* LIGAND DATABASE FILE (OPLS2005)
*
001      90    92    167    246     481
    1     0 S   NP   _N1_     1    28.62760    96.21955   -21.86079
    2     1 S   H    _HN1     2     1.02946    75.33043     2.81647
    3     1 S   H    _H1_     3     1.02829    40.19826   144.16102
    4     1 S   H    _H2_     4     1.02786    95.67749  -104.72545
    5     1 S   CT   _CA1     5     1.50105   146.77005   107.81434
    6     5 S   HC   _HA1     6     1.09584   105.18121    83.34087
    7     5 S   CO3  _C1_     7     1.53926   112.42783   -36.72319
    8     7 S   O2Z  _O11     8     1.26380   114.93240   -43.75323
    9     7 S   O2Z  _O12     9     1.26284   115.07816   135.33147
   10     5 S   CT   _CB1    10     1.53199   107.38336  -158.79075
   11    10 S   HC   HB11    11     1.09810   109.53870   -50.38300
   12    10 S   HC   HB12    12     1.09795   110.54413    66.47226
   13    10 S   CT   _CG1    13     1.52764   112.10468  -171.30132
   14    13 S   HC   HG11    14     1.09507   110.14534   -65.27875
   15    13 S   HC   HG12    15     1.09652   109.57779    53.81913
   16    13 S   C    _CD1    16     1.51731   113.11031   174.58543
   17    16 S   O    _OE1    17     1.22681   123.42821     5.10856
   18    16 S   N    _N2_    18     1.38704   111.34067  -175.08283
   19    18 S   H    _HN2    19     1.01772   118.64454     2.57299
   20    18 S   CT1  _CA2    20     1.45994   123.78878   178.74805
   21    20 S   HC   _HA2    21     1.09712   109.03273    10.18213
   22    20 S   C    _C2_    22     1.53740   110.41090  -106.05558
   23    22 S   O    _O2_    23     1.23157   121.54192  -162.02561
   24    20 S   CT   _CB2    32     1.53561   111.37874   132.02154
   25    24 S   HC   HB21    33     1.09408   109.51006    58.17607
   26    24 S   HC   HB22    34     1.09349   109.84775   176.68678
   27    22 S   N    _N3_    24     1.38051   114.67349    23.82320
   28    27 S   H    _HN3    25     1.01544   119.48330    -1.73528
   29    24 S   S    _SG2    35     1.82834   111.87379   -62.73604
   30    27 S   CT   _CA3    26     1.45317   123.38926   176.71568
   31    30 S   HC   HA31    27     1.09524   107.26506   -77.36379
   32    30 S   HC   HA32    28     1.09497   108.58769    39.08472
   33    29 S   CT   _C18    36     1.87110   100.70123   175.55922
   34    30 S   CO3  _C3_    29     1.52897   113.60699   162.37207
   35    34 S   O2Z  _O31    30     1.26385   115.77044    23.08769
   36    34 S   O2Z  _O32    31     1.26401   114.60974  -156.97839
   37    33 S   CT   _C17    37     1.54184   108.66345    74.06408
   38    37 S   HC   _H7_    38     1.09545   111.79951   -51.64478
   39    33 S   CT   _C19    87     1.53822   104.31925  -165.54374
   40    39 S   HC   _H19    88     1.09670   111.09683    71.00502
   41    39 S   HC   _H20    89     1.09631   112.70300   -51.20700
   42    39 S   HC   _H21    90     1.09458   111.54224  -170.49293
   43    37 S   CO4  _C16    39     1.51865   109.48229  -167.89800
   44    43 S   O    _O43    40     1.22934   122.72835  -134.34868
   45    37 S   OH   _O45    85     1.41717   111.81393    70.02137
   46    45 S   HO   _H22    86     0.97298   107.51605   178.25471
   47    43 S   CT   _C15    41     1.50637   115.13349    50.82578
   48    47 S   HC   _H17    42     1.09544   107.02484    67.97265
   49    47 S   HC   _H18    43     1.09469   109.20628  -173.86815
   50    47 S   CT   _C14    44     1.51991   109.20263   -52.09564
   51    50 S   HC   _H6_    45     1.09491   107.42022   167.11838
   52    33 S   OS   _O44    46     1.43434   108.38517   -47.43069
   53    50 S   OS   _O42    47     1.42224   109.08762   -75.55232
   54    53 S   P2   _P2_    48     1.63333   119.91390  -137.79471
   55    54 S   O2Z  _O41    49     1.51213   107.67590  -176.28121
   56    54 S   O2Z  _O40    50     1.51260   108.66773    51.28174
   57    54 S   OS   _O39    51     1.62479    98.95481   -62.94448
   58    57 S   P2   _P1_    52     1.62626   131.03887   176.60748
   59    58 S   O2Z  _O38    53     1.51185   109.23155    68.65838
   60    58 S   O2Z  _O37    54     1.51298   109.37175   -65.68916
   61    58 S   OS   _O36    55     1.63595    98.81434  -178.81866
   62    61 S   CT   _C13    56     1.41921   118.46771    57.16767
   63    62 S   HC   _H15    57     1.09480   108.27901   -96.02581
   64    62 S   HC   _H16    58     1.09505   110.91026    20.50174
   65    62 S   CT   _C12    59     1.52410   110.17268   143.91481
   66    65 S   HC   _H5_    60     1.09468   109.45742    59.57744
   67    65 S   CT   _C11    61     1.52670   113.60422   -65.33836
   68    67 S   HC   _H4_    62     1.09302   114.50942    34.74462
   69    67 S   CT   _C10    63     1.51209   102.58444   -88.73031
   70    69 S   HC   _H13    64     1.09617   110.13380    81.05751
   71    69 S   HC   _H14    65     1.09437   114.13795  -156.71732
   72    67 S   OH   _O46    83     1.42809   110.18049   156.69476
   73    72 S   HO   _H23    84     0.97467   108.26923   -51.82744
   74    69 S   CO   _C9_    66     1.52467   101.46788   -36.63010
   75    74 S   HC   _H3_    67     1.09716   109.61130   -82.43582
   76    74 S   N*   _N4_    68     1.46479   113.51299   155.76544
   77    65 S   OS   _O35    82     1.44229   107.65589   177.14220
   78    76 S   CM   _C6_    69     1.38142   120.15158   -84.32672
   79    78 S   HC   _H11    70     1.08392   116.30183    -0.04423
   80    78 S   CM   _C5_    71     1.33818   123.77872  -179.92598
   81    80 S   C    _C8_    72     1.48465   118.29577    -0.31714
   82    81 S   O    _O34    73     1.22770   121.65560   179.44362
   83    80 S   CT   _C4_    78     1.49460   123.59481   179.41083
   84    83 S   HC   _H8_    79     1.09478   110.45976   119.75814
   85    83 S   HC   _H9_    80     1.09538   111.92202    -0.22029
   86    83 S   HC   _H10    81     1.09479   110.47412  -120.12139
   87    81 S   NNB  _N5_    74     1.38186   114.95081    -0.90784
   88    87 S   H    _H12    75     1.01487   116.75374   179.80617
   89    76 S   C    _C7_    76     1.40178   118.54707    93.33105
   90    89 S   O    _O33    77     1.23228   124.33607    -1.12204
  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  11   5   4   3
  15   2   1   1  14   7   7   3   2   1  10   5   3   1   7   5
   4   7   3   2   5   7   3   2   5   7   3   2   7  10   5   4
  12   6  10   7  10   6   5   3   1   9   4  10   2  11   4   9
   9   4   4   2   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    52    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    50    52    45    39    40    41    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    43    44    47    50    51    52    53    45    46    39    40    41    42  
   35    36  
   36  
    0  
   38    43    44    47    48    49    50    52    45    46    39    40    41    42  
   43    44    47    52    45    46    39  
   40    41    42    43    45    50    52  
   41    42    52  
   42    52  
   52  
   44    47    48    49    50    51    52    53    45    46  
   47    48    49    50    45  
   46    47    52  
    0  
   48    49    50    51    52    53    54  
   49    50    51    52    53  
   50    51    52    53  
   51    52    53    54    55    56    57  
   52    53    54  
   53    54  
   54    55    56    57    58  
   55    56    57    58    59    60    61  
   56    57    58  
   57    58  
   58    59    60    61    62  
   59    60    61    62    63    64    65  
   60    61    62  
   61    62  
   62    63    64    65    66    67    77  
   63    64    65    66    67    68    69    74    77    72  
   64    65    66    67    77  
   65    66    67    77  
   66    67    68    69    70    71    74    75    76    77    72    73  
   67    68    69    74    77    72  
   68    69    70    71    74    75    76    77    72    73  
   69    70    71    74    77    72    73  
   70    71    74    75    76    78    89    77    72    73  
   71    74    75    76    77    72  
   74    75    76    77    72  
   73    74    77  
    0  
   75    76    78    79    80    87    89    90    77  
   76    78    89    77  
   78    79    80    81    87    88    89    90    83    77  
   78    89  
   79    80    81    82    87    89    90    83    84    85    86  
   80    81    89    83  
   81    82    87    88    89    83    84    85    86  
   82    87    88    89    90    83    84    85    86  
   87    88    89    83  
   84    85    86    87  
   85    86  
   86  
    0  
   88    89    90  
   89    90  
   90  
    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   0.348900   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   45   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   46   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   47   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5000   0.0660   0.392500   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   53   2.8500   0.1400  -0.632500   1.7660   1.5600   0.020110767  -0.896042159
   54   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   55   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   56   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   57   2.8500   0.1400  -0.022200   1.5900   1.4000   0.020110767  -0.896042159
   58   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   59   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   60   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   61   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   62   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.1200   0.1700  -0.655000   1.7660   1.5600   0.021068034  -0.322181743
   73   0.0000   0.0000   0.390000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.5000   0.0660   0.510000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0500   0.100000   1.3810   1.2100   0.008598240   0.268726247
   76   3.2500   0.1700  -0.600000   1.8100   1.6000   0.054801302  -1.445846770
   77   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5000   0.0800   0.080000   2.0020   1.7750   0.023028004  -0.852763146
   79   2.5000   0.0500   0.100000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0800  -0.070000   2.0020   1.7750   0.023028004  -0.852763146
   81   3.7500   0.1050   0.450000   1.9250   1.7000   0.001000000  -0.126889456
   82   2.9600   0.2100  -0.420000   1.5250   1.4250   0.001000000  -1.480495490
   83   3.5000   0.0800  -0.140000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   87   3.2500   0.1700  -0.510000   1.8100   1.6000   0.054801302  -1.445846770
   88   0.5000   0.0300   0.360000   1.5900   1.4000   0.030040813  -0.651083722
   89   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   90   2.9600   0.2100  -0.400000   1.5250   1.4250   0.001000000  -1.480495490
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   268.000  1.529
   33    52   320.000  1.410
   33    39   268.000  1.529
   37    38   340.000  1.090
   37    43   317.000  1.522
   37    45   320.000  1.410
   43    44   570.000  1.229
   43    47   317.000  1.522
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   268.000  1.529
   50    51   340.000  1.090
   50    52   320.000  1.410
   50    53   320.000  1.410
   53    54   230.000  1.697
   54    55   525.000  1.480
   54    56   525.000  1.480
   54    57   230.000  1.697
   57    58   230.000  1.697
   58    59   525.000  1.480
   58    60   525.000  1.480
   58    61   230.000  1.697
   61    62   320.000  1.410
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   268.000  1.529
   65    66   340.000  1.090
   65    67   268.000  1.529
   65    77   320.000  1.410
   67    68   340.000  1.090
   67    69   268.000  1.529
   67    72   320.000  1.410
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    74   250.000  1.527
   74    75   340.000  1.090
   74    76   275.000  1.479
   74    77   320.000  1.380
   76    78   448.000  1.365
   76    89   418.000  1.388
   78    79   340.000  1.080
   78    80   549.000  1.340
   80    81   410.000  1.444
   80    83   317.000  1.510
   81    82   570.000  1.229
   81    87   418.000  1.388
   87    88   434.000  1.010
   87    89   418.000  1.388
   89    90   570.000  1.229
   83    84   340.000  1.090
   83    85   340.000  1.090
   83    86   340.000  1.090
   72    73   553.000  0.945
   45    46   553.000  0.945
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  111.63000
   29    33    52    85.00000  114.68000
   29    33    39    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    43    63.00000  111.10000
   33    37    45    50.00000  109.50000
   33    52    50    60.00000  109.50000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   37    43    44    80.00000  120.40000
   37    43    47    70.00000  116.00000
   37    45    46    55.00000  108.50000
   43    37    38    35.00000  109.50000
   43    47    48    35.00000  109.50000
   43    47    49    35.00000  109.50000
   43    47    50    63.00000  111.10000
   47    43    44    80.00000  120.40000
   47    50    51    37.50000  110.70000
   47    50    52    50.00000  109.50000
   47    50    53    50.00000  109.50000
   49    47    48    33.00000  107.80000
   50    47    48    37.50000  110.70000
   50    47    49    37.50000  110.70000
   50    53    54   100.00000  120.50000
   52    33    37    50.00000  109.50000
   52    50    51    35.00000  109.50000
   53    50    51    35.00000  109.50000
   53    50    52   110.00000  112.65000
   53    54    55   100.00000  108.23000
   53    54    56   100.00000  108.23000
   53    54    57    45.00000  102.60000
   54    57    58    50.00000  132.62000
   56    54    55   140.00000  119.90000
   57    54    55   100.00000  108.23000
   57    54    56   100.00000  108.23000
   57    58    59   100.00000  108.23000
   57    58    60   100.00000  108.23000
   57    58    61    45.00000  102.60000
   58    61    62   100.00000  120.50000
   60    58    59   140.00000  119.90000
   61    58    59   100.00000  108.23000
   61    58    60   100.00000  108.23000
   61    62    63    35.00000  109.50000
   61    62    64    35.00000  109.50000
   61    62    65    50.00000  109.50000
   62    65    66    37.50000  110.70000
   62    65    67    58.35000  112.70000
   62    65    77    50.00000  109.50000
   64    62    63    33.00000  107.80000
   65    62    63    37.50000  110.70000
   65    62    64    37.50000  110.70000
   65    67    68    37.50000  110.70000
   65    67    69    58.35000  112.70000
   65    67    72    50.00000  109.50000
   65    77    74    60.00000  109.50000
   67    65    66    37.50000  110.70000
   67    69    70    37.50000  110.70000
   67    69    71    37.50000  110.70000
   67    69    74    75.00000  109.43000
   67    72    73    55.00000  108.50000
   69    67    68    37.50000  110.70000
   69    74    75    45.00000  112.01100
   69    74    76    75.00000  107.44000
   69    74    77    90.00000  108.56700
   71    69    70    33.00000  107.80000
   74    69    70    45.00000  108.72000
   74    69    71    45.00000  108.72000
   74    76    78    70.00000  121.20000
   74    76    89    70.00000  117.60000
   76    74    75    55.00000  103.44000
   76    78    79    35.00000  119.10000
   76    78    80    70.00000  121.20000
   76    89    87    70.00000  118.60000
   76    89    90    80.00000  120.60000
   78    80    81    70.00000  118.70000
   78    80    83    70.00000  124.00000
   80    78    79    35.00000  120.00000
   80    81    82    80.00000  125.30000
   80    81    87    70.00000  114.10000
   80    83    84    35.00000  109.50000
   80    83    85    35.00000  109.50000
   80    83    86    35.00000  109.50000
   81    87    88    35.00000  116.80000
   81    87    89    70.00000  126.40000
   87    81    82    80.00000  120.60000
   87    89    90    80.00000  120.60000
   89    76    78    70.00000  121.60000
   89    87    88    35.00000  116.80000
   83    80    81    70.00000  119.70000
   85    83    84    33.00000  107.80000
   86    83    84    33.00000  107.80000
   86    83    85    33.00000  107.80000
   77    65    66    35.00000  109.50000
   77    65    67    50.00000  109.50000
   77    74    75    35.00000  109.50000
   77    74    76   105.00000  106.22000
   72    67    68    35.00000  109.50000
   72    67    69    50.00000  109.50000
   45    37    38    35.00000  109.50000
   45    37    43    90.00000  109.61100
   39    33    37    58.35000  112.70000
   39    33    52    50.00000  109.50000
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    52   0.13850  1.0 1.0
   24    29    33    52  -1.34450 -1.0 2.0
   24    29    33    52   0.57400  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    37    38   0.15000  1.0 3.0
   29    33    37    43   0.56750  1.0 1.0
   29    33    37    43  -0.07550 -1.0 2.0
   29    33    37    43   0.20000  1.0 3.0
   29    33    37    45   0.56750  1.0 1.0
   29    33    37    45  -0.07550 -1.0 2.0
   29    33    37    45   0.20000  1.0 3.0
   29    33    52    50   0.14700  1.0 1.0
   29    33    52    50  -1.16150 -1.0 2.0
   29    33    52    50   0.48700  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   33    37    43    44   0.30150 -1.0 2.0
   33    37    43    47   0.60050  1.0 1.0
   33    37    43    47   0.05600 -1.0 2.0
   33    37    43    47   0.26150  1.0 3.0
   33    37    45    46  -0.11600  1.0 1.0
   33    37    45    46  -0.09450 -1.0 2.0
   33    37    45    46   0.21250  1.0 3.0
   37    33    52    50   0.06250  1.0 1.0
   37    33    52    50  -0.01100 -1.0 2.0
   37    33    52    50   0.28050  1.0 3.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    42   0.15000  1.0 3.0
   37    43    47    48   0.00000  1.0 1.0
   37    43    47    49   0.00000  1.0 1.0
   37    43   -47    50   0.60050  1.0 1.0
   37    43   -47    50   0.05600 -1.0 2.0
   37    43   -47    50   0.26150  1.0 3.0
   38    37    43    44   0.00000  1.0 1.0
   38    37    43    47   0.00000  1.0 1.0
   38    37    45    46   0.19450  1.0 3.0
   43    37    45    46   0.91850  1.0 1.0
   43    37    45    46   0.57950  1.0 3.0
   43    47    50    51  -0.11250  1.0 3.0
   43    47    50    52  -0.09450  1.0 1.0
   43    47    50    52  -1.12950 -1.0 2.0
   43    47    50    52   0.54000  1.0 3.0
   43    47    50    53  -0.09450  1.0 1.0
   43    47    50    53  -1.12950 -1.0 2.0
   43    47    50    53   0.54000  1.0 3.0
   44    43    47    48   0.00000  1.0 1.0
   44    43    47    49   0.00000  1.0 1.0
   44    43    47    50   0.30150 -1.0 2.0
   47    50   -52    33   0.06250  1.0 1.0
   47    50   -52    33  -0.01100 -1.0 2.0
   47    50   -52    33   0.28050  1.0 3.0
   47    50    53    54  -2.65550  1.0 1.0
   47    50    53    54  -0.22350 -1.0 2.0
   47    50    53    54   0.24150  1.0 3.0
   48    47    50    51   0.15000  1.0 3.0
   48    47    50    52   0.23400  1.0 3.0
   48    47    50    53   0.23400  1.0 3.0
   49    47    50    51   0.15000  1.0 3.0
   49    47    50    52   0.23400  1.0 3.0
   49    47    50    53   0.23400  1.0 3.0
   50    53    54    55   0.00000  1.0 1.0
   50    53    54    56   0.00000  1.0 1.0
   50    53    54    57   0.05050  1.0 1.0
   50    53    54    57  -1.30700 -1.0 2.0
   50    53    54    57   0.91550  1.0 3.0
   51    50    52    33   0.37050  1.0 3.0
   51    50    53    54   0.03000  1.0 3.0
   52    33    37    38   0.23400  1.0 3.0
   52    33   -37    43  -0.09450  1.0 1.0
   52    33   -37    43  -1.12950 -1.0 2.0
   52    33   -37    43   0.54000  1.0 3.0
   52    33    37    45   3.69350  1.0 1.0
   52    33    37    45  -1.82950 -1.0 2.0
   52    33    39    40   0.23400  1.0 3.0
   52    33    39    41   0.23400  1.0 3.0
   52    33    39    42   0.23400  1.0 3.0
   52    50    53    54   0.37500  1.0 3.0
   53    50    52    33  -0.81800  1.0 1.0
   53    54    57    58   0.15000  1.0 3.0
   54    57    58    59   0.50000  1.0 3.0
   54    57    58    60   0.50000  1.0 3.0
   54    57    58    61   0.15000  1.0 3.0
   55    54    57    58   0.50000  1.0 3.0
   56    54    57    58   0.50000  1.0 3.0
   57    58    61    62   0.05050  1.0 1.0
   57    58    61    62  -1.30700 -1.0 2.0
   57    58    61    62   0.91550  1.0 3.0
   58    61    62    63   0.03000  1.0 3.0
   58    61    62    64   0.03000  1.0 3.0
   58    61    62    65  -2.65550  1.0 1.0
   58    61    62    65  -0.22350 -1.0 2.0
   58    61    62    65   0.24150  1.0 3.0
   59    58    61    62   0.00000  1.0 1.0
   60    58    61    62   0.00000  1.0 1.0
   61    62    65    66   0.23400  1.0 3.0
   61    62    65    67   0.62750  1.0 1.0
   61    62    65    67  -0.30950 -1.0 2.0
   61    62    65    67   0.27300  1.0 3.0
   61    62    65    77   1.11900  1.0 1.0
   61    62    65    77  -1.16350 -1.0 2.0
   61    62    65    77  -0.34150  1.0 3.0
   62    65    67    68   0.15000  1.0 3.0
   62    65    67    69   0.56750  1.0 1.0
   62    65    67    69  -0.07550 -1.0 2.0
   62    65    67    69   0.20000  1.0 3.0
   62    65    67    72   0.86500  1.0 1.0
   62    65    67    72  -0.17500 -1.0 2.0
   62    65    67    72   0.20800  1.0 3.0
   62    65    77    74   0.06250  1.0 1.0
   62    65    77    74  -0.01100 -1.0 2.0
   62    65    77    74   0.28050  1.0 3.0
   63    62    65    66   0.15000  1.0 3.0
   63    62    65    67   0.15000  1.0 3.0
   63    62    65    77   0.23400  1.0 3.0
   64    62    65    66   0.15000  1.0 3.0
   64    62    65    67   0.15000  1.0 3.0
   64    62    65    77   0.23400  1.0 3.0
   65    67    69    70   0.15000  1.0 3.0
   65    67    69    71   0.15000  1.0 3.0
   65    67   -69    74   3.97050  1.0 1.0
   65    67    72    73  -0.11600  1.0 1.0
   65    67    72    73  -0.09450 -1.0 2.0
   65    67    72    73   0.21250  1.0 3.0
   66    65    67    68   0.15000  1.0 3.0
   66    65    67    69   0.15000  1.0 3.0
   66    65    67    72   0.23400  1.0 3.0
   66    65    77    74   0.37050  1.0 3.0
   67    65   -77    74   0.06250  1.0 1.0
   67    65   -77    74  -0.01100 -1.0 2.0
   67    65   -77    74   0.28050  1.0 3.0
   67    69    74    75   0.15000  1.0 3.0
   67    69    74    76  -0.27100  1.0 1.0
   67    69    74    76  -0.01700 -1.0 2.0
   67    69    74    76  -0.48600  1.0 3.0
   67    69   -74    77   0.62750  1.0 1.0
   67    69   -74    77  -0.30950 -1.0 2.0
   67    69   -74    77   0.27300  1.0 3.0
   68    67    69    70   0.15000  1.0 3.0
   68    67    69    71   0.15000  1.0 3.0
   68    67    69    74   0.15000  1.0 3.0
   68    67    72    73   0.19450  1.0 3.0
   69    67    72    73  -0.11600  1.0 1.0
   69    67    72    73  -0.09450 -1.0 2.0
   69    67    72    73   0.21250  1.0 3.0
   69    74    76    78   2.08450  1.0 1.0
   69    74    76    78  -0.39300 -1.0 2.0
   69    74    76    78   0.23400  1.0 3.0
   69    74    76    89  -0.43950  1.0 1.0
   69    74    76    89  -0.08100 -1.0 2.0
   69    74    76    89   0.03350  1.0 3.0
   69    74   -77    65   0.06250  1.0 1.0
   69    74   -77    65  -0.01100 -1.0 2.0
   69    74   -77    65   0.28050  1.0 3.0
   70    69    74    75   0.15000  1.0 3.0
   70    69    74    76   0.15000  1.0 3.0
   70    69    74    77   0.23400  1.0 3.0
   71    69    74    75   0.15000  1.0 3.0
   71    69    74    76   0.15000  1.0 3.0
   71    69    74    77   0.23400  1.0 3.0
   74    76    78    79   1.88100 -1.0 2.0
   74    76    78    80  -0.88150  1.0 1.0
   74    76    78    80   2.95600 -1.0 2.0
   74    76    89    87   3.62500 -1.0 2.0
   74    76    89    90   3.04450 -1.0 2.0
   75    74    76    78   0.00000  1.0 1.0
   75    74    76    89   0.00000  1.0 1.0
   75    74    77    65   0.37050  1.0 3.0
   76    74    77    65  -2.37750  1.0 1.0
   76    74    77    65  -0.08150 -1.0 2.0
   76    74    77    65   0.59000  1.0 3.0
   76    78    80    81   7.00000 -1.0 2.0
   76    78    80    83   7.00000 -1.0 2.0
   78    76    89    87   3.62500 -1.0 2.0
   78    76    89    90   2.67200 -1.0 2.0
   78    80    81    82   1.00000 -1.0 2.0
   78    80   -81    87   1.50000 -1.0 2.0
   78    80    83    84   0.00000  1.0 1.0
   78    80    83    85   0.00000  1.0 1.0
   78    80    83    86   0.00000  1.0 1.0
   79    78    80    81   7.00000 -1.0 2.0
   79    78    80    83   7.00000 -1.0 2.0
   80    81    87    88   1.52500 -1.0 2.0
   80    81    87    89   7.00000 -1.0 2.0
   81    80    83    84   0.15000  1.0 3.0
   81    80    83    85   0.15000  1.0 3.0
   81    80    83    86   0.15000  1.0 3.0
   81    87   -89    76   3.00000 -1.0 2.0
   81    87    89    90   3.04450 -1.0 2.0
   82    81    87    88   2.45000 -1.0 2.0
   82    81    87    89   3.04450 -1.0 2.0
   88    87    89    76   2.56700 -1.0 2.0
   88    87    89    90   2.45000 -1.0 2.0
   89    76    78    79   1.44600  1.0 1.0
   89    76   -78    80  -0.18900  1.0 1.0
   89    76   -78    80   1.70900 -1.0 2.0
   83    80    81    82  -0.64400  1.0 1.0
   83    80    81    82   0.26850 -1.0 2.0
   83    80    81    87   1.50000 -1.0 2.0
   77    65    67    68   0.23400  1.0 3.0
   77    65   -67    69   0.62750  1.0 1.0
   77    65   -67    69  -0.30950 -1.0 2.0
   77    65   -67    69   0.27300  1.0 3.0
   77    65    67    72   3.69350  1.0 1.0
   77    65    67    72  -1.82950 -1.0 2.0
   77    74    76    78  -0.28000  1.0 1.0
   77    74    76    78  -1.16550 -1.0 2.0
   77    74    76    89  -2.75650  1.0 1.0
   77    74    76    89  -1.18150 -1.0 2.0
   77    74    76    89   0.81900  1.0 3.0
   72    67    69    70   0.23400  1.0 3.0
   72    67    69    71   0.23400  1.0 3.0
   72    67    69    74   0.86500  1.0 1.0
   72    67    69    74  -0.17500 -1.0 2.0
   72    67    69    74   0.20800  1.0 3.0
   45    37    43    44   0.30150 -1.0 2.0
   45    37    43    47   0.55300  1.0 1.0
   45    37    43    47   1.25850 -1.0 2.0
   45    37    43    47  -0.23600  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    43  -0.95700  1.0 1.0
   39    33    37    43  -0.18200 -1.0 2.0
   39    33    37    43   0.29450  1.0 3.0
   39    33    37    45   0.86500  1.0 1.0
   39    33    37    45  -0.17500 -1.0 2.0
   39    33    37    45   0.20800  1.0 3.0
   39    33    52    50   0.06250  1.0 1.0
   39    33    52    50  -0.01100 -1.0 2.0
   39    33    52    50   0.28050  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
   35    30    34    36  10.50000 -1.0 2.0
   37    47    43    44  10.50000 -1.0 2.0
   78    89    76    74   1.00000 -1.0 2.0
   76    79    78    80   1.10000 -1.0 2.0
   81    83    80    78   1.10000 -1.0 2.0
   80    87    81    82  10.50000 -1.0 2.0
   88    81    87    89   1.00000 -1.0 2.0
   76    87    89    90  10.50000 -1.0 2.0
END
