* LIGAND DATABASE FILE (OPLS2005)
*
001      84    88    162    260     474
    1     0 S   NP   _N1_     1    29.32534    93.83748   -24.40232
    2     1 S   H    _HN1     2     1.02784   106.84291  -109.86206
    3     1 S   H    _H1_     3     1.02956    91.24028    -0.29074
    4     1 S   H    _H2_     4     1.02840    17.58561   154.11472
    5     1 S   CT   _CA1     5     1.50097   125.12147   115.96229
    6     5 S   HC   _HA1     6     1.09567   105.27118    70.77340
    7     5 S   CO3  _C1_     7     1.53808   112.36466   -49.59453
    8     7 S   O2Z  _O11     8     1.26370   115.01433   -44.47390
    9     7 S   O2Z  _O12     9     1.26224   114.92330   134.77851
   10     5 S   CT   _CB1    10     1.53072   107.46216  -171.17860
   11    10 S   HC   HB11    11     1.09833   109.55360   -49.88912
   12    10 S   HC   HB12    12     1.09761   110.29752    66.58900
   13    10 S   CT   _CG1    13     1.53021   112.65258  -170.82872
   14    13 S   HC   HG11    14     1.09580   110.69530   -61.69082
   15    13 S   HC   HG12    15     1.09644   109.81249    57.59396
   16    13 S   C    _CD1    16     1.51740   112.14880   178.39697
   17    16 S   O    _OE1    17     1.22740   123.18321     7.62838
   18    16 S   N    _N2_    18     1.38659   111.82495  -173.09652
   19    18 S   H    _HN2    19     1.01575   119.08464     3.46385
   20    18 S   CT1  _CA2    20     1.46095   123.31844  -178.74290
   21    20 S   HC   _HA2    21     1.09562   109.21676     4.91769
   22    20 S   C    _C2_    22     1.53531   109.27934  -110.32835
   23    22 S   O    _O2_    23     1.23063   121.99491  -146.01832
   24    20 S   CT   _CB2    32     1.53402   111.70236   126.94609
   25    24 S   HC   HB21    33     1.09667   109.57819    65.82528
   26    24 S   HC   HB22    34     1.09568   110.67889  -177.26019
   27    22 S   N    _N3_    24     1.38426   113.74225    41.48219
   28    27 S   H    _HN3    25     1.01457   119.10140    -0.32385
   29    24 S   S    _SG2    35     1.83012   115.27407   -53.87833
   30    27 S   CT   _CA3    26     1.45466   123.46692   174.93020
   31    30 S   HC   HA31    27     1.09518   109.33344    23.17158
   32    30 S   HC   HA32    28     1.09498   107.10598   140.20692
   33    29 S   CT   _C22    36     1.84087   100.55424   -58.95218
   34    33 S   HC   _H3_    37     1.09255   106.74348    64.16252
   35    30 S   CO3  _C3_    29     1.52929   113.01408  -100.35797
   36    35 S   O2Z  _O31    30     1.26411   115.36818   -45.03859
   37    35 S   O2Z  _O32    31     1.26347   115.00785   135.87088
   38    33 S   CT   _C21    38     1.54162   110.20997  -176.11930
   39    38 S   HC   _H42    39     1.10027   108.05057    57.58241
   40    38 S   CT   _C19    40     1.54944   111.47957   175.85546
   41    40 S   HC   _H40    41     1.09904   109.35207    72.19989
   42    38 S   CO4  _C14    78     1.52220   111.91006   -60.57986
   43    42 S   O    _O24    79     1.22516   123.23337   124.59819
   44    40 S   CM   _C13    42     1.51516   110.57446   -45.27769
   45    40 S   CT   _C16    68     1.55066   110.47338  -169.55200
   46    45 S   HC   _H35    69     1.09980   109.57635    45.85606
   47    45 S   HC   _H36    70     1.09736   109.40994   -70.38688
   48    42 S   OS   _O26    80     1.36294   111.08090   -56.37668
   49    44 S   CM   _C12    43     1.34300   120.49777  -138.02123
   50    49 S   HC   _H32    44     1.08501   121.42135   178.54505
   51    44 S   CT   _C20    71     1.50509   117.13508    42.28624
   52    51 S   HC   _H41    72     1.09700   109.30179  -161.50909
   53    48 S   CT   _C24    81     1.43056   115.42889  -179.67857
   54    53 S   HC   _H47    82     1.09279   108.01349   171.91374
   55    53 S   HC   _H48    83     1.09437   110.78719    53.29277
   56    53 S   HC   _H49    84     1.09385   109.86836   -69.43312
   57    49 S   NE   _N23    45     1.38182   124.73494    -3.25269
   58    33 S   OS   _O25    73     1.42865   109.64185   -54.92242
   59    51 S   CT   _C23    74     1.52838   112.79269    79.63220
   60    59 S   HC   _H44    75     1.09481   112.38239   -56.32461
   61    59 S   HC   _H45    76     1.09527   110.31364  -175.49672
   62    59 S   HC   _H46    77     1.09512   110.92248    64.19601
   63    57 S   CT   _C17    46     1.47647   122.41269  -178.23309
   64    63 S   HC   _H37    47     1.09754   108.51273   101.93959
   65    63 S   HC   _H38    48     1.09668   111.00234   -15.46332
   66    63 S   CT   _C15    49     1.54259   111.46429  -136.66833
   67    66 S   HC   _H33    50     1.09539   109.51897  -171.98839
   68    66 S   HC   _H34    51     1.09685   109.54414    70.02941
   69    66 S   C5B  _C9_    52     1.48889   110.49645   -49.72700
   70    69 S   C56B _C8_    53     1.42078   131.40806  -155.70220
   71    69 S   C5A  _C11    65     1.37804   120.98882    24.63176
   72    70 S   CA   _C6_    54     1.40925   134.47500    -0.22555
   73    72 S   HA   _H30    55     1.08617   120.73175    -0.13848
   74    57 S   CT   _C18    66     1.48886   119.45135    -9.95276
   75    74 S   HC   _H39    67     1.09848   107.89581   -79.70709
   76    72 S   CA   _C4_    56     1.39952   119.29162   179.88809
   77    76 S   HA   _H28    57     1.08688   119.52103   179.97202
   78    76 S   CA   _C5_    58     1.39323   120.76616    -0.03956
   79    78 S   HA   _H29    59     1.08716   119.55485  -179.97202
   80    78 S   CA   _C7_    60     1.39783   121.04924    -0.02798
   81    80 S   HA   _H31    61     1.08494   120.90434  -179.96574
   82    70 S   C56A _C10    62     1.39976   106.81772   179.62832
   83    82 S   NA   _N22    63     1.37954   107.49729    -0.02798
   84    83 S   H    _H50    64     1.01085   124.81162  -179.71745
  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   8   5   4   3
  14   6   2   1   1  15   8  18   8   9   2  15  11   5   4   4
  13   4   7   5   3   2   1   1  11   4   3   2   1   1  10   6
   5   9   4   3  11  12   7   8   4   4   1   6   3   5   3   4
   2   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    58    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    51    58    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    44    45    51    52    58    59    42    43    48  
   38    39    40    51    58    42  
   36    37  
   37  
    0  
   39    40    41    44    49    74    45    46    47    51    58    42    43    48    53  
   40    41    44    45    58    42    43    48  
   41    44    49    50    57    71    74    75    45    46    47    51    52    58    59    42    43    48  
   44    49    74    45    46    47    51    42  
   43    48    53    54    55    56    44    45    58  
   48    53  
   49    50    57    63    74    45    46    47    51    52    58    59    60    61    62  
   46    47    51    49    57    63    69    71    74    75    83  
   47    57    71    74    75  
   57    71    74    75  
   53    54    55    56  
   50    57    63    64    65    66    71    74    75    51    52    58    59  
   57    63    74    51  
   52    58    59    60    61    62    57  
   58    59    60    61    62  
   54    55    56  
   55    56  
   56  
    0  
   63    64    65    66    67    68    69    83    71    74    75  
   59    60    61    62  
   60    61    62  
   61    62  
   62  
    0  
   64    65    66    67    68    69    70    71    74    75  
   65    66    67    68    69    74  
   66    67    68    69    74  
   67    68    69    70    72    82    83    71    74  
   68    69    70    71  
   69    70    71  
   70    72    73    76    80    82    83    84    71    74    75  
   72    73    76    77    78    80    81    82    83    84    71    74  
   74    75    72    80    82    83    84  
   73    76    77    78    79    80    82    83  
   76    77    78    82  
   75    82    83    84  
   83  
   77    78    79    80    81    82  
   78    79    80  
   79    80    81    82    83  
   80    81    82  
   81    82    83    84  
   82    83  
   83    84  
   84  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.316400   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   0.318900   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   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   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   44   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   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   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   49   3.5500   0.0760  -0.097000   2.0020   1.7750   0.023028004  -0.852763146
   50   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660   0.160000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   55   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   56   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   57   3.2500   0.1700  -0.488600   1.9050   1.6860   0.051222218  -2.220205820
   58   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   59   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.115300   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660  -0.064100   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5500   0.0700  -0.174900   2.5000   1.7750   0.001000000  -0.843144165
   70   3.5500   0.0700   0.123300   2.5000   1.7750   0.001000000  -0.843144165
   71   3.5500   0.0700  -0.029300   2.5000   1.7750   0.001000000  -0.843144165
   72   3.5500   0.0700  -0.224300   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.169900   1.3810   1.2100   0.030040813   0.268726247
   74   3.5000   0.0660   0.290300   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5500   0.0700  -0.222200   2.0020   1.7750   0.001000000  -0.843144165
   77   2.4200   0.0300   0.148900   1.3810   1.2100   0.030040813   0.268726247
   78   3.5500   0.0700  -0.088800   2.0020   1.7750   0.001000000  -0.843144165
   79   2.4200   0.0300   0.135900   1.3810   1.2100   0.030040813   0.268726247
   80   3.5500   0.0700  -0.354100   2.5000   1.7750   0.001000000  -0.843144165
   81   2.4200   0.0300   0.179600   1.3810   1.2100   0.030040813   0.268726247
   82   3.5500   0.0700   0.286000   2.5000   1.7750   0.001000000  -0.843144165
   83   3.2500   0.1700  -0.478600   1.8650   1.6500   0.001000000  -0.511443539
   84   0.5000   0.0300   0.357700   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   268.000  1.529
   33    58   320.000  1.410
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   317.000  1.522
   40    41   340.000  1.090
   40    44   317.000  1.510
   40    45   268.000  1.529
   44    49   549.000  1.340
   44    51   317.000  1.510
   49    50   340.000  1.080
   49    57   425.000  1.378
   57    63   382.000  1.448
   57    74   382.000  1.448
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   295.000  1.494
   69    70   380.000  1.440
   69    71   520.000  1.370
   70    72   469.000  1.404
   70    82   447.000  1.419
   72    73   367.000  1.080
   72    76   469.000  1.400
   76    77   367.000  1.080
   76    78   469.000  1.400
   78    79   367.000  1.080
   78    80   469.000  1.400
   80    81   367.000  1.080
   80    82   469.000  1.400
   82    83   428.000  1.380
   83    84   434.000  1.010
   83    71   427.000  1.381
   71    74   295.000  1.489
   74    75   340.000  1.090
   74    45   268.000  1.529
   45    46   340.000  1.090
   45    47   340.000  1.090
   51    52   340.000  1.090
   51    58   320.000  1.410
   51    59   268.000  1.529
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    62   340.000  1.090
   42    43   570.000  1.229
   42    48   214.000  1.327
   48    53   320.000  1.410
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    56   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    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  111.63000
   29    33    58    85.00000  114.68000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    63.00000  111.10000
   33    58    51    60.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    44    70.00000  112.02700
   38    40    45    58.35000  112.70000
   38    42    43    80.00000  120.40000
   38    42    48    81.00000  111.40000
   40    38    39    37.50000  110.70000
   40    44    49    70.00000  124.00000
   40    44    51    65.00000  117.92700
   40    45    74    58.35000  112.70000
   40    45    46    37.50000  110.70000
   40    45    47    37.50000  110.70000
   44    40    41    35.00000  109.50000
   44    49    50    35.00000  120.00000
   44    49    57    70.00000  124.03900
   44    51    52    35.00000  109.50000
   44    51    58    85.00000  110.90400
   44    51    59    70.00000  112.02700
   49    57    63    50.00000  121.00000
   49    57    74    50.00000  121.00000
   57    49    50    50.00000  112.30800
   57    63    64    35.00000  109.50000
   57    63    65    35.00000  109.50000
   57    63    66    80.00000  111.61500
   57    74    71    75.00000  112.06000
   57    74    75    35.00000  109.50000
   57    74    45    80.00000  111.61500
   63    66    67    37.50000  110.70000
   63    66    68    37.50000  110.70000
   63    66    69    70.00000  112.62400
   65    63    64    33.00000  107.80000
   66    63    64    37.50000  110.70000
   66    63    65    37.50000  110.70000
   66    69    70    55.00000  128.73000
   66    69    71    55.00000  127.77900
   68    66    67    33.00000  107.80000
   69    66    67    45.00000  111.11700
   69    66    68    45.00000  111.11700
   69    70    72    50.00000  134.85500
   69    70    82    80.00000  107.43600
   69    71    83    70.00000  106.30000
   69    71    74    55.00000  130.44200
   70    72    73    35.00000  120.00000
   70    72    76    63.00000  120.00000
   70    82    80    85.00000  122.70000
   70    82    83    70.00000  104.40000
   72    76    77    35.00000  120.00000
   72    76    78    63.00000  120.00000
   76    72    73    35.00000  120.00000
   76    78    79    35.00000  120.00000
   76    78    80    63.00000  120.00000
   78    76    77    35.00000  120.00000
   78    80    81    35.00000  120.00000
   78    80    82    85.00000  120.00000
   80    78    79    35.00000  120.00000
   80    82    83    70.00000  132.80000
   82    70    72    85.00000  116.20000
   82    80    81    35.00000  120.00000
   82    83    84    35.00000  123.10000
   82    83    71    90.00000  107.14200
   83    71    74    65.00000  122.56900
   71    69    70    80.00000  105.82900
   71    83    84    35.00000  120.00000
   71    74    75    45.00000  110.47400
   71    74    45    70.00000  113.44400
   74    57    63    50.00000  115.00000
   74    45    46    37.50000  110.70000
   74    45    47    37.50000  110.70000
   45    40    41    37.50000  110.70000
   45    40    44    70.00000  112.02700
   45    74    75    37.50000  110.70000
   47    45    46    33.00000  107.80000
   51    44    49    70.00000  124.00000
   51    59    60    37.50000  110.70000
   51    59    61    37.50000  110.70000
   51    59    62    37.50000  110.70000
   58    33    34    35.00000  109.50000
   58    33    38    50.00000  109.50000
   58    51    52    35.00000  109.50000
   59    51    52    37.50000  110.70000
   59    51    58    50.00000  109.50000
   61    59    60    33.00000  107.80000
   62    59    60    33.00000  107.80000
   62    59    61    33.00000  107.80000
   42    38    39    35.00000  109.50000
   42    38    40    63.00000  111.10000
   42    48    53    83.00000  116.90000
   48    42    43    83.00000  123.40000
   48    53    54    35.00000  109.50000
   48    53    55    35.00000  109.50000
   48    53    56    35.00000  109.50000
   55    53    54    33.00000  107.80000
   56    53    54    33.00000  107.80000
   56    53    55    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    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   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    58   0.13850  1.0 1.0
   24    29    33    58  -1.34450 -1.0 2.0
   24    29    33    58   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    39   0.15000  1.0 3.0
   29    33    38    40   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    58    51   0.14700  1.0 1.0
   29    33    58    51  -1.16150 -1.0 2.0
   29    33    58    51   0.48700  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    44   0.34400  1.0 1.0
   33    38    40    44   0.09450 -1.0 2.0
   33    38    40    44   0.11100  1.0 3.0
   33    38    40    45   0.56750  1.0 1.0
   33    38    40    45  -0.07550 -1.0 2.0
   33    38    40    45   0.20000  1.0 3.0
   33    38    42    43   0.30150 -1.0 2.0
   33    38    42    48   0.36750  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42  -0.11250  1.0 3.0
   34    33    58    51   0.37050  1.0 3.0
   38    33    58    51   0.06250  1.0 1.0
   38    33    58    51  -0.01100 -1.0 2.0
   38    33    58    51   0.28050  1.0 3.0
   38    40    44    49   0.09850  1.0 1.0
   38    40    44    49   0.15250 -1.0 2.0
   38    40    44    49  -0.50650  1.0 3.0
   38    40   -44    51   0.46850  1.0 1.0
   38    40   -44    51   0.08550 -1.0 2.0
   38    40   -44    51   0.09800  1.0 3.0
   38    40    45    74   0.56750  1.0 1.0
   38    40    45    74  -0.07550 -1.0 2.0
   38    40    45    74   0.20000  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    42    48    53   1.63150  1.0 1.0
   38    42    48    53   2.92000 -1.0 2.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    44   0.15000  1.0 3.0
   39    38    40    45   0.15000  1.0 3.0
   39    38    42    43   0.00000  1.0 1.0
   39    38    42    48   0.00000  1.0 1.0
   40    38    42    43   0.30150 -1.0 2.0
   40    38    42    48   0.36750  1.0 3.0
   40    44    49    50   7.00000 -1.0 2.0
   40    44    49    57   7.00000 -1.0 2.0
   40    44    51    52   0.34800  1.0 3.0
   40    44    51    58   0.09700  1.0 1.0
   40    44    51    58   0.15600 -1.0 2.0
   40    44    51    58  -0.50800  1.0 3.0
   40    44    51    59   0.46850  1.0 1.0
   40    44    51    59   0.08550 -1.0 2.0
   40    44    51    59   0.09800  1.0 3.0
   41    40    44    49   0.00000  1.0 1.0
   41    40    44    51   0.34800  1.0 3.0
   41    40    45    74   0.15000  1.0 3.0
   41    40    45    46   0.15000  1.0 3.0
   41    40    45    47   0.15000  1.0 3.0
   44    40    45    74   0.34400  1.0 1.0
   44    40    45    74   0.09450 -1.0 2.0
   44    40    45    74   0.11100  1.0 3.0
   44    40    45    46   0.15000  1.0 3.0
   44    40    45    47   0.15000  1.0 3.0
   44    49    57    63  -0.54700  1.0 1.0
   44    49    57    63   1.23000 -1.0 2.0
   44    49   -57    74  -0.54700  1.0 1.0
   44    49   -57    74   1.23000 -1.0 2.0
   44    51   -58    33  -0.77900  1.0 1.0
   44    51   -58    33  -0.36900 -1.0 2.0
   44    51   -58    33   0.40400  1.0 3.0
   44    51    59    60   0.15000  1.0 3.0
   44    51    59    61   0.15000  1.0 3.0
   44    51    59    62   0.15000  1.0 3.0
   49    44    51    52   0.00000  1.0 1.0
   49    44    51    58   0.39000  1.0 1.0
   49    44    51    58  -0.05800 -1.0 2.0
   49    44    51    58  -0.55150  1.0 3.0
   49    44    51    59   0.09850  1.0 1.0
   49    44    51    59   0.15250 -1.0 2.0
   49    44    51    59  -0.50650  1.0 3.0
   49    57    63    64   0.00000  1.0 1.0
   49    57    63    65   0.00000  1.0 1.0
   49    57    63    66   0.25450  1.0 1.0
   49    57    63    66  -0.61700 -1.0 2.0
   49    57    63    66  -0.23550  1.0 3.0
   49    57    74    71  -0.12500  1.0 1.0
   49    57    74    71  -0.12500 -1.0 2.0
   49    57    74    71   0.25000  1.0 3.0
   49    57    74    75   0.00000  1.0 1.0
   49    57    74    45   0.25450  1.0 1.0
   49    57    74    45  -0.61700 -1.0 2.0
   49    57    74    45  -0.23550  1.0 3.0
   50    49    57    63   0.00000  1.0 1.0
   50    49    57    74   0.00000  1.0 1.0
   57    63    66    67   0.22950  1.0 3.0
   57    63    66    68   0.22950  1.0 3.0
   57    63    66    69   0.08550  1.0 1.0
   57    63    66    69   1.07500 -1.0 2.0
   57    63    66    69  -0.10950  1.0 3.0
   57    74   -45    40   1.26750  1.0 1.0
   57    74   -45    40  -0.00950 -1.0 2.0
   57    74   -45    40   0.30600  1.0 3.0
   57    74    45    46   0.22950  1.0 3.0
   57    74    45    47   0.22950  1.0 3.0
   63    57    74    71   0.00000  1.0 1.0
   63    57    74    75   0.00000  1.0 1.0
   63    57    74    45   0.00000  1.0 1.0
   63    66    69    70   0.04150 -1.0 2.0
   63    66   -69    71   0.04150 -1.0 2.0
   64    63    66    67   0.15000  1.0 3.0
   64    63    66    68   0.15000  1.0 3.0
   64    63    66    69   0.43200  1.0 3.0
   65    63    66    67   0.15000  1.0 3.0
   65    63    66    68   0.15000  1.0 3.0
   65    63    66    69   0.43200  1.0 3.0
   66    69    70    72   3.62500 -1.0 2.0
   66    69    70    82   3.62500 -1.0 2.0
   66    69    71    83   3.62500 -1.0 2.0
   66    69    71    74   3.62500 -1.0 2.0
   67    66    69    70   0.00000  1.0 1.0
   67    66    69    71   0.00000  1.0 1.0
   68    66    69    70   0.00000  1.0 1.0
   68    66    69    71   0.00000  1.0 1.0
   69    70    72    73   3.62500 -1.0 2.0
   69    70    72    76   3.62500 -1.0 2.0
   69    70    82    80   3.00000 -1.0 2.0
   69    70   -82    83   3.00000 -1.0 2.0
   69    71   -74    57  -0.06000  1.0 1.0
   69    71   -74    57   0.30500 -1.0 2.0
   69    71   -74    57   0.09200  1.0 3.0
   69    71    74    75   0.00000  1.0 1.0
   69    71    74    45   0.04150 -1.0 2.0
   70    69   -71    83   3.62500 -1.0 2.0
   70    69    71    74   3.62500 -1.0 2.0
   70    72    76    77   3.62500 -1.0 2.0
   70    72    76    78   3.62500 -1.0 2.0
   70    82    83    84   1.52500 -1.0 2.0
   70    82   -83    71   3.62500 -1.0 2.0
   72    70    82    80   3.00000 -1.0 2.0
   72    70    82    83   3.00000 -1.0 2.0
   72    76    78    79   3.62500 -1.0 2.0
   72    76   -78    80   3.62500 -1.0 2.0
   73    72    76    77   3.62500 -1.0 2.0
   73    72    76    78   3.62500 -1.0 2.0
   76    78    80    81   3.62500 -1.0 2.0
   76    78    80    82   3.62500 -1.0 2.0
   77    76    78    79   3.62500 -1.0 2.0
   77    76    78    80   3.62500 -1.0 2.0
   78    80   -82    70   3.62500 -1.0 2.0
   78    80    82    83   3.62500 -1.0 2.0
   79    78    80    81   3.62500 -1.0 2.0
   79    78    80    82   3.62500 -1.0 2.0
   80    82    83    84   1.52500 -1.0 2.0
   80    82    83    71   3.62500 -1.0 2.0
   81    80    82    70   3.62500 -1.0 2.0
   81    80    82    83   3.62500 -1.0 2.0
   82    70    72    73   3.50000 -1.0 2.0
   82    70   -72    76   3.50000 -1.0 2.0
   82    83   -71    69   3.62500 -1.0 2.0
   82    83    71    74   3.62500 -1.0 2.0
   83    71    74    57   0.04300 -1.0 2.0
   83    71    74    75   0.00000  1.0 1.0
   83    71    74    45   0.39850  1.0 1.0
   83    71    74    45   0.06450 -1.0 2.0
   83    71    74    45   0.32400  1.0 3.0
   84    83    71    69   1.40000 -1.0 2.0
   84    83    71    74   2.00000 -1.0 2.0
   71    69    70    72   3.62500 -1.0 2.0
   71    69   -70    82   3.50000 -1.0 2.0
   71    74    45    40  -0.03700  1.0 1.0
   71    74    45    40   0.37200 -1.0 2.0
   71    74    45    40  -0.47300  1.0 3.0
   71    74    45    46   0.43200  1.0 3.0
   71    74    45    47   0.43200  1.0 3.0
   74    57    63    64   0.00000  1.0 1.0
   74    57    63    65   0.00000  1.0 1.0
   74    57   -63    66   0.00000  1.0 1.0
   75    74    45    40   0.15000  1.0 3.0
   75    74    45    46   0.15000  1.0 3.0
   75    74    45    47   0.15000  1.0 3.0
   45    40   -44    49   0.09850  1.0 1.0
   45    40   -44    49   0.15250 -1.0 2.0
   45    40   -44    49  -0.50650  1.0 3.0
   45    40    44    51   0.46850  1.0 1.0
   45    40    44    51   0.08550 -1.0 2.0
   45    40    44    51   0.09800  1.0 3.0
   51    44    49    50   7.00000 -1.0 2.0
   51    44    49    57   7.00000 -1.0 2.0
   52    51    58    33   0.37050  1.0 3.0
   52    51    59    60   0.15000  1.0 3.0
   52    51    59    61   0.15000  1.0 3.0
   52    51    59    62   0.15000  1.0 3.0
   58    33    38    39   0.23400  1.0 3.0
   58    33   -38    40   0.62750  1.0 1.0
   58    33   -38    40  -0.30950 -1.0 2.0
   58    33   -38    40   0.27300  1.0 3.0
   58    33    38    42  -0.09450  1.0 1.0
   58    33    38    42  -1.12950 -1.0 2.0
   58    33    38    42   0.54000  1.0 3.0
   58    51    59    60   0.23400  1.0 3.0
   58    51    59    61   0.23400  1.0 3.0
   58    51    59    62   0.23400  1.0 3.0
   59    51    58    33   0.06250  1.0 1.0
   59    51    58    33  -0.01100 -1.0 2.0
   59    51    58    33   0.28050  1.0 3.0
   42    38    40    41  -0.11250  1.0 3.0
   42    38    40    44  -0.98800  1.0 1.0
   42    38    40    44   0.48800 -1.0 2.0
   42    38    40    44   0.76800  1.0 3.0
   42    38    40    45  -0.95700  1.0 1.0
   42    38    40    45  -0.18200 -1.0 2.0
   42    38    40    45   0.29450  1.0 3.0
   42    48    53    54   0.08050  1.0 3.0
   42    48    53    55   0.08050  1.0 3.0
   42    48    53    56   0.08050  1.0 3.0
   43    42    48    53   3.00000 -1.0 2.0
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
   40    51    44    49   1.10000 -1.0 2.0
   57    50    49    44   1.10000 -1.0 2.0
   74    49    57    63   1.00000 -1.0 2.0
   70    71    69    66   4.00000 -1.0 2.0
   72    82    70    69   4.00000 -1.0 2.0
   76    73    72    70   1.10000 -1.0 2.0
   78    77    76    72   1.10000 -1.0 2.0
   80    79    78    76   1.10000 -1.0 2.0
   82    81    80    78   1.10000 -1.0 2.0
   80    83    82    70   4.00000 -1.0 2.0
   84    82    83    71   1.00000 -1.0 2.0
   83    74    71    69   4.00000 -1.0 2.0
   38    48    42    43  10.50000 -1.0 2.0
END
