* LIGAND DATABASE FILE (OPLS2005)
*
001      79    81    149    229     431
    1     0 S   NP   _N1_     1    29.23869    92.38575   -19.43082
    2     1 S   H    _HN1     2     1.02788    84.52495   -66.01804
    3     1 S   H    _H1_     3     1.02962   110.64612    41.44428
    4     1 S   H    _H2_     4     1.02837    23.97478   127.25429
    5     1 S   CT   _CA1     5     1.50103   127.03007  -179.76015
    6     5 S   HC   _HA1     6     1.09565   105.34047    39.07958
    7     5 S   CO3  _C1_     7     1.53764   112.30955   -81.35898
    8     7 S   O2Z  _O11     8     1.26330   114.98472   -46.48527
    9     7 S   O2Z  _O12     9     1.26220   115.00609   132.81143
   10     5 S   CT   _CB1    10     1.53056   107.40771   157.10638
   11    10 S   HC   HB11    11     1.09816   109.47638   -50.64275
   12    10 S   HC   HB12    12     1.09846   110.35580    65.92381
   13    10 S   CT   _CG1    13     1.52995   112.62406  -171.80930
   14    13 S   HC   HG11    14     1.09552   110.28708   -58.90739
   15    13 S   HC   HG12    15     1.09607   110.27899    60.29617
   16    13 S   C    _CD1    16     1.51725   111.91837  -179.51261
   17    16 S   O    _OE1    17     1.22743   123.12826   -15.58381
   18    16 S   N    _N2_    18     1.38595   111.79064   164.82325
   19    18 S   H    _HN2    19     1.01580   119.13718     1.91836
   20    18 S   CT1  _CA2    20     1.46015   123.18730  -176.29467
   21    20 S   HC   _HA2    21     1.09726   109.32126   -14.72125
   22    20 S   C    _C2_    22     1.53411   108.12000  -130.33599
   23    22 S   O    _O2_    23     1.23007   122.31443  -144.94008
   24    20 S   CT   _CB2    32     1.53468   111.86677   107.29149
   25    24 S   HC   HB21    33     1.09591   110.93335    56.65780
   26    24 S   HC   HB22    34     1.09548   109.89802   174.63933
   27    22 S   N    _N3_    24     1.38533   113.32105    42.37819
   28    27 S   H    _HN3    25     1.01531   118.91383    -0.52823
   29    24 S   S    _SG2    35     1.82509   113.54748   -66.36502
   30    27 S   CT   _CA3    26     1.45443   123.37917   175.08032
   31    30 S   HC   HA31    27     1.09528   109.14932    26.08895
   32    30 S   HC   HA32    28     1.09493   107.14425   143.08258
   33    29 S   OS   _O23    36     1.66847    99.10756    77.27031
   34    30 S   CO3  _C3_    29     1.52933   113.17494   -97.32307
   35    34 S   O2Z  _O31    30     1.26398   115.43351   -43.85091
   36    34 S   O2Z  _O32    31     1.26359   114.96436   137.09011
   37    33 S   CT   _C14    37     1.44050   115.75546    96.81546
   38    37 S   HC   _H36    38     1.10019   110.07880   -19.98714
   39    37 S   CM   _C6_    39     1.52662   107.31806    99.16030
   40    37 S   CT   _C11    59     1.54709   105.67589  -133.80133
   41    40 S   HC   _H31    60     1.09972   106.25610    59.93053
   42    40 S   HC   _H32    61     1.09615   110.20786   -52.02892
   43    39 S   CT   _C10    40     1.51687   117.83553    68.66117
   44    43 S   HC   _H29    41     1.09869   107.09343   -73.90530
   45    43 S   HC   _H30    42     1.09132   109.37515    37.71232
   46    39 S   CM   _C8_    77     1.34492   118.82890  -106.97212
   47    46 S   HC   _H27    78     1.08573   121.34880    -2.45870
   48    46 S   HC   _H28    79     1.08345   122.47554   175.10199
   49    43 S   CT   _C17    43     1.55205   120.50337   162.03737
   50    49 S   HC   _H39    44     1.09812   109.11383    70.23147
   51    49 S   CT   _C13    45     1.54882   116.07855   -52.24278
   52    51 S   HC   _H35    46     1.09640   108.90861    68.11449
   53    49 S   OS   _O22    70     1.45418   107.22197  -171.88129
   54    51 S   CM   _C4_    47     1.49666   117.07742  -172.98933
   55    53 S   CO4  _C9_    71     1.36176   117.89584   -83.30467
   56    55 S   O    _O19    72     1.22339   126.37062     0.85134
   57    54 S   CO4  _C5_    48     1.47898   108.23421   150.76446
   58    57 S   O    _O18    49     1.21747   127.04453   168.75496
   59    54 S   CM   _C7_    67     1.33598   130.28027   -28.45904
   60    59 S   HC   _H25    68     1.08449   121.29685    -0.76464
   61    59 S   HC   _H26    69     1.08537   121.60978   179.47661
   62    55 S   CT   _C19    73     1.49874   109.71326  -176.84775
   63    62 S   HC   _H40    74     1.09323   110.40403   -40.38436
   64    62 S   HC   _H41    75     1.09363   109.28071  -158.79966
   65    62 S   HC   _H42    76     1.09241   109.55048    81.02741
   66    57 S   OS   _O20    50     1.36351   107.06172    -9.74003
   67    51 S   CT   _C15    51     1.53172   116.26805   -55.71993
   68    67 S   HC   _H37    52     1.09550   111.73374   -41.70354
   69    67 S   C3T  _C16    53     1.49451   111.26489    84.52360
   70    69 S   HC   _H38    54     1.08231   113.09386    34.41280
   71    69 S   C3T  _C18    55     1.51935   121.13310  -119.69157
   72    71 S   CT   _C12    56     1.50583   116.29545   148.03010
   73    72 S   HC   _H33    57     1.09748   107.61814   142.82610
   74    72 S   HC   _H34    58     1.09680   111.55055    26.98943
   75    69 S   O3T  _O21    62     1.43004   118.66481   171.93759
   76    71 S   CT   _C20    63     1.50443   123.82958   -12.78040
   77    76 S   HC   _H43    64     1.09548   112.04968   -40.85050
   78    76 S   HC   _H44    65     1.09513   110.51067  -160.15397
   79    76 S   HC   _H45    66     1.09173   111.28418    79.79293
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   6   3   2   7   4   5   5   4   3
   9   2   1   1  16   7  14  11   5   4  13   6   5   3   1   1
  14   6  16   8   8   9   5   4   8   3   4   1   1   3   2   1
   1   6   7   4  10   4   8   7   3   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    72    40    41    42    46  
   35    36  
   36  
    0  
   38    39    43    44    45    49    71    72    73    74    40    41    42    46    47    48  
   39    43    72    40    41    42    46  
   43    44    45    49    50    51    72    40    41    42    53    46    47    48  
   41    42    75    76    46    43    69    71    72    73    74  
   42    71    72    73    74  
   71    72    73    74  
   44    45    49    50    51    52    54    67    53    55    46    47    48  
   45    49    50    51    53    46  
   49    50    51    53    46  
   47    48    49  
   48  
    0  
   50    51    52    54    57    66    67    68    69    59    53    55    56    62  
   51    52    54    67    53    55  
   52    54    57    58    66    67    68    69    70    71    75    59    60    61    53    55  
   54    57    66    67    68    69    59    53  
   55    56    62    63    64    65    54    67  
   57    58    66    67    68    69    59    60    61  
   56    62    63    64    65  
   62    63    64    65  
   58    66    67    68    69    59    60    61  
   66    67    59  
   60    61    66    67  
   61  
    0  
   63    64    65  
   64    65  
   65  
    0  
   67    68    69    70    71    75  
   68    69    70    71    72    75    76  
   69    70    71    75  
   70    71    72    73    74    75    76    77    78    79  
   71    72    75    76  
   72    73    74    75    76    77    78    79  
   73    74    75    76    77    78    79  
   74    75    76  
   75    76  
   76    77    78    79  
   77    78    79  
   78    79  
   79  
    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   0.047500   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   2.9000   0.1400  -0.415000   1.5900   1.4000   0.020110767  -0.896042159
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   47   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   51   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   54   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   55   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   60   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   61   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   64   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   65   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   66   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   67   3.5000   0.0660   0.236500   1.9750   1.7500   0.005000000  -0.741685710
   68   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   69   3.5000   0.0660   0.099700   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   72   3.5000   0.0660  -0.120000   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   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   76   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   655.000  1.490
   33    37   320.000  1.410
   37    38   340.000  1.090
   37    39   317.000  1.510
   37    40   268.000  1.529
   39    43   317.000  1.510
   39    46   549.000  1.340
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    49   268.000  1.529
   49    50   340.000  1.090
   49    51   268.000  1.529
   49    53   320.000  1.410
   51    52   340.000  1.090
   51    54   317.000  1.510
   51    67   268.000  1.529
   54    57   320.000  1.462
   54    59   549.000  1.340
   57    58   570.000  1.229
   57    66   214.000  1.327
   66    67   320.000  1.410
   67    68   340.000  1.090
   67    69   275.000  1.510
   69    70   340.000  1.088
   69    71   260.000  1.509
   69    75   335.000  1.432
   71    72   275.000  1.510
   71    75   335.000  1.432
   71    76   275.000  1.510
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    40   268.000  1.529
   40    41   340.000  1.090
   40    42   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   59    60   340.000  1.080
   59    61   340.000  1.080
   53    55   214.000  1.327
   55    56   570.000  1.229
   55    62   317.000  1.522
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   46    47   340.000  1.080
   46    48   340.000  1.080
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33   110.00000  101.00000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37   100.00000  113.00000
   33    37    38    35.00000  109.50000
   33    37    39    85.00000  110.90400
   33    37    40    50.00000  109.50000
   37    39    43    65.00000  117.92700
   37    39    46    70.00000  124.00000
   37    40    72    58.35000  112.70000
   37    40    41    37.50000  110.70000
   37    40    42    37.50000  110.70000
   39    37    38    35.00000  109.50000
   39    43    44    35.00000  109.50000
   39    43    45    35.00000  109.50000
   39    43    49    70.00000  112.02700
   39    46    47    35.00000  120.00000
   39    46    48    35.00000  120.00000
   43    49    50    37.50000  110.70000
   43    49    51    58.35000  112.70000
   43    49    53    50.00000  109.50000
   45    43    44    33.00000  107.80000
   49    43    44    37.50000  110.70000
   49    43    45    37.50000  110.70000
   49    51    52    37.50000  110.70000
   49    51    54    70.00000  112.02700
   49    51    67    58.35000  112.70000
   49    53    55    83.00000  116.90000
   51    49    50    37.50000  110.70000
   51    54    57    65.00000  116.34900
   51    54    59    70.00000  124.00000
   51    67    66    50.00000  109.50000
   51    67    68    37.50000  110.70000
   51    67    69    70.00000  112.37300
   54    51    52    35.00000  109.50000
   54    57    58    80.00000  123.72100
   54    57    66    90.00000  111.29400
   54    59    60    35.00000  120.00000
   54    59    61    35.00000  120.00000
   57    66    67    83.00000  116.90000
   66    57    58    83.00000  123.40000
   66    67    68    35.00000  109.50000
   66    67    69    50.00000  109.50000
   67    51    52    37.50000  110.70000
   67    51    54    70.00000  112.02700
   67    69    70    40.00000  115.04500
   67    69    71    60.00000  120.94000
   67    69    75    80.00000  116.47100
   69    67    68    45.00000  109.38400
   69    71    72    60.00000  120.94000
   69    71    75    15.00000   60.43100
   69    71    76    60.00000  120.94000
   69    75    71    15.00000   59.14900
   71    69    70    37.50000  117.20000
   71    72    73    45.00000  109.38400
   71    72    74    45.00000  109.38400
   71    72    40    70.00000  112.37300
   71    76    77    45.00000  109.38400
   71    76    78    45.00000  109.38400
   71    76    79    45.00000  109.38400
   72    40    41    37.50000  110.70000
   72    40    42    37.50000  110.70000
   74    72    73    33.00000  107.80000
   40    37    38    37.50000  110.70000
   40    37    39    70.00000  112.02700
   40    72    73    37.50000  110.70000
   40    72    74    37.50000  110.70000
   42    40    41    33.00000  107.80000
   75    69    70    50.00000  114.27700
   75    69    71    15.00000   60.43100
   75    71    72    80.00000  116.47100
   76    71    72    58.35000  112.70000
   76    71    75    80.00000  116.47100
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   59    54    57    65.00000  118.96000
   61    59    60    35.00000  117.00000
   53    49    50    35.00000  109.50000
   53    49    51    50.00000  109.50000
   53    55    56    83.00000  123.40000
   53    55    62    81.00000  111.40000
   55    62    63    35.00000  109.50000
   55    62    64    35.00000  109.50000
   55    62    65    35.00000  109.50000
   62    55    56    80.00000  120.40000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   46    39    43    70.00000  124.00000
   48    46    47    35.00000  117.00000
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   0.00000  1.0 1.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -2.50000 -1.0 2.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    37    38   0.37500  1.0 3.0
   29    33    37    39   0.37500  1.0 3.0
   29    33    37    40   0.37500  1.0 3.0
   33    37    39    43   0.09700  1.0 1.0
   33    37    39    43   0.15600 -1.0 2.0
   33    37    39    43  -0.50800  1.0 3.0
   33    37    39    46   0.39000  1.0 1.0
   33    37    39    46  -0.05800 -1.0 2.0
   33    37    39    46  -0.55150  1.0 3.0
   33    37    40    72   0.62750  1.0 1.0
   33    37    40    72  -0.30950 -1.0 2.0
   33    37    40    72   0.27300  1.0 3.0
   33    37    40    41   0.23400  1.0 3.0
   33    37    40    42   0.23400  1.0 3.0
   37    39    43    44   0.34800  1.0 3.0
   37    39    43    45   0.34800  1.0 3.0
   37    39    43    49   0.46850  1.0 1.0
   37    39    43    49   0.08550 -1.0 2.0
   37    39    43    49   0.09800  1.0 3.0
   37    39    46    47   7.00000 -1.0 2.0
   37    39    46    48   7.00000 -1.0 2.0
   38    37    39    43   0.34800  1.0 3.0
   38    37    39    46   0.00000  1.0 1.0
   38    37    40    72   0.15000  1.0 3.0
   38    37    40    41   0.15000  1.0 3.0
   38    37    40    42   0.15000  1.0 3.0
   39    37    40    72   0.34400  1.0 1.0
   39    37    40    72   0.09450 -1.0 2.0
   39    37    40    72   0.11100  1.0 3.0
   39    37    40    41   0.15000  1.0 3.0
   39    37    40    42   0.15000  1.0 3.0
   39    43    49    50   0.15000  1.0 3.0
   39    43    49    51   0.34400  1.0 1.0
   39    43    49    51   0.09450 -1.0 2.0
   39    43    49    51   0.11100  1.0 3.0
   39    43    49    53   0.61850  1.0 1.0
   39    43    49    53  -0.22750 -1.0 2.0
   39    43    49    53   0.15300  1.0 3.0
   43    39    46    47   7.00000 -1.0 2.0
   43    39    46    48   7.00000 -1.0 2.0
   43    49    51    52   0.15000  1.0 3.0
   43    49    51    54   0.34400  1.0 1.0
   43    49    51    54   0.09450 -1.0 2.0
   43    49    51    54   0.11100  1.0 3.0
   43    49    51    67   0.56750  1.0 1.0
   43    49    51    67  -0.07550 -1.0 2.0
   43    49    51    67   0.20000  1.0 3.0
   43    49    53    55  -0.25900  1.0 1.0
   43    49    53    55  -0.47000 -1.0 2.0
   43    49    53    55   0.11750  1.0 3.0
   44    43    49    50   0.15000  1.0 3.0
   44    43    49    51   0.15000  1.0 3.0
   44    43    49    53   0.23400  1.0 3.0
   45    43    49    50   0.15000  1.0 3.0
   45    43    49    51   0.15000  1.0 3.0
   45    43    49    53   0.23400  1.0 3.0
   49    51    54    57   0.09700  1.0 1.0
   49    51    54    57   0.15600 -1.0 2.0
   49    51    54    57  -0.50800  1.0 3.0
   49    51    54    59   0.09850  1.0 1.0
   49    51    54    59   0.15250 -1.0 2.0
   49    51    54    59  -0.50650  1.0 3.0
   49    51    67    66   0.62750  1.0 1.0
   49    51    67    66  -0.30950 -1.0 2.0
   49    51    67    66   0.27300  1.0 3.0
   49    51    67    68   0.15000  1.0 3.0
   49    51    67    69   0.47050  1.0 1.0
   49    51    67    69   0.03900 -1.0 2.0
   49    51    67    69   0.20100  1.0 3.0
   49    53    55    56   3.00000 -1.0 2.0
   49    53    55    62   1.63150  1.0 1.0
   49    53    55    62   2.92000 -1.0 2.0
   50    49    51    52   0.15000  1.0 3.0
   50    49    51    54   0.15000  1.0 3.0
   50    49    51    67   0.15000  1.0 3.0
   50    49    53    55   0.08050  1.0 3.0
   51    49    53    55  -0.25900  1.0 1.0
   51    49    53    55  -0.47000 -1.0 2.0
   51    49    53    55   0.11750  1.0 3.0
   51    54    57    58  -0.64400  1.0 1.0
   51    54    57    58   0.26850 -1.0 2.0
   51    54   -57    66  -0.15000  1.0 1.0
   51    54   -57    66   0.89550 -1.0 2.0
   51    54   -57    66  -0.06900  1.0 3.0
   51    54    59    60   7.00000 -1.0 2.0
   51    54    59    61   7.00000 -1.0 2.0
   51    67    69    70   0.15000  1.0 3.0
   51    67    69    71   0.07850  1.0 1.0
   51    67    69    71  -0.03950 -1.0 2.0
   51    67    69    71   0.67350  1.0 3.0
   51    67    69    75   0.02550  1.0 1.0
   51    67    69    75  -0.02600 -1.0 2.0
   51    67    69    75   1.20400  1.0 3.0
   52    51    54    57   0.15000  1.0 3.0
   52    51    54    59   0.00000  1.0 1.0
   52    51    67    66   0.23400  1.0 3.0
   52    51    67    68   0.15000  1.0 3.0
   52    51    67    69   0.15000  1.0 3.0
   54    51   -67    66   0.61850  1.0 1.0
   54    51   -67    66  -0.22750 -1.0 2.0
   54    51   -67    66   0.15300  1.0 3.0
   54    51    67    68   0.15000  1.0 3.0
   54    51    67    69   0.34400  1.0 1.0
   54    51    67    69   0.09450 -1.0 2.0
   54    51    67    69   0.11100  1.0 3.0
   54    57   -66    67   2.00000 -1.0 2.0
   57    54    59    60   7.00000 -1.0 2.0
   57    54    59    61   7.00000 -1.0 2.0
   57    66   -67    51  -0.25900  1.0 1.0
   57    66   -67    51  -0.47000 -1.0 2.0
   57    66   -67    51   0.11750  1.0 3.0
   57    66    67    68   0.08050  1.0 3.0
   57    66    67    69  -0.25900  1.0 1.0
   57    66    67    69  -0.47000 -1.0 2.0
   57    66    67    69   0.11750  1.0 3.0
   58    57    66    67   3.00000 -1.0 2.0
   66    67    69    70   0.23400  1.0 3.0
   66    67    69    71  -0.26800  1.0 1.0
   66    67    69    71   0.69150 -1.0 2.0
   66    67    69    71  -0.48750  1.0 3.0
   66    67    69    75   1.11900  1.0 1.0
   66    67    69    75  -1.16350 -1.0 2.0
   66    67    69    75  -0.34150  1.0 3.0
   67    51   -54    57   0.09700  1.0 1.0
   67    51   -54    57   0.15600 -1.0 2.0
   67    51   -54    57  -0.50800  1.0 3.0
   67    51    54    59   0.09850  1.0 1.0
   67    51    54    59   0.15250 -1.0 2.0
   67    51    54    59  -0.50650  1.0 3.0
   67    69    71    72   0.56750  1.0 1.0
   67    69    71    72  -0.07550 -1.0 2.0
   67    69    71    72   0.20000  1.0 3.0
   67    69   -71    75   0.02550  1.0 1.0
   67    69   -71    75  -0.02600 -1.0 2.0
   67    69   -71    75   1.20400  1.0 3.0
   67    69    71    76   0.56750  1.0 1.0
   67    69    71    76  -0.07550 -1.0 2.0
   67    69    71    76   0.20000  1.0 3.0
   67    69   -75    71   0.06250  1.0 1.0
   67    69   -75    71  -0.01100 -1.0 2.0
   67    69   -75    71   0.28050  1.0 3.0
   68    67    69    70   0.15000  1.0 3.0
   68    67    69    71   0.15000  1.0 3.0
   68    67    69    75   0.23400  1.0 3.0
   69    71    72    73   0.15000  1.0 3.0
   69    71    72    74   0.15000  1.0 3.0
   69    71    72    40   0.07850  1.0 1.0
   69    71    72    40  -0.03950 -1.0 2.0
   69    71    72    40   0.67350  1.0 3.0
   69    71    76    77   0.15000  1.0 3.0
   69    71    76    78   0.15000  1.0 3.0
   69    71    76    79   0.15000  1.0 3.0
   70    69    71    72   0.15000  1.0 3.0
   70    69   -71    75   0.23400  1.0 3.0
   70    69    71    76   0.15000  1.0 3.0
   70    69   -75    71   0.36800  1.0 3.0
   71    72    40    37   0.47050  1.0 1.0
   71    72    40    37   0.03900 -1.0 2.0
   71    72    40    37   0.20100  1.0 3.0
   71    72    40    41   0.15000  1.0 3.0
   71    72    40    42   0.15000  1.0 3.0
   72    71   -75    69   0.06250  1.0 1.0
   72    71   -75    69  -0.01100 -1.0 2.0
   72    71   -75    69   0.28050  1.0 3.0
   72    71    76    77   0.15000  1.0 3.0
   72    71    76    78   0.15000  1.0 3.0
   72    71    76    79   0.15000  1.0 3.0
   73    72    40    37   0.15000  1.0 3.0
   73    72    40    41   0.15000  1.0 3.0
   73    72    40    42   0.15000  1.0 3.0
   74    72    40    37   0.15000  1.0 3.0
   74    72    40    41   0.15000  1.0 3.0
   74    72    40    42   0.15000  1.0 3.0
   40    37    39    43   0.46850  1.0 1.0
   40    37    39    43   0.08550 -1.0 2.0
   40    37    39    43   0.09800  1.0 3.0
   40    37    39    46   0.09850  1.0 1.0
   40    37    39    46   0.15250 -1.0 2.0
   40    37    39    46  -0.50650  1.0 3.0
   75    69   -71    72   0.02550  1.0 1.0
   75    69   -71    72  -0.02600 -1.0 2.0
   75    69   -71    72   1.20400  1.0 3.0
   75    69   -71    76   0.02550  1.0 1.0
   75    69   -71    76  -0.02600 -1.0 2.0
   75    69   -71    76   1.20400  1.0 3.0
   75    71    72    73   0.23400  1.0 3.0
   75    71    72    74   0.23400  1.0 3.0
   75    71    72    40   0.02550  1.0 1.0
   75    71    72    40  -0.02600 -1.0 2.0
   75    71    72    40   1.20400  1.0 3.0
   75    71    76    77   0.23400  1.0 3.0
   75    71    76    78   0.23400  1.0 3.0
   75    71    76    79   0.23400  1.0 3.0
   76    71    72    73   0.15000  1.0 3.0
   76    71    72    74   0.15000  1.0 3.0
   76    71    72    40   0.56750  1.0 1.0
   76    71    72    40  -0.07550 -1.0 2.0
   76    71    72    40   0.20000  1.0 3.0
   76    71   -75    69   0.06250  1.0 1.0
   76    71   -75    69  -0.01100 -1.0 2.0
   76    71   -75    69   0.28050  1.0 3.0
   59    54    57    58   1.00000 -1.0 2.0
   59    54    57    66  -0.56150  1.0 1.0
   59    54    57    66   2.19150 -1.0 2.0
   53    49    51    52   0.23400  1.0 3.0
   53    49    51    54   0.61850  1.0 1.0
   53    49    51    54  -0.22750 -1.0 2.0
   53    49    51    54   0.15300  1.0 3.0
   53    49    51    67   0.62750  1.0 1.0
   53    49    51    67  -0.30950 -1.0 2.0
   53    49    51    67   0.27300  1.0 3.0
   53    55    62    63   0.00000  1.0 1.0
   53    55    62    64   0.00000  1.0 1.0
   53    55    62    65   0.00000  1.0 1.0
   56    55    62    63   0.00000  1.0 1.0
   56    55    62    64   0.00000  1.0 1.0
   56    55    62    65   0.00000  1.0 1.0
   46    39    43    44   0.00000  1.0 1.0
   46    39    43    45   0.00000  1.0 1.0
   46    39    43    49   0.09850  1.0 1.0
   46    39    43    49   0.15250 -1.0 2.0
   46    39    43    49  -0.50650  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
   36    30    34    35  10.50000 -1.0 2.0
   37    43    39    46   1.10000 -1.0 2.0
   51    57    54    59   1.10000 -1.0 2.0
   54    66    57    58  10.50000 -1.0 2.0
   60    61    59    54   1.10000 -1.0 2.0
   53    62    55    56  10.50000 -1.0 2.0
   47    48    46    39   1.10000 -1.0 2.0
END
