* LIGAND DATABASE FILE (OPLS2005)
*
001      79    82    157    247     449
    1     0 S   NP   _N1_     1    28.75763    94.91201   -20.96703
    2     1 S   H    _HN1     2     1.02834    34.14878   138.60432
    3     1 S   H    _H1_     3     1.02778    86.93406   -92.57018
    4     1 S   H    _H2_     4     1.02961    89.28832    15.81117
    5     1 S   CT   _CA1     5     1.50113   144.87548   141.82755
    6     5 S   HC   _HA1     6     1.09560   105.30690    57.41786
    7     5 S   CO3  _C1_     7     1.53823   112.22494   -63.05851
    8     7 S   O2Z  _O11     8     1.26370   114.94649   -45.93089
    9     7 S   O2Z  _O12     9     1.26221   114.98345   133.09451
   10     5 S   CT   _CB1    10     1.53055   107.42905   175.56195
   11    10 S   HC   HB11    11     1.09825   109.66249   -48.67457
   12    10 S   HC   HB12    12     1.09826   110.30102    67.96657
   13    10 S   CT   _CG1    13     1.52985   112.55179  -169.64318
   14    13 S   HC   HG11    14     1.09591   110.50382   -59.33615
   15    13 S   HC   HG12    15     1.09631   110.03441    59.92923
   16    13 S   C    _CD1    16     1.51753   112.11011  -179.46005
   17    16 S   O    _OE1    17     1.22730   123.25303    -1.48451
   18    16 S   N    _N2_    18     1.38586   111.67354   177.99719
   19    18 S   H    _HN2    19     1.01592   119.08002     2.49096
   20    18 S   CT1  _CA2    20     1.46212   123.25986  -175.37814
   21    20 S   HC   _HA2    21     1.09723   109.41575    -7.27877
   22    20 S   C    _C2_    22     1.53342   108.85422  -123.33024
   23    22 S   O    _O2_    23     1.23032   122.08344  -147.00121
   24    20 S   CT   _CB2    32     1.53548   111.04895   114.36863
   25    24 S   HC   HB21    33     1.09339   109.15667    60.82002
   26    24 S   HC   HB22    34     1.09519   110.32785   178.83048
   27    22 S   N    _N3_    24     1.38456   113.49451    40.38962
   28    27 S   H    _HN3    25     1.01522   118.90713    -0.78932
   29    24 S   S    _SG2    35     1.83300   111.08630   -61.93495
   30    27 S   CT   _CA3    26     1.45454   123.53356   175.20245
   31    30 S   HC   HA31    27     1.09517   109.35300    22.19990
   32    30 S   HC   HA32    28     1.09500   107.09766   139.20545
   33    29 S   CT   _C16    36     1.88219   102.81193   148.25364
   34    30 S   CO3  _C3_    29     1.52910   113.01600  -101.36485
   35    34 S   O2Z  _O31    30     1.26409   115.35716   -46.02085
   36    34 S   O2Z  _O32    31     1.26349   115.01901   134.90016
   37    33 S   CT   _C7_    37     1.55446   103.57947    62.74767
   38    37 S   HC   _H26    38     1.09713   112.15512    53.86999
   39    37 S   HC   _H27    39     1.09700   111.59464   -66.28703
   40    33 S   C3T  _C11    53     1.52554   108.41238   -54.39276
   41    40 S   HC   _H32    54     1.08317   114.43283    99.62441
   42    37 S   CO4  _C4_    40     1.50347   112.35301   174.28389
   43    42 S   O    _O18    41     1.22406   123.52862   126.19079
   44    71 S   O3T  _O21    55     1.42215   115.81395   -54.19974
   45    42 S   C3T  _C13    42     1.48097   113.80613   -53.51950
   46    45 S   CT   _C8_    43     1.50593   115.51951    51.30059
   47    46 S   HC   _H28    44     1.09317   104.79187    73.53193
   48    46 S   HC   _H29    45     1.09551   111.99852  -172.19818
   49    45 S   C3T  _C14    71     1.54602   120.69698  -148.53849
   50    33 S   CT   _C15    46     1.59831   112.38441  -176.64100
   51    45 S   O3T  _O22    72     1.43476   113.48120   -83.75083
   52    49 S   CO4  _C5_    73     1.48682   119.16716    -0.12667
   53    52 S   O    _O19    74     1.22482   121.22401  -106.27457
   54    52 S   HC   _H25    75     1.10286   116.88485    74.36933
   55    49 S   CT   _C19    76     1.50402   120.34864  -160.86768
   56    55 S   HC   _H40    77     1.09451   112.53242   -50.72971
   57    55 S   HC   _H41    78     1.09538   110.49447  -170.13656
   58    55 S   HC   _H42    79     1.09446   110.08227    70.64890
   59    50 S   CT   _C9_    47     1.59232   112.44556    76.03482
   60    59 S   HC   _H30    48     1.10088   106.31759   175.36113
   61    50 S   CT   _C20    67     1.55635   112.13531   -47.29717
   62    61 S   HC   _H43    68     1.09205   113.43001    63.40430
   63    61 S   HC   _H44    69     1.09346   112.10960   -57.11097
   64    61 S   HC   _H45    70     1.09648   110.67829  -176.79448
   65    59 S   CT   _C12    49     1.55455   112.01626    60.20129
   66    65 S   HC   _H33    50     1.09648   108.99181    75.51667
   67    59 S   CT   _C18    63     1.54054   116.58147   -69.83998
   68    67 S   HC   _H37    64     1.09155   112.83803    76.10420
   69    67 S   HC   _H38    65     1.09191   112.49699   -47.42257
   70    67 S   HC   _H39    66     1.09621   110.25212  -164.93942
   71    65 S   C3T  _C10    51     1.49469   113.67812   -42.49338
   72    71 S   HC   _H31    52     1.08236   112.90817   166.23071
   73    65 S   OS   _O23    56     1.44380   112.20067  -165.72787
   74    73 S   CO4  _C6_    57     1.36313   117.17332   -83.69438
   75    74 S   O    _O20    58     1.22375   126.30169     1.45938
   76    74 S   CT   _C17    59     1.49795   109.86168  -179.96044
   77    76 S   HC   _H34    60     1.09150   109.61818   -79.40841
   78    76 S   HC   _H35    61     1.09374   109.25240   160.74412
   79    76 S   HC   _H36    62     1.09335   110.23302    42.48114
  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  13   5   4   3
  23   2   1   1  15   6   5  12   5  10   4   7  15  15   6   5
   9  15   7   6   2   1   3   2   1   1  15   9   5   2   1   1
  11   5   5   2   1   1   3   1   6   5   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    50    40    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    42    46    50    59    71    40    41    44    61  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    42    43    45    46    47    48    50    59    60    65    71    72    40    41    44    67    61    62    63    64  
   35    36  
   36  
    0  
   38    39    42    43    45    46    50    59    71    40    41    44    61    49    51  
   39    42    43    45    50    40  
   42    43    45    50    40  
   41    44    73    61    42    46    50    59    65    66    71    72  
   44    50    65    71    72  
   43    45    46    47    48    50    49    51    52    55  
   45    46    49    51  
   73    50    59    65    66    71    72  
   46    47    48    50    59    61    49    51    52    53    54    55    56    57    58  
   47    48    50    59    60    65    67    61    62    63    64    49    51    52    55  
   48    50    59    61    49    51  
   50    59    61    49    51  
   51    52    53    54    55    56    57    58    50  
   59    60    65    66    71    73    67    68    69    70    61    62    63    64    51  
   52    53    54    55    56    57    58  
   53    54    55    56    57    58  
   54    55  
   55  
   56    57    58  
   57    58  
   58  
    0  
   60    65    66    71    72    73    74    67    68    69    70    61    62    63    64  
   65    66    71    73    67    68    69    70    61  
   62    63    64    65    67  
   63    64  
   64  
    0  
   66    71    72    73    74    75    76    67    68    69    70  
   71    72    73    74    67  
   68    69    70    71    73  
   69    70  
   70  
    0  
   72    73    74  
   73  
   74    75    76    77    78    79  
   75    76    77    78    79  
   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  -0.335000   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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   44   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   45   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   46   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.259000   1.9750   1.7500   0.005000000  -0.741685710
   50   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   52   3.7500   0.1050   0.367200   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.450000   1.6780   1.4800   0.001000000  -0.126889456
   54   2.4200   0.0150   0.000000   1.3810   1.2100   0.008598240   0.268726247
   55   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.236500   1.9750   1.7500   0.005000000  -0.741685710
   66   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   67   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660   0.099700   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   74   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   75   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   76   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   78   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   79   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
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   222.000  1.810
   33    37   268.000  1.529
   33    50   268.000  1.529
   33    40   275.000  1.510
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    42   317.000  1.522
   42    43   570.000  1.229
   42    45   290.000  1.496
   45    46   275.000  1.510
   45    49   260.000  1.509
   45    51   335.000  1.432
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    50   268.000  1.529
   50    59   268.000  1.529
   50    61   268.000  1.529
   59    60   340.000  1.090
   59    65   268.000  1.529
   59    67   268.000  1.529
   65    66   340.000  1.090
   65    71   275.000  1.510
   65    73   320.000  1.410
   71    72   340.000  1.088
   71    40   260.000  1.509
   71    44   335.000  1.432
   40    41   340.000  1.088
   40    44   335.000  1.432
   73    74   214.000  1.327
   74    75   570.000  1.229
   74    76   317.000  1.522
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   340.000  1.090
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   49    51   335.000  1.432
   49    52   290.000  1.496
   49    55   275.000  1.510
   52    53   570.000  1.229
   52    54   340.000  1.090
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    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    37    75.00000  111.63000
   29    33    50    75.00000  111.63000
   29    33    40    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    42    63.00000  111.10000
   33    50    46    58.35000  112.70000
   33    50    59    58.35000  112.70000
   33    50    61    58.35000  112.70000
   33    40    71    60.00000  120.94000
   33    40    41    40.00000  115.04500
   33    40    44    80.00000  116.47100
   37    42    43    80.00000  120.40000
   37    42    45    65.00000  117.32000
   39    37    38    33.00000  107.80000
   42    37    38    35.00000  109.50000
   42    37    39    35.00000  109.50000
   42    45    46    63.00000  111.10000
   42    45    49    65.00000  117.18000
   42    45    51    80.00000  114.91000
   45    42    43    75.00000  121.36600
   45    46    47    45.00000  109.38400
   45    46    48    45.00000  109.38400
   45    46    50    70.00000  112.37300
   45    49    51    15.00000   60.43100
   45    49    52    65.00000  117.18000
   45    49    55    60.00000  120.94000
   45    51    49    15.00000   59.14900
   46    50    59    58.35000  112.70000
   46    50    61    58.35000  112.70000
   48    46    47    33.00000  107.80000
   50    33    37    58.35000  112.70000
   50    46    47    37.50000  110.70000
   50    46    48    37.50000  110.70000
   50    59    60    37.50000  110.70000
   50    59    65    58.35000  112.70000
   50    59    67    58.35000  112.70000
   50    61    62    37.50000  110.70000
   50    61    63    37.50000  110.70000
   50    61    64    37.50000  110.70000
   59    65    66    37.50000  110.70000
   59    65    71    70.00000  112.37300
   59    65    73    50.00000  109.50000
   59    67    68    37.50000  110.70000
   59    67    69    37.50000  110.70000
   59    67    70    37.50000  110.70000
   65    59    60    37.50000  110.70000
   65    71    72    40.00000  115.04500
   65    71    40    60.00000  120.94000
   65    71    44    80.00000  116.47100
   65    73    74    83.00000  116.90000
   71    65    66    45.00000  109.38400
   71    40    41    37.50000  117.20000
   71    40    44    15.00000   60.43100
   71    44    40    15.00000   59.14900
   40    33    37    70.00000  112.37300
   40    33    50    70.00000  112.37300
   40    71    72    37.50000  117.20000
   44    71    72    50.00000  114.27700
   44    71    40    15.00000   60.43100
   44    40    41    50.00000  114.27700
   73    65    66    35.00000  109.50000
   73    65    71    50.00000  109.50000
   73    74    75    83.00000  123.40000
   73    74    76    81.00000  111.40000
   74    76    77    35.00000  109.50000
   74    76    78    35.00000  109.50000
   74    76    79    35.00000  109.50000
   76    74    75    80.00000  120.40000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   67    59    60    37.50000  110.70000
   67    59    65    58.35000  112.70000
   69    67    68    33.00000  107.80000
   70    67    68    33.00000  107.80000
   70    67    69    33.00000  107.80000
   61    50    59    58.35000  112.70000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   49    45    46    60.00000  120.94000
   49    52    53    75.00000  121.36600
   49    52    54    40.00000  115.82000
   49    55    56    45.00000  109.38400
   49    55    57    45.00000  109.38400
   49    55    58    45.00000  109.38400
   51    45    46    80.00000  116.47100
   51    45    49    15.00000   60.43100
   52    49    51    80.00000  114.91000
   54    52    53    35.00000  123.00000
   55    49    51    80.00000  116.47100
   55    49    52    63.00000  111.10000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    50   0.01700  1.0 1.0
   24    29    33    50  -0.23550 -1.0 2.0
   24    29    33    50   0.21350  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.15000  1.0 3.0
   29    33    37    39   0.15000  1.0 3.0
   29    33    37    42   0.56750  1.0 1.0
   29    33    37    42  -0.07550 -1.0 2.0
   29    33    37    42   0.20000  1.0 3.0
   29    33    50    46   0.44750  1.0 1.0
   29    33    50    46  -0.17800 -1.0 2.0
   29    33    50    46   0.20200  1.0 3.0
   29    33    50    59   0.44750  1.0 1.0
   29    33    50    59  -0.17800 -1.0 2.0
   29    33    50    59   0.20200  1.0 3.0
   29    33    50    61   0.44750  1.0 1.0
   29    33    50    61  -0.17800 -1.0 2.0
   29    33    50    61   0.20200  1.0 3.0
   29    33    40    71   0.44750  1.0 1.0
   29    33    40    71  -0.17800 -1.0 2.0
   29    33    40    71   0.20200  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    44   0.56750  1.0 1.0
   29    33    40    44  -0.07550 -1.0 2.0
   29    33    40    44   0.20000  1.0 3.0
   33    37    42    43   0.30150 -1.0 2.0
   33    37    42    45   0.60050  1.0 1.0
   33    37    42    45   0.05600 -1.0 2.0
   33    37    42    45   0.26150  1.0 3.0
   33    50    59    60   0.15000  1.0 3.0
   33    50    59    65   0.56750  1.0 1.0
   33    50    59    65  -0.07550 -1.0 2.0
   33    50    59    65   0.20000  1.0 3.0
   33    50    59    67   0.56750  1.0 1.0
   33    50    59    67  -0.07550 -1.0 2.0
   33    50    59    67   0.20000  1.0 3.0
   33    50    61    62   0.15000  1.0 3.0
   33    50    61    63   0.15000  1.0 3.0
   33    50    61    64   0.15000  1.0 3.0
   33    40   -44    71   0.06250  1.0 1.0
   33    40   -44    71  -0.01100 -1.0 2.0
   33    40   -44    71   0.28050  1.0 3.0
   37    33    50    46   0.56750  1.0 1.0
   37    33    50    46  -0.07550 -1.0 2.0
   37    33    50    46   0.20000  1.0 3.0
   37    33    50    59   0.56750  1.0 1.0
   37    33    50    59  -0.07550 -1.0 2.0
   37    33    50    59   0.20000  1.0 3.0
   37    33    50    61   0.56750  1.0 1.0
   37    33    50    61  -0.07550 -1.0 2.0
   37    33    50    61   0.20000  1.0 3.0
   37    33    40    71   0.07850  1.0 1.0
   37    33    40    71  -0.03950 -1.0 2.0
   37    33    40    71   0.67350  1.0 3.0
   37    33    40    41   0.15000  1.0 3.0
   37    33    40    44   0.02550  1.0 1.0
   37    33    40    44  -0.02600 -1.0 2.0
   37    33    40    44   1.20400  1.0 3.0
   37    42   -45    46   0.60050  1.0 1.0
   37    42   -45    46   0.05600 -1.0 2.0
   37    42   -45    46   0.26150  1.0 3.0
   37    42    45    49   0.60050  1.0 1.0
   37    42    45    49   0.05600 -1.0 2.0
   37    42    45    49   0.26150  1.0 3.0
   37    42    45    51   0.55300  1.0 1.0
   37    42    45    51   1.25850 -1.0 2.0
   37    42    45    51  -0.23600  1.0 3.0
   38    37    42    43   0.00000  1.0 1.0
   38    37    42    45   0.00000  1.0 1.0
   39    37    42    43   0.00000  1.0 1.0
   39    37    42    45   0.00000  1.0 1.0
   42    45    46    47  -0.11250  1.0 3.0
   42    45    46    48  -0.11250  1.0 3.0
   42    45    46    50  -0.95700  1.0 1.0
   42    45    46    50  -0.18200 -1.0 2.0
   42    45    46    50   0.29450  1.0 3.0
   42    45   -49    51  -0.09450  1.0 1.0
   42    45   -49    51  -1.12950 -1.0 2.0
   42    45   -49    51   0.54000  1.0 3.0
   42    45    49    52   0.11950  1.0 1.0
   42    45    49    52   0.20300 -1.0 2.0
   42    45    49    52  -0.70800  1.0 3.0
   42    45    49    55  -0.95700  1.0 1.0
   42    45    49    55  -0.18200 -1.0 2.0
   42    45    49    55   0.29450  1.0 3.0
   42    45   -51    49  -1.11000  1.0 1.0
   42    45   -51    49   0.50250 -1.0 2.0
   42    45   -51    49   0.47450  1.0 3.0
   43    42    45    46   0.30150 -1.0 2.0
   43    42    45    49   0.30150 -1.0 2.0
   43    42    45    51   0.30150 -1.0 2.0
   45    46   -50    33   0.47050  1.0 1.0
   45    46   -50    33   0.03900 -1.0 2.0
   45    46   -50    33   0.20100  1.0 3.0
   45    46    50    59   0.47050  1.0 1.0
   45    46    50    59   0.03900 -1.0 2.0
   45    46    50    59   0.20100  1.0 3.0
   45    46    50    61   0.47050  1.0 1.0
   45    46    50    61   0.03900 -1.0 2.0
   45    46    50    61   0.20100  1.0 3.0
   45    49    52    53   0.30150 -1.0 2.0
   45    49    52    54   0.74550  1.0 1.0
   45    49    52    54  -0.00500 -1.0 2.0
   45    49    55    56   0.15000  1.0 3.0
   45    49    55    57   0.15000  1.0 3.0
   45    49    55    58   0.15000  1.0 3.0
   46    45   -49    51   0.02550  1.0 1.0
   46    45   -49    51  -0.02600 -1.0 2.0
   46    45   -49    51   1.20400  1.0 3.0
   46    45    49    52  -0.95700  1.0 1.0
   46    45    49    52  -0.18200 -1.0 2.0
   46    45    49    52   0.29450  1.0 3.0
   46    45    49    55   0.56750  1.0 1.0
   46    45    49    55  -0.07550 -1.0 2.0
   46    45    49    55   0.20000  1.0 3.0
   46    45   -51    49   0.06250  1.0 1.0
   46    45   -51    49  -0.01100 -1.0 2.0
   46    45   -51    49   0.28050  1.0 3.0
   46    50    59    60   0.15000  1.0 3.0
   46    50    59    65   0.56750  1.0 1.0
   46    50    59    65  -0.07550 -1.0 2.0
   46    50    59    65   0.20000  1.0 3.0
   46    50    59    67   0.56750  1.0 1.0
   46    50    59    67  -0.07550 -1.0 2.0
   46    50    59    67   0.20000  1.0 3.0
   46    50    61    62   0.15000  1.0 3.0
   46    50    61    63   0.15000  1.0 3.0
   46    50    61    64   0.15000  1.0 3.0
   47    46    50    33   0.15000  1.0 3.0
   47    46    50    59   0.15000  1.0 3.0
   47    46    50    61   0.15000  1.0 3.0
   48    46    50    33   0.15000  1.0 3.0
   48    46    50    59   0.15000  1.0 3.0
   48    46    50    61   0.15000  1.0 3.0
   50    33    37    38   0.15000  1.0 3.0
   50    33    37    39   0.15000  1.0 3.0
   50    33   -37    42  -0.95700  1.0 1.0
   50    33   -37    42  -0.18200 -1.0 2.0
   50    33   -37    42   0.29450  1.0 3.0
   50    33    40    71   0.07850  1.0 1.0
   50    33    40    71  -0.03950 -1.0 2.0
   50    33    40    71   0.67350  1.0 3.0
   50    33    40    41   0.15000  1.0 3.0
   50    33    40    44   0.02550  1.0 1.0
   50    33    40    44  -0.02600 -1.0 2.0
   50    33    40    44   1.20400  1.0 3.0
   50    59    65    66   0.15000  1.0 3.0
   50    59   -65    71   0.47050  1.0 1.0
   50    59   -65    71   0.03900 -1.0 2.0
   50    59   -65    71   0.20100  1.0 3.0
   50    59    65    73   0.62750  1.0 1.0
   50    59    65    73  -0.30950 -1.0 2.0
   50    59    65    73   0.27300  1.0 3.0
   50    59    67    68   0.15000  1.0 3.0
   50    59    67    69   0.15000  1.0 3.0
   50    59    67    70   0.15000  1.0 3.0
   59    50    61    62   0.15000  1.0 3.0
   59    50    61    63   0.15000  1.0 3.0
   59    50    61    64   0.15000  1.0 3.0
   59    65    71    72   0.15000  1.0 3.0
   59    65    71    40   0.07850  1.0 1.0
   59    65    71    40  -0.03950 -1.0 2.0
   59    65    71    40   0.67350  1.0 3.0
   59    65    71    44   0.02550  1.0 1.0
   59    65    71    44  -0.02600 -1.0 2.0
   59    65    71    44   1.20400  1.0 3.0
   59    65    73    74  -0.25900  1.0 1.0
   59    65    73    74  -0.47000 -1.0 2.0
   59    65    73    74   0.11750  1.0 3.0
   60    59    65    66   0.15000  1.0 3.0
   60    59    65    71   0.15000  1.0 3.0
   60    59    65    73   0.23400  1.0 3.0
   60    59    67    68   0.15000  1.0 3.0
   60    59    67    69   0.15000  1.0 3.0
   60    59    67    70   0.15000  1.0 3.0
   65    59    67    68   0.15000  1.0 3.0
   65    59    67    69   0.15000  1.0 3.0
   65    59    67    70   0.15000  1.0 3.0
   65    71   -40    33   0.56750  1.0 1.0
   65    71   -40    33  -0.07550 -1.0 2.0
   65    71   -40    33   0.20000  1.0 3.0
   65    71    40    41   0.15000  1.0 3.0
   65    71   -40    44   0.02550  1.0 1.0
   65    71   -40    44  -0.02600 -1.0 2.0
   65    71   -40    44   1.20400  1.0 3.0
   65    71   -44    40   0.06250  1.0 1.0
   65    71   -44    40  -0.01100 -1.0 2.0
   65    71   -44    40   0.28050  1.0 3.0
   65    73    74    75   3.00000 -1.0 2.0
   65    73    74    76   1.63150  1.0 1.0
   65    73    74    76   2.92000 -1.0 2.0
   66    65    71    72   0.15000  1.0 3.0
   66    65    71    40   0.15000  1.0 3.0
   66    65    71    44   0.23400  1.0 3.0
   66    65    73    74   0.08050  1.0 3.0
   71    65    73    74  -0.25900  1.0 1.0
   71    65    73    74  -0.47000 -1.0 2.0
   71    65    73    74   0.11750  1.0 3.0
   72    71    40    33   0.15000  1.0 3.0
   72    71    40    41   0.15000  1.0 3.0
   72    71   -40    44   0.23400  1.0 3.0
   72    71   -44    40   0.36800  1.0 3.0
   40    33    37    38   0.15000  1.0 3.0
   40    33    37    39   0.15000  1.0 3.0
   40    33    37    42  -0.95700  1.0 1.0
   40    33    37    42  -0.18200 -1.0 2.0
   40    33    37    42   0.29450  1.0 3.0
   40    33    50    46   0.47050  1.0 1.0
   40    33    50    46   0.03900 -1.0 2.0
   40    33    50    46   0.20100  1.0 3.0
   40    33   -50    59   0.47050  1.0 1.0
   40    33   -50    59   0.03900 -1.0 2.0
   40    33   -50    59   0.20100  1.0 3.0
   40    33    50    61   0.47050  1.0 1.0
   40    33    50    61   0.03900 -1.0 2.0
   40    33    50    61   0.20100  1.0 3.0
   41    40   -44    71   0.36800  1.0 3.0
   44    71   -40    33   0.02550  1.0 1.0
   44    71   -40    33  -0.02600 -1.0 2.0
   44    71   -40    33   1.20400  1.0 3.0
   44    71   -40    41   0.23400  1.0 3.0
   73    65    71    72   0.23400  1.0 3.0
   73    65    71    40  -0.26800  1.0 1.0
   73    65    71    40   0.69150 -1.0 2.0
   73    65    71    40  -0.48750  1.0 3.0
   73    65    71    44   1.11900  1.0 1.0
   73    65    71    44  -1.16350 -1.0 2.0
   73    65    71    44  -0.34150  1.0 3.0
   73    74    76    77   0.00000  1.0 1.0
   73    74    76    78   0.00000  1.0 1.0
   73    74    76    79   0.00000  1.0 1.0
   75    74    76    77   0.00000  1.0 1.0
   75    74    76    78   0.00000  1.0 1.0
   75    74    76    79   0.00000  1.0 1.0
   67    59    65    66   0.15000  1.0 3.0
   67    59    65    71   0.47050  1.0 1.0
   67    59    65    71   0.03900 -1.0 2.0
   67    59    65    71   0.20100  1.0 3.0
   67    59    65    73   0.62750  1.0 1.0
   67    59    65    73  -0.30950 -1.0 2.0
   67    59    65    73   0.27300  1.0 3.0
   61    50    59    60   0.15000  1.0 3.0
   61    50    59    65   0.56750  1.0 1.0
   61    50    59    65  -0.07550 -1.0 2.0
   61    50    59    65   0.20000  1.0 3.0
   61    50    59    67   0.56750  1.0 1.0
   61    50    59    67  -0.07550 -1.0 2.0
   61    50    59    67   0.20000  1.0 3.0
   49    45    46    47   0.15000  1.0 3.0
   49    45    46    48   0.15000  1.0 3.0
   49    45    46    50   0.07850  1.0 1.0
   49    45    46    50  -0.03950 -1.0 2.0
   49    45    46    50   0.67350  1.0 3.0
   51    45    46    47   0.23400  1.0 3.0
   51    45    46    48   0.23400  1.0 3.0
   51    45    46    50   0.02550  1.0 1.0
   51    45    46    50  -0.02600 -1.0 2.0
   51    45    46    50   1.20400  1.0 3.0
   51    45   -49    52  -0.09450  1.0 1.0
   51    45   -49    52  -1.12950 -1.0 2.0
   51    45   -49    52   0.54000  1.0 3.0
   51    45   -49    55   0.02550  1.0 1.0
   51    45   -49    55  -0.02600 -1.0 2.0
   51    45   -49    55   1.20400  1.0 3.0
   51    49    52    53   0.30150 -1.0 2.0
   51    49    52    54   0.00000  1.0 1.0
   51    49    55    56   0.23400  1.0 3.0
   51    49    55    57   0.23400  1.0 3.0
   51    49    55    58   0.23400  1.0 3.0
   52    49   -51    45  -1.11000  1.0 1.0
   52    49   -51    45   0.50250 -1.0 2.0
   52    49   -51    45   0.47450  1.0 3.0
   52    49    55    56  -0.11250  1.0 3.0
   52    49    55    57  -0.11250  1.0 3.0
   52    49    55    58  -0.11250  1.0 3.0
   55    49   -51    45   0.06250  1.0 1.0
   55    49   -51    45  -0.01100 -1.0 2.0
   55    49   -51    45   0.28050  1.0 3.0
   55    49    52    53   0.30150 -1.0 2.0
   55    49    52    54   0.74550  1.0 1.0
   55    49    52    54  -0.00500 -1.0 2.0
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    45    42    43  10.50000 -1.0 2.0
   73    76    74    75  10.50000 -1.0 2.0
   49    54    52    53  10.50000 -1.0 2.0
END
