* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    161    255     484
    1     0 S   NP   _N1_     1    28.67791    98.31024   -23.86832
    2     1 S   H    _HN1     2     1.02775   111.70385   -95.90616
    3     1 S   H    _H1_     3     1.02959    61.34909     3.79096
    4     1 S   H    _H2_     4     1.02838    46.87793   169.50227
    5     1 S   CT   _CA1     5     1.50142   135.36429    94.46322
    6     5 S   HC   _HA1     6     1.09575   105.19873   108.13230
    7     5 S   CO3  _C1_     7     1.53766   112.33810   -12.02364
    8     7 S   O2Z  _O11     8     1.26365   114.98122   -43.95668
    9     7 S   O2Z  _O12     9     1.26229   114.92139   135.04172
   10     5 S   CT   _CB1    10     1.53092   107.42188  -133.98158
   11    10 S   HC   HB11    11     1.09830   109.28097   -50.50284
   12    10 S   HC   HB12    12     1.09815   110.44380    66.02890
   13    10 S   CT   _CG1    13     1.53044   112.71868  -171.56930
   14    13 S   HC   HG11    14     1.09590   110.52541   -65.36362
   15    13 S   HC   HG12    15     1.09658   109.89120    53.86004
   16    13 S   C    _CD1    16     1.51845   112.24357   174.19931
   17    16 S   O    _OE1    17     1.22778   123.27024     2.30647
   18    16 S   N    _N2_    18     1.38608   111.81968  -177.59971
   19    18 S   H    _HN2    19     1.01582   119.10560     3.19451
   20    18 S   CT1  _CA2    20     1.45860   122.72446   177.81663
   21    20 S   HC   _HA2    21     1.09672   109.78280    24.64113
   22    20 S   C    _C2_    22     1.52792   104.99321   -92.98141
   23    22 S   O    _O2_    23     1.22986   122.38004   -80.17600
   24    20 S   CT   _CB2    32     1.53065   111.89502   147.80936
   25    24 S   HC   HB21    33     1.09593   110.94963    48.97671
   26    24 S   HC   HB22    34     1.09404   109.75441   168.07737
   27    22 S   N    _N3_    24     1.38557   112.78458    95.88805
   28    27 S   H    _HN3    25     1.01550   119.49959     2.20034
   29    24 S   S    _SG2    35     1.82506   111.15425   -71.76219
   30    27 S   CT   _CA3    26     1.45468   123.24135   177.86723
   31    30 S   HC   HA31    27     1.09508   109.32690    24.46140
   32    30 S   HC   HA32    28     1.09485   107.17675   141.64618
   33    29 S   CT   _C17    36     1.83907    98.59524  -176.44840
   34    33 S   HC   _H3_    37     1.09626   106.84789   -55.49261
   35    30 S   CO3  _C3_    29     1.52968   112.89593   -98.86326
   36    35 S   O2Z  _O31    30     1.26486   115.41494   -43.25128
   37    35 S   O2Z  _O32    31     1.26340   115.08534   137.12897
   38    33 S   CT   _C7_    38     1.53262   110.71512  -176.89354
   39    38 S   HC   _H31    39     1.10090   107.47631   -57.08844
   40    33 S   OS   _O20    54     1.43022   109.13470    62.80857
   41    38 S   CT   _C8_    40     1.54088   111.94779  -173.05937
   42    41 S   HC   _H32    41     1.10011   108.49049   163.38446
   43    38 S   CO3  _C4_    82     1.54080   116.10130    63.50908
   44    43 S   O2Z  _O17    83     1.26491   114.58518  -155.05259
   45    43 S   O2Z  _O18    84     1.26265   116.10865    25.65905
   46    41 S   CT   _C5_    42     1.53135   116.42250   -75.10984
   47    46 S   HC   _H27    43     1.09548   111.85510    46.80758
   48    46 S   HC   _H28    44     1.09457   112.50643   -74.59372
   49    46 S   CT   _C6_    45     1.52501   103.65604   165.38665
   50    49 S   HC   _H29    46     1.09658   109.73901    90.67890
   51    49 S   HC   _H30    47     1.09514   110.92921  -151.07127
   52    49 S   CT   _C10    48     1.53915   106.22043   -29.77952
   53    52 S   HC   _H34    49     1.09668   109.38915  -113.45109
   54    41 S   CT   _C9_    50     1.53660   113.02836    42.92383
   55    54 S   HC   _H33    51     1.09807   109.53884    77.08580
   56    52 S   CT   _C18    78     1.52716   111.17171   127.81855
   57    56 S   HC   _H42    79     1.09529   111.54280   -60.42915
   58    56 S   HC   _H43    80     1.09506   110.55156   179.40983
   59    56 S   HC   _H44    81     1.09504   110.66197    59.93335
   60    54 S   CO   _C15    52     1.53899   111.89044   -42.78335
   61    60 S   HC   _H39    53     1.09797   110.89464   -67.95891
   62    60 S   OS1  _O25    55     1.43273   107.44723   174.43944
   63    62 S   CO1  _C16    56     1.43108   113.25002   179.12620
   64    63 S   HC   _H40    57     1.09867   109.65572   -28.72920
   65    63 S   CT   _C13    58     1.53371   108.18547  -147.41491
   66    65 S   HC   _H37    59     1.09570   110.69376    59.12967
   67    65 S   CT   _C11    60     1.53055   109.29530  -178.62513
   68    67 S   HC   _H35    61     1.09733   108.39470   -66.76653
   69    65 S   OH5  _O23    76     1.43053   109.47786   -57.39982
   70    69 S   HO   _H49    77     0.97328   106.93252  -162.74255
   71    67 S   CT   _C12    62     1.53410   111.82096    52.98017
   72    71 S   HC   _H36    63     1.09630   109.42567  -173.13030
   73    67 S   OH5  _O21    74     1.42490   109.43336   176.74616
   74    73 S   HO   _H47    75     0.97244   107.62625  -174.08457
   75    71 S   CT   _C14    64     1.54037   109.81482   -51.46168
   76    75 S   HC   _H38    65     1.09813   109.94045   -64.71596
   77    71 S   OH5  _O22    72     1.42838   109.23971    70.47633
   78    77 S   HO   _H48    73     0.97184   108.05441   168.79428
   79    63 S   OS1  _O19    66     1.43346   111.11991    91.66650
   80    75 S   CT   _C19    67     1.52888   111.98889   174.16706
   81    80 S   HC   _H45    68     1.09461   110.49987    49.16304
   82    80 S   HC   _H46    69     1.09436   111.69920   -73.08303
   83    80 S   OH5  _O24    70     1.42323   109.45264   168.13784
   84    83 S   HO   _H50    71     0.97528   106.75074  -163.20665
  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   8   5   4   3
  14   6   2   1   1  15   8   9  18   9   4   1   1  11   6   5
  11   5   4  10   7   9   4   4   2   1   1   6   2   8  13   6
  12   7  13   7   4   1  12   7   3   1   9   6   3   1   4   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    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    41    60    40    43  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    41    42    46    54    60    61    40    62    43    44    45  
   38    39    41    60    40    43  
   36    37  
   37  
    0  
   39    41    42    46    47    48    49    52    54    55    60    40    43    44    45  
   41    42    46    54    40    43    44    45  
   62    63    43    41    52    54    55    60    61  
   42    46    47    48    49    50    51    52    53    54    55    60    61    62    56    43    44    45  
   46    47    48    49    52    54    55    60    43  
   44    45    46    54  
   45  
    0  
   47    48    49    50    51    52    53    54    55    60    56  
   48    49    50    51    52    54  
   49    50    51    52    54  
   50    51    52    53    54    55    60    56    57    58    59  
   51    52    53    54    56  
   52    53    54    56  
   53    54    55    60    61    62    56    57    58    59  
   54    55    60    56    57    58    59  
   55    60    61    62    63    56    57    58    59  
   60    61    62    56  
   57    58    59    60  
   58    59  
   59  
    0  
   61    62    63    64    65    79  
   62    63  
   63    64    65    66    67    75    79    69  
   64    65    66    67    68    71    75    76    79    80    73    69    70  
   65    66    67    75    79    69  
   66    67    68    71    72    75    79    77    73    74    69    70  
   67    68    71    79    73    69    70  
   68    71    72    75    76    79    80    77    78    73    74    69    70  
   71    72    75    77    73    74    69  
   70    71    73    79  
    0  
   72    75    76    79    80    81    82    83    77    78    73    74  
   75    76    79    80    77    78    73  
   74    75    77  
    0  
   76    79    80    81    82    83    84    77    78  
   79    80    81    82    83    77  
   78    79    80  
    0  
   80    81    82    83  
   81    82    83    84  
   82    83    84  
   83    84  
   84  
    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  -0.316400   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   0.318900   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.160000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   41   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   62   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   63   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   70   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   71   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   74   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   75   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   77   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   79   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   80   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   84   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   268.000  1.529
   33    40   320.000  1.410
   38    39   340.000  1.090
   38    41   268.000  1.529
   38    43   317.000  1.522
   41    42   340.000  1.090
   41    46   268.000  1.529
   41    54   268.000  1.529
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   268.000  1.529
   52    53   340.000  1.090
   52    54   268.000  1.529
   52    56   268.000  1.529
   54    55   340.000  1.090
   54    60   250.000  1.527
   60    61   340.000  1.090
   60    40   320.000  1.380
   60    62   320.000  1.380
   62    63   370.000  1.399
   63    64   360.000  1.097
   63    65   255.000  1.525
   63    79   370.000  1.399
   65    66   340.000  1.090
   65    67   268.000  1.529
   65    69   355.000  1.421
   67    68   340.000  1.090
   67    71   268.000  1.529
   67    73   355.000  1.421
   71    72   340.000  1.090
   71    75   268.000  1.529
   71    77   355.000  1.421
   75    76   340.000  1.090
   75    79   335.000  1.422
   75    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   355.000  1.421
   83    84   580.000  0.967
   77    78   580.000  0.967
   73    74   580.000  0.967
   69    70   580.000  0.967
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   340.000  1.090
   43    44   656.000  1.250
   43    45   656.000  1.250
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    40    85.00000  114.68000
   33    38    39    37.50000  110.70000
   33    38    41    58.35000  112.70000
   33    38    43    70.00000  109.69300
   33    40    60    60.00000  109.50000
   38    33    34    37.50000  110.70000
   38    41    42    37.50000  110.70000
   38    41    46    58.35000  112.70000
   38    41    54    58.35000  112.70000
   38    43    44    70.00000  117.00000
   38    43    45    70.00000  117.00000
   41    38    39    37.50000  110.70000
   41    46    47    37.50000  110.70000
   41    46    48    37.50000  110.70000
   41    46    49    58.35000  112.70000
   41    54    52    58.35000  112.70000
   41    54    55    37.50000  110.70000
   41    54    60    75.00000  109.43000
   46    41    42    37.50000  110.70000
   46    49    50    37.50000  110.70000
   46    49    51    37.50000  110.70000
   46    49    52    58.35000  112.70000
   48    46    47    33.00000  107.80000
   49    46    47    37.50000  110.70000
   49    46    48    37.50000  110.70000
   49    52    53    37.50000  110.70000
   49    52    54    58.35000  112.70000
   49    52    56    58.35000  112.70000
   51    49    50    33.00000  107.80000
   52    49    50    37.50000  110.70000
   52    49    51    37.50000  110.70000
   52    54    55    37.50000  110.70000
   52    54    60    75.00000  109.43000
   52    56    57    37.50000  110.70000
   52    56    58    37.50000  110.70000
   52    56    59    37.50000  110.70000
   54    41    42    37.50000  110.70000
   54    41    46    58.35000  112.70000
   54    52    53    37.50000  110.70000
   54    60    61    45.00000  112.01100
   54    60    40    90.00000  108.56700
   54    60    62    90.00000  108.56700
   60    54    55    45.00000  108.72000
   60    62    63    90.00000  112.10700
   40    33    34    35.00000  109.50000
   40    33    38    50.00000  109.50000
   40    60    61    35.00000  109.50000
   62    60    61    35.00000  109.50000
   62    60    40    92.60000  111.55000
   62    63    64    60.00000  105.75400
   62    63    65    90.00000  109.70700
   62    63    79   110.00000  113.16000
   63    65    66    45.00000  109.54000
   63    65    67    70.00000  111.10000
   63    65    69    90.00000  109.42000
   63    79    75    90.00000  112.10700
   65    63    64    45.00000  111.65000
   65    67    68    37.50000  110.70000
   65    67    71    58.35000  112.70000
   65    67    73    90.00000  111.45300
   65    69    70    65.00000  108.53500
   67    65    66    37.50000  110.70000
   67    71    72    37.50000  110.70000
   67    71    75    58.35000  112.70000
   67    71    77    90.00000  111.45300
   67    73    74    65.00000  108.53500
   71    67    68    37.50000  110.70000
   71    75    76    37.50000  110.70000
   71    75    79    95.00000  107.88500
   71    75    80    58.35000  112.70000
   71    77    78    65.00000  108.53500
   75    71    72    37.50000  110.70000
   75    80    81    37.50000  110.70000
   75    80    82    37.50000  110.70000
   75    80    83    90.00000  111.45300
   79    63    64    60.00000  105.75400
   79    63    65    90.00000  109.70700
   79    75    76    55.00000  108.98800
   80    75    76    37.50000  110.70000
   80    75    79    95.00000  107.88500
   80    83    84    65.00000  108.53500
   82    80    81    33.00000  107.80000
   83    80    81    60.00000  109.39000
   83    80    82    60.00000  109.39000
   77    71    72    60.00000  109.39000
   77    71    75    90.00000  111.45300
   73    67    68    60.00000  109.39000
   73    67    71    90.00000  111.45300
   69    65    66    60.00000  109.39000
   69    65    67    90.00000  111.45300
   56    52    53    37.50000  110.70000
   56    52    54    58.35000  112.70000
   58    56    57    33.00000  107.80000
   59    56    57    33.00000  107.80000
   59    56    58    33.00000  107.80000
   43    38    39    35.00000  109.50000
   43    38    41    70.00000  109.69300
   45    43    44    80.00000  126.00000
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   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    40   0.13850  1.0 1.0
   24    29    33    40  -1.34450 -1.0 2.0
   24    29    33    40   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    41   0.44750  1.0 1.0
   29    33    38    41  -0.17800 -1.0 2.0
   29    33    38    41   0.20200  1.0 3.0
   29    33    38    43   0.56750  1.0 1.0
   29    33    38    43  -0.07550 -1.0 2.0
   29    33    38    43   0.20000  1.0 3.0
   29    33    40    60   0.14700  1.0 1.0
   29    33    40    60  -1.16150 -1.0 2.0
   29    33    40    60   0.48700  1.0 3.0
   33    38    41    42   0.15000  1.0 3.0
   33    38    41    46   0.56750  1.0 1.0
   33    38    41    46  -0.07550 -1.0 2.0
   33    38    41    46   0.20000  1.0 3.0
   33    38    41    54   0.56750  1.0 1.0
   33    38    41    54  -0.07550 -1.0 2.0
   33    38    41    54   0.20000  1.0 3.0
   33    38    43    44   0.41150 -1.0 2.0
   33    38    43    45   0.41150 -1.0 2.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    41   0.15000  1.0 3.0
   34    33    38    43  -0.11250  1.0 3.0
   34    33    40    60   0.37050  1.0 3.0
   38    33    40    60   0.06250  1.0 1.0
   38    33    40    60  -0.01100 -1.0 2.0
   38    33    40    60   0.28050  1.0 3.0
   38    41    46    47   0.15000  1.0 3.0
   38    41    46    48   0.15000  1.0 3.0
   38    41    46    49   0.56750  1.0 1.0
   38    41    46    49  -0.07550 -1.0 2.0
   38    41    46    49   0.20000  1.0 3.0
   38    41    54    52   0.56750  1.0 1.0
   38    41    54    52  -0.07550 -1.0 2.0
   38    41    54    52   0.20000  1.0 3.0
   38    41    54    55   0.15000  1.0 3.0
   38    41   -54    60   3.97050  1.0 1.0
   39    38    41    42   0.15000  1.0 3.0
   39    38    41    46   0.15000  1.0 3.0
   39    38    41    54   0.15000  1.0 3.0
   39    38    43    44   0.00000  1.0 1.0
   39    38    43    45   0.00000  1.0 1.0
   41    38    43    44   0.41150 -1.0 2.0
   41    38    43    45   0.41150 -1.0 2.0
   41    46    49    50   0.15000  1.0 3.0
   41    46    49    51   0.15000  1.0 3.0
   41    46   -49    52   0.56750  1.0 1.0
   41    46   -49    52  -0.07550 -1.0 2.0
   41    46   -49    52   0.20000  1.0 3.0
   41    54    60    61   0.15000  1.0 3.0
   41    54    60    40   0.62750  1.0 1.0
   41    54    60    40  -0.30950 -1.0 2.0
   41    54    60    40   0.27300  1.0 3.0
   41    54    60    62   0.62750  1.0 1.0
   41    54    60    62  -0.30950 -1.0 2.0
   41    54    60    62   0.27300  1.0 3.0
   42    41    46    47   0.15000  1.0 3.0
   42    41    46    48   0.15000  1.0 3.0
   42    41    46    49   0.15000  1.0 3.0
   42    41    54    52   0.15000  1.0 3.0
   42    41    54    55   0.15000  1.0 3.0
   42    41    54    60   0.15000  1.0 3.0
   46    41   -54    52   0.56750  1.0 1.0
   46    41   -54    52  -0.07550 -1.0 2.0
   46    41   -54    52   0.20000  1.0 3.0
   46    41    54    55   0.15000  1.0 3.0
   46    41    54    60   3.97050  1.0 1.0
   46    49    52    53   0.15000  1.0 3.0
   46    49   -52    54   0.56750  1.0 1.0
   46    49   -52    54  -0.07550 -1.0 2.0
   46    49   -52    54   0.20000  1.0 3.0
   46    49    52    56   0.56750  1.0 1.0
   46    49    52    56  -0.07550 -1.0 2.0
   46    49    52    56   0.20000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    51   0.15000  1.0 3.0
   47    46    49    52   0.15000  1.0 3.0
   48    46    49    50   0.15000  1.0 3.0
   48    46    49    51   0.15000  1.0 3.0
   48    46    49    52   0.15000  1.0 3.0
   49    52   -54    41   0.56750  1.0 1.0
   49    52   -54    41  -0.07550 -1.0 2.0
   49    52   -54    41   0.20000  1.0 3.0
   49    52    54    55   0.15000  1.0 3.0
   49    52    54    60   3.97050  1.0 1.0
   49    52    56    57   0.15000  1.0 3.0
   49    52    56    58   0.15000  1.0 3.0
   49    52    56    59   0.15000  1.0 3.0
   50    49    52    53   0.15000  1.0 3.0
   50    49    52    54   0.15000  1.0 3.0
   50    49    52    56   0.15000  1.0 3.0
   51    49    52    53   0.15000  1.0 3.0
   51    49    52    54   0.15000  1.0 3.0
   51    49    52    56   0.15000  1.0 3.0
   52    54    60    61   0.15000  1.0 3.0
   52    54    60    40   0.62750  1.0 1.0
   52    54    60    40  -0.30950 -1.0 2.0
   52    54    60    40   0.27300  1.0 3.0
   52    54    60    62   0.62750  1.0 1.0
   52    54    60    62  -0.30950 -1.0 2.0
   52    54    60    62   0.27300  1.0 3.0
   53    52    54    41   0.15000  1.0 3.0
   53    52    54    55   0.15000  1.0 3.0
   53    52    54    60   0.15000  1.0 3.0
   53    52    56    57   0.15000  1.0 3.0
   53    52    56    58   0.15000  1.0 3.0
   53    52    56    59   0.15000  1.0 3.0
   54    41    46    47   0.15000  1.0 3.0
   54    41    46    48   0.15000  1.0 3.0
   54    41   -46    49   0.56750  1.0 1.0
   54    41   -46    49  -0.07550 -1.0 2.0
   54    41   -46    49   0.20000  1.0 3.0
   54    52    56    57   0.15000  1.0 3.0
   54    52    56    58   0.15000  1.0 3.0
   54    52    56    59   0.15000  1.0 3.0
   54    60   -40    33   0.06250  1.0 1.0
   54    60   -40    33  -0.01100 -1.0 2.0
   54    60   -40    33   0.28050  1.0 3.0
   54    60    62    63   0.06250  1.0 1.0
   54    60    62    63  -0.01100 -1.0 2.0
   54    60    62    63   0.28050  1.0 3.0
   55    54    60    61   0.15000  1.0 3.0
   55    54    60    40   0.23400  1.0 3.0
   55    54    60    62   0.23400  1.0 3.0
   60    62    63    64   0.37050  1.0 3.0
   60    62    63    65   0.06250  1.0 1.0
   60    62    63    65  -0.01100 -1.0 2.0
   60    62    63    65   0.28050  1.0 3.0
   60    62    63    79  -0.12700  1.0 1.0
   60    62    63    79  -1.16200 -1.0 2.0
   60    62    63    79   0.58800  1.0 3.0
   61    60    40    33   0.37050  1.0 3.0
   61    60    62    63   0.37050  1.0 3.0
   40    33    38    39   0.23400  1.0 3.0
   40    33   -38    41   0.62750  1.0 1.0
   40    33   -38    41  -0.30950 -1.0 2.0
   40    33   -38    41   0.27300  1.0 3.0
   40    33    38    43  -3.35100  1.0 1.0
   40    33    38    43  -0.37050 -1.0 2.0
   40    33    38    43   0.22400  1.0 3.0
   40    60    62    63  -0.53350  1.0 1.0
   40    60    62    63  -0.78350 -1.0 2.0
   40    60    62    63   0.33750  1.0 3.0
   62    60    40    33  -0.81800  1.0 1.0
   62    63    65    66   0.23400  1.0 3.0
   62    63    65    67   0.62750  1.0 1.0
   62    63    65    67  -0.30950 -1.0 2.0
   62    63    65    67   0.27300  1.0 3.0
   62    63    65    69   1.51850  1.0 1.0
   62    63    79    75  -0.70400  1.0 1.0
   62    63    79    75  -0.90350 -1.0 2.0
   63    65    67    68   0.15000  1.0 3.0
   63    65    67    71   0.56750  1.0 1.0
   63    65    67    71  -0.07550 -1.0 2.0
   63    65    67    71   0.20000  1.0 3.0
   63    65    67    73  -0.47750  1.0 1.0
   63    65    69    70   0.29150  1.0 1.0
   63    65    69    70  -0.28350 -1.0 2.0
   63    65    69    70   0.43600  1.0 3.0
   64    63    65    66   0.15000  1.0 3.0
   64    63    65    67   0.15000  1.0 3.0
   64    63    65    69   0.23400  1.0 3.0
   64    63    79    75   0.37050  1.0 3.0
   65    63    79    75   0.06250  1.0 1.0
   65    63    79    75  -0.01100 -1.0 2.0
   65    63    79    75   0.28050  1.0 3.0
   65    67    71    72   0.15000  1.0 3.0
   65    67   -71    75   0.56750  1.0 1.0
   65    67   -71    75  -0.07550 -1.0 2.0
   65    67   -71    75   0.20000  1.0 3.0
   65    67    71    77  -0.47750  1.0 1.0
   65    67    73    74   0.29150  1.0 1.0
   65    67    73    74  -0.28350 -1.0 2.0
   65    67    73    74   0.43600  1.0 3.0
   66    65    67    68   0.15000  1.0 3.0
   66    65    67    71   0.15000  1.0 3.0
   66    65    67    73   0.23400  1.0 3.0
   66    65    69    70   0.19450  1.0 3.0
   67    65    69    70   0.29150  1.0 1.0
   67    65    69    70  -0.28350 -1.0 2.0
   67    65    69    70   0.43600  1.0 3.0
   67    71    75    76   0.15000  1.0 3.0
   67    71    75    79   0.62750  1.0 1.0
   67    71    75    79  -0.30950 -1.0 2.0
   67    71    75    79   0.27300  1.0 3.0
   67    71    75    80   0.56750  1.0 1.0
   67    71    75    80  -0.07550 -1.0 2.0
   67    71    75    80   0.20000  1.0 3.0
   67    71    77    78   0.29150  1.0 1.0
   67    71    77    78  -0.28350 -1.0 2.0
   67    71    77    78   0.43600  1.0 3.0
   68    67    71    72   0.15000  1.0 3.0
   68    67    71    75   0.15000  1.0 3.0
   68    67    71    77   0.23400  1.0 3.0
   68    67    73    74   0.19450  1.0 3.0
   71    67    73    74   0.29150  1.0 1.0
   71    67    73    74  -0.28350 -1.0 2.0
   71    67    73    74   0.43600  1.0 3.0
   71    75   -79    63   0.06250  1.0 1.0
   71    75   -79    63  -0.01100 -1.0 2.0
   71    75   -79    63   0.28050  1.0 3.0
   71    75    80    81   0.15000  1.0 3.0
   71    75    80    82   0.15000  1.0 3.0
   71    75    80    83  -0.47750  1.0 1.0
   72    71    75    76   0.15000  1.0 3.0
   72    71    75    79   0.23400  1.0 3.0
   72    71    75    80   0.15000  1.0 3.0
   72    71    77    78   0.19450  1.0 3.0
   75    71    77    78   0.29150  1.0 1.0
   75    71    77    78  -0.28350 -1.0 2.0
   75    71    77    78   0.43600  1.0 3.0
   75    80    83    84   0.29150  1.0 1.0
   75    80    83    84  -0.28350 -1.0 2.0
   75    80    83    84   0.43600  1.0 3.0
   76    75    79    63   0.37050  1.0 3.0
   76    75    80    81   0.15000  1.0 3.0
   76    75    80    82   0.15000  1.0 3.0
   76    75    80    83   0.23400  1.0 3.0
   79    63    65    66   0.23400  1.0 3.0
   79    63   -65    67   0.62750  1.0 1.0
   79    63   -65    67  -0.30950 -1.0 2.0
   79    63   -65    67   0.27300  1.0 3.0
   79    63    65    69   1.51850  1.0 1.0
   79    75    80    81   0.23400  1.0 3.0
   79    75    80    82   0.23400  1.0 3.0
   79    75    80    83   1.51850  1.0 1.0
   80    75    79    63   0.06250  1.0 1.0
   80    75    79    63  -0.01100 -1.0 2.0
   80    75    79    63   0.28050  1.0 3.0
   81    80    83    84   0.19450  1.0 3.0
   82    80    83    84   0.19450  1.0 3.0
   77    71    75    76   0.23400  1.0 3.0
   77    71    75    79   1.51850  1.0 1.0
   77    71    75    80  -0.47750  1.0 1.0
   73    67    71    72   0.23400  1.0 3.0
   73    67    71    75  -0.47750  1.0 1.0
   73    67    71    77   3.77950  1.0 1.0
   69    65    67    68   0.23400  1.0 3.0
   69    65    67    71  -0.47750  1.0 1.0
   69    65    67    73   3.77950  1.0 1.0
   56    52    54    41   0.56750  1.0 1.0
   56    52    54    41  -0.07550 -1.0 2.0
   56    52    54    41   0.20000  1.0 3.0
   56    52    54    55   0.15000  1.0 3.0
   56    52    54    60   3.97050  1.0 1.0
   43    38    41    42  -0.11250  1.0 3.0
   43    38    41    46  -1.63150  1.0 1.0
   43    38    41    46  -0.43550 -1.0 2.0
   43    38    41    46   0.24500  1.0 3.0
   43    38    41    54  -1.63150  1.0 1.0
   43    38    41    54  -0.43550 -1.0 2.0
   43    38    41    54   0.24500  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
   44    38    43    45  10.50000 -1.0 2.0
END
