* LIGAND DATABASE FILE (OPLS2005)
*
001      85    86    156    234     461
    1     0 S   NP   _N1_     1    31.76035    94.55080   -13.73234
    2     1 S   H    _HN1     2     1.03260    91.41867   -15.61544
    3     1 S   H    _H1_     3     1.03115   155.30746   124.15048
    4     1 S   H    _H2_     4     1.02780    50.10289    95.94904
    5     1 S   CT   _CA1     5     1.50124    74.95695  -127.98474
    6     5 S   HC   _HA1     6     1.09556   105.39345    22.20962
    7     5 S   CO3  _C1_     7     1.53730   112.56451   -98.53104
    8     7 S   O2Z  _O11     8     1.26383   115.19207   -49.91839
    9     7 S   O2Z  _O12     9     1.26278   114.91103   129.51718
   10     5 S   CT   _CB1    10     1.52863   107.06742   139.94215
   11    10 S   HC   HB11    11     1.09828   109.39029   -52.71110
   12    10 S   HC   HB12    12     1.09569   109.50668    63.37294
   13    10 S   CT   _CG1    13     1.53035   113.86436  -174.61148
   14    13 S   HC   HG11    14     1.09557   111.19716   -70.54725
   15    13 S   HC   HG12    15     1.09590   110.45246    49.09346
   16    13 S   C    _CD1    16     1.51704   110.44666   168.65703
   17    16 S   O    _OE1    17     1.22857   121.73214  -115.02884
   18    16 S   N    _N2_    18     1.38293   113.02587    64.19732
   19    18 S   H    _HN2    19     1.01596   119.27359     7.89998
   20    18 S   CT1  _CA2    20     1.45839   123.36784  -175.00119
   21    20 S   HC   _HA2    21     1.09726   108.92439    17.12435
   22    20 S   C    _C2_    22     1.52794   107.36518  -100.15833
   23    22 S   O    _O2_    23     1.22952   122.95966   -25.87148
   24    20 S   CT   _CB2    32     1.53330   111.57166   139.51355
   25    24 S   HC   HB21    33     1.09441   110.04632    59.29081
   26    24 S   HC   HB22    34     1.09526   110.61895   177.35211
   27    22 S   N    _N3_    24     1.38632   112.42605   156.63089
   28    27 S   H    _HN3    25     1.01504   119.68937     1.84801
   29    24 S   S    _SG2    35     1.83001   110.78765   -63.30511
   30    27 S   CT   _CA3    26     1.45457   122.77283   176.80941
   31    30 S   HC   HA31    27     1.09549   108.81658    31.87822
   32    30 S   HC   HA32    28     1.09482   107.16369   148.89428
   33    29 S   CT   _C15    36     1.85446   100.27183   145.57337
   34    33 S   HC   _H11    37     1.09563   107.03319    33.16593
   35    30 S   CO3  _C3_    29     1.53025   113.81658   -91.13271
   36    35 S   O2Z  _O31    30     1.26350   115.85236   -31.38234
   37    35 S   O2Z  _O32    31     1.26430   114.66218   149.57424
   38    33 S   CT   _C16    38     1.53901   109.92186   152.70513
   39    38 S   HC   _H12    39     1.10029   108.56277  -178.02266
   40    38 S   OS   _O42    40     1.43983   110.16375    64.40713
   41    38 S   CO3  _C17    83     1.54208   117.31867   -61.04559
   42    41 S   O2Z  _O44    84     1.26450   115.64860   154.72374
   43    41 S   O2Z  _O43    85     1.26414   115.40248   -27.86158
   44    40 S   CO   _C12    41     1.42966   112.53327    65.31177
   45    44 S   HC   _H8_    42     1.09454   109.38342    59.43042
   46    44 S   CT   _C13    43     1.53326   109.87043   -61.79968
   47    46 S   HC   _H9_    44     1.09379   109.58229   -68.37937
   48    44 S   OS   _O41    51     1.43051   111.92418  -179.90721
   49    33 S   CT   _C14    45     1.54207   112.01945   -87.36123
   50    49 S   HC   _H10    46     1.09811   108.29404   171.17494
   51    46 S   OH   _O46    49     1.43032   110.81495   175.18997
   52    51 S   HO   _H22    50     0.97282   108.31995   -47.71378
   53    48 S   CT   _C7_    52     1.42895   114.98876   -62.22527
   54    53 S   HC   _H4_    53     1.09853   110.49697    20.17643
   55    49 S   OH   _O45    47     1.42497   111.82414    55.34290
   56    55 S   HO   _H21    48     0.97390   107.18532  -173.82861
   57    53 S   CT   _C6_    54     1.54285   110.96025  -101.37302
   58    57 S   HC   _H3_    55     1.09749   109.15929   -49.33426
   59    57 S   CO   _C10    56     1.54073   110.31418  -169.77784
   60    59 S   HC   _H7_    57     1.09771   110.73416   -69.56063
   61    57 S   N    _N4_    75     1.46709   110.99982    68.88761
   62    61 S   H    _H16    76     1.01554   117.64447    73.54929
   63    59 S   OS   _O34    58     1.42426   111.71962    52.45337
   64    59 S   OH   _O35    73     1.42640   108.38676   172.53518
   65    64 S   HO   _H17    74     0.97180   106.66420   160.01459
   66    61 S   C    _C5_    77     1.38338   123.41325  -104.18827
   67    66 S   O    _O33    78     1.22759   125.74029     1.64936
   68    63 S   CT   _C9_    59     1.43157   113.13888   -59.56084
   69    68 S   HC   _H6_    60     1.09846   109.07909   -56.39305
   70    66 S   CT   _C4_    79     1.50494   112.44634   179.67076
   71    70 S   HC   _H13    80     1.09378   110.68335    41.34152
   72    70 S   HC   _H14    81     1.09349   109.56541   160.95206
   73    70 S   HC   _H15    82     1.09339   109.27630   -79.23332
   74    53 S   CT   _C8_    61     1.54120   107.22427   137.97055
   75    74 S   HC   _H5_    62     1.09660   109.58080   -62.91581
   76    68 S   CT   _C11    68     1.52671   107.32438  -173.40950
   77    76 S   HC   _H18    69     1.09566   110.17066    55.39064
   78    76 S   HC   _H19    70     1.09512   111.50839   -63.09962
   79    74 S   OS   _O37    63     1.43548   108.87676    57.34193
   80    76 S   OH   _O36    71     1.41872   109.98843   174.93492
   81    80 S   HO   _H20    72     0.97240   107.07070   169.03834
   82    79 S   SY   _S1_    64     1.63985   121.18367  -115.87214
   83    82 S   OY   _O40    65     1.46069   104.57715   -65.01364
   84    82 S   OY   _O38    66     1.46202   103.32242   175.16349
   85    82 S   OY   _O39    67     1.46178   105.03504    55.95635
  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  10   5   4   3
  15   8   2   1   1  12   6  11   4   1   1  13   6   9   6  12
   5   3   2   1  17   8   1   1  15   8  11   5  10   3  11   2
   1   5   4  10   7   3   2   1   1  10   3   5   3   2   4   1
   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    49    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    46    49    50    55    41  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    44    46    47    49    50    55    56    51    41    42    43  
   38    39    40    46    49    50    55    41  
   36    37  
   37  
    0  
   39    40    44    45    46    49    50    55    48    41    42    43  
   40    44    49    41    42    43  
   44    45    46    47    49    51    48    53    41    42    43  
   42    43    44    49  
   43  
    0  
   45    46    47    49    50    55    51    52    48    53    54    57    74  
   46    47    49    51    48    53  
   47    49    50    55    56    51    52    48    53  
   49    50    55    51    52    48  
   53    54    57    58    59    68    74    75    79    61    49    51  
   50    55    56    51    52  
   55    56    51  
   52    55  
    0  
   54    57    58    59    60    63    68    69    74    75    79    82    76    64    61    62    66  
   57    58    59    68    74    75    79    61  
   56  
    0  
   58    59    60    63    68    74    75    79    64    65    61    62    66    67    70  
   59    60    63    74    64    61    62    66  
   60    63    68    69    74    76    64    65    61    62    66  
   63    68    64    65    61  
   62    66    67    70    71    72    73    63    64    74  
   66    67    70  
   68    69    74    75    79    76    77    78    80    64    65  
   65    68  
    0  
   67    70    71    72    73  
   70    71    72    73  
   69    74    75    79    82    76    77    78    80    81  
   74    75    79    76    77    78    80  
   71    72    73  
   72    73  
   73  
    0  
   75    79    82    83    84    85    76    77    78    80  
   79    82    76  
   77    78    80    81    79  
   78    80    81  
   80    81  
   82    83    84    85  
   81  
    0  
   83    84    85  
   84    85  
   85  
    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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   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   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.030000   1.3810   1.2100   0.008598240   0.268726247
   40   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   41   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   44   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   55   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   56   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   57   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   59   3.5000   0.0660   0.264700   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   61   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   62   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   63   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   64   3.1200   0.1700  -0.582700   1.7660   1.5600   0.021068034  -0.322181743
   65   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   66   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   67   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   68   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660   0.111100   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.9000   0.1400  -0.500300   1.7660   1.5600   0.020110767  -0.896042159
   80   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   81   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   82   3.5500   0.2500   1.628500   2.0025   1.7750   0.025682759  -1.666211680
   83   2.9600   0.1700  -0.766433   1.6780   1.4800   0.001000000  -0.126889456
   84   2.9600   0.1700  -0.766433   1.6780   1.4800   0.001000000  -0.126889456
   85   2.9600   0.1700  -0.766433   1.6780   1.4800   0.001000000  -0.126889456
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    49   268.000  1.529
   38    39   340.000  1.090
   38    40   320.000  1.410
   38    41   317.000  1.522
   40    44   320.000  1.380
   44    45   340.000  1.090
   44    46   250.000  1.527
   44    48   320.000  1.380
   46    47   340.000  1.090
   46    49   268.000  1.529
   46    51   320.000  1.410
   49    50   340.000  1.090
   49    55   320.000  1.410
   55    56   553.000  0.945
   51    52   553.000  0.945
   48    53   320.000  1.410
   53    54   340.000  1.090
   53    57   268.000  1.529
   53    74   268.000  1.529
   57    58   340.000  1.090
   57    59   250.000  1.527
   57    61   337.000  1.449
   59    60   340.000  1.090
   59    63   320.000  1.380
   59    64   380.000  1.407
   63    68   320.000  1.410
   68    69   340.000  1.090
   68    74   268.000  1.529
   68    76   268.000  1.529
   74    75   340.000  1.090
   74    79   320.000  1.410
   79    82   335.000  1.682
   82    83   735.000  1.471
   82    84   735.000  1.471
   82    85   735.000  1.471
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    80   320.000  1.410
   80    81   553.000  0.945
   64    65   553.000  0.945
   61    62   434.000  1.010
   61    66   490.000  1.335
   66    67   570.000  1.229
   66    70   317.000  1.522
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   340.000  1.090
   41    42   656.000  1.250
   41    43   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    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    49    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    50.00000  109.50000
   33    38    41    70.00000  109.69300
   33    49    46    58.35000  112.70000
   33    49    50    37.50000  110.70000
   33    49    55    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    44    60.00000  109.50000
   38    41    42    70.00000  117.00000
   38    41    43    70.00000  117.00000
   40    38    39    35.00000  109.50000
   40    44    45    35.00000  109.50000
   40    44    46    90.00000  108.56700
   40    44    48    92.60000  111.55000
   44    46    47    45.00000  108.72000
   44    46    49    75.00000  109.43000
   44    46    51    90.00000  111.58700
   44    48    53    60.00000  109.50000
   46    44    45    45.00000  112.01100
   46    49    50    37.50000  110.70000
   46    49    55    50.00000  109.50000
   46    51    52    55.00000  108.50000
   49    33    34    37.50000  110.70000
   49    33    38    58.35000  112.70000
   49    46    47    37.50000  110.70000
   49    55    56    55.00000  108.50000
   55    49    50    35.00000  109.50000
   51    46    47    35.00000  109.50000
   51    46    49    50.00000  109.50000
   48    44    45    35.00000  109.50000
   48    44    46    90.00000  108.56700
   48    53    54    35.00000  109.50000
   48    53    57    50.00000  109.50000
   48    53    74    50.00000  109.50000
   53    57    58    37.50000  110.70000
   53    57    59    75.00000  109.43000
   53    57    61    70.00000  110.72300
   53    74    68    58.35000  112.70000
   53    74    75    37.50000  110.70000
   53    74    79    50.00000  109.50000
   57    53    54    37.50000  110.70000
   57    59    60    45.00000  112.01100
   57    59    63    90.00000  108.56700
   57    59    64    90.00000  110.19100
   57    61    62    38.00000  118.40000
   57    61    66    50.00000  121.90000
   59    57    58    45.00000  108.72000
   59    63    68    60.00000  109.50000
   59    64    65    70.00000  107.92000
   63    59    60    35.00000  109.50000
   63    68    69    35.00000  109.50000
   63    68    74    50.00000  109.50000
   63    68    76    50.00000  109.50000
   68    74    75    37.50000  110.70000
   68    74    79    50.00000  109.50000
   68    76    77    37.50000  110.70000
   68    76    78    37.50000  110.70000
   68    76    80    50.00000  109.50000
   74    53    54    37.50000  110.70000
   74    53    57    58.35000  112.70000
   74    68    69    37.50000  110.70000
   74    79    82   100.00000  113.05000
   79    74    75    35.00000  109.50000
   79    82    83   135.00000  106.70400
   79    82    84   135.00000  106.70400
   79    82    85   135.00000  106.70400
   84    82    83   115.00000  120.17200
   85    82    83   115.00000  120.17200
   85    82    84   115.00000  120.17200
   76    68    69    37.50000  110.70000
   76    68    74    58.35000  112.70000
   76    80    81    55.00000  108.50000
   78    76    77    33.00000  107.80000
   80    76    77    35.00000  109.50000
   80    76    78    35.00000  109.50000
   64    59    60    60.00000  108.02500
   64    59    63   110.00000  112.08000
   61    57    58    35.00000  109.50000
   61    57    59    70.00000  110.72300
   61    66    67    80.00000  122.90000
   61    66    70    70.00000  116.60000
   66    61    62    35.00000  119.80000
   66    70    71    35.00000  109.50000
   66    70    72    35.00000  109.50000
   66    70    73    35.00000  109.50000
   70    66    67    80.00000  120.40000
   72    70    71    33.00000  107.80000
   73    70    71    33.00000  107.80000
   73    70    72    33.00000  107.80000
   41    38    39    35.00000  109.50000
   41    38    40    85.00000  109.63000
   43    41    42    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   0.01700  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    49   0.01700  1.0 1.0
   24    29    33    49  -0.23550 -1.0 2.0
   24    29    33    49   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    38    39   0.15000  1.0 3.0
   29    33    38    40   0.56750  1.0 1.0
   29    33    38    40  -0.07550 -1.0 2.0
   29    33    38    40   0.20000  1.0 3.0
   29    33    38    41   0.56750  1.0 1.0
   29    33    38    41  -0.07550 -1.0 2.0
   29    33    38    41   0.20000  1.0 3.0
   29    33    49    46   0.44750  1.0 1.0
   29    33    49    46  -0.17800 -1.0 2.0
   29    33    49    46   0.20200  1.0 3.0
   29    33    49    50   0.15000  1.0 3.0
   29    33    49    55   0.56750  1.0 1.0
   29    33    49    55  -0.07550 -1.0 2.0
   29    33    49    55   0.20000  1.0 3.0
   33    38    40    44   0.06250  1.0 1.0
   33    38    40    44  -0.01100 -1.0 2.0
   33    38    40    44   0.28050  1.0 3.0
   33    38    41    42   0.41150 -1.0 2.0
   33    38    41    43   0.41150 -1.0 2.0
   33    49    55    56  -0.11600  1.0 1.0
   33    49    55    56  -0.09450 -1.0 2.0
   33    49    55    56   0.21250  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.23400  1.0 3.0
   34    33    38    41  -0.11250  1.0 3.0
   34    33    49    46   0.15000  1.0 3.0
   34    33    49    50   0.15000  1.0 3.0
   34    33    49    55   0.23400  1.0 3.0
   38    33    49    46   0.56750  1.0 1.0
   38    33    49    46  -0.07550 -1.0 2.0
   38    33    49    46   0.20000  1.0 3.0
   38    33    49    50   0.15000  1.0 3.0
   38    33    49    55   0.86500  1.0 1.0
   38    33    49    55  -0.17500 -1.0 2.0
   38    33    49    55   0.20800  1.0 3.0
   38    40    44    45   0.37050  1.0 3.0
   38    40   -44    46   0.06250  1.0 1.0
   38    40   -44    46  -0.01100 -1.0 2.0
   38    40   -44    46   0.28050  1.0 3.0
   38    40    44    48  -0.81800  1.0 1.0
   39    38    40    44   0.37050  1.0 3.0
   39    38    41    42   0.00000  1.0 1.0
   39    38    41    43   0.00000  1.0 1.0
   40    38    41    42   0.30150 -1.0 2.0
   40    38    41    43   0.30150 -1.0 2.0
   40    44    46    47   0.23400  1.0 3.0
   40    44    46    49   0.62750  1.0 1.0
   40    44    46    49  -0.30950 -1.0 2.0
   40    44    46    49   0.27300  1.0 3.0
   40    44    46    51   3.69350  1.0 1.0
   40    44    46    51  -1.82950 -1.0 2.0
   40    44    48    53  -0.53350  1.0 1.0
   40    44    48    53  -0.78350 -1.0 2.0
   40    44    48    53   0.33750  1.0 3.0
   44    46   -49    33   3.97050  1.0 1.0
   44    46    49    50   0.15000  1.0 3.0
   44    46    49    55   0.86500  1.0 1.0
   44    46    49    55  -0.17500 -1.0 2.0
   44    46    49    55   0.20800  1.0 3.0
   44    46    51    52  -0.11600  1.0 1.0
   44    46    51    52  -0.09450 -1.0 2.0
   44    46    51    52   0.21250  1.0 3.0
   44    48    53    54   0.37050  1.0 3.0
   44    48    53    57   0.06250  1.0 1.0
   44    48    53    57  -0.01100 -1.0 2.0
   44    48    53    57   0.28050  1.0 3.0
   44    48    53    74   0.06250  1.0 1.0
   44    48    53    74  -0.01100 -1.0 2.0
   44    48    53    74   0.28050  1.0 3.0
   45    44    46    47   0.15000  1.0 3.0
   45    44    46    49   0.15000  1.0 3.0
   45    44    46    51   0.23400  1.0 3.0
   45    44    48    53   0.37050  1.0 3.0
   46    44    48    53   0.06250  1.0 1.0
   46    44    48    53  -0.01100 -1.0 2.0
   46    44    48    53   0.28050  1.0 3.0
   46    49    55    56  -0.11600  1.0 1.0
   46    49    55    56  -0.09450 -1.0 2.0
   46    49    55    56   0.21250  1.0 3.0
   47    46    49    33   0.15000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    55   0.23400  1.0 3.0
   47    46    51    52   0.19450  1.0 3.0
   49    33    38    39   0.15000  1.0 3.0
   49    33   -38    40   0.62750  1.0 1.0
   49    33   -38    40  -0.30950 -1.0 2.0
   49    33   -38    40   0.27300  1.0 3.0
   49    33    38    41  -1.63150  1.0 1.0
   49    33    38    41  -0.43550 -1.0 2.0
   49    33    38    41   0.24500  1.0 3.0
   49    46    51    52  -0.11600  1.0 1.0
   49    46    51    52  -0.09450 -1.0 2.0
   49    46    51    52   0.21250  1.0 3.0
   50    49    55    56   0.19450  1.0 3.0
   51    46    49    33   0.86500  1.0 1.0
   51    46    49    33  -0.17500 -1.0 2.0
   51    46    49    33   0.20800  1.0 3.0
   51    46    49    50   0.23400  1.0 3.0
   51    46    49    55   3.75450  1.0 1.0
   48    44    46    47   0.23400  1.0 3.0
   48    44    46    49   0.62750  1.0 1.0
   48    44    46    49  -0.30950 -1.0 2.0
   48    44    46    49   0.27300  1.0 3.0
   48    44    46    51   3.69350  1.0 1.0
   48    44    46    51  -1.82950 -1.0 2.0
   48    53    57    58   0.23400  1.0 3.0
   48    53    57    59   0.62750  1.0 1.0
   48    53    57    59  -0.30950 -1.0 2.0
   48    53    57    59   0.27300  1.0 3.0
   48    53    57    61   1.12100  1.0 1.0
   48    53    57    61  -0.16500 -1.0 2.0
   48    53    74    68   0.62750  1.0 1.0
   48    53    74    68  -0.30950 -1.0 2.0
   48    53    74    68   0.27300  1.0 3.0
   48    53    74    75   0.23400  1.0 3.0
   48    53    74    79   1.11900  1.0 1.0
   48    53    74    79  -1.16350 -1.0 2.0
   48    53    74    79  -0.34150  1.0 3.0
   53    57    59    60   0.15000  1.0 3.0
   53    57    59    63   0.62750  1.0 1.0
   53    57    59    63  -0.30950 -1.0 2.0
   53    57    59    63   0.27300  1.0 3.0
   53    57    59    64   0.86500  1.0 1.0
   53    57    59    64  -0.17500 -1.0 2.0
   53    57    59    64   0.20800  1.0 3.0
   53    57    61    62   0.00000  1.0 1.0
   53    57    61    66  -0.43950  1.0 1.0
   53    57    61    66  -0.08100 -1.0 2.0
   53    57    61    66   0.03350  1.0 3.0
   53    74    79    82   0.37500  1.0 3.0
   54    53    57    58   0.15000  1.0 3.0
   54    53    57    59   0.15000  1.0 3.0
   54    53    57    61   0.15000  1.0 3.0
   54    53    74    68   0.15000  1.0 3.0
   54    53    74    75   0.15000  1.0 3.0
   54    53    74    79   0.23400  1.0 3.0
   57    53    74    68   0.56750  1.0 1.0
   57    53    74    68  -0.07550 -1.0 2.0
   57    53    74    68   0.20000  1.0 3.0
   57    53    74    75   0.15000  1.0 3.0
   57    53    74    79   0.62750  1.0 1.0
   57    53    74    79  -0.30950 -1.0 2.0
   57    53    74    79   0.27300  1.0 3.0
   57    59   -63    68   0.06250  1.0 1.0
   57    59   -63    68  -0.01100 -1.0 2.0
   57    59   -63    68   0.28050  1.0 3.0
   57    59    64    65  -0.11600  1.0 1.0
   57    59    64    65  -0.09450 -1.0 2.0
   57    59    64    65   0.21250  1.0 3.0
   57    61    66    67   3.04450 -1.0 2.0
   57    61    66    70   1.49850  1.0 1.0
   57    61    66    70   1.53950 -1.0 2.0
   58    57    59    60   0.15000  1.0 3.0
   58    57    59    63   0.23400  1.0 3.0
   58    57    59    64   0.23400  1.0 3.0
   58    57    61    62   0.00000  1.0 1.0
   58    57    61    66   0.00000  1.0 1.0
   59    57    61    62   0.00000  1.0 1.0
   59    57    61    66  -0.43950  1.0 1.0
   59    57    61    66  -0.08100 -1.0 2.0
   59    57    61    66   0.03350  1.0 3.0
   59    63    68    69   0.37050  1.0 3.0
   59    63    68    74   0.06250  1.0 1.0
   59    63    68    74  -0.01100 -1.0 2.0
   59    63    68    74   0.28050  1.0 3.0
   59    63    68    76   0.06250  1.0 1.0
   59    63    68    76  -0.01100 -1.0 2.0
   59    63    68    76   0.28050  1.0 3.0
   60    59    63    68   0.37050  1.0 3.0
   60    59    64    65   0.19450  1.0 3.0
   63    59    64    65  -0.50000  1.0 1.0
   63    59    64    65  -0.73950 -1.0 2.0
   63    59    64    65   0.17150  1.0 3.0
   63    68   -74    53   0.62750  1.0 1.0
   63    68   -74    53  -0.30950 -1.0 2.0
   63    68   -74    53   0.27300  1.0 3.0
   63    68    74    75   0.23400  1.0 3.0
   63    68    74    79   1.11900  1.0 1.0
   63    68    74    79  -1.16350 -1.0 2.0
   63    68    74    79  -0.34150  1.0 3.0
   63    68    76    77   0.23400  1.0 3.0
   63    68    76    78   0.23400  1.0 3.0
   63    68    76    80   3.69350  1.0 1.0
   63    68    76    80  -1.82950 -1.0 2.0
   68    74    79    82   0.37500  1.0 3.0
   68    76    80    81  -0.11600  1.0 1.0
   68    76    80    81  -0.09450 -1.0 2.0
   68    76    80    81   0.21250  1.0 3.0
   69    68    74    53   0.15000  1.0 3.0
   69    68    74    75   0.15000  1.0 3.0
   69    68    74    79   0.23400  1.0 3.0
   69    68    76    77   0.15000  1.0 3.0
   69    68    76    78   0.15000  1.0 3.0
   69    68    76    80   0.23400  1.0 3.0
   74    53    57    58   0.15000  1.0 3.0
   74    53   -57    59   3.97050  1.0 1.0
   74    53    57    61  -0.27100  1.0 1.0
   74    53    57    61  -0.01700 -1.0 2.0
   74    53    57    61  -0.48600  1.0 3.0
   74    68    76    77   0.15000  1.0 3.0
   74    68    76    78   0.15000  1.0 3.0
   74    68    76    80   0.86500  1.0 1.0
   74    68    76    80  -0.17500 -1.0 2.0
   74    68    76    80   0.20800  1.0 3.0
   74    79    82    83   0.29800  1.0 3.0
   74    79    82    84   0.29800  1.0 3.0
   74    79    82    85   0.29800  1.0 3.0
   75    74    79    82   0.00000  1.0 1.0
   76    68    74    53   0.56750  1.0 1.0
   76    68    74    53  -0.07550 -1.0 2.0
   76    68    74    53   0.20000  1.0 3.0
   76    68    74    75   0.15000  1.0 3.0
   76    68    74    79   0.62750  1.0 1.0
   76    68    74    79  -0.30950 -1.0 2.0
   76    68    74    79   0.27300  1.0 3.0
   77    76    80    81   0.19450  1.0 3.0
   78    76    80    81   0.19450  1.0 3.0
   64    59    63    68  -0.81800  1.0 1.0
   61    57    59    60   0.15000  1.0 3.0
   61    57    59    63   1.12100  1.0 1.0
   61    57    59    63  -0.16500 -1.0 2.0
   61    57    59    64   2.76900  1.0 1.0
   61    57    59    64  -0.24350 -1.0 2.0
   61    57    59    64  -0.78250  1.0 3.0
   61    66    70    71   0.00000  1.0 1.0
   61    66    70    72   0.00000  1.0 1.0
   61    66    70    73   0.00000  1.0 1.0
   62    61    66    67   2.45000 -1.0 2.0
   62    61    66    70   2.45000 -1.0 2.0
   67    66    70    71   0.00000  1.0 1.0
   67    66    70    72   0.00000  1.0 1.0
   67    66    70    73   0.00000  1.0 1.0
   41    38    40    44  -1.11000  1.0 1.0
   41    38    40    44   0.50250 -1.0 2.0
   41    38    40    44   0.47450  1.0 3.0
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
   36    30    35    37  10.50000 -1.0 2.0
   62    66    61    57   1.00000 -1.0 2.0
   61    70    66    67  10.50000 -1.0 2.0
   42    38    41    43  10.50000 -1.0 2.0
END
