* LIGAND DATABASE FILE (OPLS2005)
*
001      80    82    154    242     458
    1     0 S   NP   _N1_     1    29.70447    92.39975   -25.15454
    2     1 S   H    _HN1     2     1.02946    94.81718     6.52300
    3     1 S   H    _H1_     3     1.02833    12.61879   173.29952
    4     1 S   H    _H2_     4     1.02788   110.16332  -105.05021
    5     1 S   CT   _CA1     5     1.50098   119.20420   123.19263
    6     5 S   HC   _HA1     6     1.09565   105.25873    69.65288
    7     5 S   CO3  _C1_     7     1.53806   112.35754   -50.77227
    8     7 S   O2Z  _O11     8     1.26386   114.99691   -44.70802
    9     7 S   O2Z  _O12     9     1.26230   114.94177   134.47344
   10     5 S   CT   _CB1    10     1.53055   107.44044  -172.24086
   11    10 S   HC   HB11    11     1.09830   109.55156   -48.86134
   12    10 S   HC   HB12    12     1.09787   110.33551    67.77287
   13    10 S   CT   _CG1    13     1.53008   112.59346  -169.86550
   14    13 S   HC   HG11    14     1.09581   110.64237   -62.96638
   15    13 S   HC   HG12    15     1.09655   109.86012    56.33242
   16    13 S   C    _CD1    16     1.51750   112.10000   176.87313
   17    16 S   O    _OE1    17     1.22750   123.19951     5.32686
   18    16 S   N    _N2_    18     1.38691   111.78138  -175.05684
   19    18 S   H    _HN2    19     1.01584   119.07335     2.43622
   20    18 S   CT1  _CA2    20     1.46084   123.22382   179.40062
   21    20 S   HC   _HA2    21     1.09588   109.21083     1.98534
   22    20 S   C    _C2_    22     1.53529   109.23116  -113.11855
   23    22 S   O    _O2_    23     1.23074   122.09973  -150.87592
   24    20 S   CT   _CB2    32     1.53432   111.90287   124.13263
   25    24 S   HC   HB21    33     1.09657   109.59652    66.39353
   26    24 S   HC   HB22    34     1.09580   110.67133  -176.45193
   27    22 S   N    _N3_    24     1.38276   113.83108    36.65081
   28    27 S   H    _HN3    25     1.01587   119.58454    -3.62655
   29    24 S   S    _SG2    35     1.82917   115.08669   -53.41135
   30    27 S   CT   _CA3    26     1.45285   123.20318   176.96152
   31    30 S   HC   HA31    27     1.09550   107.53728   -63.77204
   32    30 S   HC   HA32    28     1.09556   107.95264    52.65947
   33    29 S   CT   _C20    36     1.82548   100.11717   -62.99842
   34    33 S   HC   _H3_    37     1.09516   108.68744   -57.87483
   35    33 S   HC   _H4_    38     1.09155   108.02340    59.73546
   36    30 S   CO3  _C3_    29     1.52954   114.08248   174.62918
   37    36 S   O2Z  _O31    30     1.26375   116.06000    -0.81132
   38    36 S   O2Z  _O32    31     1.26426   114.41447   179.24983
   39    33 S   CT   _C12    39     1.52877   110.57687   179.88809
   40    39 S   HC   _H31    40     1.09770   112.26037   -37.89163
   41    39 S   CO4  _C6_    41     1.51331   113.05703    84.81123
   42    41 S   O    _O18    42     1.22078   126.46976   -40.76744
   43    41 S   OS   _O20    43     1.36944   109.59012   140.25173
   44    43 S   CT   _C10    44     1.43628   109.40145     3.78620
   45    44 S   HC   _H29    45     1.09767   106.76017    92.42179
   46    44 S   CM   _C4_    46     1.49459   109.63562  -149.10906
   47    46 S   HC   _H24    47     1.08869   115.74408    -6.53003
   48    39 S   CT   _C13    56     1.53157   112.11403  -162.18965
   49    48 S   HC   _H32    57     1.10040   108.76190   -39.33952
   50    46 S   CM   _C5_    48     1.34796   125.45065   175.28881
   51    50 S   CT   _C11    49     1.52488   122.39731     0.88426
   52    51 S   HC   _H30    50     1.10152   106.14886    62.94312
   53    50 S   CT   _C17    77     1.50736   118.31817   176.46720
   54    53 S   HC   _H35    78     1.09339   110.80142   112.53056
   55    53 S   HC   _H36    79     1.09598   112.20274    -6.75955
   56    53 S   HC   _H37    80     1.09430   110.85354  -125.83758
   57    51 S   CT   _C14    51     1.55445   116.34152   -57.50676
   58    57 S   HC   _H33    52     1.10068   108.00700   -46.21345
   59    57 S   CT   _C8_    53     1.53668   114.67784    72.83349
   60    59 S   HC   _H25    54     1.09577   108.38897   174.27074
   61    59 S   HC   _H26    55     1.09695   110.17959    57.72064
   62    57 S   CT   _C16    58     1.56572   104.60363  -161.30654
   63    62 S   CT   _C9_    59     1.54194   105.83294     7.87649
   64    63 S   HC   _H27    60     1.09694   110.61535   -96.53111
   65    63 S   HC   _H28    61     1.09476   111.90329   142.06177
   66    62 S   CT   _C19    71     1.52834   117.18738  -115.74812
   67    66 S   HC   _H41    72     1.09485   111.32074   -64.96282
   68    66 S   HC   _H42    73     1.09662   110.48939   177.76157
   69    66 S   HC   _H43    74     1.09427   112.03241    57.52211
   70    62 S   OH   _O21    75     1.43346   107.12176   123.81773
   71    70 S   HO   _H46    76     0.97243   108.10981  -175.69029
   72    51 S   CT   _C15    62     1.54608   117.00689  -178.53794
   73    72 S   HC   _H34    63     1.09604   111.78229   -66.29699
   74    72 S   OS   _O22    64     1.44084   110.77086    57.92038
   75    74 S   CO4  _C7_    65     1.36248   116.92203  -164.29581
   76    75 S   O    _O19    66     1.22313   126.37537     0.22468
   77    75 S   CT   _C18    67     1.49815   109.46571  -179.73166
   78    77 S   HC   _H38    68     1.09291   109.82211   -61.01751
   79    77 S   HC   _H39    69     1.09375   109.36833   179.92338
   80    77 S   HC   _H40    70     1.09293   109.80748    60.87334
  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
  11   5   4   2   1   1  13   7   8   3   8  12   6  13   4   9
   4  14  20   9   5   2   1   1  17   8   7   2   1  12  12   6
   5   6   3   2   1   2   1   5   2   6   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    48  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    44    59    48    49  
   35    39    40    41    48  
   39    40    41    48  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    57    59    60    61    48    49  
   41    42    43    44    59    48    49  
   42    43    44    45    46    59    48    49  
   43    44    48  
   44    45    46    47    50    59    48    49  
   45    46    47    50    51    57    59    60    61    48    49    53  
   46    47    50    59    48    49  
   47    50    51    52    57    59    48    49    72    53    54    55    56  
   50    51    48    53  
   49    62    50    51    57    58    59    60    61  
   57    59    60    61  
   51    52    57    58    59    62    63    72    73    74    53    54    55    56  
   52    57    58    59    60    61    62    63    64    65    72    73    74    75    66    70    53    54    55    56  
   57    58    59    62    63    72    73    74    53  
   54    55    56    57    72  
   55    56  
   56  
    0  
   58    59    60    61    62    63    64    65    72    73    74    66    67    68    69    70    71  
   59    60    61    62    63    72    66    70  
   60    61    62    63    72    66    70  
   61    62  
   62  
   63    64    65    72    73    74    66    67    68    69    70    71  
   64    65    72    73    74    75    66    67    68    69    70    71  
   65    72    73    74    66    70  
   72    73    74    66    70  
   67    68    69    70    71    72  
   68    69    70  
   69    70  
   70  
   71    72  
    0  
   73    74    75    76    77  
   74    75  
   75    76    77    78    79    80  
   76    77    78    79    80  
   77    78    79    80  
   78    79    80  
   79    80  
   80  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   44   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   46   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   47   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   51   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.120000   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   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   63   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   71   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   72   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   74   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   75   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   76   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   79   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   80   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    36   317.000  1.522
   36    37   656.000  1.250
   36    38   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   317.000  1.522
   39    48   268.000  1.529
   41    42   570.000  1.229
   41    43   214.000  1.327
   43    44   320.000  1.410
   44    45   340.000  1.090
   44    46   317.000  1.510
   44    48   268.000  1.529
   46    47   340.000  1.080
   46    50   549.000  1.340
   50    51   317.000  1.510
   50    53   317.000  1.510
   51    52   340.000  1.090
   51    57   268.000  1.529
   51    72   268.000  1.529
   57    58   340.000  1.090
   57    59   268.000  1.529
   57    62   268.000  1.529
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    48   268.000  1.529
   48    49   340.000  1.090
   62    63   268.000  1.529
   62    66   268.000  1.529
   62    70   320.000  1.410
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    72   268.000  1.529
   72    73   340.000  1.090
   72    74   320.000  1.410
   74    75   214.000  1.327
   75    76   570.000  1.229
   75    77   317.000  1.522
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   70    71   553.000  0.945
   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    63.00000  111.10000
   33    39    48    58.35000  112.70000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    80.00000  120.40000
   39    41    43    81.00000  111.40000
   39    48    44    58.35000  112.70000
   39    48    59    58.35000  112.70000
   39    48    49    37.50000  110.70000
   41    39    40    35.00000  109.50000
   41    43    44    83.00000  116.90000
   43    41    42    83.00000  123.40000
   43    44    45    35.00000  109.50000
   43    44    46    85.00000  110.90400
   43    44    48    50.00000  109.50000
   44    46    47    35.00000  117.00000
   44    46    50    70.00000  124.00000
   44    48    59    58.35000  112.70000
   44    48    49    37.50000  110.70000
   46    44    45    35.00000  109.50000
   46    50    51    70.00000  124.00000
   46    50    53    70.00000  124.00000
   50    46    47    35.00000  120.00000
   50    51    52    35.00000  109.50000
   50    51    57    70.00000  112.02700
   50    51    72    70.00000  112.02700
   50    53    54    35.00000  109.50000
   50    53    55    35.00000  109.50000
   50    53    56    35.00000  109.50000
   51    57    58    37.50000  110.70000
   51    57    59    58.35000  112.70000
   51    57    62    58.35000  112.70000
   51    72    63    58.35000  112.70000
   51    72    73    37.50000  110.70000
   51    72    74    50.00000  109.50000
   57    51    52    37.50000  110.70000
   57    59    60    37.50000  110.70000
   57    59    61    37.50000  110.70000
   57    59    48    58.35000  112.70000
   57    62    63    58.35000  112.70000
   57    62    66    58.35000  112.70000
   57    62    70    50.00000  109.50000
   59    57    58    37.50000  110.70000
   59    48    49    37.50000  110.70000
   61    59    60    33.00000  107.80000
   48    39    40    37.50000  110.70000
   48    39    41    63.00000  111.10000
   48    44    45    37.50000  110.70000
   48    44    46    70.00000  112.02700
   48    59    60    37.50000  110.70000
   48    59    61    37.50000  110.70000
   62    57    58    37.50000  110.70000
   62    57    59    58.35000  112.70000
   62    63    64    37.50000  110.70000
   62    63    65    37.50000  110.70000
   62    63    72    58.35000  112.70000
   62    66    67    37.50000  110.70000
   62    66    68    37.50000  110.70000
   62    66    69    37.50000  110.70000
   62    70    71    55.00000  108.50000
   63    72    73    37.50000  110.70000
   63    72    74    50.00000  109.50000
   65    63    64    33.00000  107.80000
   72    51    52    37.50000  110.70000
   72    51    57    58.35000  112.70000
   72    63    64    37.50000  110.70000
   72    63    65    37.50000  110.70000
   72    74    75    83.00000  116.90000
   74    72    73    35.00000  109.50000
   74    75    76    83.00000  123.40000
   74    75    77    81.00000  111.40000
   75    77    78    35.00000  109.50000
   75    77    79    35.00000  109.50000
   75    77    80    35.00000  109.50000
   77    75    76    80.00000  120.40000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   66    62    63    58.35000  112.70000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   70    62    63    50.00000  109.50000
   70    62    66    50.00000  109.50000
   53    50    51    65.00000  117.92700
   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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    36    37   0.00000  1.0 1.0
   27    30    36    38   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    35   0.32350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   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    39    40   0.15000  1.0 3.0
   29    33    39    41   0.56750  1.0 1.0
   29    33    39    41  -0.07550 -1.0 2.0
   29    33    39    41   0.20000  1.0 3.0
   29    33    39    48   0.44750  1.0 1.0
   29    33    39    48  -0.17800 -1.0 2.0
   29    33    39    48   0.20200  1.0 3.0
   33    39    41    42   0.30150 -1.0 2.0
   33    39    41    43   0.36750  1.0 3.0
   33    39    48    44   0.56750  1.0 1.0
   33    39    48    44  -0.07550 -1.0 2.0
   33    39    48    44   0.20000  1.0 3.0
   33    39    48    59   0.56750  1.0 1.0
   33    39    48    59  -0.07550 -1.0 2.0
   33    39    48    59   0.20000  1.0 3.0
   33    39    48    49   0.15000  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41  -0.11250  1.0 3.0
   34    33    39    48   0.15000  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41  -0.11250  1.0 3.0
   35    33    39    48   0.15000  1.0 3.0
   39    41   -43    44   1.63150  1.0 1.0
   39    41   -43    44   2.92000 -1.0 2.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    43   0.00000  1.0 1.0
   40    39    48    44   0.15000  1.0 3.0
   40    39    48    59   0.15000  1.0 3.0
   40    39    48    49   0.15000  1.0 3.0
   41    39   -48    44  -0.95700  1.0 1.0
   41    39   -48    44  -0.18200 -1.0 2.0
   41    39   -48    44   0.29450  1.0 3.0
   41    39    48    59  -0.95700  1.0 1.0
   41    39    48    59  -0.18200 -1.0 2.0
   41    39    48    59   0.29450  1.0 3.0
   41    39    48    49  -0.11250  1.0 3.0
   41    43    44    45   0.08050  1.0 3.0
   41    43    44    46  -0.82050  1.0 1.0
   41    43    44    46   0.00600 -1.0 2.0
   41    43    44    46   0.04400  1.0 3.0
   41    43   -44    48  -0.25900  1.0 1.0
   41    43   -44    48  -0.47000 -1.0 2.0
   41    43   -44    48   0.11750  1.0 3.0
   42    41    43    44   3.00000 -1.0 2.0
   43    44    46    47   0.00000  1.0 1.0
   43    44    46    50   0.39000  1.0 1.0
   43    44    46    50  -0.05800 -1.0 2.0
   43    44    46    50  -0.55150  1.0 3.0
   43    44   -48    39   0.62750  1.0 1.0
   43    44   -48    39  -0.30950 -1.0 2.0
   43    44   -48    39   0.27300  1.0 3.0
   43    44    48    59   0.62750  1.0 1.0
   43    44    48    59  -0.30950 -1.0 2.0
   43    44    48    59   0.27300  1.0 3.0
   43    44    48    49   0.23400  1.0 3.0
   44    46    50    51   7.00000 -1.0 2.0
   44    46    50    53   7.00000 -1.0 2.0
   45    44    46    47   0.33100  1.0 3.0
   45    44    46    50   0.00000  1.0 1.0
   45    44    48    39   0.15000  1.0 3.0
   45    44    48    59   0.15000  1.0 3.0
   45    44    48    49   0.15000  1.0 3.0
   46    44    48    39   0.34400  1.0 1.0
   46    44    48    39   0.09450 -1.0 2.0
   46    44    48    39   0.11100  1.0 3.0
   46    44    48    59   0.34400  1.0 1.0
   46    44    48    59   0.09450 -1.0 2.0
   46    44    48    59   0.11100  1.0 3.0
   46    44    48    49   0.15000  1.0 3.0
   46    50    51    52   0.00000  1.0 1.0
   46    50    51    57   0.09850  1.0 1.0
   46    50    51    57   0.15250 -1.0 2.0
   46    50    51    57  -0.50650  1.0 3.0
   46    50    51    72   0.09850  1.0 1.0
   46    50    51    72   0.15250 -1.0 2.0
   46    50    51    72  -0.50650  1.0 3.0
   46    50    53    54   0.00000  1.0 1.0
   46    50    53    55   0.00000  1.0 1.0
   46    50    53    56   0.00000  1.0 1.0
   47    46    50    51   7.00000 -1.0 2.0
   47    46    50    53   7.00000 -1.0 2.0
   50    51    57    58   0.15000  1.0 3.0
   50    51    57    59   0.34400  1.0 1.0
   50    51    57    59   0.09450 -1.0 2.0
   50    51    57    59   0.11100  1.0 3.0
   50    51    57    62   0.34400  1.0 1.0
   50    51    57    62   0.09450 -1.0 2.0
   50    51    57    62   0.11100  1.0 3.0
   50    51    72    63   0.34400  1.0 1.0
   50    51    72    63   0.09450 -1.0 2.0
   50    51    72    63   0.11100  1.0 3.0
   50    51    72    73   0.15000  1.0 3.0
   50    51    72    74   0.61850  1.0 1.0
   50    51    72    74  -0.22750 -1.0 2.0
   50    51    72    74   0.15300  1.0 3.0
   51    50    53    54   0.34800  1.0 3.0
   51    50    53    55   0.34800  1.0 3.0
   51    50    53    56   0.34800  1.0 3.0
   51    57    59    60   0.15000  1.0 3.0
   51    57    59    61   0.15000  1.0 3.0
   51    57    59    48   0.56750  1.0 1.0
   51    57    59    48  -0.07550 -1.0 2.0
   51    57    59    48   0.20000  1.0 3.0
   51    57   -62    63   0.56750  1.0 1.0
   51    57   -62    63  -0.07550 -1.0 2.0
   51    57   -62    63   0.20000  1.0 3.0
   51    57    62    66   0.56750  1.0 1.0
   51    57    62    66  -0.07550 -1.0 2.0
   51    57    62    66   0.20000  1.0 3.0
   51    57    62    70   0.86500  1.0 1.0
   51    57    62    70  -0.17500 -1.0 2.0
   51    57    62    70   0.20800  1.0 3.0
   51    72    74    75  -0.25900  1.0 1.0
   51    72    74    75  -0.47000 -1.0 2.0
   51    72    74    75   0.11750  1.0 3.0
   52    51    57    58   0.15000  1.0 3.0
   52    51    57    59   0.15000  1.0 3.0
   52    51    57    62   0.15000  1.0 3.0
   52    51    72    63   0.15000  1.0 3.0
   52    51    72    73   0.15000  1.0 3.0
   52    51    72    74   0.23400  1.0 3.0
   57    51   -72    63   0.56750  1.0 1.0
   57    51   -72    63  -0.07550 -1.0 2.0
   57    51   -72    63   0.20000  1.0 3.0
   57    51    72    73   0.15000  1.0 3.0
   57    51    72    74   0.62750  1.0 1.0
   57    51    72    74  -0.30950 -1.0 2.0
   57    51    72    74   0.27300  1.0 3.0
   57    59    48    39   0.56750  1.0 1.0
   57    59    48    39  -0.07550 -1.0 2.0
   57    59    48    39   0.20000  1.0 3.0
   57    59    48    44   0.56750  1.0 1.0
   57    59    48    44  -0.07550 -1.0 2.0
   57    59    48    44   0.20000  1.0 3.0
   57    59    48    49   0.15000  1.0 3.0
   57    62    63    64   0.15000  1.0 3.0
   57    62    63    65   0.15000  1.0 3.0
   57    62   -63    72   0.56750  1.0 1.0
   57    62   -63    72  -0.07550 -1.0 2.0
   57    62   -63    72   0.20000  1.0 3.0
   57    62    66    67   0.15000  1.0 3.0
   57    62    66    68   0.15000  1.0 3.0
   57    62    66    69   0.15000  1.0 3.0
   57    62    70    71  -0.11600  1.0 1.0
   57    62    70    71  -0.09450 -1.0 2.0
   57    62    70    71   0.21250  1.0 3.0
   58    57    59    60   0.15000  1.0 3.0
   58    57    59    61   0.15000  1.0 3.0
   58    57    59    48   0.15000  1.0 3.0
   58    57    62    63   0.15000  1.0 3.0
   58    57    62    66   0.15000  1.0 3.0
   58    57    62    70   0.23400  1.0 3.0
   59    57    62    63   0.56750  1.0 1.0
   59    57    62    63  -0.07550 -1.0 2.0
   59    57    62    63   0.20000  1.0 3.0
   59    57    62    66   0.56750  1.0 1.0
   59    57    62    66  -0.07550 -1.0 2.0
   59    57    62    66   0.20000  1.0 3.0
   59    57    62    70   0.86500  1.0 1.0
   59    57    62    70  -0.17500 -1.0 2.0
   59    57    62    70   0.20800  1.0 3.0
   60    59    48    39   0.15000  1.0 3.0
   60    59    48    44   0.15000  1.0 3.0
   60    59    48    49   0.15000  1.0 3.0
   61    59    48    39   0.15000  1.0 3.0
   61    59    48    44   0.15000  1.0 3.0
   61    59    48    49   0.15000  1.0 3.0
   48    39    41    42   0.30150 -1.0 2.0
   48    39   -41    43   0.36750  1.0 3.0
   48    44    46    47   0.00000  1.0 1.0
   48    44    46    50   0.09850  1.0 1.0
   48    44    46    50   0.15250 -1.0 2.0
   48    44    46    50  -0.50650  1.0 3.0
   62    57    59    60   0.15000  1.0 3.0
   62    57    59    61   0.15000  1.0 3.0
   62    57    59    48   0.56750  1.0 1.0
   62    57    59    48  -0.07550 -1.0 2.0
   62    57    59    48   0.20000  1.0 3.0
   62    63   -72    51   0.56750  1.0 1.0
   62    63   -72    51  -0.07550 -1.0 2.0
   62    63   -72    51   0.20000  1.0 3.0
   62    63    72    73   0.15000  1.0 3.0
   62    63    72    74   0.62750  1.0 1.0
   62    63    72    74  -0.30950 -1.0 2.0
   62    63    72    74   0.27300  1.0 3.0
   63    62    66    67   0.15000  1.0 3.0
   63    62    66    68   0.15000  1.0 3.0
   63    62    66    69   0.15000  1.0 3.0
   63    62    70    71  -0.11600  1.0 1.0
   63    62    70    71  -0.09450 -1.0 2.0
   63    62    70    71   0.21250  1.0 3.0
   63    72    74    75  -0.25900  1.0 1.0
   63    72    74    75  -0.47000 -1.0 2.0
   63    72    74    75   0.11750  1.0 3.0
   64    63    72    51   0.15000  1.0 3.0
   64    63    72    73   0.15000  1.0 3.0
   64    63    72    74   0.23400  1.0 3.0
   65    63    72    51   0.15000  1.0 3.0
   65    63    72    73   0.15000  1.0 3.0
   65    63    72    74   0.23400  1.0 3.0
   72    51    57    58   0.15000  1.0 3.0
   72    51    57    59   0.56750  1.0 1.0
   72    51    57    59  -0.07550 -1.0 2.0
   72    51    57    59   0.20000  1.0 3.0
   72    51   -57    62   0.56750  1.0 1.0
   72    51   -57    62  -0.07550 -1.0 2.0
   72    51   -57    62   0.20000  1.0 3.0
   72    74    75    76   3.00000 -1.0 2.0
   72    74    75    77   1.63150  1.0 1.0
   72    74    75    77   2.92000 -1.0 2.0
   73    72    74    75   0.08050  1.0 3.0
   74    75    77    78   0.00000  1.0 1.0
   74    75    77    79   0.00000  1.0 1.0
   74    75    77    80   0.00000  1.0 1.0
   76    75    77    78   0.00000  1.0 1.0
   76    75    77    79   0.00000  1.0 1.0
   76    75    77    80   0.00000  1.0 1.0
   66    62    63    64   0.15000  1.0 3.0
   66    62    63    65   0.15000  1.0 3.0
   66    62    63    72   0.56750  1.0 1.0
   66    62    63    72  -0.07550 -1.0 2.0
   66    62    63    72   0.20000  1.0 3.0
   66    62    70    71  -0.11600  1.0 1.0
   66    62    70    71  -0.09450 -1.0 2.0
   66    62    70    71   0.21250  1.0 3.0
   70    62    63    64   0.23400  1.0 3.0
   70    62    63    65   0.23400  1.0 3.0
   70    62    63    72   0.86500  1.0 1.0
   70    62    63    72  -0.17500 -1.0 2.0
   70    62    63    72   0.20800  1.0 3.0
   70    62    66    67   0.23400  1.0 3.0
   70    62    66    68   0.23400  1.0 3.0
   70    62    66    69   0.23400  1.0 3.0
   53    50    51    52   0.34800  1.0 3.0
   53    50    51    57   0.46850  1.0 1.0
   53    50    51    57   0.08550 -1.0 2.0
   53    50    51    57   0.09800  1.0 3.0
   53    50    51    72   0.46850  1.0 1.0
   53    50    51    72   0.08550 -1.0 2.0
   53    50    51    72   0.09800  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   38    30    36    37  10.50000 -1.0 2.0
   39    43    41    42  10.50000 -1.0 2.0
   44    47    46    50   1.10000 -1.0 2.0
   51    53    50    46   1.10000 -1.0 2.0
   74    77    75    76  10.50000 -1.0 2.0
END
