* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    149    224     430
    1     0 S   NP   _N1_     1    30.42510    88.52369   -23.24886
    2     1 S   H    _HN1     2     1.02830     8.68473    37.24439
    3     1 S   H    _H1_     3     1.02794   102.50536   -91.21334
    4     1 S   H    _H2_     4     1.02966   115.60258    26.05083
    5     1 S   CT   _CA1     5     1.50120   107.59453   150.31785
    6     5 S   HC   _HA1     6     1.09559   105.25465    51.76478
    7     5 S   CO3  _C1_     7     1.53819   112.40711   -68.69274
    8     7 S   O2Z  _O11     8     1.26372   115.08929   -45.56634
    9     7 S   O2Z  _O12     9     1.26232   114.90480   133.63678
   10     5 S   CT   _CB1    10     1.52994   107.42473   169.85724
   11    10 S   HC   HB11    11     1.09824   109.58529   -48.07017
   12    10 S   HC   HB12    12     1.09745   110.23744    68.61229
   13    10 S   CT   _CG1    13     1.52998   112.90472  -169.29419
   14    13 S   HC   HG11    14     1.09579   110.54888   -60.51314
   15    13 S   HC   HG12    15     1.09624   110.09813    58.93791
   16    13 S   C    _CD1    16     1.51767   111.80095   179.33943
   17    16 S   O    _OE1    17     1.22820   123.14730    -1.97665
   18    16 S   N    _N2_    18     1.38697   111.93215   177.62076
   19    18 S   H    _HN2    19     1.01603   119.25011     2.15104
   20    18 S   CT1  _CA2    20     1.46039   122.90602  -178.58889
   21    20 S   HC   _HA2    21     1.09566   108.95806    -7.83404
   22    20 S   C    _C2_    22     1.53420   109.24244  -122.62557
   23    22 S   O    _O2_    23     1.23051   122.14654  -151.34344
   24    20 S   CT   _CB2    32     1.53668   112.36892   114.17428
   25    24 S   HC   HB21    33     1.09666   109.37297    72.40139
   26    24 S   HC   HB22    34     1.09588   110.45439  -170.84981
   27    22 S   N    _N3_    24     1.38301   113.63688    36.28837
   28    27 S   H    _HN3    25     1.01634   119.51061    -3.86999
   29    24 S   S    _SG2    35     1.83010   115.84837   -47.03850
   30    27 S   CT   _CA3    26     1.45289   123.14449   176.81107
   31    30 S   HC   HA31    27     1.09552   107.58358   -62.53913
   32    30 S   HC   HA32    28     1.09557   107.89005    53.87055
   33    29 S   CT   _C18    36     1.82668   100.87051   -63.09834
   34    33 S   HC   _H19    37     1.09446   107.58580   -88.31444
   35    33 S   HC   _H20    38     1.08996   110.22059    29.85763
   36    30 S   CO3  _C3_    29     1.52937   114.10943   175.82402
   37    36 S   O2Z  _O31    30     1.26371   116.03622    -0.18871
   38    36 S   O2Z  _O32    31     1.26422   114.42160   179.85065
   39    33 S   CT   _C11    39     1.52906   109.54932   150.91787
   40    39 S   HC   _H6_    40     1.09869   110.40938   -44.78038
   41    39 S   CT   _C10    41     1.52378   112.96303  -167.96720
   42    41 S   HC   _H5_    42     1.09641   110.81261   -41.47328
   43    41 S   CT   _C9_    43     1.51979   101.67343  -158.18253
   44    43 S   HC   _H4_    44     1.09559   112.03501   160.94968
   45    41 S   OH   _O36    81     1.41407   113.69589    81.39077
   46    45 S   HO   _H21    82     0.97320   108.64865   -47.43065
   47    43 S   CO   _C12    45     1.52885   101.98164    36.86973
   48    47 S   HC   _H7_    46     1.09568   112.63419  -141.00186
   49    43 S   OS   _O34    62     1.44690   108.52107   -77.67152
   50    47 S   N*   _N4_    47     1.45297   113.47217    96.70169
   51    39 S   OS   _O35    61     1.44078   110.20160    75.26426
   52    49 S   CO4  _C8_    63     1.36516   117.41083  -160.95082
   53    52 S   O    _O33    64     1.22381   125.16507    -0.74913
   54    50 S   CRAB _C13    48     1.36911   127.49263   -87.67743
   55    54 S   HA   _H15    49     1.08137   122.85146    -0.79475
   56    52 S   CT1  _C7_    65     1.52456   109.39601  -178.48341
   57    56 S   HC   _H3_    66     1.09682   106.92321    65.13068
   58    54 S   NNA  _N5_    50     1.31639   112.11250   179.14545
   59    56 S   CTG  _C6_    67     1.53758   112.63783   -54.87239
   60    59 S   HC   _H13    68     1.09842   108.54797   175.08873
   61    59 S   HC   _H14    69     1.09602   108.62479    59.88208
   62    56 S   NT   _N9_    78     1.46473   108.86550  -178.47710
   63    62 S   H    _H22    79     1.01985   109.55569   -58.84523
   64    62 S   H    _H23    80     1.01938   109.54034  -175.06211
   65    58 S   C56B _C14    51     1.37497   105.03391     0.12195
   66    59 S   CT   _C5_    70     1.53113   114.02071   -63.03374
   67    66 S   HC   _H11    71     1.09440   111.89276    54.94430
   68    66 S   HC   _H12    72     1.09463   110.14595   -64.47182
   69    50 S   C56A _C15    52     1.36981   125.38016    91.55595
   70    66 S   S    _S1_    73     1.82533   111.11538   177.20390
   71    69 S   NB   _N6_    53     1.34168   127.84958     0.63858
   72    70 S   CT   _C4_    74     1.81004    99.31390   -82.00534
   73    72 S   HC   _H8_    75     1.09325   109.06948  -179.16561
   74    72 S   HC   _H9_    76     1.09110   110.84681    61.67287
   75    72 S   HC   _H10    77     1.09302   110.39825   -60.09870
   76    71 S   CQ   _C16    54     1.34678   110.73332  -179.68225
   77    76 S   HA   _H16    55     1.08487   115.78939   179.86152
   78    76 S   NB   _N7_    56     1.35353   128.62398    -0.14265
   79    65 S   CA   _C17    57     1.40365   131.76255  -179.92867
   80    79 S   NND  _N8_    58     1.38117   122.22533    -0.08847
   81    80 S   H    _H17    59     1.01080   120.40918    -0.05595
   82    80 S   H    _H18    60     1.01018   119.34615   180.00000
  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   7   5   4   3
  10   5   4   2   1   1  12   6  11   7  13   7   4   1  11   5
   8   9   2  10   4   6   3  11   7   6  10   6   5   3   1   1
   8   7   3   2   6   4   4   3   2   1   1   4   2   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    51  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    47    51    45  
   35    39    40    41    51  
   39    40    41    51  
   37    38  
   38  
    0  
   40    41    42    43    44    47    48    50    51    49    45    46  
   41    42    43    47    51    45  
   42    43    44    47    48    50    51    49    52    45    46  
   43    44    47    51    49    45    46  
   44    47    48    50    54    69    51    49    52    53    56    45    46  
   47    48    50    51    49    52    45  
   46    47    49    51  
    0  
   48    50    54    55    58    65    69    71    51    49    52  
   50    54    69    51    49  
   52    53    56    57    59    62    50    51  
   54    55    58    65    69    71    76    79    51  
   54    69  
   53    56    57    59    60    61    66    62    63    64  
   56    57    59    62  
   55    58    65    69    71    79  
   58    65    69  
   57    59    60    61    66    67    68    70    62    63    64  
   59    60    61    66    62    63    64  
   65    69    71    78    79    80  
   60    61    66    67    68    70    72    62    63    64  
   61    66    67    68    70    62  
   66    67    68    70    62  
   63    64    66  
   64  
    0  
   69    71    76    78    79    80    81    82  
   67    68    70    72    73    74    75  
   68    70    72  
   70    72  
   71    76    77    78    79    80  
   72    73    74    75  
   76    77    78    79  
   73    74    75  
   74    75  
   75  
    0  
   77    78    79    80  
   78    79  
   79    80    81    82  
   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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   45   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   46   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   47   3.5000   0.0660   0.450000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0500   0.100000   1.4250   1.2500   0.008598240   0.268726247
   49   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   50   3.2500   0.1700  -0.500000   1.8000   1.6000   0.001000000  -0.511443539
   51   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   52   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.5000   0.0800   0.200000   2.0020   1.7750   0.001000000  -0.843144165
   55   2.5000   0.0500   0.200000   1.3810   1.2100   0.030040813   0.268726247
   56   3.5000   0.0660   0.163900   1.9750   1.7500   0.005000000  -0.741685710
   57   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   58   3.2500   0.1700  -0.490000   1.8000   1.6000   0.001000000  -0.511443539
   59   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.3000   0.1700  -0.943900   1.8650   1.6500   0.051222218  -2.220205820
   63   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   64   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   65   3.5000   0.0800   0.150000   2.5000   1.7750   0.001000000  -0.843144165
   66   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0800   0.380000   2.5000   1.7750   0.001000000  -0.843144165
   70   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   71   3.2500   0.1700  -0.550000   1.8000   1.6000   0.001000000  -0.511443539
   72   3.5000   0.0660  -0.012500   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0800   0.220000   2.0020   1.7750   0.001000000  -0.843144165
   77   2.5000   0.0500   0.200000   1.3810   1.2100   0.030040813   0.268726247
   78   3.2500   0.1700  -0.530000   1.8000   1.6000   0.001000000  -0.511443539
   79   3.5000   0.0800   0.440000   2.0020   1.7750   0.001000000  -0.843144165
   80   3.2500   0.1700  -0.810000   1.8650   1.6500   0.051222218  -2.220205820
   81   0.5000   0.0300   0.370000   0.9960   0.8600   0.030040813  -0.651083722
   82   0.5000   0.0300   0.370000   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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   268.000  1.529
   39    51   320.000  1.410
   41    42   340.000  1.090
   41    43   268.000  1.529
   41    45   320.000  1.410
   43    44   340.000  1.090
   43    47   250.000  1.527
   43    49   320.000  1.410
   47    48   340.000  1.090
   47    50   275.000  1.479
   47    51   320.000  1.380
   50    54   440.000  1.371
   50    69   436.000  1.374
   54    55   367.000  1.080
   54    58   529.000  1.304
   58    65   414.000  1.391
   65    69   447.000  1.419
   65    79   469.000  1.404
   69    71   461.000  1.354
   71    76   502.000  1.324
   76    77   367.000  1.080
   76    78   502.000  1.324
   78    79   483.000  1.339
   79    80   481.000  1.340
   80    81   434.000  1.010
   80    82   434.000  1.010
   49    52   214.000  1.327
   52    53   570.000  1.229
   52    56   255.000  1.522
   56    57   340.000  1.090
   56    59   268.000  1.529
   56    62   305.000  1.457
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    66   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    70   222.000  1.810
   70    72   222.000  1.810
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   62    63   434.000  1.010
   62    64   434.000  1.010
   45    46   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    58.35000  112.70000
   33    39    51    50.00000  109.50000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    37.50000  110.70000
   39    41    43    58.35000  112.70000
   39    41    45    50.00000  109.50000
   39    51    47    60.00000  109.50000
   41    39    40    37.50000  110.70000
   41    43    44    37.50000  110.70000
   41    43    47    75.00000  109.43000
   41    43    49    50.00000  109.50000
   41    45    46    55.00000  108.50000
   43    41    42    37.50000  110.70000
   43    47    48    45.00000  112.01100
   43    47    50    75.00000  107.44000
   43    47    51    90.00000  108.56700
   43    49    52    83.00000  116.90000
   47    43    44    45.00000  108.72000
   47    50    54    70.00000  128.80000
   47    50    69    70.00000  125.80000
   50    47    48    55.00000  103.44000
   50    54    55    35.00000  123.05000
   50    54    58    70.00000  113.90000
   50    69    65    70.00000  106.20000
   50    69    71    70.00000  126.20000
   54    58    65    70.00000  103.80000
   58    54    55    35.00000  123.05000
   58    65    69    70.00000  110.40000
   58    65    79    70.00000  132.40000
   65    69    71    70.00000  127.70000
   65    79    78    70.00000  117.30000
   65    79    80    70.00000  123.50000
   69    50    54    70.00000  105.40000
   69    71    76    70.00000  111.00000
   71    76    77    35.00000  115.45000
   71    76    78    70.00000  129.10000
   76    78    79    70.00000  118.60000
   78    76    77    35.00000  115.45000
   78    79    80    70.00000  119.30000
   79    65    69    85.00000  116.20000
   79    80    81    35.00000  120.00000
   79    80    82    35.00000  120.00000
   82    80    81    35.00000  120.00000
   51    39    40    35.00000  109.50000
   51    39    41    50.00000  109.50000
   51    47    48    35.00000  109.50000
   51    47    50   105.00000  106.22000
   49    43    44    35.00000  109.50000
   49    43    47    90.00000  109.38000
   49    52    53    83.00000  123.40000
   49    52    56    90.00000  109.72300
   52    56    57    45.00000  110.09800
   52    56    59    63.00000  111.10000
   52    56    62    75.00000  112.91400
   56    52    53    75.00000  123.42600
   56    59    60    37.50000  110.70000
   56    59    61    37.50000  110.70000
   56    59    66    58.35000  112.70000
   56    62    63    50.00000  111.55300
   56    62    64    50.00000  111.55300
   59    56    57    37.50000  110.70000
   59    66    67    37.50000  110.70000
   59    66    68    37.50000  110.70000
   59    66    70    50.00000  114.70000
   61    59    60    33.00000  107.80000
   66    59    60    37.50000  110.70000
   66    59    61    37.50000  110.70000
   66    70    72    62.00000   98.90000
   68    66    67    33.00000  107.80000
   70    66    67    35.00000  109.50000
   70    66    68    35.00000  109.50000
   70    72    73    35.00000  109.50000
   70    72    74    35.00000  109.50000
   70    72    75    35.00000  109.50000
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   62    56    57    50.00000  109.55000
   62    56    59    80.00000  111.22000
   64    62    63    43.60000  106.40000
   45    41    42    35.00000  109.50000
   45    41    43    50.00000  109.50000
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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.44750  1.0 1.0
   29    33    39    41  -0.17800 -1.0 2.0
   29    33    39    41   0.20200  1.0 3.0
   29    33    39    51   0.56750  1.0 1.0
   29    33    39    51  -0.07550 -1.0 2.0
   29    33    39    51   0.20000  1.0 3.0
   33    39    41    42   0.15000  1.0 3.0
   33    39    41    43   0.56750  1.0 1.0
   33    39    41    43  -0.07550 -1.0 2.0
   33    39    41    43   0.20000  1.0 3.0
   33    39    41    45   0.86500  1.0 1.0
   33    39    41    45  -0.17500 -1.0 2.0
   33    39    41    45   0.20800  1.0 3.0
   33    39    51    47   0.06250  1.0 1.0
   33    39    51    47  -0.01100 -1.0 2.0
   33    39    51    47   0.28050  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    51   0.23400  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41   0.15000  1.0 3.0
   35    33    39    51   0.23400  1.0 3.0
   39    41    43    44   0.15000  1.0 3.0
   39    41   -43    47   3.97050  1.0 1.0
   39    41    43    49   0.62750  1.0 1.0
   39    41    43    49  -0.30950 -1.0 2.0
   39    41    43    49   0.27300  1.0 3.0
   39    41    45    46  -0.11600  1.0 1.0
   39    41    45    46  -0.09450 -1.0 2.0
   39    41    45    46   0.21250  1.0 3.0
   40    39    41    42   0.15000  1.0 3.0
   40    39    41    43   0.15000  1.0 3.0
   40    39    41    45   0.23400  1.0 3.0
   40    39    51    47   0.37050  1.0 3.0
   41    39   -51    47   0.06250  1.0 1.0
   41    39   -51    47  -0.01100 -1.0 2.0
   41    39   -51    47   0.28050  1.0 3.0
   41    43    47    48   0.15000  1.0 3.0
   41    43    47    50  -0.64600  1.0 1.0
   41    43    47    50   0.58400 -1.0 2.0
   41    43   -47    51   0.62750  1.0 1.0
   41    43   -47    51  -0.30950 -1.0 2.0
   41    43   -47    51   0.27300  1.0 3.0
   41    43    49    52  -0.25900  1.0 1.0
   41    43    49    52  -0.47000 -1.0 2.0
   41    43    49    52   0.11750  1.0 3.0
   42    41    43    44   0.15000  1.0 3.0
   42    41    43    47   0.15000  1.0 3.0
   42    41    43    49   0.23400  1.0 3.0
   42    41    45    46   0.19450  1.0 3.0
   43    41    45    46  -0.11600  1.0 1.0
   43    41    45    46  -0.09450 -1.0 2.0
   43    41    45    46   0.21250  1.0 3.0
   43    47    50    54   1.10250  1.0 1.0
   43    47    50    54   0.01650 -1.0 2.0
   43    47    50    54   0.39100  1.0 3.0
   43    47    50    69   1.10250  1.0 1.0
   43    47    50    69   0.01650 -1.0 2.0
   43    47    50    69   0.39100  1.0 3.0
   43    47   -51    39   0.06250  1.0 1.0
   43    47   -51    39  -0.01100 -1.0 2.0
   43    47   -51    39   0.28050  1.0 3.0
   43    49    52    53   3.00000 -1.0 2.0
   43    49    52    56   1.63150  1.0 1.0
   43    49    52    56   2.92000 -1.0 2.0
   44    43    47    48   0.15000  1.0 3.0
   44    43    47    50   0.15000  1.0 3.0
   44    43    47    51   0.23400  1.0 3.0
   44    43    49    52   0.08050  1.0 3.0
   47    43    49    52  -0.25900  1.0 1.0
   47    43    49    52  -0.47000 -1.0 2.0
   47    43    49    52   0.11750  1.0 3.0
   47    50    54    55   3.62500 -1.0 2.0
   47    50    54    58   3.62500 -1.0 2.0
   47    50    69    65   0.81400  1.0 1.0
   47    50    69    65   1.55550 -1.0 2.0
   47    50    69    71   3.62500 -1.0 2.0
   48    47    50    54   0.00000  1.0 1.0
   48    47    50    69   0.00000  1.0 1.0
   48    47    51    39   0.37050  1.0 3.0
   50    47    51    39  -2.37750  1.0 1.0
   50    47    51    39  -0.08150 -1.0 2.0
   50    47    51    39   0.59000  1.0 3.0
   50    54   -58    65   3.62500 -1.0 2.0
   50    69    71    76   3.62500 -1.0 2.0
   54    50   -69    65   0.70250  1.0 1.0
   54    50   -69    65   1.56150 -1.0 2.0
   54    50    69    71   3.62500 -1.0 2.0
   54    58   -65    69   3.62500 -1.0 2.0
   54    58    65    79   3.62500 -1.0 2.0
   55    54    58    65   3.62500 -1.0 2.0
   58    65   -69    50   3.62500 -1.0 2.0
   58    65    69    71   3.62500 -1.0 2.0
   58    65    79    78   3.62500 -1.0 2.0
   58    65    79    80   3.62500 -1.0 2.0
   65    69    71    76   3.62500 -1.0 2.0
   65    79    80    81   0.70000 -1.0 2.0
   65    79    80    82   0.70000 -1.0 2.0
   69    50    54    55   3.62500 -1.0 2.0
   69    50   -54    58   3.62500 -1.0 2.0
   69    65    79    78   3.62500 -1.0 2.0
   69    65    79    80   3.62500 -1.0 2.0
   69    71    76    77   3.62500 -1.0 2.0
   69    71   -76    78   3.62500 -1.0 2.0
   71    76    78    79   3.62500 -1.0 2.0
   76    78   -79    65   3.62500 -1.0 2.0
   76    78    79    80   3.62500 -1.0 2.0
   77    76    78    79   3.62500 -1.0 2.0
   78    79    80    81   0.70000 -1.0 2.0
   78    79    80    82   0.70000 -1.0 2.0
   79    65    69    50   3.00000 -1.0 2.0
   79    65   -69    71   3.62500 -1.0 2.0
   51    39    41    42   0.23400  1.0 3.0
   51    39   -41    43   0.62750  1.0 1.0
   51    39   -41    43  -0.30950 -1.0 2.0
   51    39   -41    43   0.27300  1.0 3.0
   51    39    41    45   3.69350  1.0 1.0
   51    39    41    45  -1.82950 -1.0 2.0
   51    47    50    54   0.10350  1.0 1.0
   51    47    50    54  -0.15350 -1.0 2.0
   51    47    50    69   0.10350  1.0 1.0
   51    47    50    69  -0.15350 -1.0 2.0
   49    43    47    48   0.23400  1.0 3.0
   49    43    47    50  -0.86350  1.0 1.0
   49    43    47    50   0.04750 -1.0 2.0
   49    43    47    51   1.11900  1.0 1.0
   49    43    47    51  -1.16350 -1.0 2.0
   49    43    47    51  -0.34150  1.0 3.0
   49    52    56    57   0.00000  1.0 1.0
   49    52    56    59   0.36750  1.0 3.0
   49    52    56    62   0.40000  1.0 3.0
   52    56    59    60  -0.03800  1.0 3.0
   52    56    59    61  -0.03800  1.0 3.0
   52    56    59    66   0.19200  1.0 1.0
   52    56    59    66  -0.38100 -1.0 2.0
   52    56    62    63   0.21900  1.0 1.0
   52    56    62    63  -0.24900 -1.0 2.0
   52    56    62    63   0.15200  1.0 3.0
   52    56    62    64   0.21900  1.0 1.0
   52    56    62    64  -0.24900 -1.0 2.0
   52    56    62    64   0.15200  1.0 3.0
   53    52    56    57   0.00000  1.0 1.0
   53    52    56    59   0.00000  1.0 1.0
   53    52    56    62   0.30150 -1.0 2.0
   56    59    66    67   0.15000  1.0 3.0
   56    59    66    68   0.15000  1.0 3.0
   56    59    66    70   1.30950  1.0 1.0
   56    59    66    70  -0.31000 -1.0 2.0
   56    59    66    70   0.12900  1.0 3.0
   57    56    59    60   0.15000  1.0 3.0
   57    56    59    61   0.15000  1.0 3.0
   57    56    59    66   0.15000  1.0 3.0
   57    56    62    63   0.20000  1.0 3.0
   57    56    62    64   0.20000  1.0 3.0
   59    56    62    63  -0.05950  1.0 1.0
   59    56    62    63   0.08850 -1.0 2.0
   59    56    62    63   0.11750  1.0 3.0
   59    56    62    64  -0.05950  1.0 1.0
   59    56    62    64   0.08850 -1.0 2.0
   59    56    62    64   0.11750  1.0 3.0
   59    66    70    72   0.46250  1.0 1.0
   59    66    70    72  -0.28800 -1.0 2.0
   59    66    70    72   0.33850  1.0 3.0
   60    59    66    67   0.15000  1.0 3.0
   60    59    66    68   0.15000  1.0 3.0
   60    59    66    70   0.22600  1.0 3.0
   61    59    66    67   0.15000  1.0 3.0
   61    59    66    68   0.15000  1.0 3.0
   61    59    66    70   0.22600  1.0 3.0
   66    70    72    73   0.32350  1.0 3.0
   66    70    72    74   0.32350  1.0 3.0
   66    70    72    75   0.32350  1.0 3.0
   67    66    70    72   0.32350  1.0 3.0
   68    66    70    72   0.32350  1.0 3.0
   62    56    59    60   0.15000  1.0 3.0
   62    56    59    61   0.15000  1.0 3.0
   62    56    59    66   1.53400  1.0 1.0
   62    56    59    66  -0.09950 -1.0 2.0
   62    56    59    66   0.05700  1.0 3.0
   45    41    43    44   0.23400  1.0 3.0
   45    41    43    47   0.86500  1.0 1.0
   45    41    43    47  -0.17500 -1.0 2.0
   45    41    43    47   0.20800  1.0 3.0
   45    41    43    49   3.69350  1.0 1.0
   45    41    43    49  -1.82950 -1.0 2.0
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
   37    30    36    38  10.50000 -1.0 2.0
   54    69    50    47   4.00000 -1.0 2.0
   58    55    54    50   1.10000 -1.0 2.0
   69    79    65    58   4.00000 -1.0 2.0
   65    71    69    50   4.00000 -1.0 2.0
   78    77    76    71   1.10000 -1.0 2.0
   78    80    79    65   4.00000 -1.0 2.0
   82    79    80    81   1.00000 -1.0 2.0
   49    56    52    53  10.50000 -1.0 2.0
END
