* LIGAND DATABASE FILE (OPLS2005)
*
001      84    85    158    249     472
    1     0 S   NP   _N1_     1    29.34982    99.41651   -21.93075
    2     1 S   H    _HN1     2     1.02846    54.92690   -11.23126
    3     1 S   H    _H1_     3     1.02952    53.54890   155.32440
    4     1 S   H    _H2_     4     1.02818   112.23200  -108.47700
    5     1 S   CT   _CA1     5     1.50524   135.77439    73.89172
    6     5 S   HC   _HA1     6     1.09700   104.49931   121.19411
    7     5 S   CO3  _C1_     7     1.54267   110.94399     5.55608
    8     7 S   O2Z  _O11     8     1.25989   116.78524  -118.53176
    9     7 S   O2Z  _O12     9     1.26549   113.71484    60.46734
   10     5 S   CT   _CB1    10     1.53062   106.94935  -122.89841
   11    10 S   HC   HB11    11     1.09858   109.67908   -42.94111
   12    10 S   HC   HB12    12     1.09764   110.41923    73.71562
   13    10 S   CT   _CG1    13     1.53013   112.39037  -163.41657
   14    13 S   HC   HG11    14     1.09435   111.18255   -66.48470
   15    13 S   HC   HG12    15     1.09673   109.49746    52.65991
   16    13 S   C    _CD1    16     1.51807   111.74303   173.16631
   17    16 S   O    _OE1    17     1.22755   123.15399    18.31507
   18    16 S   N    _N2_    18     1.38538   111.90516  -161.69306
   19    18 S   H    _HN2    19     1.01759   118.91618    -0.32143
   20    18 S   CT1  _CA2    20     1.46262   123.70885   176.43421
   21    20 S   HC   _HA2    21     1.09720   109.18690    12.74385
   22    20 S   C    _C2_    22     1.53785   109.33038  -103.17622
   23    22 S   O    _O2_    23     1.23109   122.07420  -151.82731
   24    20 S   CT   _CB2    32     1.53356   111.20040   134.73197
   25    24 S   HC   HB21    33     1.09591   109.50279    57.58192
   26    24 S   HC   HB22    34     1.09489   110.63836   176.45381
   27    22 S   N    _N3_    24     1.38252   114.16740    35.55118
   28    27 S   H    _HN3    25     1.01488   119.65477    -3.22410
   29    24 S   S    _SG2    35     1.82862   111.45930   -63.47541
   30    27 S   CT   _CA3    26     1.45273   123.40620   177.40829
   31    30 S   HC   HA31    27     1.09546   107.49208   -65.17411
   32    30 S   HC   HA32    28     1.09552   108.03572    51.31188
   33    29 S   CT   _C6_    36     1.84493    99.36561   160.63147
   34    33 S   HC   _H4_    37     1.09415   107.07382   -41.88566
   35    30 S   CO3  _C3_    29     1.53013   113.98246   173.26524
   36    35 S   O2Z  _O31    30     1.26402   116.09424    -2.19642
   37    35 S   O2Z  _O32    31     1.26434   114.41000   177.87468
   38    33 S   CM   _C7_    38     1.51063   107.88080    77.31928
   39    38 S   HC   _H10    39     1.08883   116.01255    63.67639
   40    33 S   CT   _C5_    46     1.54811   110.72493  -160.19150
   41    40 S   HC   _H3_    47     1.09997   108.97174   -64.58785
   42    38 S   CM   _C8_    40     1.34125   124.90077  -117.14931
   43    40 S   CO4  _C10    48     1.53258   113.31206    53.42721
   44    43 S   O    _O36    49     1.23375   119.97080  -120.97469
   45    40 S   CT   _C4_    81     1.53214   112.38528   176.82652
   46    45 S   HC   _H7_    82     1.09547   111.41253   -54.25473
   47    45 S   HC   _H8_    83     1.09459   111.30784    66.37457
   48    45 S   HC   _H9_    84     1.09577   110.86870  -173.96168
   49    42 S   CO3  _C9_    41     1.54997   122.28448  -179.46259
   50    49 S   O2Z  _O34    42     1.26266   116.75862     0.58784
   51    49 S   O2Z  _O33    43     1.26757   113.93380  -179.55677
   52    42 S   OH   _O35    44     1.38293   121.56354     0.51282
   53    52 S   HO   _H11    45     0.97606   106.02755   179.50268
   54    43 S   CT   _C11    50     1.52266   118.68118    61.84739
   55    54 S   HC   _H12    51     1.09547   107.91568    84.84177
   56    54 S   HC   _H13    52     1.09069   109.39227   -32.06349
   57    54 S   CT   _C12    53     1.53305   111.33080  -154.01468
   58    57 S   HC   _H14    54     1.09573   107.42475   -65.54100
   59    57 S   HC   _H15    55     1.09754   109.79316    49.71715
   60    57 S   CT   _C13    56     1.53950   112.72796   172.96006
   61    60 S   HC   _H5_    57     1.09516   108.75793    41.22938
   62    60 S   CO4  _C21    58     1.54324   111.76277   -77.87309
   63    62 S   O    _O38    59     1.23203   122.49007    14.77733
   64    62 S   CT   _C20    60     1.52513   117.76024  -169.88024
   65    64 S   HC   _H22    61     1.09595   108.44610   165.52099
   66    64 S   HC   _H23    62     1.09500   107.65041   -78.63883
   67    64 S   CT   _C19    63     1.53073   113.26272    44.43553
   68    67 S   HC   _H20    64     1.09825   109.25810    73.07620
   69    67 S   HC   _H21    65     1.09662   109.82736  -171.12927
   70    67 S   CT   _C18    66     1.52585   110.90731   -48.18393
   71    70 S   CO4  _C17    67     1.51793   115.92331   168.19289
   72    71 S   O    _O37    68     1.22403   124.54163    42.29958
   73    70 S   CT   _C22    77     1.53880   111.56669   -69.45455
   74    73 S   HC   _H24    78     1.09316   112.85923    60.86160
   75    73 S   HC   _H25    79     1.09682   110.21164   -59.01825
   76    73 S   HC   _H26    80     1.09532   112.31481  -177.46356
   77    71 S   CT   _C16    69     1.51673   111.45834  -139.58952
   78    77 S   HC   _H18    70     1.09316   109.03793   117.70447
   79    77 S   HC   _H19    71     1.09211   111.02169  -119.94088
   80    77 S   CT   _C15    72     1.53477   103.02617    -0.42978
   81    80 S   HC   _H16    73     1.09418   110.53246   147.35316
   82    80 S   HC   _H17    74     1.09547   111.00210   -93.14571
   83    60 S   CT   _C14    75     1.53273   111.69218   163.82386
   84    83 S   HC   _H6_    76     1.10263   106.62223    62.84465
  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   9   5   4   3
  15   7   2   1   1  11   4  12   7   5  12   5   4   2   1   1
   4   2   1   1   1   9   5   4  11   5   4  16   7  11   5   9
   5   4  13   5   4  14  13   6   7   3   2   1   7   5   4   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    40    41    43    45  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    49    52    40    41    43    44    54    45    46    47    48  
   38    39    42    40    41    43    45  
   36    37  
   37  
    0  
   39    42    49    50    51    52    53    40    41    43    45  
   42    49    52    40  
   41    43    44    54    55    56    57    45    46    47    48    42  
   43    44    54    45    46    47    48  
   49    50    51    52    53  
   44    54    55    56    57    58    59    60    45    46    47    48  
   54    55    56    57    45  
   46    47    48    54  
   47    48  
   48  
    0  
   50    51    52    53  
   51    52  
   52  
   53  
    0  
   55    56    57    58    59    60    61    62    83  
   56    57    58    59    60  
   57    58    59    60  
   58    59    60    61    62    63    64    70    80    83    84  
   59    60    61    62    83  
   60    61    62    83  
   61    62    63    64    65    66    67    70    71    77    80    81    82    83    84    73  
   62    63    64    70    80    83    84  
   63    64    65    66    67    68    69    70    80    83    84  
   64    65    66    67    83  
   65    66    67    68    69    70    71    83    73  
   66    67    68    69    70  
   67    68    69    70  
   68    69    70    71    72    77    80    83    84    73    74    75    76  
   69    70    71    83    73  
   70    71    83    73  
   71    72    77    78    79    80    81    82    83    84    73    74    75    76  
   72    77    78    79    80    81    82    83    84    73    74    75    76  
   77    78    79    80    83    73  
   74    75    76    77    80    83    84  
   75    76    83  
   76    83  
   83  
   78    79    80    81    82    83    84  
   79    80    81    82    83  
   80    81    82    83  
   81    82    83    84  
   82    83    84  
   83    84  
   84  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   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   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760  -0.261500   2.0020   1.7750   0.023028004  -0.852763146
   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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   50   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   51   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   52   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   53   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
   54   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   64   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   71   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   72   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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   317.000  1.510
   33    40   268.000  1.529
   38    39   340.000  1.080
   38    42   549.000  1.340
   42    49   230.000  1.545
   42    52   510.000  1.338
   49    50   656.000  1.250
   49    51   656.000  1.250
   52    53   553.000  0.945
   40    41   340.000  1.090
   40    43   317.000  1.522
   40    45   268.000  1.529
   43    44   570.000  1.229
   43    54   317.000  1.522
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    60   268.000  1.529
   60    61   340.000  1.090
   60    62   317.000  1.522
   60    83   268.000  1.529
   62    63   570.000  1.229
   62    64   317.000  1.522
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   268.000  1.529
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   268.000  1.529
   70    71   317.000  1.522
   70    83   268.000  1.529
   70    73   268.000  1.529
   71    72   570.000  1.229
   71    77   317.000  1.522
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   268.000  1.529
   83    84   340.000  1.090
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    40    75.00000  111.63000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40    41    37.50000  110.70000
   33    40    43    63.00000  111.10000
   33    40    45    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    42    49    55.00000  124.75400
   38    42    52    80.00000  121.38400
   42    38    39    35.00000  120.00000
   42    49    50    85.00000  113.83300
   42    49    51    85.00000  113.83300
   42    52    53    70.00000  107.45700
   51    49    50    80.00000  126.00000
   52    42    49    80.00000  119.00000
   40    33    34    37.50000  110.70000
   40    33    38    70.00000  112.02700
   40    43    44    80.00000  120.40000
   40    43    54    70.00000  116.00000
   40    45    46    37.50000  110.70000
   40    45    47    37.50000  110.70000
   40    45    48    37.50000  110.70000
   43    40    41    35.00000  109.50000
   43    54    55    35.00000  109.50000
   43    54    56    35.00000  109.50000
   43    54    57    63.00000  111.10000
   54    43    44    80.00000  120.40000
   54    57    58    37.50000  110.70000
   54    57    59    37.50000  110.70000
   54    57    60    58.35000  112.70000
   56    54    55    33.00000  107.80000
   57    54    55    37.50000  110.70000
   57    54    56    37.50000  110.70000
   57    60    61    37.50000  110.70000
   57    60    62    63.00000  111.10000
   57    60    83    58.35000  112.70000
   59    57    58    33.00000  107.80000
   60    57    58    37.50000  110.70000
   60    57    59    37.50000  110.70000
   60    62    63    80.00000  120.40000
   60    62    64    70.00000  116.00000
   60    83    70    58.35000  112.70000
   60    83    80    58.35000  112.70000
   60    83    84    37.50000  110.70000
   62    60    61    35.00000  109.50000
   62    64    65    35.00000  109.50000
   62    64    66    35.00000  109.50000
   62    64    67    63.00000  111.10000
   64    62    63    80.00000  120.40000
   64    67    68    37.50000  110.70000
   64    67    69    37.50000  110.70000
   64    67    70    58.35000  112.70000
   66    64    65    33.00000  107.80000
   67    64    65    37.50000  110.70000
   67    64    66    37.50000  110.70000
   67    70    71    63.00000  111.10000
   67    70    83    58.35000  112.70000
   67    70    73    58.35000  112.70000
   69    67    68    33.00000  107.80000
   70    67    68    37.50000  110.70000
   70    67    69    37.50000  110.70000
   70    71    72    80.00000  120.40000
   70    71    77    70.00000  116.00000
   70    83    80    58.35000  112.70000
   70    83    84    37.50000  110.70000
   70    73    74    37.50000  110.70000
   70    73    75    37.50000  110.70000
   70    73    76    37.50000  110.70000
   71    77    78    35.00000  109.50000
   71    77    79    35.00000  109.50000
   71    77    80    63.00000  111.10000
   77    71    72    80.00000  120.40000
   77    80    81    37.50000  110.70000
   77    80    82    37.50000  110.70000
   77    80    83    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    37.50000  110.70000
   80    77    79    37.50000  110.70000
   80    83    84    37.50000  110.70000
   82    80    81    33.00000  107.80000
   83    60    61    37.50000  110.70000
   83    60    62    63.00000  111.10000
   83    70    71    63.00000  111.10000
   83    80    81    37.50000  110.70000
   83    80    82    37.50000  110.70000
   73    70    71    63.00000  111.10000
   73    70    83    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   45    40    41    37.50000  110.70000
   45    40    43    63.00000  111.10000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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   0.00000  1.0 1.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    43   0.56750  1.0 1.0
   29    33    40    43  -0.07550 -1.0 2.0
   29    33    40    43   0.20000  1.0 3.0
   29    33    40    45   0.44750  1.0 1.0
   29    33    40    45  -0.17800 -1.0 2.0
   29    33    40    45   0.20200  1.0 3.0
   33    38    42    49   7.00000 -1.0 2.0
   33    38    42    52   7.00000 -1.0 2.0
   33    40    43    44   0.30150 -1.0 2.0
   33    40    43    54   0.60050  1.0 1.0
   33    40    43    54   0.05600 -1.0 2.0
   33    40    43    54   0.26150  1.0 3.0
   33    40    45    46   0.15000  1.0 3.0
   33    40    45    47   0.15000  1.0 3.0
   33    40    45    48   0.15000  1.0 3.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.15000  1.0 3.0
   34    33    40    43  -0.11250  1.0 3.0
   34    33    40    45   0.15000  1.0 3.0
   38    33    40    41   0.15000  1.0 3.0
   38    33    40    43  -0.98800  1.0 1.0
   38    33    40    43   0.48800 -1.0 2.0
   38    33    40    43   0.76800  1.0 3.0
   38    33    40    45   0.34400  1.0 1.0
   38    33    40    45   0.09450 -1.0 2.0
   38    33    40    45   0.11100  1.0 3.0
   38    42    49    50  -0.04000 -1.0 2.0
   38    42    49    50  -0.29050  1.0 3.0
   38    42    49    51  -0.04000 -1.0 2.0
   38    42    49    51  -0.29050  1.0 3.0
   38    42    52    53  -0.66100  1.0 1.0
   38    42    52    53   1.20850 -1.0 2.0
   38    42    52    53  -0.36000  1.0 3.0
   39    38    42    49   7.00000 -1.0 2.0
   39    38    42    52   7.00000 -1.0 2.0
   49    42    52    53   2.00000 -1.0 2.0
   52    42    49    50   1.68800 -1.0 2.0
   52    42    49    51   1.68800 -1.0 2.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42   0.09850  1.0 1.0
   40    33    38    42   0.15250 -1.0 2.0
   40    33    38    42  -0.50650  1.0 3.0
   40    43    54    55   0.00000  1.0 1.0
   40    43    54    56   0.00000  1.0 1.0
   40    43    54    57   0.60050  1.0 1.0
   40    43    54    57   0.05600 -1.0 2.0
   40    43    54    57   0.26150  1.0 3.0
   41    40    43    44   0.00000  1.0 1.0
   41    40    43    54   0.00000  1.0 1.0
   41    40    45    46   0.15000  1.0 3.0
   41    40    45    47   0.15000  1.0 3.0
   41    40    45    48   0.15000  1.0 3.0
   43    40    45    46  -0.11250  1.0 3.0
   43    40    45    47  -0.11250  1.0 3.0
   43    40    45    48  -0.11250  1.0 3.0
   43    54    57    58  -0.11250  1.0 3.0
   43    54    57    59  -0.11250  1.0 3.0
   43    54    57    60  -0.95700  1.0 1.0
   43    54    57    60  -0.18200 -1.0 2.0
   43    54    57    60   0.29450  1.0 3.0
   44    43    54    55   0.00000  1.0 1.0
   44    43    54    56   0.00000  1.0 1.0
   44    43    54    57   0.30150 -1.0 2.0
   54    57    60    61   0.15000  1.0 3.0
   54    57    60    62  -0.95700  1.0 1.0
   54    57    60    62  -0.18200 -1.0 2.0
   54    57    60    62   0.29450  1.0 3.0
   54    57    60    83   0.56750  1.0 1.0
   54    57    60    83  -0.07550 -1.0 2.0
   54    57    60    83   0.20000  1.0 3.0
   55    54    57    58   0.15000  1.0 3.0
   55    54    57    59   0.15000  1.0 3.0
   55    54    57    60   0.15000  1.0 3.0
   56    54    57    58   0.15000  1.0 3.0
   56    54    57    59   0.15000  1.0 3.0
   56    54    57    60   0.15000  1.0 3.0
   57    60    62    63   0.30150 -1.0 2.0
   57    60    62    64   0.60050  1.0 1.0
   57    60    62    64   0.05600 -1.0 2.0
   57    60    62    64   0.26150  1.0 3.0
   57    60    83    70   0.56750  1.0 1.0
   57    60    83    70  -0.07550 -1.0 2.0
   57    60    83    70   0.20000  1.0 3.0
   57    60    83    80   0.56750  1.0 1.0
   57    60    83    80  -0.07550 -1.0 2.0
   57    60    83    80   0.20000  1.0 3.0
   57    60    83    84   0.15000  1.0 3.0
   58    57    60    61   0.15000  1.0 3.0
   58    57    60    62  -0.11250  1.0 3.0
   58    57    60    83   0.15000  1.0 3.0
   59    57    60    61   0.15000  1.0 3.0
   59    57    60    62  -0.11250  1.0 3.0
   59    57    60    83   0.15000  1.0 3.0
   60    62    64    65   0.00000  1.0 1.0
   60    62    64    66   0.00000  1.0 1.0
   60    62    64    67   0.60050  1.0 1.0
   60    62    64    67   0.05600 -1.0 2.0
   60    62    64    67   0.26150  1.0 3.0
   61    60    62    63   0.00000  1.0 1.0
   61    60    62    64   0.00000  1.0 1.0
   61    60    83    70   0.15000  1.0 3.0
   61    60    83    80   0.15000  1.0 3.0
   61    60    83    84   0.15000  1.0 3.0
   62    60    83    70  -0.95700  1.0 1.0
   62    60    83    70  -0.18200 -1.0 2.0
   62    60    83    70   0.29450  1.0 3.0
   62    60    83    80  -0.95700  1.0 1.0
   62    60    83    80  -0.18200 -1.0 2.0
   62    60    83    80   0.29450  1.0 3.0
   62    60    83    84  -0.11250  1.0 3.0
   62    64    67    68  -0.11250  1.0 3.0
   62    64    67    69  -0.11250  1.0 3.0
   62    64   -67    70  -0.95700  1.0 1.0
   62    64   -67    70  -0.18200 -1.0 2.0
   62    64   -67    70   0.29450  1.0 3.0
   63    62    64    65   0.00000  1.0 1.0
   63    62    64    66   0.00000  1.0 1.0
   63    62    64    67   0.30150 -1.0 2.0
   64    67    70    71  -0.95700  1.0 1.0
   64    67    70    71  -0.18200 -1.0 2.0
   64    67    70    71   0.29450  1.0 3.0
   64    67    70    83   0.56750  1.0 1.0
   64    67    70    83  -0.07550 -1.0 2.0
   64    67    70    83   0.20000  1.0 3.0
   64    67    70    73   0.56750  1.0 1.0
   64    67    70    73  -0.07550 -1.0 2.0
   64    67    70    73   0.20000  1.0 3.0
   65    64    67    68   0.15000  1.0 3.0
   65    64    67    69   0.15000  1.0 3.0
   65    64    67    70   0.15000  1.0 3.0
   66    64    67    68   0.15000  1.0 3.0
   66    64    67    69   0.15000  1.0 3.0
   66    64    67    70   0.15000  1.0 3.0
   67    70    71    72   0.30150 -1.0 2.0
   67    70    71    77   0.60050  1.0 1.0
   67    70    71    77   0.05600 -1.0 2.0
   67    70    71    77   0.26150  1.0 3.0
   67    70   -83    60   0.56750  1.0 1.0
   67    70   -83    60  -0.07550 -1.0 2.0
   67    70   -83    60   0.20000  1.0 3.0
   67    70    83    80   0.56750  1.0 1.0
   67    70    83    80  -0.07550 -1.0 2.0
   67    70    83    80   0.20000  1.0 3.0
   67    70    83    84   0.15000  1.0 3.0
   67    70    73    74   0.15000  1.0 3.0
   67    70    73    75   0.15000  1.0 3.0
   67    70    73    76   0.15000  1.0 3.0
   68    67    70    71  -0.11250  1.0 3.0
   68    67    70    83   0.15000  1.0 3.0
   68    67    70    73   0.15000  1.0 3.0
   69    67    70    71  -0.11250  1.0 3.0
   69    67    70    83   0.15000  1.0 3.0
   69    67    70    73   0.15000  1.0 3.0
   70    71    77    78   0.00000  1.0 1.0
   70    71    77    79   0.00000  1.0 1.0
   70    71   -77    80   0.60050  1.0 1.0
   70    71   -77    80   0.05600 -1.0 2.0
   70    71   -77    80   0.26150  1.0 3.0
   71    70    83    60  -0.95700  1.0 1.0
   71    70    83    60  -0.18200 -1.0 2.0
   71    70    83    60   0.29450  1.0 3.0
   71    70   -83    80  -0.95700  1.0 1.0
   71    70   -83    80  -0.18200 -1.0 2.0
   71    70   -83    80   0.29450  1.0 3.0
   71    70    83    84  -0.11250  1.0 3.0
   71    70    73    74  -0.11250  1.0 3.0
   71    70    73    75  -0.11250  1.0 3.0
   71    70    73    76  -0.11250  1.0 3.0
   71    77    80    81  -0.11250  1.0 3.0
   71    77    80    82  -0.11250  1.0 3.0
   71    77   -80    83  -0.95700  1.0 1.0
   71    77   -80    83  -0.18200 -1.0 2.0
   71    77   -80    83   0.29450  1.0 3.0
   72    71    77    78   0.00000  1.0 1.0
   72    71    77    79   0.00000  1.0 1.0
   72    71    77    80   0.30150 -1.0 2.0
   77    80    83    60   0.56750  1.0 1.0
   77    80    83    60  -0.07550 -1.0 2.0
   77    80    83    60   0.20000  1.0 3.0
   77    80   -83    70   0.56750  1.0 1.0
   77    80   -83    70  -0.07550 -1.0 2.0
   77    80   -83    70   0.20000  1.0 3.0
   77    80    83    84   0.15000  1.0 3.0
   78    77    80    81   0.15000  1.0 3.0
   78    77    80    82   0.15000  1.0 3.0
   78    77    80    83   0.15000  1.0 3.0
   79    77    80    81   0.15000  1.0 3.0
   79    77    80    82   0.15000  1.0 3.0
   79    77    80    83   0.15000  1.0 3.0
   81    80    83    60   0.15000  1.0 3.0
   81    80    83    70   0.15000  1.0 3.0
   81    80    83    84   0.15000  1.0 3.0
   82    80    83    60   0.15000  1.0 3.0
   82    80    83    70   0.15000  1.0 3.0
   82    80    83    84   0.15000  1.0 3.0
   83    60    62    63   0.30150 -1.0 2.0
   83    60   -62    64   0.60050  1.0 1.0
   83    60   -62    64   0.05600 -1.0 2.0
   83    60   -62    64   0.26150  1.0 3.0
   83    70    71    72   0.30150 -1.0 2.0
   83    70   -71    77   0.60050  1.0 1.0
   83    70   -71    77   0.05600 -1.0 2.0
   83    70   -71    77   0.26150  1.0 3.0
   83    70    73    74   0.15000  1.0 3.0
   83    70    73    75   0.15000  1.0 3.0
   83    70    73    76   0.15000  1.0 3.0
   73    70    71    72   0.30150 -1.0 2.0
   73    70    71    77   0.60050  1.0 1.0
   73    70    71    77   0.05600 -1.0 2.0
   73    70    71    77   0.26150  1.0 3.0
   73    70    83    60   0.56750  1.0 1.0
   73    70    83    60  -0.07550 -1.0 2.0
   73    70    83    60   0.20000  1.0 3.0
   73    70    83    80   0.56750  1.0 1.0
   73    70    83    80  -0.07550 -1.0 2.0
   73    70    83    80   0.20000  1.0 3.0
   73    70    83    84   0.15000  1.0 3.0
   45    40    43    44   0.30150 -1.0 2.0
   45    40    43    54   0.60050  1.0 1.0
   45    40    43    54   0.05600 -1.0 2.0
   45    40    43    54   0.26150  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
   33    39    38    42  15.00000 -1.0 2.0
   49    52    42    38  15.00000 -1.0 2.0
   50    42    49    51  10.50000 -1.0 2.0
   40    54    43    44  10.50000 -1.0 2.0
   60    64    62    63  10.50000 -1.0 2.0
   70    77    71    72  10.50000 -1.0 2.0
END
