     1.09496   107.09572   140.54600
   33    29 S   C4T  _C16    36     1.85716    99.82456   146.12022
   34    30 S   CO3  _C3_    29     1.52937   113.19125   -99.96903
   35    34 S   O2Z  _O31    30     1.26400   115.46343   -42.66587
   36    34 S   O2Z  _O32    31     1.26366   114.95582   138.32181
   37    33 S   S    _S3_    37     1.85738   112.57677  -172.02925
   38    33 S   S    _S4_    40     1.84965   113.27347   -75.48560
   39    33 S   CM   _C17    78     1.49848   114.13302    60.02106
   40    37 S   C4T  _C15    38     1.82528    81.84670    80.93128
   41    40 S   HC   _H4_    39     1.09518   114.23444   -81.54323
   42    39 S   CMA  _C18    79     1.36045   124.05461    60.98525
   43    42 S   OM   _O36    80     1.26012   130.64789  -179.16163
   44    39 S   CO3  _C19    84     1.54183   119.32841  -118.16991
   45    44 S   O2Z  _O38    85     1.26593   115.29635   -93.95543
   46    44 S   O2Z  _O37    86     1.26568   115.19131    84.38369
   47    40 S   C    _C14    41     1.56049   111.15666   149.14004
   48    47 S   O    _O35    42     1.23401   125.83723   -74.29914
   49    42 S   NE   _N10    81     1.36875   122.37900     0.76898
   50    49 S   H    _H16    82     1.01028   121.13055     0.01978
   51    49 S   H    _H17    83     1.01100   117.69504   179.91844
   52    47 S   N    _N9_    43     1.39313   111.82346   104.28895
   53    52 S   H    _H15    44     1.01681   117.74255     1.16567
   54    52 S   C4T  _C10    45     1.49149   124.02993  -177.81977
   55    54 S   C4   _C9_    46     1.58834   112.04384   -81.85325
   56    55 S   O    _O33    47     1.20855   137.16522    72.52032
   57    54 S   C4T  _C11    55     1.57187   114.82819  -175.05054
   58    57 S   HC   _H3_    56     1.09739   113.56099  -144.63810
   59    54 S   OS   _O34    73     1.45147   115.89075    47.76252
   60    55 S   N4   _N8_    48     1.35051    89.78069  -104.42643
   61    59 S   CT   _C13    74     1.42072   116.53436    62.60300
   62    61 S   HC   _H12    75     1.09303   108.40347   175.99616
   63    61 S   HC   _H13    76     1.09342   110.53722    56.89543
   64    61 S   HC   _H14    77     1.09327   110.43840   -65.05255
   65    60 S   CM   _C8_    49     1.35861   137.93703   172.38846
   66    65 S   CM   _C7_    50     1.35574   121.42707  -168.70966
   67    65 S   CO3  _C20    70     1.54037   119.06351     7.73890
   68    67 S   O2Z  _O40    71     1.26573   114.73570   -96.80757
   69    67 S   O2Z  _O39    72     1.26324   114.98019    83.51050
   70    66 S   CT   _C12    51     1.52586   123.24741     1.65398
   71    70 S   HC   _H10    52     1.09433   110.49538   142.27100
   72    70 S   HC   _H11    53     1.09549   109.44345   -99.45727
   73    66 S   CT   _C6_    57     1.51656   123.10964  -177.06729
   74    73 S   HC   _H8_    58     1.09639   109.40131   140.17042
   75    73 S   HC   _H9_    59     1.09455   111.83580    22.61561
   76    70 S   S    _S2_    54     1.82551   113.83807    23.07954
   77    73 S   S    _S1_    60     1.81915   110.39780   -99.08526
   78    77 S   CRA  _C5_    61     1.72533   101.13759   179.75055
   79    78 S   N5B  _N7_    62     1.31390   127.91497     6.94043
   80    79 S   N5B  _N6_    63     1.37562   105.75272   179.73756
   81    80 S   N5A  _N5_    64     1.32721   111.12039    -0.04846
   82    78 S   NA   _N4_    65     1.36435   123.51221  -173.39141
   83    82 S   CT   _C4_    66     1.43738   130.09433     0.41401
   84    83 S   HC   _H5_    67     1.09274   108.69566    59.59140
   85    83 S   HC   _H6_    68     1.09331   109.58656   179.28454
   86    83 S   HC   _H7_    69     1.09269   108.66183   -61.00916
  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
  12   2   1   1   9   8   9   6   3   7   4   3   1   1   7   3
   2   1   1  10   4  13  10   4  11   5   6   8   3   2   1   1
  12  12   4   1   1   7   3   2   7   3   2   1   6   8   4   3
   5   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    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    40    38    39    42    44  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    40    41    38    47    39    42    43    49    44    45    46  
   35    36  
   36  
    0  
   40    41    38    47    48    52    39    42    44  
   47    48    52    39    42    44    40    41  
   42    43    49    50    51    44    45    46    40  
   41    47    48    52    53    54  
   47    48    52  
   43    49    50    51    44    45    46  
   49    50    51    44  
   45    46    49  
   46  
    0  
   48    52    53    54    55    57    59  
   52    53    54  
   50    51  
   51  
    0  
   53    54    55    56    60    76    57    58    59    61  
   54    55    57    59  
   55    56    60    65    70    76    57    58    59    61    62    63    64  
   56    60    65    66    76    57    58    67    59    61  
   60    65    57    59  
   58    67    59    61    60    65    66    70    71    72    76  
   59    60    65    70    76  
   61    62    63    64    60    76  
   65    66    70    76    73    67    68    69  
   62    63    64  
   63    64  
   64  
    0  
   66    70    71    72    76    73    74    75    77    67    68    69  
   70    71    72    76    73    74    75    77    78    67    68    69  
   68    69    70    73  
   69  
    0  
   71    72    76    73    74    75    77  
   72    76    73  
   76    73  
   74    75    77    78    79    82    76  
   75    77    78  
   77    78  
    0  
   78    79    80    81    82    83  
   79    80    81    82    83    84    85    86  
   80    81    82    83  
   81    82    83  
   82    83    84    85    86  
   83    84    85    86  
   84    85    86  
   85    86  
   86  
    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  -0.324000   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   0.469500   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   3.6000   0.3550  -0.313000   2.0300   1.8000   0.025682759  -1.666211680
   38   3.6000   0.3550  -0.313000   2.0300   1.8000   0.025682759  -1.666211680
   39   3.5500   0.0760  -0.911500   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5000   0.0660   0.253000   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   0.497600   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   44   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   47   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   49   3.2500   0.1700  -1.229900   1.8650   1.6500   0.051222218  -2.220205820
   50   0.5000   0.0300   0.353700   0.9960   0.8600   0.030040813  -0.651083722
   51   0.5000   0.0300   0.353700   0.9960   0.8600   0.030040813  -0.651083722
   52   3.2500   0.1700  -0.466500   2.1120   1.8750   0.051222218  -2.220205820
   53   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   54   3.5000   0.0660   0.366500   1.9750   1.7500   0.005000000  -0.741685710
   55   3.7500   0.1050   0.629000   1.9250   1.7000   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.506500   1.5250   1.4250   0.001000000  -1.480495490
   57   3.5000   0.0660   0.219000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   59   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   60   3.2500   0.1700  -0.296300   1.8100   1.6000   0.054801302  -1.445846770
   61   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5500   0.0760  -0.259000   2.0020   1.7750   0.023028004  -0.852763146
   66   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   67   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   68   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   70   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660   0.047500   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   3.6000   0.3550  -0.324000   2.0300   1.8000   0.025682759  -1.666211680
   77   3.6000   0.3550  -0.320000   2.0300   1.8000   0.025682759  -1.666211680
   78   3.5500   0.0700   0.552100   2.5000   1.7750   0.001000000  -0.843144165
   79   3.2800   0.1700  -0.392400   1.8000   1.6000   0.001000000  -0.511443539
   80   3.2800   0.1700  -0.040200   1.8650   1.6500   0.001000000  -0.511443539
   81   3.2800   0.1700  -0.248300   1.8650   1.6500   0.001000000  -0.511443539
   82   3.2500   0.1700   0.158800   1.8000   1.6000   0.001000000  -0.511443539
   83   3.5000   0.0660  -0.057500   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   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    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   200.000  1.824
   33    37   200.000  1.824
   33    38   200.000  1.824
   33    39   317.000  1.510
   37    40   200.000  1.824
   40    41   340.000  1.090
   40    38   200.000  1.824
   40    47   317.000  1.522
   47    48   570.000  1.229
   47    52   490.000  1.335
   52    53   434.000  1.010
   52    54   337.000  1.449
   54    55   250.000  1.540
   54    57   268.000  1.529
   54    59   320.000  1.410
   55    56   930.000  1.212
   55    60   440.000  1.369
   60    65   400.000  1.384
   60    57   305.000  1.456
   65    66   549.000  1.340
   65    67   230.000  1.545
   66    70   317.000  1.510
   66    73   317.000  1.510
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    76   222.000  1.810
   76    57   200.000  1.824
   57    58   340.000  1.090
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    77   222.000  1.810
   77    78   245.000  1.755
   78    79   488.000  1.335
   78    82   477.000  1.343
   79    80   290.000  1.379
   80    81   420.000  1.291
   81    82   400.000  1.349
   82    83   320.000  1.443
   83    84   340.000  1.090
   83    85   340.000  1.090
   83    86   340.000  1.090
   67    68   656.000  1.250
   67    69   656.000  1.250
   59    61   320.000  1.410
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   39    42   465.000  1.376
   39    44   230.000  1.545
   42    43   745.000  1.250
   42    49   415.000  1.382
   49    50   434.000  1.010
   49    51   434.000  1.010
   44    45   656.000  1.250
   44    46   656.000  1.250
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    85.00000   99.86700
   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  118.28000
   29    33    38    75.00000  118.28000
   29    33    39    75.00000  112.20000
   33    37    40    60.00000   90.00000
   33    38    40    60.00000   90.00000
   33    39    42    70.00000  124.00000
   33    39    44    65.00000  117.04000
   37    40    41    45.00000  109.41400
   37    40    38    65.00000   91.00000
   37    40    47    70.00000  112.33000
   40    47    48    80.00000  120.40000
   40    47    52    70.00000  116.60000
   38    33    37    65.00000   91.00000
   38    40    41    45.00000  109.41400
   47    40    41    35.00000  109.50000
   47    40    38    70.00000  112.33000
   47    52    53    35.00000  119.80000
   47    52    54    50.00000  121.90000
   52    47    48    80.00000  122.90000
   52    54    55    75.00000  110.24000
   52    54    57    80.00000  110.05700
   52    54    59    95.00000  111.00000
   54    52    53    38.00000  118.40000
   54    55    56    60.00000  136.58000
   54    55    60    95.00000   92.72400
   54    57    60   105.00000   87.49700
   54    57    76    65.00000  119.05700
   54    57    58    37.50000  110.70000
   54    59    61    60.00000  109.50000
   55    60    65    50.00000  132.10000
   55    60    57   100.00000   93.00000
   60    55    56    75.00000  131.60000
   60    65    66    75.00000  120.83300
   60    65    67    80.00000  114.48000
   60    57    76    80.00000  108.62000
   60    57    58    50.00000  112.01000
   65    66    70    70.00000  124.00000
   65    66    73    70.00000  124.00000
   65    67    68    85.00000  113.83300
   65    67    69    85.00000  113.83300
   66    70    71    35.00000  109.50000
   66    70    72    35.00000  109.50000
   66    70    76    75.00000  112.20000
   66    73    74    35.00000  109.50000
   66    73    75    35.00000  109.50000
   66    73    77    75.00000  112.20000
   70    76    57    85.00000   99.86700
   72    70    71    33.00000  107.80000
   76    70    71    35.00000  109.50000
   76    70    72    35.00000  109.50000
   76    57    58    45.00000  109.41400
   57    54    55   100.00000   86.36000
   57    60    65    50.00000  132.70000
   73    66    70    65.00000  117.92700
   73    77    78    85.00000   97.05500
   75    73    74    33.00000  107.80000
   77    73    74    35.00000  109.50000
   77    73    75    35.00000  109.50000
   77    78    79    70.00000  126.12900
   77    78    82    70.00000  123.45500
   78    79    80   100.00000  108.10500
   78    82    81    95.00000  110.06400
   78    82    83    60.00000  127.66100
   79    80    81   100.00000  111.97400
   80    81    82   110.00000  106.81600
   81    82    83    75.00000  118.68000
   82    78    79    70.00000  120.00000
   82    83    84    50.00000  108.61900
   82    83    85    50.00000  108.61900
   82    83    86    50.00000  108.61900
   85    83    84    33.00000  107.80000
   86    83    84    33.00000  107.80000
   86    83    85    33.00000  107.80000
   67    65    66    55.00000  124.75400
   69    67    68    80.00000  126.00000
   59    54    55    90.00000  108.55600
   59    54    57    50.00000  109.50000
   59    61    62    35.00000  109.50000
   59    61    63    35.00000  109.50000
   59    61    64    35.00000  109.50000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   39    33    37    75.00000  112.20000
   39    33    38    75.00000  112.20000
   39    42    43    65.00000  137.10300
   39    42    49    75.00000  114.40000
   39    44    45    85.00000  113.83300
   39    44    46    85.00000  113.83300
   42    49    50    50.00000  121.48000
   42    49    51    50.00000  121.48000
   49    42    43   105.00000  113.92000
   51    49    50    35.00000  109.00000
   44    39    42    55.00000  124.75400
   46    44    45    80.00000  126.00000
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  -0.25000 -1.0 2.0
   20    24    29    33  -0.01800  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   0.08500  1.0 1.0
   24    29    33    37  -0.53150 -1.0 2.0
   24    29    33    37   0.48050  1.0 3.0
   24    29    33    38   0.08500  1.0 1.0
   24    29    33    38  -0.53150 -1.0 2.0
   24    29    33    38   0.48050  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    37    40   0.08500  1.0 1.0
   29    33    37    40  -0.53150 -1.0 2.0
   29    33    37    40   0.48050  1.0 3.0
   29    33   -38    40   0.08500  1.0 1.0
   29    33   -38    40  -0.53150 -1.0 2.0
   29    33   -38    40   0.48050  1.0 3.0
   29    33    39    42   0.42700  1.0 1.0
   29    33    39    42  -0.70350 -1.0 2.0
   29    33    39    42  -0.43150  1.0 3.0
   29    33    39    44   0.09700  1.0 1.0
   29    33    39    44   0.15600 -1.0 2.0
   29    33    39    44  -0.50800  1.0 3.0
   33    37    40    41   0.00000  1.0 1.0
   33    37   -40    38   0.00000  1.0 1.0
   33    37    40    47   0.01700  1.0 1.0
   33    37    40    47  -0.23550 -1.0 2.0
   33    37    40    47   0.21350  1.0 3.0
   33    39    42    43   7.00000 -1.0 2.0
   33    39    42    49   7.00000 -1.0 2.0
   33    39    44    45   1.68800 -1.0 2.0
   33    39    44    46   1.68800 -1.0 2.0
   37    33   -38    40   0.00000  1.0 1.0
   37    33    39    42   0.42700  1.0 1.0
   37    33    39    42  -0.70350 -1.0 2.0
   37    33    39    42  -0.43150  1.0 3.0
   37    33    39    44   0.09700  1.0 1.0
   37    33    39    44   0.15600 -1.0 2.0
   37    33    39    44  -0.50800  1.0 3.0
   37    40   -38    33   0.00000  1.0 1.0
   37    40    47    48   0.30150 -1.0 2.0
   37    40    47    52   0.00000  1.0 1.0
   40    47    52    53   2.45000 -1.0 2.0
   40    47    52    54   1.49850  1.0 1.0
   40    47    52    54   1.53950 -1.0 2.0
   41    40   -38    33   0.00000  1.0 1.0
   41    40    47    48   0.00000  1.0 1.0
   41    40    47    52   0.00000  1.0 1.0
   38    33   -37    40   0.00000  1.0 1.0
   38    33    39    42   0.42700  1.0 1.0
   38    33    39    42  -0.70350 -1.0 2.0
   38    33    39    42  -0.43150  1.0 3.0
   38    33    39    44   0.09700  1.0 1.0
   38    33    39    44   0.15600 -1.0 2.0
   38    33    39    44  -0.50800  1.0 3.0
   38    40    47    48   0.30150 -1.0 2.0
   38    40    47    52   0.00000  1.0 1.0
   47    40   -38    33   0.01700  1.0 1.0
   47    40   -38    33  -0.23550 -1.0 2.0
   47    40   -38    33   0.21350  1.0 3.0
   47    52    54    55  -0.42300  1.0 1.0
   47    52    54    55  -0.07000 -1.0 2.0
   47    52    54    55   0.04150  1.0 3.0
   47    52    54    57  -0.43950  1.0 1.0
   47    52    54    57  -0.08100 -1.0 2.0
   47    52    54    57   0.03350  1.0 3.0
   47    52    54    59  -2.75650  1.0 1.0
   47    52    54    59  -1.18150 -1.0 2.0
   47    52    54    59   0.81900  1.0 3.0
   48    47    52    53   2.45000 -1.0 2.0
   48    47    52    54   3.04450 -1.0 2.0
   52    54    55    56   0.30150 -1.0 2.0
   52    54    55    60   0.00000  1.0 1.0
   52    54   -57    60   2.20050  1.0 1.0
   52    54   -57    60   0.63450 -1.0 2.0
   52    54   -57    60  -0.91300  1.0 3.0
   52    54    57    76   0.00000  1.0 1.0
   52    54    57    58   0.15000  1.0 3.0
   52    54    59    61  -2.37750  1.0 1.0
   52    54    59    61  -0.08150 -1.0 2.0
   52    54    59    61   0.59000  1.0 3.0
   53    52    54    55   0.00000  1.0 1.0
   53    52    54    57   0.00000  1.0 1.0
   53    52    54    59   0.00000  1.0 1.0
   54    55    60    65   3.00000 -1.0 2.0
   54    55   -60    57   3.00000 -1.0 2.0
   54    59    61    62   0.37050  1.0 3.0
   54    59    61    63   0.37050  1.0 3.0
   54    59    61    64   0.37050  1.0 3.0
   55    54   -57    60   3.00000 -1.0 2.0
   55    54    57    76   0.00000  1.0 1.0
   55    54    57    58   0.15000  1.0 3.0
   55    54    59    61  -1.11000  1.0 1.0
   55    54    59    61   0.50250 -1.0 2.0
   55    54    59    61   0.47450  1.0 3.0
   55    60    65    66   0.00000  1.0 1.0
   55    60    65    67   0.00000  1.0 1.0
   55    60   -57    54   0.00000  1.0 1.0
   55    60   -57    76   0.00000  1.0 1.0
   55    60   -57    58   0.00000  1.0 1.0
   56    55    60    65   3.00000 -1.0 2.0
   56    55    60    57   3.00000 -1.0 2.0
   60    65    66    70   7.00000 -1.0 2.0
   60    65    66    73   7.00000 -1.0 2.0
   60    65    67    68   1.91650 -1.0 2.0
   60    65    67    69   1.91650 -1.0 2.0
   65    60   -57    54   0.00000  1.0 1.0
   65    60    57    76   0.00000  1.0 1.0
   65    60    57    58   0.00000  1.0 1.0
   65    66    70    71   0.00000  1.0 1.0
   65    66    70    72   0.00000  1.0 1.0
   65    66   -70    76   0.42700  1.0 1.0
   65    66   -70    76  -0.70350 -1.0 2.0
   65    66   -70    76  -0.43150  1.0 3.0
   65    66    73    74   0.00000  1.0 1.0
   65    66    73    75   0.00000  1.0 1.0
   65    66    73    77   0.42700  1.0 1.0
   65    66    73    77  -0.70350 -1.0 2.0
   65    66    73    77  -0.43150  1.0 3.0
   66    65    67    68  -0.04000 -1.0 2.0
   66    65    67    68  -0.29050  1.0 3.0
   66    65    67    69  -0.04000 -1.0 2.0
   66    65    67    69  -0.29050  1.0 3.0
   66    70    76    57  -0.70200  1.0 1.0
   66    70    76    57  -0.14350 -1.0 2.0
   66    70    76    57   0.55200  1.0 3.0
   66    73    77    78   0.00000  1.0 1.0
   70    66    73    74   0.34800  1.0 3.0
   70    66    73    75   0.34800  1.0 3.0
   70    66    73    77   0.30250  1.0 1.0
   70    66    73    77  -0.14950 -1.0 2.0
   70    66    73    77   0.36900  1.0 3.0
   70    76    57    54   0.25150  1.0 1.0
   70    76    57    54  -1.17200 -1.0 2.0
   70    76    57    54   0.53050  1.0 3.0
   70    76   -57    60   0.01700  1.0 1.0
   70    76   -57    60  -0.23550 -1.0 2.0
   70    76   -57    60   0.21350  1.0 3.0
   70    76    57    58   0.00000  1.0 1.0
   71    70    76    57   0.32350  1.0 3.0
   72    70    76    57   0.32350  1.0 3.0
   57    54   -55    56  -0.11250  1.0 1.0
   57    54   -55    56   0.11400 -1.0 2.0
   57    54   -55    56  -0.28950  1.0 3.0
   57    54   -55    60   3.00000 -1.0 2.0
   57    54    59    61   0.06250  1.0 1.0
   57    54    59    61  -0.01100 -1.0 2.0
   57    54    59    61   0.28050  1.0 3.0
   57    60   -65    66   0.00000  1.0 1.0
   57    60    65    67   0.00000  1.0 1.0
   73    66    70    71   0.34800  1.0 3.0
   73    66    70    72   0.34800  1.0 3.0
   73    66    70    76   0.30250  1.0 1.0
   73    66    70    76  -0.14950 -1.0 2.0
   73    66    70    76   0.36900  1.0 3.0
   73    77    78    79   0.63150 -1.0 2.0
   73    77    78    82   0.63150 -1.0 2.0
   74    73    77    78   0.24000  1.0 3.0
   75    73    77    78   0.24000  1.0 3.0
   77    78    79    80   3.62500 -1.0 2.0
   77    78    82    81   3.62500 -1.0 2.0
   77    78    82    83   3.62500 -1.0 2.0
   78    79   -80    81   3.62500 -1.0 2.0
   78    82    83    84   0.00000  1.0 1.0
   78    82    83    85   0.00000  1.0 1.0
   78    82    83    86   0.00000  1.0 1.0
   79    78   -82    81   3.62500 -1.0 2.0
   79    78    82    83   3.62500 -1.0 2.0
   79    80   -81    82   3.62500 -1.0 2.0
   80    81   -82    78   3.62500 -1.0 2.0
   80    81    82    83   3.62500 -1.0 2.0
   81    82    83    84   0.00000  1.0 1.0
   81    82    83    85   0.00000  1.0 1.0
   81    82    83    86   0.00000  1.0 1.0
   82    78   -79    80   3.62500 -1.0 2.0
   67    65    66    70   7.00000 -1.0 2.0
   67    65    66    73   7.00000 -1.0 2.0
   59    54    55    56   0.30150 -1.0 2.0
   59    54    55    60   0.00000  1.0 1.0
   59    54   -57    60   1.12100  1.0 1.0
   59    54   -57    60  -0.16500 -1.0 2.0
   59    54    57    76   0.00000  1.0 1.0
   59    54    57    58   0.15000  1.0 3.0
   39    33    37    40  -0.70200  1.0 1.0
   39    33    37    40  -0.14350 -1.0 2.0
   39    33    37    40   0.55200  1.0 3.0
   39    33   -38    40  -0.70200  1.0 1.0
   39    33   -38    40  -0.14350 -1.0 2.0
   39    33   -38    40   0.55200  1.0 3.0
   39    42    49    50   1.00000 -1.0 2.0
   39    42    49    51   1.00000 -1.0 2.0
   42    39    44    45  -0.04000 -1.0 2.0
   42    39    44    45  -0.29050  1.0 3.0
   42    39    44    46  -0.04000 -1.0 2.0
   42    39    44    46  -0.29050  1.0 3.0
   43    42    49    50   1.00000 -1.0 2.0
   43    42    49    51   1.00000 -1.0 2.0
   44    39    42    43   7.00000 -1.0 2.0
   44    39    42    49   7.00000 -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
   40    52    47    48  10.50000 -1.0 2.0
   53    47    52    54   1.00000 -1.0 2.0
   54    60    55    56  10.50000 -1.0 2.0
   57    55    60    65   1.00000 -1.0 2.0
   60    67    65    66   1.10000 -1.0 2.0
   70    73    66    65   1.10000 -1.0 2.0
   79    82    78    77   4.00000 -1.0 2.0
   81    83    82    78   4.00000 -1.0 2.0
   68    65    67    69  10.50000 -1.0 2.0
   33    44    39    42  15.00000 -1.0 2.0
   49    43    42    39  15.00000 -1.0 2.0
   51    42    49    50   1.00000 -1.0 2.0
   45    39    44    46  10.50000 -1.0 2.0
END
