* LIGAND DATABASE FILE (OPLS2005)
*
001      89    89    158    227     454
    1     0 S   NP   _N1_     1    29.05669    97.45885   -24.02036
    2     1 S   H    _HN1     2     1.02949    63.98857     1.62317
    3     1 S   H    _H1_     3     1.02829    43.95718   169.50589
    4     1 S   H    _H2_     4     1.02792   113.12399   -98.32372
    5     1 S   CT   _CA1     5     1.50119   133.48027    95.78505
    6     5 S   HC   _HA1     6     1.09574   105.18469   104.76870
    7     5 S   CO3  _C1_     7     1.53780   112.38565   -15.47501
    8     7 S   O2Z  _O11     8     1.26374   115.01307   -44.34415
    9     7 S   O2Z  _O12     9     1.26231   114.94136   134.67251
   10     5 S   CT   _CB1    10     1.53066   107.40784  -137.26770
   11    10 S   HC   HB11    11     1.09839   109.37933   -49.43446
   12    10 S   HC   HB12    12     1.09811   110.46946    67.16916
   13    10 S   CT   _CG1    13     1.53012   112.60702  -170.35904
   14    13 S   HC   HG11    14     1.09576   110.71242   -66.13620
   15    13 S   HC   HG12    15     1.09671   109.72087    53.10329
   16    13 S   C    _CD1    16     1.51821   112.03811   173.60766
   17    16 S   O    _OE1    17     1.22754   123.19384    10.87124
   18    16 S   N    _N2_    18     1.38652   111.77221  -169.27841
   19    18 S   H    _HN2    19     1.01600   119.08697     1.54560
   20    18 S   CT1  _CA2    20     1.46249   123.34000   177.03654
   21    20 S   HC   _HA2    21     1.09747   109.03771     9.55656
   22    20 S   C    _C2_    22     1.53743   110.26670  -105.99024
   23    22 S   O    _O2_    23     1.23111   121.81007  -161.26973
   24    20 S   CT   _CB2    32     1.53357   111.10283   131.23364
   25    24 S   HC   HB21    33     1.09472   109.69430    53.89822
   26    24 S   HC   HB22    34     1.09476   110.68597   173.20436
   27    22 S   N    _N3_    24     1.38169   114.39994    25.66986
   28    27 S   H    _HN3    25     1.01525   119.55971    -4.06394
   29    24 S   S    _SG2    35     1.82835   111.16466   -67.28922
   30    27 S   CT   _CA3    26     1.45264   123.30004   177.37408
   31    30 S   HC   HA31    27     1.09551   107.72066   -59.35590
   32    30 S   HC   HA32    28     1.09558   107.77013    57.08048
   33    29 S   CT   _C22    36     1.83625    99.57496   174.93218
   34    33 S   HC   _H3_    37     1.09434   106.52500    40.89285
   35    30 S   CO3  _C3_    29     1.52978   114.01851   178.87430
   36    35 S   O2Z  _O31    30     1.26396   116.08530    -1.08606
   37    35 S   O2Z  _O32    31     1.26431   114.43934   178.90514
   38    33 S   CM   _C11    38     1.53319   110.78046   -80.93224
   39    33 S   CT   _C18    86     1.53093   108.94758   154.26335
   40    39 S   HC   _H43    87     1.09571   112.72659    57.60658
   41    39 S   HC   _H44    88     1.09635   110.83892   -63.08669
   42    39 S   HC   _H45    89     1.09611   110.49481   178.27717
   43    38 S   CMA  _C12    39     1.36775   122.91172   110.11986
   44    43 S   OM   _O21    40     1.26871   125.58647   179.66780
   45    38 S   CT   _C17    82     1.52145   115.33321   -71.40483
   46    45 S   HC   _H40    83     1.09467   110.28600   -68.10555
   47    45 S   HC   _H41    84     1.09426   113.46306   171.87155
   48    45 S   HC   _H42    85     1.09419   111.03483    52.25024
   49    43 S   OS   _O26    41     1.41392   111.80359    -2.88459
   50    49 S   CT   _C23    42     1.44279   116.37966   133.72547
   51    50 S   HC   _H53    43     1.09760   110.77238    36.66525
   52    50 S   CT   _C13    44     1.55395   108.21825   154.52271
   53    52 S   HC   _H32    45     1.09631   109.58337   171.91791
   54    50 S   CT   _C20    67     1.54585   108.25747   -83.10305
   55    54 S   HC   _H48    68     1.09762   109.29211   -55.70012
   56    54 S   HC   _H49    69     1.09824   109.30762    57.45819
   57    52 S   CM   _C4_    46     1.49556   110.74988   -66.43254
   58    54 S   CM   _C10    70     1.51647   114.73422   178.93412
   59    57 S   CO4  _C5_    47     1.47399   109.50698   101.20406
   60    59 S   O    _O22    48     1.21741   127.05613  -170.25587
   61    57 S   CM   _C6_    64     1.33559   128.13344   -80.65217
   62    61 S   HC   _H28    65     1.08490   120.70974     1.22605
   63    61 S   HC   _H29    66     1.08493   121.71347  -179.12330
   64    58 S   CM   _C8_    71     1.34729   120.10578   116.48021
   65    64 S   HC   _H31    72     1.08875   118.00128     0.41354
   66    58 S   CT   _C16    78     1.50409   115.32810   -64.94460
   67    66 S   HC   _H37    79     1.09547   110.21407   -44.16938
   68    66 S   HC   _H38    80     1.09439   110.39677    75.51183
   69    66 S   HC   _H39    81     1.09247   113.18493  -163.20281
   70    59 S   OS   _O23    49     1.36195   106.96710     9.52382
   71    64 S   CT   _C19    73     1.49474   127.93042  -178.87656
   72    71 S   HC   _H46    74     1.09146   113.53854     9.31091
   73    71 S   HC   _H47    75     1.09426   109.71122  -112.96563
   74    52 S   CT   _C14    50     1.53438   114.16822    45.95156
   75    74 S   HC   _H33    51     1.09096   111.61500    19.89852
   76    71 S   OH   _O24    76     1.42222   108.22711   128.91891
   77    76 S   HO   _H54    77     0.97211   107.07855   177.61296
   78    74 S   CM   _C7_    52     1.50944   113.08296   146.36396
   79    78 S   HC   _H30    53     1.09016   114.30321    62.44397
   80    78 S   CM   _C9_    54     1.34794   128.21720  -117.90702
   81    80 S   CT   _C15    55     1.50420   125.30247     0.00000
   82    81 S   HC   _H34    56     1.09498   110.35480   122.00277
   83    81 S   HC   _H35    57     1.09511   109.96160  -118.67330
   84    81 S   HC   _H36    58     1.09127   113.82310     1.81941
   85    80 S   CT   _C21    59     1.50922   119.96036  -178.71641
   86    85 S   HC   _H50    60     1.09514   112.22902     1.93310
   87    85 S   HC   _H51    61     1.09529   110.05877   122.26284
   88    85 S   OH   _O25    62     1.42087   109.57319  -118.15805
   89    88 S   HO   _H55    63     0.97207   107.03519  -179.58363
  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   9   5   4   3
  13   7   2   1   1  12   5   2   1   1  10   3   4   2   1   1
  10  16   8  17   8  12   4   3   9  10   8   3   4   1   1  10
   5   4   2   1   1   5   4   3   2   6   3   1   1  10   3   9
   7   3   2   1   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    43    45    39    40    41    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    43    44    49    45    46    47    48    39    40    41    42  
   38    43    45    39    40    41    42  
   36    37  
   37  
    0  
   43    44    49    50    45    46    47    48    39    40    41    42  
   40    41    42    43    45  
   41    42  
   42  
    0  
   44    49    50    51    52    54    45    46    47    48  
   49    50    45  
   46    47    48    49  
   47    48  
   48  
    0  
   50    51    52    53    57    74    54    55    56    58  
   51    52    53    57    59    70    74    75    78    61    54    55    56    58    64    66  
   52    53    57    74    54    55    56    58  
   53    57    59    60    70    74    75    78    79    80    61    62    63    54    55    56    58  
   57    59    70    74    75    78    61    54  
   55    56    58    64    65    71    66    67    68    69    57    74  
   56    58    64    66  
   58    64    66  
   59    60    70    74    75    78    61    62    63  
   64    65    71    72    73    76    66    67    68    69  
   60    70    74    75    78    61    62    63  
   70    74    61  
   62    63    70    74  
   63  
    0  
   65    71    72    73    76    77    66    67    68    69  
   71    72    73    76    66  
   67    68    69    71  
   68    69  
   69  
    0  
   74    75    78    79    80  
   72    73    76    77  
   73    76    77  
   76    77  
   75    78    79    80    81    85  
   78    79    80  
   77  
    0  
   79    80    81    82    83    84    85    86    87    88  
   80    81    85  
   81    82    83    84    85    86    87    88    89  
   82    83    84    85    86    87    88  
   83    84    85  
   84    85  
   85  
   86    87    88    89  
   87    88    89  
   88    89  
   89  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   50   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   58   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   59   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   61   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   65   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   71   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   76   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   77   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   78   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   79   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   81   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   89   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   268.000  1.529
   38    43   465.000  1.376
   38    45   317.000  1.510
   43    44   745.000  1.250
   43    49   440.000  1.360
   49    50   320.000  1.410
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    54   268.000  1.529
   52    53   340.000  1.090
   52    57   317.000  1.510
   52    74   268.000  1.529
   57    59   320.000  1.462
   57    61   549.000  1.340
   59    60   570.000  1.229
   59    70   214.000  1.327
   70    74   320.000  1.410
   74    75   340.000  1.090
   74    78   317.000  1.510
   78    79   340.000  1.080
   78    80   549.000  1.340
   80    81   317.000  1.510
   80    85   317.000  1.510
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   85    86   340.000  1.090
   85    87   340.000  1.090
   85    88   320.000  1.410
   88    89   553.000  0.945
   61    62   340.000  1.080
   61    63   340.000  1.080
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    58   317.000  1.510
   58    64   549.000  1.340
   58    66   317.000  1.510
   64    65   340.000  1.080
   64    71   317.000  1.510
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    76   320.000  1.410
   76    77   553.000  0.945
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    39    75.00000  111.63000
   33    38    43    70.00000  124.00000
   33    38    45    65.00000  117.92700
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    43    44    65.00000  137.10300
   38    43    49    80.00000  120.01400
   38    45    46    35.00000  109.50000
   38    45    47    35.00000  109.50000
   38    45    48    35.00000  109.50000
   43    49    50    90.00000  111.18400
   49    43    44    65.00000  121.00000
   49    50    51    35.00000  109.50000
   49    50    52    50.00000  109.50000
   49    50    54    50.00000  109.50000
   50    52    53    37.50000  110.70000
   50    52    57    70.00000  112.02700
   50    52    74    58.35000  112.70000
   50    54    55    37.50000  110.70000
   50    54    56    37.50000  110.70000
   50    54    58    70.00000  112.02700
   52    50    51    37.50000  110.70000
   52    57    59    65.00000  116.34900
   52    57    61    70.00000  124.00000
   52    74    70    50.00000  109.50000
   52    74    75    37.50000  110.70000
   52    74    78    70.00000  112.02700
   57    52    53    35.00000  109.50000
   57    59    60    80.00000  123.72100
   57    59    70    90.00000  111.29400
   57    61    62    35.00000  120.00000
   57    61    63    35.00000  120.00000
   59    70    74    83.00000  116.90000
   70    59    60    83.00000  123.40000
   70    74    75    35.00000  109.50000
   70    74    78    85.00000  110.90400
   74    52    53    37.50000  110.70000
   74    52    57    70.00000  112.02700
   74    78    79    35.00000  117.00000
   74    78    80    70.00000  124.00000
   78    74    75    35.00000  109.50000
   78    80    81    70.00000  124.00000
   78    80    85    70.00000  124.00000
   80    78    79    35.00000  120.00000
   80    81    82    35.00000  109.50000
   80    81    83    35.00000  109.50000
   80    81    84    35.00000  109.50000
   80    85    86    35.00000  109.50000
   80    85    87    35.00000  109.50000
   80    85    88    90.00000  110.39200
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   85    80    81    65.00000  117.92700
   85    88    89    55.00000  108.50000
   87    85    86    33.00000  107.80000
   88    85    86    35.00000  109.50000
   88    85    87    35.00000  109.50000
   61    57    59    65.00000  118.96000
   63    61    62    35.00000  117.00000
   54    50    51    37.50000  110.70000
   54    50    52    58.35000  112.70000
   54    58    64    70.00000  124.00000
   54    58    66    65.00000  117.92700
   56    54    55    33.00000  107.80000
   58    54    55    35.00000  109.50000
   58    54    56    35.00000  109.50000
   58    64    65    35.00000  120.00000
   58    64    71    70.00000  124.00000
   58    66    67    35.00000  109.50000
   58    66    68    35.00000  109.50000
   58    66    69    35.00000  109.50000
   64    71    72    35.00000  109.50000
   64    71    73    35.00000  109.50000
   64    71    76    90.00000  110.39200
   71    64    65    35.00000  117.00000
   71    76    77    55.00000  108.50000
   73    71    72    33.00000  107.80000
   76    71    72    35.00000  109.50000
   76    71    73    35.00000  109.50000
   66    58    64    70.00000  124.00000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   45    38    43    70.00000  124.00000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  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    38    43   0.42700  1.0 1.0
   29    33    38    43  -0.70350 -1.0 2.0
   29    33    38    43  -0.43150  1.0 3.0
   29    33    38    45   0.30250  1.0 1.0
   29    33    38    45  -0.14950 -1.0 2.0
   29    33    38    45   0.36900  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   33    38    43    44   7.00000 -1.0 2.0
   33    38    43    49   7.00000 -1.0 2.0
   33    38    45    46   0.34800  1.0 3.0
   33    38    45    47   0.34800  1.0 3.0
   33    38    45    48   0.34800  1.0 3.0
   34    33    38    43   0.00000  1.0 1.0
   34    33    38    45   0.34800  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    42   0.15000  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    41   0.15000  1.0 3.0
   38    33    39    42   0.15000  1.0 3.0
   38    43    49    50  -2.26850  1.0 1.0
   38    43    49    50   3.39050 -1.0 2.0
   43    38    45    46   0.00000  1.0 1.0
   43    38    45    47   0.00000  1.0 1.0
   43    38    45    48   0.00000  1.0 1.0
   43    49    50    51   0.08050  1.0 3.0
   43    49    50    52  -0.46850  1.0 1.0
   43    49    50    52   0.09300 -1.0 2.0
   43    49    50    52  -0.12850  1.0 3.0
   43    49    50    54  -0.46850  1.0 1.0
   43    49    50    54   0.09300 -1.0 2.0
   43    49    50    54  -0.12850  1.0 3.0
   44    43    49    50   2.00000 -1.0 2.0
   49    50    52    53   0.23400  1.0 3.0
   49    50    52    57   0.61850  1.0 1.0
   49    50    52    57  -0.22750 -1.0 2.0
   49    50    52    57   0.15300  1.0 3.0
   49    50    52    74   0.62750  1.0 1.0
   49    50    52    74  -0.30950 -1.0 2.0
   49    50    52    74   0.27300  1.0 3.0
   49    50    54    55   0.23400  1.0 3.0
   49    50    54    56   0.23400  1.0 3.0
   49    50    54    58   0.61850  1.0 1.0
   49    50    54    58  -0.22750 -1.0 2.0
   49    50    54    58   0.15300  1.0 3.0
   50    52    57    59   0.09700  1.0 1.0
   50    52    57    59   0.15600 -1.0 2.0
   50    52    57    59  -0.50800  1.0 3.0
   50    52    57    61   0.09850  1.0 1.0
   50    52    57    61   0.15250 -1.0 2.0
   50    52    57    61  -0.50650  1.0 3.0
   50    52    74    70   0.62750  1.0 1.0
   50    52    74    70  -0.30950 -1.0 2.0
   50    52    74    70   0.27300  1.0 3.0
   50    52    74    75   0.15000  1.0 3.0
   50    52    74    78   0.34400  1.0 1.0
   50    52    74    78   0.09450 -1.0 2.0
   50    52    74    78   0.11100  1.0 3.0
   50    54    58    64   0.09850  1.0 1.0
   50    54    58    64   0.15250 -1.0 2.0
   50    54    58    64  -0.50650  1.0 3.0
   50    54    58    66   0.46850  1.0 1.0
   50    54    58    66   0.08550 -1.0 2.0
   50    54    58    66   0.09800  1.0 3.0
   51    50    52    53   0.15000  1.0 3.0
   51    50    52    57   0.15000  1.0 3.0
   51    50    52    74   0.15000  1.0 3.0
   51    50    54    55   0.15000  1.0 3.0
   51    50    54    56   0.15000  1.0 3.0
   51    50    54    58   0.15000  1.0 3.0
   52    50    54    55   0.15000  1.0 3.0
   52    50    54    56   0.15000  1.0 3.0
   52    50    54    58   0.34400  1.0 1.0
   52    50    54    58   0.09450 -1.0 2.0
   52    50    54    58   0.11100  1.0 3.0
   52    57    59    60  -0.64400  1.0 1.0
   52    57    59    60   0.26850 -1.0 2.0
   52    57   -59    70  -0.15000  1.0 1.0
   52    57   -59    70   0.89550 -1.0 2.0
   52    57   -59    70  -0.06900  1.0 3.0
   52    57    61    62   7.00000 -1.0 2.0
   52    57    61    63   7.00000 -1.0 2.0
   52    74    78    79   0.00000  1.0 1.0
   52    74    78    80   0.09850  1.0 1.0
   52    74    78    80   0.15250 -1.0 2.0
   52    74    78    80  -0.50650  1.0 3.0
   53    52    57    59   0.15000  1.0 3.0
   53    52    57    61   0.00000  1.0 1.0
   53    52    74    70   0.23400  1.0 3.0
   53    52    74    75   0.15000  1.0 3.0
   53    52    74    78   0.15000  1.0 3.0
   57    52   -74    70   0.61850  1.0 1.0
   57    52   -74    70  -0.22750 -1.0 2.0
   57    52   -74    70   0.15300  1.0 3.0
   57    52    74    75   0.15000  1.0 3.0
   57    52    74    78   0.31000  1.0 1.0
   57    52    74    78   0.14700 -1.0 2.0
   57    52    74    78   0.07550  1.0 3.0
   57    59   -70    74   2.00000 -1.0 2.0
   59    57    61    62   7.00000 -1.0 2.0
   59    57    61    63   7.00000 -1.0 2.0
   59    70   -74    52  -0.25900  1.0 1.0
   59    70   -74    52  -0.47000 -1.0 2.0
   59    70   -74    52   0.11750  1.0 3.0
   59    70    74    75   0.08050  1.0 3.0
   59    70    74    78  -0.82050  1.0 1.0
   59    70    74    78   0.00600 -1.0 2.0
   59    70    74    78   0.04400  1.0 3.0
   60    59    70    74   3.00000 -1.0 2.0
   70    74    78    79   0.00000  1.0 1.0
   70    74    78    80   0.39000  1.0 1.0
   70    74    78    80  -0.05800 -1.0 2.0
   70    74    78    80  -0.55150  1.0 3.0
   74    52   -57    59   0.09700  1.0 1.0
   74    52   -57    59   0.15600 -1.0 2.0
   74    52   -57    59  -0.50800  1.0 3.0
   74    52    57    61   0.09850  1.0 1.0
   74    52    57    61   0.15250 -1.0 2.0
   74    52    57    61  -0.50650  1.0 3.0
   74    78    80    81   7.00000 -1.0 2.0
   74    78    80    85   7.00000 -1.0 2.0
   75    74    78    79   0.33100  1.0 3.0
   75    74    78    80   0.00000  1.0 1.0
   78    80    81    82   0.00000  1.0 1.0
   78    80    81    83   0.00000  1.0 1.0
   78    80    81    84   0.00000  1.0 1.0
   78    80    85    86   0.00000  1.0 1.0
   78    80    85    87   0.00000  1.0 1.0
   78    80    85    88   0.67800  1.0 1.0
   78    80    85    88   0.47050 -1.0 2.0
   78    80    85    88  -0.62500  1.0 3.0
   79    78    80    81   7.00000 -1.0 2.0
   79    78    80    85   7.00000 -1.0 2.0
   80    85    88    89  -0.07800  1.0 1.0
   80    85    88    89  -0.21500 -1.0 2.0
   80    85    88    89  -0.03150  1.0 3.0
   81    80    85    86   0.34800  1.0 3.0
   81    80    85    87   0.34800  1.0 3.0
   81    80    85    88   0.18000  1.0 1.0
   81    80    85    88   0.16450 -1.0 2.0
   81    80    85    88   0.04450  1.0 3.0
   85    80    81    82   0.34800  1.0 3.0
   85    80    81    83   0.34800  1.0 3.0
   85    80    81    84   0.34800  1.0 3.0
   86    85    88    89   0.19450  1.0 3.0
   87    85    88    89   0.19450  1.0 3.0
   61    57    59    60   1.00000 -1.0 2.0
   61    57    59    70  -0.56150  1.0 1.0
   61    57    59    70   2.19150 -1.0 2.0
   54    50    52    53   0.15000  1.0 3.0
   54    50    52    57   0.34400  1.0 1.0
   54    50    52    57   0.09450 -1.0 2.0
   54    50    52    57   0.11100  1.0 3.0
   54    50    52    74   0.56750  1.0 1.0
   54    50    52    74  -0.07550 -1.0 2.0
   54    50    52    74   0.20000  1.0 3.0
   54    58    64    65   7.00000 -1.0 2.0
   54    58    64    71   7.00000 -1.0 2.0
   54    58    66    67   0.34800  1.0 3.0
   54    58    66    68   0.34800  1.0 3.0
   54    58    66    69   0.34800  1.0 3.0
   55    54    58    64   0.00000  1.0 1.0
   55    54    58    66   0.34800  1.0 3.0
   56    54    58    64   0.00000  1.0 1.0
   56    54    58    66   0.34800  1.0 3.0
   58    64    71    72   0.00000  1.0 1.0
   58    64    71    73   0.00000  1.0 1.0
   58    64    71    76   0.67800  1.0 1.0
   58    64    71    76   0.47050 -1.0 2.0
   58    64    71    76  -0.62500  1.0 3.0
   64    58    66    67   0.00000  1.0 1.0
   64    58    66    68   0.00000  1.0 1.0
   64    58    66    69   0.00000  1.0 1.0
   64    71    76    77  -0.07800  1.0 1.0
   64    71    76    77  -0.21500 -1.0 2.0
   64    71    76    77  -0.03150  1.0 3.0
   65    64    71    72   0.33100  1.0 3.0
   65    64    71    73   0.33100  1.0 3.0
   65    64    71    76   0.00000  1.0 1.0
   72    71    76    77   0.19450  1.0 3.0
   73    71    76    77   0.19450  1.0 3.0
   66    58    64    65   7.00000 -1.0 2.0
   66    58    64    71   7.00000 -1.0 2.0
   45    38    43    44   7.00000 -1.0 2.0
   45    38    43    49   7.00000 -1.0 2.0
   39    33    38    43   0.09850  1.0 1.0
   39    33    38    43   0.15250 -1.0 2.0
   39    33    38    43  -0.50650  1.0 3.0
   39    33    38    45   0.46850  1.0 1.0
   39    33    38    45   0.08550 -1.0 2.0
   39    33    38    45   0.09800  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    45    38    43  15.00000 -1.0 2.0
   44    49    43    38  15.00000 -1.0 2.0
   52    59    57    61   1.10000 -1.0 2.0
   57    70    59    60  10.50000 -1.0 2.0
   74    79    78    80  15.00000 -1.0 2.0
   81    85    80    78  15.00000 -1.0 2.0
   62    63    61    57   1.10000 -1.0 2.0
   54    66    58    64  15.00000 -1.0 2.0
   71    65    64    58  15.00000 -1.0 2.0
END
