* LIGAND DATABASE FILE (OPLS2005)
*
001      82    85    158    250     459
    1     0 S   NP   _N1_     1    28.61865    95.99356   -20.42550
    2     1 S   H    _HN1     2     1.02780    85.14662   -81.80325
    3     1 S   H    _H1_     3     1.02961    84.79827    27.15074
    4     1 S   H    _H2_     4     1.02838    39.42593   152.13839
    5     1 S   CT   _CA1     5     1.50128   150.15259   150.15441
    6     5 S   HC   _HA1     6     1.09563   105.25966    60.53181
    7     5 S   CO3  _C1_     7     1.53797   112.37917   -59.81492
    8     7 S   O2Z  _O11     8     1.26376   115.00304   -42.05142
    9     7 S   O2Z  _O12     9     1.26228   114.96872   137.28212
   10     5 S   CT   _CB1    10     1.53093   107.43476   178.62556
   11    10 S   HC   HB11    11     1.09826   109.47480   -48.87724
   12    10 S   HC   HB12    12     1.09826   110.32303    67.67270
   13    10 S   CT   _CG1    13     1.53050   112.74107  -169.90583
   14    13 S   HC   HG11    14     1.09545   110.55574   -61.21057
   15    13 S   HC   HG12    15     1.09639   110.01569    58.01364
   16    13 S   C    _CD1    16     1.51805   112.14986   178.30372
   17    16 S   O    _OE1    17     1.22748   123.18572    -4.51501
   18    16 S   N    _N2_    18     1.38678   111.77644   175.64104
   19    18 S   H    _HN2    19     1.01590   119.11819     0.84696
   20    18 S   CT1  _CA2    20     1.46204   123.15337  -179.31758
   21    20 S   HC   _HA2    21     1.09751   109.18416   -13.24388
   22    20 S   C    _C2_    22     1.53399   108.53774  -128.84681
   23    22 S   O    _O2_    23     1.23018   122.16536  -146.63071
   24    20 S   CT   _CB2    32     1.53518   111.91852   108.60568
   25    24 S   HC   HB21    33     1.09587   110.14977    58.08477
   26    24 S   HC   HB22    34     1.09448   109.82563   176.99476
   27    22 S   N    _N3_    24     1.38483   113.39475    40.75777
   28    27 S   H    _HN3    25     1.01527   118.93377    -0.65968
   29    24 S   S    _SG2    35     1.82563   111.69840   -62.64574
   30    27 S   CT   _CA3    26     1.45454   123.47791   174.96300
   31    30 S   HC   HA31    27     1.09521   109.28694    23.52241
   32    30 S   HC   HA32    28     1.09498   107.11640   140.55193
   33    29 S   CT   _C19    36     1.80295   100.25104  -177.83364
   34    33 S   HC   _H3_    37     1.10220   102.33837   -50.20463
   35    30 S   CO3  _C3_    29     1.52928   113.05278   -99.97408
   36    35 S   O2Z  _O31    30     1.26408   115.38461   -44.62841
   37    35 S   O2Z  _O32    31     1.26351   114.99166   136.26896
   38    33 S   CT   _C14    38     1.53010   118.85913  -162.97349
   39    38 S   HC   _H37    39     1.09794   108.10670    79.14663
   40    38 S   CO4  _C6_    40     1.51824    98.85688  -168.95514
   41    40 S   O    _O21    41     1.22225   125.26469  -158.22124
   42    38 S   CT   _C11    64     1.54086   125.87710   -51.79140
   43    42 S   HC   _H32    65     1.10341   103.43022  -177.48713
   44    42 S   HC   _H33    66     1.08536   111.91206   -69.21185
   45    40 S   OS   _O24    42     1.36922   110.82410    25.03945
   46    33 S   CT   _C15    43     1.52734   119.86320    64.95060
   47    46 S   HC   _H38    44     1.09880   107.29297   -84.00965
   48    46 S   CT   _C12    45     1.54253   122.90761    37.85113
   49    48 S   HC   _H34    46     1.09793   108.11331   179.67615
   50    48 S   HC   _H35    47     1.09713   108.76888   -65.83530
   51    48 S   C3T  _C20    48     1.50734   116.19948    58.75287
   52    51 S   C3T  _C17    49     1.52772   115.35153   -89.05571
   53    52 S   HC   _H40    50     1.08102   121.27065    -7.23487
   54    51 S   CT   _C22    79     1.50724   116.80808    79.32543
   55    54 S   HC   _H46    80     1.09419   112.23625  -179.61743
   56    54 S   HC   _H47    81     1.09594   109.71125    61.42431
   57    54 S   HC   _H48    82     1.09094   112.52168   -57.86129
   58    52 S   CT   _C16    51     1.49120   122.59473   146.76127
   59    58 S   HC   _H39    52     1.09484   112.94192    13.97840
   60    51 S   O3T  _O25    78     1.44772   115.91884  -153.00348
   61    58 S   CT   _C13    53     1.53668   110.51009  -112.57457
   62    61 S   HC   _H36    54     1.09618   110.26407   -36.74237
   63    61 S   CM   _C4_    55     1.50025    99.46625  -145.74601
   64    61 S   CT   _C18    62     1.54956   117.20261    88.94020
   65    64 S   HC   _H41    63     1.09981   106.24433    86.03584
   66    63 S   CO4  _C5_    56     1.47794   108.63926    23.16862
   67    66 S   O    _O20    57     1.21751   127.05561   169.32890
   68    63 S   CM   _C7_    59     1.33646   130.42547  -156.29090
   69    68 S   HC   _H28    60     1.08416   121.45507    -0.77253
   70    68 S   HC   _H29    61     1.08549   121.63548   179.64557
   71    64 S   OS   _O26    67     1.44651   108.14268  -157.54798
   72    58 S   OS   _O23    58     1.44106   108.42777   132.14956
   73    71 S   CO4  _C10    68     1.35971   118.02093  -147.39923
   74    73 S   O    _O22    69     1.22217   126.11488     0.42151
   75    73 S   CM   _C9_    70     1.48820   109.38461  -179.65679
   76    75 S   CM   _C8_    71     1.34113   117.40514  -166.31773
   77    76 S   HC   _H30    72     1.08580   120.86429  -179.84934
   78    76 S   HC   _H31    73     1.08524   122.46940     0.57980
   79    75 S   CT   _C21    74     1.49670   120.03936    14.44886
   80    79 S   HC   _H43    75     1.09457   110.70956   -63.38871
   81    79 S   HC   _H44    76     1.09451   110.42001    57.23381
   82    79 S   HC   _H45    77     1.09502   111.87717   176.56179
  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
  16   8   2   1   1  14   8   9   3  12   5   4   6   8   4  11
   5   4  11  14   6   5   3   2   1  12   7   2  12   7   9   8
   2   5   2   3   1   1   5   1   9   3   7   6   2   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    46    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    45    46    47    48    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    45    46    47    48    49    50    51    64    42    43    44  
   38    39    40    45    46    47    48    42  
   36    37  
   37  
    0  
   39    40    41    45    46    47    48    61    64    65    42    43    44    71  
   40    41    45    46    64    42    43    44  
   41    45    46    47    48    64    42    43    44  
   45    46    42  
   43    44    71    73    45    46    58    61    62    63    64    65  
   44    71    61    64    65  
   71    61    64    65  
   46    47    48    49    50    51  
   47    48    49    50    51    52    60    54  
   48    49    50    51  
   49    50    51    52    53    58    60    54    55    56    57  
   50    51    52    60    54  
   51    52    60    54  
   52    53    58    59    61    72    60    54    55    56    57  
   53    58    59    61    62    63    66    72    64    60    54    55    56    57  
   58    59    61    72    60    54  
   55    56    57    58    60  
   56    57    60  
   57    60  
   60  
   59    61    62    63    66    67    72    68    64    65    71    60  
   61    62    63    66    72    64    60  
   61    72  
   62    63    66    67    72    68    69    70    64    65    71    73  
   63    66    72    68    64    65    71  
   66    67    72    68    69    70    64    65    71  
   65    71    73    74    75    66    68    72  
   71    73  
   67    72    68    69    70  
   72    68  
   69    70    72  
   70  
    0  
   73    74    75    76    79  
    0  
   74    75    76    77    78    79    80    81    82  
   75    76    79  
   76    77    78    79    80    81    82  
   77    78    79    80    81    82  
   78    79  
   79  
   80    81    82  
   81    82  
   82  
    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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   42   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   46   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   48   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   52   3.5000   0.0660   0.099700   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660   0.236500   1.9750   1.7500   0.005000000  -0.741685710
   59   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   60   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   61   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   64   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   66   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   67   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   68   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   69   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   70   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   71   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   73   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   74   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   75   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   76   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   77   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   78   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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
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    46   268.000  1.529
   38    39   340.000  1.090
   38    40   317.000  1.522
   38    42   268.000  1.529
   40    41   570.000  1.229
   40    45   214.000  1.327
   45    46   320.000  1.410
   46    47   340.000  1.090
   46    48   268.000  1.529
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    51   275.000  1.510
   51    52   260.000  1.509
   51    60   335.000  1.432
   51    54   275.000  1.510
   52    53   340.000  1.088
   52    58   275.000  1.510
   52    60   335.000  1.432
   58    59   340.000  1.090
   58    61   268.000  1.529
   58    72   320.000  1.410
   61    62   340.000  1.090
   61    63   317.000  1.510
   61    64   268.000  1.529
   63    66   320.000  1.462
   63    68   549.000  1.340
   66    67   570.000  1.229
   66    72   214.000  1.327
   68    69   340.000  1.080
   68    70   340.000  1.080
   64    65   340.000  1.090
   64    42   268.000  1.529
   64    71   320.000  1.410
   42    43   340.000  1.090
   42    44   340.000  1.090
   71    73   214.000  1.327
   73    74   570.000  1.229
   73    75   320.000  1.462
   75    76   549.000  1.340
   75    79   317.000  1.510
   76    77   340.000  1.080
   76    78   340.000  1.080
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    46    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    63.00000  111.10000
   33    38    42    58.35000  112.70000
   33    46    45    50.00000  109.50000
   33    46    47    37.50000  110.70000
   33    46    48    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    40    41    80.00000  120.40000
   38    40    45    81.00000  111.40000
   38    42    64    58.35000  112.70000
   38    42    43    37.50000  110.70000
   38    42    44    37.50000  110.70000
   40    38    39    35.00000  109.50000
   40    45    46    83.00000  116.90000
   45    40    41    83.00000  123.40000
   45    46    47    35.00000  109.50000
   45    46    48    50.00000  109.50000
   46    33    34    37.50000  110.70000
   46    33    38    58.35000  112.70000
   46    48    49    37.50000  110.70000
   46    48    50    37.50000  110.70000
   46    48    51    70.00000  112.37300
   48    46    47    37.50000  110.70000
   48    51    52    60.00000  120.94000
   48    51    60    80.00000  116.47100
   48    51    54    58.35000  112.70000
   50    48    49    33.00000  107.80000
   51    48    49    45.00000  109.38400
   51    48    50    45.00000  109.38400
   51    52    53    37.50000  117.20000
   51    52    58    60.00000  120.94000
   51    52    60    15.00000   60.43100
   51    60    52    15.00000   59.14900
   51    54    55    45.00000  109.38400
   51    54    56    45.00000  109.38400
   51    54    57    45.00000  109.38400
   52    58    59    45.00000  109.38400
   52    58    61    70.00000  112.37300
   52    58    72    50.00000  109.50000
   58    52    53    40.00000  115.04500
   58    61    62    37.50000  110.70000
   58    61    63    70.00000  112.02700
   58    61    64    58.35000  112.70000
   58    72    66    83.00000  116.90000
   61    58    59    37.50000  110.70000
   61    63    66    65.00000  116.34900
   61    63    68    70.00000  124.00000
   61    64    65    37.50000  110.70000
   61    64    42    58.35000  112.70000
   61    64    71    50.00000  109.50000
   63    61    62    35.00000  109.50000
   63    66    67    80.00000  123.72100
   63    66    72    90.00000  111.29400
   63    68    69    35.00000  120.00000
   63    68    70    35.00000  120.00000
   72    58    59    35.00000  109.50000
   72    58    61    50.00000  109.50000
   72    66    67    83.00000  123.40000
   68    63    66    65.00000  118.96000
   70    68    69    35.00000  117.00000
   64    61    62    37.50000  110.70000
   64    61    63    70.00000  112.02700
   64    42    43    37.50000  110.70000
   64    42    44    37.50000  110.70000
   64    71    73    83.00000  116.90000
   42    38    39    37.50000  110.70000
   42    38    40    63.00000  111.10000
   42    64    65    37.50000  110.70000
   44    42    43    33.00000  107.80000
   71    64    65    35.00000  109.50000
   71    64    42    50.00000  109.50000
   71    73    74    83.00000  123.40000
   71    73    75    90.00000  111.29400
   73    75    76    65.00000  118.96000
   73    75    79    65.00000  116.34900
   75    73    74    80.00000  123.72100
   75    76    77    35.00000  120.00000
   75    76    78    35.00000  120.00000
   75    79    80    35.00000  109.50000
   75    79    81    35.00000  109.50000
   75    79    82    35.00000  109.50000
   78    76    77    35.00000  117.00000
   79    75    76    70.00000  124.00000
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
   60    51    52    15.00000   60.43100
   60    52    53    50.00000  114.27700
   60    52    58    80.00000  116.47100
   54    51    52    60.00000  120.94000
   54    51    60    80.00000  116.47100
   56    54    55    33.00000  107.80000
   57    54    55    33.00000  107.80000
   57    54    56    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    46   0.01700  1.0 1.0
   24    29    33    46  -0.23550 -1.0 2.0
   24    29    33    46   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    42   0.44750  1.0 1.0
   29    33    38    42  -0.17800 -1.0 2.0
   29    33    38    42   0.20200  1.0 3.0
   29    33    46    45   0.56750  1.0 1.0
   29    33    46    45  -0.07550 -1.0 2.0
   29    33    46    45   0.20000  1.0 3.0
   29    33    46    47   0.15000  1.0 3.0
   29    33    46    48   0.44750  1.0 1.0
   29    33    46    48  -0.17800 -1.0 2.0
   29    33    46    48   0.20200  1.0 3.0
   33    38    40    41   0.30150 -1.0 2.0
   33    38   -40    45   0.36750  1.0 3.0
   33    38    42    64   0.56750  1.0 1.0
   33    38    42    64  -0.07550 -1.0 2.0
   33    38    42    64   0.20000  1.0 3.0
   33    38    42    43   0.15000  1.0 3.0
   33    38    42    44   0.15000  1.0 3.0
   33    46    48    49   0.15000  1.0 3.0
   33    46    48    50   0.15000  1.0 3.0
   33    46    48    51   0.47050  1.0 1.0
   33    46    48    51   0.03900 -1.0 2.0
   33    46    48    51   0.20100  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40  -0.11250  1.0 3.0
   34    33    38    42   0.15000  1.0 3.0
   34    33    46    45   0.23400  1.0 3.0
   34    33    46    47   0.15000  1.0 3.0
   34    33    46    48   0.15000  1.0 3.0
   38    33   -46    45   0.62750  1.0 1.0
   38    33   -46    45  -0.30950 -1.0 2.0
   38    33   -46    45   0.27300  1.0 3.0
   38    33    46    47   0.15000  1.0 3.0
   38    33    46    48   0.56750  1.0 1.0
   38    33    46    48  -0.07550 -1.0 2.0
   38    33    46    48   0.20000  1.0 3.0
   38    40   -45    46   1.63150  1.0 1.0
   38    40   -45    46   2.92000 -1.0 2.0
   39    38    40    41   0.00000  1.0 1.0
   39    38    40    45   0.00000  1.0 1.0
   39    38    42    64   0.15000  1.0 3.0
   39    38    42    43   0.15000  1.0 3.0
   39    38    42    44   0.15000  1.0 3.0
   40    38    42    64  -0.95700  1.0 1.0
   40    38    42    64  -0.18200 -1.0 2.0
   40    38    42    64   0.29450  1.0 3.0
   40    38    42    43  -0.11250  1.0 3.0
   40    38    42    44  -0.11250  1.0 3.0
   40    45   -46    33  -0.25900  1.0 1.0
   40    45   -46    33  -0.47000 -1.0 2.0
   40    45   -46    33   0.11750  1.0 3.0
   40    45    46    47   0.08050  1.0 3.0
   40    45    46    48  -0.25900  1.0 1.0
   40    45    46    48  -0.47000 -1.0 2.0
   40    45    46    48   0.11750  1.0 3.0
   41    40    45    46   3.00000 -1.0 2.0
   45    46    48    49   0.23400  1.0 3.0
   45    46    48    50   0.23400  1.0 3.0
   45    46    48    51  -0.26800  1.0 1.0
   45    46    48    51   0.69150 -1.0 2.0
   45    46    48    51  -0.48750  1.0 3.0
   46    33    38    39   0.15000  1.0 3.0
   46    33   -38    40  -0.95700  1.0 1.0
   46    33   -38    40  -0.18200 -1.0 2.0
   46    33   -38    40   0.29450  1.0 3.0
   46    33    38    42   0.56750  1.0 1.0
   46    33    38    42  -0.07550 -1.0 2.0
   46    33    38    42   0.20000  1.0 3.0
   46    48    51    52   0.07850  1.0 1.0
   46    48    51    52  -0.03950 -1.0 2.0
   46    48    51    52   0.67350  1.0 3.0
   46    48    51    60   0.02550  1.0 1.0
   46    48    51    60  -0.02600 -1.0 2.0
   46    48    51    60   1.20400  1.0 3.0
   46    48    51    54   0.56750  1.0 1.0
   46    48    51    54  -0.07550 -1.0 2.0
   46    48    51    54   0.20000  1.0 3.0
   47    46    48    49   0.15000  1.0 3.0
   47    46    48    50   0.15000  1.0 3.0
   47    46    48    51   0.15000  1.0 3.0
   48    51    52    53   0.15000  1.0 3.0
   48    51    52    58   0.56750  1.0 1.0
   48    51    52    58  -0.07550 -1.0 2.0
   48    51    52    58   0.20000  1.0 3.0
   48    51   -52    60   0.02550  1.0 1.0
   48    51   -52    60  -0.02600 -1.0 2.0
   48    51   -52    60   1.20400  1.0 3.0
   48    51   -60    52   0.06250  1.0 1.0
   48    51   -60    52  -0.01100 -1.0 2.0
   48    51   -60    52   0.28050  1.0 3.0
   48    51    54    55   0.15000  1.0 3.0
   48    51    54    56   0.15000  1.0 3.0
   48    51    54    57   0.15000  1.0 3.0
   49    48    51    52   0.15000  1.0 3.0
   49    48    51    60   0.23400  1.0 3.0
   49    48    51    54   0.15000  1.0 3.0
   50    48    51    52   0.15000  1.0 3.0
   50    48    51    60   0.23400  1.0 3.0
   50    48    51    54   0.15000  1.0 3.0
   51    52    58    59   0.15000  1.0 3.0
   51    52    58    61   0.07850  1.0 1.0
   51    52    58    61  -0.03950 -1.0 2.0
   51    52    58    61   0.67350  1.0 3.0
   51    52    58    72  -0.26800  1.0 1.0
   51    52    58    72   0.69150 -1.0 2.0
   51    52    58    72  -0.48750  1.0 3.0
   52    51    54    55   0.15000  1.0 3.0
   52    51    54    56   0.15000  1.0 3.0
   52    51    54    57   0.15000  1.0 3.0
   52    58    61    62   0.15000  1.0 3.0
   52    58    61    63   0.34400  1.0 1.0
   52    58    61    63   0.09450 -1.0 2.0
   52    58    61    63   0.11100  1.0 3.0
   52    58    61    64   0.47050  1.0 1.0
   52    58    61    64   0.03900 -1.0 2.0
   52    58    61    64   0.20100  1.0 3.0
   52    58    72    66  -0.25900  1.0 1.0
   52    58    72    66  -0.47000 -1.0 2.0
   52    58    72    66   0.11750  1.0 3.0
   53    52    58    59   0.15000  1.0 3.0
   53    52    58    61   0.15000  1.0 3.0
   53    52    58    72   0.23400  1.0 3.0
   53    52   -60    51   0.36800  1.0 3.0
   58    52   -60    51   0.06250  1.0 1.0
   58    52   -60    51  -0.01100 -1.0 2.0
   58    52   -60    51   0.28050  1.0 3.0
   58    61   -63    66   0.09700  1.0 1.0
   58    61   -63    66   0.15600 -1.0 2.0
   58    61   -63    66  -0.50800  1.0 3.0
   58    61    63    68   0.09850  1.0 1.0
   58    61    63    68   0.15250 -1.0 2.0
   58    61    63    68  -0.50650  1.0 3.0
   58    61    64    65   0.15000  1.0 3.0
   58    61    64    42   0.56750  1.0 1.0
   58    61    64    42  -0.07550 -1.0 2.0
   58    61    64    42   0.20000  1.0 3.0
   58    61    64    71   0.62750  1.0 1.0
   58    61    64    71  -0.30950 -1.0 2.0
   58    61    64    71   0.27300  1.0 3.0
   59    58    61    62   0.15000  1.0 3.0
   59    58    61    63   0.15000  1.0 3.0
   59    58    61    64   0.15000  1.0 3.0
   59    58    72    66   0.08050  1.0 3.0
   61    58   -72    66  -0.25900  1.0 1.0
   61    58   -72    66  -0.47000 -1.0 2.0
   61    58   -72    66   0.11750  1.0 3.0
   61    63    66    67  -0.64400  1.0 1.0
   61    63    66    67   0.26850 -1.0 2.0
   61    63   -66    72  -0.15000  1.0 1.0
   61    63   -66    72   0.89550 -1.0 2.0
   61    63   -66    72  -0.06900  1.0 3.0
   61    63    68    69   7.00000 -1.0 2.0
   61    63    68    70   7.00000 -1.0 2.0
   61    64    42    38   0.56750  1.0 1.0
   61    64    42    38  -0.07550 -1.0 2.0
   61    64    42    38   0.20000  1.0 3.0
   61    64    42    43   0.15000  1.0 3.0
   61    64    42    44   0.15000  1.0 3.0
   61    64    71    73  -0.25900  1.0 1.0
   61    64    71    73  -0.47000 -1.0 2.0
   61    64    71    73   0.11750  1.0 3.0
   62    61    63    66   0.15000  1.0 3.0
   62    61    63    68   0.00000  1.0 1.0
   62    61    64    65   0.15000  1.0 3.0
   62    61    64    42   0.15000  1.0 3.0
   62    61    64    71   0.23400  1.0 3.0
   63    61    64    65   0.15000  1.0 3.0
   63    61    64    42   0.34400  1.0 1.0
   63    61    64    42   0.09450 -1.0 2.0
   63    61    64    42   0.11100  1.0 3.0
   63    61    64    71   0.61850  1.0 1.0
   63    61    64    71  -0.22750 -1.0 2.0
   63    61    64    71   0.15300  1.0 3.0
   63    66   -72    58   2.00000 -1.0 2.0
   66    63    68    69   7.00000 -1.0 2.0
   66    63    68    70   7.00000 -1.0 2.0
   67    66    72    58   3.00000 -1.0 2.0
   72    58    61    62   0.23400  1.0 3.0
   72    58   -61    63   0.61850  1.0 1.0
   72    58   -61    63  -0.22750 -1.0 2.0
   72    58   -61    63   0.15300  1.0 3.0
   72    58    61    64   0.62750  1.0 1.0
   72    58    61    64  -0.30950 -1.0 2.0
   72    58    61    64   0.27300  1.0 3.0
   68    63    66    67   1.00000 -1.0 2.0
   68    63    66    72  -0.56150  1.0 1.0
   68    63    66    72   2.19150 -1.0 2.0
   64    61    63    66   0.09700  1.0 1.0
   64    61    63    66   0.15600 -1.0 2.0
   64    61    63    66  -0.50800  1.0 3.0
   64    61    63    68   0.09850  1.0 1.0
   64    61    63    68   0.15250 -1.0 2.0
   64    61    63    68  -0.50650  1.0 3.0
   64    71    73    74   3.00000 -1.0 2.0
   64    71    73    75   2.00000 -1.0 2.0
   65    64    42    38   0.15000  1.0 3.0
   65    64    42    43   0.15000  1.0 3.0
   65    64    42    44   0.15000  1.0 3.0
   65    64    71    73   0.08050  1.0 3.0
   42    38    40    41   0.30150 -1.0 2.0
   42    38    40    45   0.36750  1.0 3.0
   42    64    71    73  -0.25900  1.0 1.0
   42    64    71    73  -0.47000 -1.0 2.0
   42    64    71    73   0.11750  1.0 3.0
   71    64    42    38   0.62750  1.0 1.0
   71    64    42    38  -0.30950 -1.0 2.0
   71    64    42    38   0.27300  1.0 3.0
   71    64    42    43   0.23400  1.0 3.0
   71    64    42    44   0.23400  1.0 3.0
   71    73    75    76  -0.56150  1.0 1.0
   71    73    75    76   2.19150 -1.0 2.0
   71    73    75    79  -0.15000  1.0 1.0
   71    73    75    79   0.89550 -1.0 2.0
   71    73    75    79  -0.06900  1.0 3.0
   73    75    76    77   7.00000 -1.0 2.0
   73    75    76    78   7.00000 -1.0 2.0
   73    75    79    80   0.15000  1.0 3.0
   73    75    79    81   0.15000  1.0 3.0
   73    75    79    82   0.15000  1.0 3.0
   74    73    75    76   1.00000 -1.0 2.0
   74    73    75    79  -0.64400  1.0 1.0
   74    73    75    79   0.26850 -1.0 2.0
   76    75    79    80   0.00000  1.0 1.0
   76    75    79    81   0.00000  1.0 1.0
   76    75    79    82   0.00000  1.0 1.0
   79    75    76    77   7.00000 -1.0 2.0
   79    75    76    78   7.00000 -1.0 2.0
   60    51   -52    53   0.23400  1.0 3.0
   60    51   -52    58   0.02550  1.0 1.0
   60    51   -52    58  -0.02600 -1.0 2.0
   60    51   -52    58   1.20400  1.0 3.0
   60    51    54    55   0.23400  1.0 3.0
   60    51    54    56   0.23400  1.0 3.0
   60    51    54    57   0.23400  1.0 3.0
   60    52    58    59   0.23400  1.0 3.0
   60    52    58    61   0.02550  1.0 1.0
   60    52    58    61  -0.02600 -1.0 2.0
   60    52    58    61   1.20400  1.0 3.0
   60    52    58    72   1.11900  1.0 1.0
   60    52    58    72  -1.16350 -1.0 2.0
   60    52    58    72  -0.34150  1.0 3.0
   54    51    52    53   0.15000  1.0 3.0
   54    51    52    58   0.56750  1.0 1.0
   54    51    52    58  -0.07550 -1.0 2.0
   54    51    52    58   0.20000  1.0 3.0
   54    51   -52    60   0.02550  1.0 1.0
   54    51   -52    60  -0.02600 -1.0 2.0
   54    51   -52    60   1.20400  1.0 3.0
   54    51   -60    52   0.06250  1.0 1.0
   54    51   -60    52  -0.01100 -1.0 2.0
   54    51   -60    52   0.28050  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   38    45    40    41  10.50000 -1.0 2.0
   61    66    63    68   1.10000 -1.0 2.0
   63    72    66    67  10.50000 -1.0 2.0
   69    70    68    63   1.10000 -1.0 2.0
   71    75    73    74  10.50000 -1.0 2.0
   73    79    75    76  15.00000 -1.0 2.0
   77    78    76    75  15.00000 -1.0 2.0
END
