* LIGAND DATABASE FILE (OPLS2005)
*
001      83    83    146    203     423
    1     0 S   NP   _N1_     1    32.03038   100.03291   -17.23940
    2     1 S   H    _HN1     2     1.02898    55.59503   119.21195
    3     1 S   H    _H1_     3     1.03391   146.81113    53.91377
    4     1 S   H    _H2_     4     1.02773   104.41617  -138.68876
    5     1 S   CT   _CA1     5     1.50541    60.32000   -31.10959
    6     5 S   HC   _HA1     6     1.09605   104.20772    93.84811
    7     5 S   CO3  _C1_     7     1.54382   112.25853   -21.66301
    8     7 S   O2Z  _O11     8     1.26123   116.60227  -143.17583
    9     7 S   O2Z  _O12     9     1.26640   114.26859    37.12961
   10     5 S   CT   _CB1    10     1.53136   106.87273  -149.33459
   11    10 S   HC   HB11    11     1.09518   109.38969   -28.95318
   12    10 S   HC   HB12    12     1.09776   110.70079    86.57222
   13    10 S   CT   _CG1    13     1.53317   112.59232  -151.02573
   14    13 S   HC   HG11    14     1.09487   110.91194   -75.16025
   15    13 S   HC   HG12    15     1.09660   110.90745    43.89072
   16    13 S   C    _CD1    16     1.51708   111.37775   163.78748
   17    16 S   O    _OE1    17     1.22798   122.24089   112.62406
   18    16 S   N    _N2_    18     1.38337   112.55067   -67.24067
   19    18 S   H    _HN2    19     1.02092   118.55055    -2.61958
   20    18 S   CT1  _CA2    20     1.45817   123.81356   179.26352
   21    20 S   HC   _HA2    21     1.09677   108.37294    39.76460
   22    20 S   C    _C2_    22     1.53232   109.79185   -77.41903
   23    22 S   O    _O2_    23     1.23145   121.02013   155.25634
   24    20 S   CT   _CB2    32     1.53374   111.17293   163.01346
   25    24 S   HC   HB21    33     1.09463   109.73310    58.09677
   26    24 S   HC   HB22    34     1.09549   110.37681   176.22327
   27    22 S   N    _N3_    24     1.38240   114.52651   -32.16249
   28    27 S   H    _HN3    25     1.01622   119.26835     3.72121
   29    24 S   S    _SG2    35     1.82685   111.58350   -63.77575
   30    27 S   CT   _CA3    26     1.45240   123.14907  -177.20677
   31    30 S   HC   HA31    27     1.09560   108.13626   -48.44978
   32    30 S   HC   HA32    28     1.09560   107.25666    67.84346
   33    29 S   CT   _C7_    36     1.84331    99.69234   158.14559
   34    33 S   HC   _H6_    37     1.09765   106.01953    41.18397
   35    30 S   CO3  _C3_    29     1.52975   114.45312  -170.46317
   36    35 S   O2Z  _O31    30     1.26329   116.28597     7.52984
   37    35 S   O2Z  _O32    31     1.26484   114.31170  -172.70556
   38    33 S   CT   _C6_    38     1.54654   112.45846   -76.98409
   39    38 S   HC   _H5_    39     1.09233   110.13757    60.64312
   40    38 S   CT   _C5_    40     1.54039   108.57325   178.65070
   41    40 S   HC   _H4_    41     1.09648   107.69891   -61.25856
   42    38 S   OS   _O41    74     1.42651   109.99835   -59.95352
   43    40 S   CT   _C4_    42     1.54098   112.94295    57.40085
   44    43 S   HC   _H3_    43     1.09662   107.64324  -175.92763
   45    40 S   OS   _O48    68     1.42636   111.02280  -179.80416
   46    42 S   P2   _P3_    75     1.63184   121.21403   125.02032
   47    46 S   O2Z  _O43    76     1.51343   108.12571  -162.33633
   48    46 S   O2Z  _O42    77     1.51241   109.95307   -29.23837
   49    43 S   CT   _C9_    44     1.53904   110.68031   -55.71809
   50    49 S   HC   _H8_    45     1.09507   108.55172   173.20442
   51    43 S   OS   _O52    62     1.42549   109.26005    66.61419
   52    45 S   P2   _P5_    69     1.63243   120.54955    96.79817
   53    52 S   O2Z  _O51    70     1.51135   108.66368   173.45842
   54    52 S   O2Z  _O49    71     1.51284   110.19637    39.86694
   55    46 S   OS   _O44    78     1.62725    99.48818    84.95891
   56    33 S   CT   _C8_    46     1.54835   109.90570   156.75882
   57    56 S   HC   _H7_    47     1.09768   107.96668   -59.76329
   58    49 S   OS   _O33    55     1.42821   108.33840   -68.07201
   59    51 S   P2   _P6_    63     1.62793   120.54806   156.00865
   60    59 S   O2Z  _O55    64     1.51091   110.23195   -49.11256
   61    59 S   O2Z  _O53    65     1.51240   109.33868    86.58228
   62    52 S   OS   _O50    72     1.62992    99.65931   -74.04331
   63    62 S   HO   _H14    73     0.98331   116.68624   -80.71972
   64    55 S   P2   _P4_    79     1.62587   129.66014  -166.79546
   65    64 S   O2Z  _O47    80     1.51046   109.39232  -158.38427
   66    64 S   O2Z  _O45    81     1.51303   108.70639    67.13178
   67    56 S   OS   _O37    48     1.42357   111.19899    59.85225
   68    58 S   P1   _P1_    56     1.61428   119.03811  -128.27280
   69    68 S   O2Z  _O34    57     1.49873   115.22606    58.45136
   70    59 S   OS   _O54    66     1.63054    98.00798  -161.37359
   71    70 S   HO   _H15    67     0.97917   115.94407    74.75211
   72    64 S   OS   _O46    82     1.62958    99.43356   -45.87656
   73    72 S   HO   _H13    83     0.97915   116.16328   -73.25121
   74    67 S   P1   _P2_    49     1.61366   119.64589  -147.94573
   75    74 S   O2Z  _O38    50     1.49921   116.92565   -21.95472
   76    68 S   OS   _O35    58     1.61277   104.14281   -68.30051
   77    76 S   HO   _H9_    59     0.97921   117.96912   166.32282
   78    68 S   OS   _O36    60     1.61330   103.55862  -175.82688
   79    78 S   HO   _H10    61     0.97915   117.81479  -168.97275
   80    74 S   OS   _O39    51     1.61393   102.81476  -149.00206
   81    80 S   HO   _H11    52     0.98572   115.54821    71.60702
   82    74 S   OS   _O40    53     1.61469   103.00663   104.40261
   83    82 S   HO   _H12    54     0.97879   117.43023  -178.37418
  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  17   7  16   7   8  15   7   7   7   3   2
  12   6   7   4   3   2   5   8   3   7   4   3   2   1   1   4
   3   2   6   5   4   1   1   1   1   5   4   3   1   1   1   3
   1   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    56    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    49    56    57    67    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    49    50    56    57    67    74    58    45    42    46  
   38    39    40    49    56    57    67    42  
   36    37  
   37  
    0  
   39    40    41    43    44    49    56    57    67    51    45    52    42    46    47    48    55  
   40    41    43    56    45    42    46  
   41    43    44    49    50    56    58    51    59    45    52    53    54    62    42    46  
   43    44    49    51    45    52    42  
   46    47    48    55    64    43    45    56  
   44    49    50    56    57    67    58    68    51    59    60    61    70    45    52  
   49    50    56    58    51    59    45  
   52    53    54    62    63    49    51  
   47    48    55    64    65    66    72  
   48    55    64  
   55    64  
   50    56    57    67    74    58    68    69    76    78    51    59  
   56    57    67    58    68    51  
   59    60    61    70    71    56    58  
   53    54    62    63  
   54    62    63  
   62    63  
   64    65    66    72    73  
   57    67    74    75    80    82    58    68  
   67    74    58  
   68    69    76    77    78    79    67  
   60    61    70    71  
   61    70    71  
   70    71  
   63  
    0  
   65    66    72    73  
   66    72    73  
   72    73  
   74    75    80    81    82    83  
   69    76    77    78    79  
   76    77    78    79  
   71  
    0  
   73  
    0  
   75    80    81    82    83  
   80    81    82    83  
   77    78    79  
   78  
   79  
    0  
   81    82    83  
   82  
   83  
    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   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   43   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   46   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   47   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   48   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   49   3.5000   0.0660   0.212900   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   52   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   53   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   54   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   55   2.8500   0.1400  -0.022200   1.5900   1.4000   0.020110767  -0.896042159
   56   3.5000   0.0660   0.212900   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.8500   0.1400  -0.461100   1.7660   1.5600   0.020110767  -0.896042159
   59   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   60   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   61   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   62   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   63   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   64   3.7400   0.2000   1.263600   2.1070   1.8700   0.005000000   0.000000000
   65   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   66   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   67   2.8500   0.1400  -0.461100   1.7660   1.5600   0.020110767  -0.896042159
   68   3.7400   0.2000   1.230700   2.1070   1.8700   0.005000000   0.000000000
   69   2.9800   0.2000  -0.666100   1.6890   1.4900   0.001000000  -0.126889456
   70   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   71   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   72   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   73   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.7400   0.2000   1.230700   2.1070   1.8700   0.005000000   0.000000000
   75   2.9800   0.2000  -0.666100   1.6890   1.4900   0.001000000  -0.126889456
   76   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   77   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   78   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   80   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   81   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   82   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   83   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
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    56   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    43   268.000  1.529
   40    45   320.000  1.410
   43    44   340.000  1.090
   43    49   268.000  1.529
   43    51   320.000  1.410
   49    50   340.000  1.090
   49    56   268.000  1.529
   49    58   320.000  1.410
   56    57   340.000  1.090
   56    67   320.000  1.410
   67    74   405.000  1.623
   74    75   675.000  1.490
   74    80   405.000  1.623
   74    82   405.000  1.623
   80    81   553.000  0.945
   82    83   553.000  0.945
   58    68   405.000  1.623
   68    69   675.000  1.490
   68    76   405.000  1.623
   68    78   405.000  1.623
   76    77   553.000  0.945
   78    79   553.000  0.945
   51    59   230.000  1.697
   59    60   525.000  1.480
   59    61   525.000  1.480
   59    70   230.000  1.697
   70    71   553.000  0.945
   45    52   230.000  1.697
   52    53   525.000  1.480
   52    54   525.000  1.480
   52    62   230.000  1.697
   62    63   553.000  0.945
   42    46   230.000  1.697
   46    47   525.000  1.480
   46    48   525.000  1.480
   46    55   230.000  1.697
   55    64   230.000  1.697
   64    65   525.000  1.480
   64    66   525.000  1.480
   64    72   230.000  1.697
   72    73   553.000  0.945
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    56    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    56    49    58.35000  112.70000
   33    56    57    37.50000  110.70000
   33    56    67    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    43    58.35000  112.70000
   38    40    45    50.00000  109.50000
   38    42    46   100.00000  120.50000
   40    38    39    37.50000  110.70000
   40    43    44    37.50000  110.70000
   40    43    49    58.35000  112.70000
   40    43    51    50.00000  109.50000
   40    45    52   100.00000  120.50000
   43    40    41    37.50000  110.70000
   43    49    50    37.50000  110.70000
   43    49    56    58.35000  112.70000
   43    49    58    50.00000  109.50000
   43    51    59   100.00000  120.50000
   49    43    44    37.50000  110.70000
   49    56    57    37.50000  110.70000
   49    56    67    50.00000  109.50000
   49    58    68    75.00000  119.24600
   56    33    34    37.50000  110.70000
   56    33    38    58.35000  112.70000
   56    49    50    37.50000  110.70000
   56    67    74    75.00000  119.24600
   67    56    57    35.00000  109.50000
   67    74    75   100.00000  115.86100
   67    74    80   120.00000  102.38000
   67    74    82   120.00000  102.38000
   74    80    81    50.00000  113.86100
   74    82    83    50.00000  113.86100
   80    74    75   100.00000  115.86100
   82    74    75   100.00000  115.86100
   82    74    80   120.00000  102.38000
   58    49    50    35.00000  109.50000
   58    49    56    50.00000  109.50000
   58    68    69   100.00000  115.86100
   58    68    76   120.00000  102.38000
   58    68    78   120.00000  102.38000
   68    76    77    50.00000  113.86100
   68    78    79    50.00000  113.86100
   76    68    69   100.00000  115.86100
   78    68    69   100.00000  115.86100
   78    68    76   120.00000  102.38000
   51    43    44    35.00000  109.50000
   51    43    49    50.00000  109.50000
   51    59    60   100.00000  108.23000
   51    59    61   100.00000  108.23000
   51    59    70    45.00000  102.60000
   59    70    71    45.00000  108.50000
   61    59    60   140.00000  119.90000
   70    59    60   100.00000  108.23000
   70    59    61   100.00000  108.23000
   45    40    41    35.00000  109.50000
   45    40    43    50.00000  109.50000
   45    52    53   100.00000  108.23000
   45    52    54   100.00000  108.23000
   45    52    62    45.00000  102.60000
   52    62    63    45.00000  108.50000
   54    52    53   140.00000  119.90000
   62    52    53   100.00000  108.23000
   62    52    54   100.00000  108.23000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
   42    46    47   100.00000  108.23000
   42    46    48   100.00000  108.23000
   42    46    55    45.00000  102.60000
   46    55    64    50.00000  132.62000
   48    46    47   140.00000  119.90000
   55    46    47   100.00000  108.23000
   55    46    48   100.00000  108.23000
   55    64    65   100.00000  108.23000
   55    64    66   100.00000  108.23000
   55    64    72    45.00000  102.60000
   64    72    73    45.00000  108.50000
   66    64    65   140.00000  119.90000
   72    64    65   100.00000  108.23000
   72    64    66   100.00000  108.23000
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    56   0.01700  1.0 1.0
   24    29    33    56  -0.23550 -1.0 2.0
   24    29    33    56   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   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    56    49   0.44750  1.0 1.0
   29    33    56    49  -0.17800 -1.0 2.0
   29    33    56    49   0.20200  1.0 3.0
   29    33    56    57   0.15000  1.0 3.0
   29    33    56    67   0.56750  1.0 1.0
   29    33    56    67  -0.07550 -1.0 2.0
   29    33    56    67   0.20000  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    43   0.56750  1.0 1.0
   33    38    40    43  -0.07550 -1.0 2.0
   33    38    40    43   0.20000  1.0 3.0
   33    38    40    45   0.62750  1.0 1.0
   33    38    40    45  -0.30950 -1.0 2.0
   33    38    40    45   0.27300  1.0 3.0
   33    38    42    46  -2.65550  1.0 1.0
   33    38    42    46  -0.22350 -1.0 2.0
   33    38    42    46   0.24150  1.0 3.0
   33    56    67    74  -2.65550  1.0 1.0
   33    56    67    74  -0.22350 -1.0 2.0
   33    56    67    74   0.24150  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    56    49   0.15000  1.0 3.0
   34    33    56    57   0.15000  1.0 3.0
   34    33    56    67   0.23400  1.0 3.0
   38    33    56    49   0.56750  1.0 1.0
   38    33    56    49  -0.07550 -1.0 2.0
   38    33    56    49   0.20000  1.0 3.0
   38    33    56    57   0.15000  1.0 3.0
   38    33    56    67   0.62750  1.0 1.0
   38    33    56    67  -0.30950 -1.0 2.0
   38    33    56    67   0.27300  1.0 3.0
   38    40    43    44   0.15000  1.0 3.0
   38    40   -43    49   0.56750  1.0 1.0
   38    40   -43    49  -0.07550 -1.0 2.0
   38    40   -43    49   0.20000  1.0 3.0
   38    40    43    51   0.62750  1.0 1.0
   38    40    43    51  -0.30950 -1.0 2.0
   38    40    43    51   0.27300  1.0 3.0
   38    40    45    52  -2.65550  1.0 1.0
   38    40    45    52  -0.22350 -1.0 2.0
   38    40    45    52   0.24150  1.0 3.0
   38    42    46    47   0.00000  1.0 1.0
   38    42    46    48   0.00000  1.0 1.0
   38    42    46    55   0.05050  1.0 1.0
   38    42    46    55  -1.30700 -1.0 2.0
   38    42    46    55   0.91550  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    43   0.15000  1.0 3.0
   39    38    40    45   0.23400  1.0 3.0
   39    38    42    46   0.03000  1.0 3.0
   40    38    42    46  -2.65550  1.0 1.0
   40    38    42    46  -0.22350 -1.0 2.0
   40    38    42    46   0.24150  1.0 3.0
   40    43    49    50   0.15000  1.0 3.0
   40    43    49    56   0.56750  1.0 1.0
   40    43    49    56  -0.07550 -1.0 2.0
   40    43    49    56   0.20000  1.0 3.0
   40    43    49    58   0.62750  1.0 1.0
   40    43    49    58  -0.30950 -1.0 2.0
   40    43    49    58   0.27300  1.0 3.0
   40    43    51    59  -2.65550  1.0 1.0
   40    43    51    59  -0.22350 -1.0 2.0
   40    43    51    59   0.24150  1.0 3.0
   40    45    52    53   0.00000  1.0 1.0
   40    45    52    54   0.00000  1.0 1.0
   40    45    52    62   0.05050  1.0 1.0
   40    45    52    62  -1.30700 -1.0 2.0
   40    45    52    62   0.91550  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    49   0.15000  1.0 3.0
   41    40    43    51   0.23400  1.0 3.0
   41    40    45    52   0.03000  1.0 3.0
   43    40    45    52  -2.65550  1.0 1.0
   43    40    45    52  -0.22350 -1.0 2.0
   43    40    45    52   0.24150  1.0 3.0
   43    49   -56    33   0.56750  1.0 1.0
   43    49   -56    33  -0.07550 -1.0 2.0
   43    49   -56    33   0.20000  1.0 3.0
   43    49    56    57   0.15000  1.0 3.0
   43    49    56    67   0.62750  1.0 1.0
   43    49    56    67  -0.30950 -1.0 2.0
   43    49    56    67   0.27300  1.0 3.0
   43    49    58    68  -2.65550  1.0 1.0
   43    49    58    68  -0.22350 -1.0 2.0
   43    49    58    68   0.24150  1.0 3.0
   43    51    59    60   0.00000  1.0 1.0
   43    51    59    61   0.00000  1.0 1.0
   43    51    59    70   0.05050  1.0 1.0
   43    51    59    70  -1.30700 -1.0 2.0
   43    51    59    70   0.91550  1.0 3.0
   44    43    49    50   0.15000  1.0 3.0
   44    43    49    56   0.15000  1.0 3.0
   44    43    49    58   0.23400  1.0 3.0
   44    43    51    59   0.03000  1.0 3.0
   49    43    51    59  -2.65550  1.0 1.0
   49    43    51    59  -0.22350 -1.0 2.0
   49    43    51    59   0.24150  1.0 3.0
   49    56    67    74  -2.65550  1.0 1.0
   49    56    67    74  -0.22350 -1.0 2.0
   49    56    67    74   0.24150  1.0 3.0
   49    58    68    69   0.00000  1.0 1.0
   49    58    68    76   0.91800  1.0 1.0
   49    58    68    76   0.22900 -1.0 2.0
   49    58    68    76   0.32050  1.0 3.0
   49    58    68    78   0.91800  1.0 1.0
   49    58    68    78   0.22900 -1.0 2.0
   49    58    68    78   0.32050  1.0 3.0
   50    49    56    33   0.15000  1.0 3.0
   50    49    56    57   0.15000  1.0 3.0
   50    49    56    67   0.23400  1.0 3.0
   50    49    58    68   0.03000  1.0 3.0
   56    33    38    39   0.15000  1.0 3.0
   56    33   -38    40   0.56750  1.0 1.0
   56    33   -38    40  -0.07550 -1.0 2.0
   56    33   -38    40   0.20000  1.0 3.0
   56    33    38    42   0.62750  1.0 1.0
   56    33    38    42  -0.30950 -1.0 2.0
   56    33    38    42   0.27300  1.0 3.0
   56    49    58    68  -2.65550  1.0 1.0
   56    49    58    68  -0.22350 -1.0 2.0
   56    49    58    68   0.24150  1.0 3.0
   56    67    74    75   0.00000  1.0 1.0
   56    67    74    80   0.91800  1.0 1.0
   56    67    74    80   0.22900 -1.0 2.0
   56    67    74    80   0.32050  1.0 3.0
   56    67    74    82   0.91800  1.0 1.0
   56    67    74    82   0.22900 -1.0 2.0
   56    67    74    82   0.32050  1.0 3.0
   57    56    67    74   0.03000  1.0 3.0
   67    74    80    81  -0.22900  1.0 1.0
   67    74    80    81   0.09450 -1.0 2.0
   67    74    80    81  -0.07800  1.0 3.0
   67    74    82    83  -0.22900  1.0 1.0
   67    74    82    83   0.09450 -1.0 2.0
   67    74    82    83  -0.07800  1.0 3.0
   75    74    80    81   0.00000  1.0 1.0
   75    74    82    83   0.00000  1.0 1.0
   80    74    82    83  -0.22900  1.0 1.0
   80    74    82    83   0.09450 -1.0 2.0
   80    74    82    83  -0.07800  1.0 3.0
   82    74    80    81  -0.22900  1.0 1.0
   82    74    80    81   0.09450 -1.0 2.0
   82    74    80    81  -0.07800  1.0 3.0
   58    49    56    33   0.62750  1.0 1.0
   58    49    56    33  -0.30950 -1.0 2.0
   58    49    56    33   0.27300  1.0 3.0
   58    49    56    57   0.23400  1.0 3.0
   58    49    56    67   1.11900  1.0 1.0
   58    49    56    67  -1.16350 -1.0 2.0
   58    49    56    67  -0.34150  1.0 3.0
   58    68    76    77  -0.22900  1.0 1.0
   58    68    76    77   0.09450 -1.0 2.0
   58    68    76    77  -0.07800  1.0 3.0
   58    68    78    79  -0.22900  1.0 1.0
   58    68    78    79   0.09450 -1.0 2.0
   58    68    78    79  -0.07800  1.0 3.0
   69    68    76    77   0.00000  1.0 1.0
   69    68    78    79   0.00000  1.0 1.0
   76    68    78    79  -0.22900  1.0 1.0
   76    68    78    79   0.09450 -1.0 2.0
   76    68    78    79  -0.07800  1.0 3.0
   78    68    76    77  -0.22900  1.0 1.0
   78    68    76    77   0.09450 -1.0 2.0
   78    68    76    77  -0.07800  1.0 3.0
   51    43    49    50   0.23400  1.0 3.0
   51    43    49    56   0.62750  1.0 1.0
   51    43    49    56  -0.30950 -1.0 2.0
   51    43    49    56   0.27300  1.0 3.0
   51    43    49    58   1.11900  1.0 1.0
   51    43    49    58  -1.16350 -1.0 2.0
   51    43    49    58  -0.34150  1.0 3.0
   51    59    70    71   0.00000  1.0 1.0
   60    59    70    71   0.00000  1.0 1.0
   61    59    70    71   0.00000  1.0 1.0
   45    40    43    44   0.23400  1.0 3.0
   45    40    43    49   0.62750  1.0 1.0
   45    40    43    49  -0.30950 -1.0 2.0
   45    40    43    49   0.27300  1.0 3.0
   45    40    43    51   1.11900  1.0 1.0
   45    40    43    51  -1.16350 -1.0 2.0
   45    40    43    51  -0.34150  1.0 3.0
   45    52    62    63   0.00000  1.0 1.0
   53    52    62    63   0.00000  1.0 1.0
   54    52    62    63   0.00000  1.0 1.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    43   0.62750  1.0 1.0
   42    38    40    43  -0.30950 -1.0 2.0
   42    38    40    43   0.27300  1.0 3.0
   42    38    40    45   1.11900  1.0 1.0
   42    38    40    45  -1.16350 -1.0 2.0
   42    38    40    45  -0.34150  1.0 3.0
   42    46    55    64   0.15000  1.0 3.0
   46    55    64    65   0.50000  1.0 3.0
   46    55    64    66   0.50000  1.0 3.0
   46    55    64    72   0.15000  1.0 3.0
   47    46    55    64   0.50000  1.0 3.0
   48    46    55    64   0.50000  1.0 3.0
   55    64    72    73   0.00000  1.0 1.0
   65    64    72    73   0.00000  1.0 1.0
   66    64    72    73   0.00000  1.0 1.0
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
END
