* LIGAND DATABASE FILE (OPLS2005)
*
001      89    89    160    221     459
    1     0 S   NP   _N1_     1    28.75620    94.84939   -20.17504
    2     1 S   H    _HN1     2     1.02922    40.20631   130.12043
    3     1 S   H    _H1_     3     1.02746    87.45761  -107.87010
    4     1 S   H    _H2_     4     1.03077    81.99977     0.93461
    5     1 S   CT   _CA1     5     1.50689   149.88077   119.76438
    6     5 S   HC   _HA1     6     1.09672   104.72290    71.19883
    7     5 S   CO3  _C1_     7     1.54344   110.41137   -44.74186
    8     7 S   O2Z  _O11     8     1.25936   116.62252  -115.81830
    9     7 S   O2Z  _O12     9     1.26632   113.65029    62.24363
   10     5 S   CT   _CB1    10     1.52968   106.68475  -172.78996
   11    10 S   HC   HB11    11     1.09828   109.76184   -43.20201
   12    10 S   HC   HB12    12     1.09593   110.00468    73.48155
   13    10 S   CT   _CG1    13     1.52892   113.11959  -164.38920
   14    13 S   HC   HG11    14     1.09480   110.56482   -60.14567
   15    13 S   HC   HG12    15     1.09619   110.13535    59.25423
   16    13 S   C    _CD1    16     1.51896   111.60532   179.35260
   17    16 S   O    _OE1    17     1.22830   123.10172    -5.53456
   18    16 S   N    _N2_    18     1.38560   112.04861   174.96744
   19    18 S   H    _HN2    19     1.02110   118.83256     2.36877
   20    18 S   CT1  _CA2    20     1.46263   123.31965  -176.77141
   21    20 S   HC   _HA2    21     1.09765   108.84211     8.30042
   22    20 S   C    _C2_    22     1.53471   110.04162  -107.49254
   23    22 S   O    _O2_    23     1.23132   122.01674  -152.25990
   24    20 S   CT   _CB2    32     1.53599   111.49513   129.26834
   25    24 S   HC   HB21    33     1.09230   109.77663    65.18401
   26    24 S   HC   HB22    34     1.09540   110.37924  -177.23077
   27    22 S   N    _N3_    24     1.38315   114.10509    35.74194
   28    27 S   H    _HN3    25     1.01568   119.57031    -5.15602
   29    24 S   S    _SG2    35     1.82755   110.72473   -58.27909
   30    27 S   CT   _CA3    26     1.45279   122.97333   176.58809
   31    30 S   HC   HA31    27     1.09563   107.76267   -57.67350
   32    30 S   HC   HA32    28     1.09564   107.63993    58.63288
   33    29 S   CT   _C13    36     1.84537   101.42134   145.86422
   34    33 S   HC   _H8_    37     1.09458   104.94888    55.66021
   35    30 S   CO3  _C3_    29     1.52908   114.37541  -179.50268
   36    35 S   O2Z  _O31    30     1.26342   116.19401     1.42244
   37    35 S   O2Z  _O32    31     1.26470   114.36434  -178.63556
   38    33 S   CT   _C14    38     1.55163   111.65481   170.86002
   39    38 S   HC   _H9_    39     1.09801   107.42228  -168.03788
   40    38 S   CT   _C9_    40     1.54257   114.85069    72.85459
   41    40 S   HC   _H4_    41     1.09731   107.77263   173.34138
   42    38 S   OH   _O39    88     1.42825   111.67650   -53.02580
   43    42 S   HO   _H17    89     0.97207   107.41826   -47.19286
   44    40 S   CT   _C10    42     1.53505   111.18668    52.44868
   45    44 S   HC   _H5_    43     1.09603   110.83900  -171.41961
   46    40 S   OS   _O38    61     1.42517   110.29097   -68.42650
   47    44 S   CT   _C11    44     1.54225   111.67454   -50.97719
   48    47 S   HC   _H6_    45     1.09653   107.53963   -66.73798
   49    44 S   OH   _O48    59     1.42815   109.07598    71.51878
   50    49 S   HO   _H19    60     0.97199   107.38589    63.75888
   51    46 S   P2   _P1_    62     1.63213   119.00350  -137.80740
   52    51 S   O2Z  _O37    63     1.51216   108.84968   -62.38100
   53    51 S   O2Z  _O36    64     1.51344   109.10674    70.99862
   54    33 S   CT   _C12    46     1.54401   113.19307   -64.97286
   55    54 S   HC   _H7_    47     1.09006   111.55558    50.36895
   56    47 S   OS   _O44    53     1.42802   108.29192   177.82669
   57    51 S   OS   _O35    65     1.63429    98.52361  -175.10287
   58    54 S   OS   _O40    48     1.43404   108.29289   167.51451
   59    56 S   P2   _P3_    54     1.63145   121.15072   160.47157
   60    59 S   O2Z  _O47    55     1.51272   108.27019  -131.75969
   61    59 S   O2Z  _O45    56     1.51209   111.47531     3.15480
   62    57 S   CT   _C8_    66     1.41896   118.87406   -77.54164
   63    62 S   HC   _H15    67     1.09591   108.55652   -83.65560
   64    62 S   HC   _H16    68     1.09593   110.26039    33.10945
   65    58 S   P3   _P2_    49     1.65045   119.72417   -95.55300
   66    65 S   O2Z  _O42    50     1.52488   103.56255   178.50918
   67    65 S   O2Z  _O43    51     1.52471   104.97134    58.75118
   68    65 S   O2Z  _O41    52     1.52544   104.64011   -61.74226
   69    59 S   OS   _O46    57     1.62949    98.20355   116.48159
   70    69 S   HO   _H18    58     0.98722   116.81362   -69.14204
   71    62 S   CT   _C7_    69     1.52745   110.82388   154.81550
   72    71 S   HC   _H3_    70     1.09680   110.41697   -66.01656
   73    71 S   CT   _C6_    71     1.53159   112.53931    54.66738
   74    73 S   HC   _H13    72     1.09536   110.75112    63.79971
   75    73 S   HC   _H14    73     1.09515   110.74248   -58.22436
   76    71 S   OS   _O49    81     1.44724   108.46251   173.23952
   77    73 S   OS   _O34    74     1.44359   107.73257  -179.06226
   78    76 S   CO4  _C15    82     1.36154   117.68285    88.75818
   79    78 S   O    _O50    83     1.22239   126.63293    -0.37220
   80    77 S   CO4  _C5_    75     1.36007   117.26438   155.23665
   81    80 S   O    _O33    76     1.22364   126.69373    -0.50783
   82    78 S   CT   _C16    84     1.49844   109.42280   179.66839
   83    82 S   HC   _H20    85     1.09292   109.83182   -60.74769
   84    82 S   HC   _H21    86     1.09381   109.36220  -179.76761
   85    82 S   HC   _H22    87     1.09289   109.83304    61.17909
   86    80 S   CT   _C4_    77     1.49853   109.43017  -179.75292
   87    86 S   HC   _H10    78     1.09284   109.86211   -60.92175
   88    86 S   HC   _H11    79     1.09381   109.34395  -180.00000
   89    86 S   HC   _H12    80     1.09298   109.79761    61.01351
  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  10   5   4   3
  16   8   2   1   1  14   7  16   7   4   1  12   7   7  12   6
   3   1   7   3   2   8   3   6   7   4   4   3   2  10   5   4
   3   2   1   1   1   1  10   6   8   4   3   7   6   5   4   5
   4   3   2   1   1   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    54    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    47    54    55    58    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    44    47    48    54    55    58    65    56    46    42    43  
   38    39    40    47    54    55    58    42  
   36    37  
   37  
    0  
   39    40    41    44    45    47    54    55    58    49    46    51    42    43  
   40    41    44    54    46    42    43  
   41    44    45    47    48    54    56    49    50    46    51    52    53    57    42    43  
   44    45    47    49    46    51    42  
   43    44    46    54  
    0  
   45    47    48    54    55    58    56    59    49    50    46    51  
   47    48    54    56    49    50    46  
   51    52    53    57    62    47    49  
   48    54    55    58    65    56    59    60    61    69    49    50  
   54    55    58    56    59    49  
   50    54    56  
    0  
   52    53    57    62    63    64    71  
   53    57    62  
   57    62  
   55    58    65    66    67    68    56    59  
   58    65    56  
   59    60    61    69    70    58  
   62    63    64    71    72    73    76  
   65    66    67    68  
   60    61    69    70  
   61    69    70  
   69    70  
   63    64    71    72    73    74    75    77    76    78  
   64    71    72    73    76  
   71    72    73    76  
   66    67    68  
   67    68  
   68  
    0  
   70  
    0  
   72    73    74    75    77    80    76    78    79    82  
   73    74    75    77    76    78  
   74    75    77    80    81    86    76    78  
   75    77    80    76  
   77    80    76  
   78    79    82    83    84    85    77  
   80    81    86    87    88    89  
   79    82    83    84    85  
   82    83    84    85  
   81    86    87    88    89  
   86    87    88    89  
   83    84    85  
   84    85  
   85  
    0  
   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   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   43   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   44   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.8500   0.1400  -0.610000   1.5900   1.4000   0.020110767  -0.896042159
   47   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   51   3.7400   0.2000   1.760000   2.1070   1.8700   0.005000000   0.000000000
   52   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   53   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   54   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   57   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   58   2.8500   0.1400  -0.760000   1.7660   1.5600   0.020110767  -0.896042159
   59   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   60   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   61   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   62   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.7400   0.2000   1.919900   2.1070   1.8700   0.005000000   0.000000000
   66   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   67   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   68   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   69   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   70   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   71   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   73   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   75   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   76   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   79   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   80   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   81   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   82   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   84   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   85   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   86   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   87   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   88   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   89   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    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    54   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    44   268.000  1.529
   40    46   320.000  1.410
   44    45   340.000  1.090
   44    47   268.000  1.529
   44    49   320.000  1.410
   47    48   340.000  1.090
   47    54   268.000  1.529
   47    56   320.000  1.410
   54    55   340.000  1.090
   54    58   320.000  1.410
   58    65   230.000  1.630
   65    66   525.000  1.516
   65    67   525.000  1.516
   65    68   525.000  1.516
   56    59   230.000  1.697
   59    60   525.000  1.480
   59    61   525.000  1.480
   59    69   230.000  1.697
   69    70   553.000  0.945
   49    50   553.000  0.945
   46    51   230.000  1.697
   51    52   525.000  1.480
   51    53   525.000  1.480
   51    57   230.000  1.697
   57    62   320.000  1.410
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    71   268.000  1.529
   71    72   340.000  1.090
   71    73   268.000  1.529
   71    76   320.000  1.410
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    77   320.000  1.410
   77    80   214.000  1.327
   80    81   570.000  1.229
   80    86   317.000  1.522
   86    87   340.000  1.090
   86    88   340.000  1.090
   86    89   340.000  1.090
   76    78   214.000  1.327
   78    79   570.000  1.229
   78    82   317.000  1.522
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    85   340.000  1.090
   42    43   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    54    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    54    47    58.35000  112.70000
   33    54    55    37.50000  110.70000
   33    54    58    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    44    58.35000  112.70000
   38    40    46    50.00000  109.50000
   38    42    43    55.00000  108.50000
   40    38    39    37.50000  110.70000
   40    44    45    37.50000  110.70000
   40    44    47    58.35000  112.70000
   40    44    49    50.00000  109.50000
   40    46    51   100.00000  120.50000
   44    40    41    37.50000  110.70000
   44    47    48    37.50000  110.70000
   44    47    54    58.35000  112.70000
   44    47    56    50.00000  109.50000
   44    49    50    55.00000  108.50000
   47    44    45    37.50000  110.70000
   47    54    55    37.50000  110.70000
   47    54    58    50.00000  109.50000
   47    56    59   100.00000  120.50000
   54    33    34    37.50000  110.70000
   54    33    38    58.35000  112.70000
   54    47    48    37.50000  110.70000
   54    58    65    80.00000  112.68000
   58    54    55    35.00000  109.50000
   58    65    66   100.00000  107.00000
   58    65    67   100.00000  107.00000
   58    65    68   100.00000  107.00000
   67    65    66   140.00000  114.00000
   68    65    66   140.00000  114.00000
   68    65    67   140.00000  114.00000
   56    47    48    35.00000  109.50000
   56    47    54    50.00000  109.50000
   56    59    60   100.00000  108.23000
   56    59    61   100.00000  108.23000
   56    59    69    45.00000  102.60000
   59    69    70    45.00000  108.50000
   61    59    60   140.00000  119.90000
   69    59    60   100.00000  108.23000
   69    59    61   100.00000  108.23000
   49    44    45    35.00000  109.50000
   49    44    47    50.00000  109.50000
   46    40    41    35.00000  109.50000
   46    40    44    50.00000  109.50000
   46    51    52   100.00000  108.23000
   46    51    53   100.00000  108.23000
   46    51    57    45.00000  102.60000
   51    57    62   100.00000  120.50000
   53    51    52   140.00000  119.90000
   57    51    52   100.00000  108.23000
   57    51    53   100.00000  108.23000
   57    62    63    35.00000  109.50000
   57    62    64    35.00000  109.50000
   57    62    71    50.00000  109.50000
   62    71    72    37.50000  110.70000
   62    71    73    58.35000  112.70000
   62    71    76    50.00000  109.50000
   64    62    63    33.00000  107.80000
   71    62    63    37.50000  110.70000
   71    62    64    37.50000  110.70000
   71    73    74    37.50000  110.70000
   71    73    75    37.50000  110.70000
   71    73    77    50.00000  109.50000
   71    76    78    83.00000  116.90000
   73    71    72    37.50000  110.70000
   73    77    80    83.00000  116.90000
   75    73    74    33.00000  107.80000
   77    73    74    35.00000  109.50000
   77    73    75    35.00000  109.50000
   77    80    81    83.00000  123.40000
   77    80    86    81.00000  111.40000
   80    86    87    35.00000  109.50000
   80    86    88    35.00000  109.50000
   80    86    89    35.00000  109.50000
   86    80    81    80.00000  120.40000
   88    86    87    33.00000  107.80000
   89    86    87    33.00000  107.80000
   89    86    88    33.00000  107.80000
   76    71    72    35.00000  109.50000
   76    71    73    50.00000  109.50000
   76    78    79    83.00000  123.40000
   76    78    82    81.00000  111.40000
   78    82    83    35.00000  109.50000
   78    82    84    35.00000  109.50000
   78    82    85    35.00000  109.50000
   82    78    79    80.00000  120.40000
   84    82    83    33.00000  107.80000
   85    82    83    33.00000  107.80000
   85    82    84    33.00000  107.80000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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    54   0.01700  1.0 1.0
   24    29    33    54  -0.23550 -1.0 2.0
   24    29    33    54   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    39   0.15000  1.0 3.0
   29    33    38    40   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    54    47   0.44750  1.0 1.0
   29    33    54    47  -0.17800 -1.0 2.0
   29    33    54    47   0.20200  1.0 3.0
   29    33    54    55   0.15000  1.0 3.0
   29    33    54    58   0.56750  1.0 1.0
   29    33    54    58  -0.07550 -1.0 2.0
   29    33    54    58   0.20000  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    44   0.56750  1.0 1.0
   33    38    40    44  -0.07550 -1.0 2.0
   33    38    40    44   0.20000  1.0 3.0
   33    38    40    46   0.62750  1.0 1.0
   33    38    40    46  -0.30950 -1.0 2.0
   33    38    40    46   0.27300  1.0 3.0
   33    38    42    43  -0.11600  1.0 1.0
   33    38    42    43  -0.09450 -1.0 2.0
   33    38    42    43   0.21250  1.0 3.0
   33    54    58    65  -2.65550  1.0 1.0
   33    54    58    65  -0.22350 -1.0 2.0
   33    54    58    65   0.24150  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    54    47   0.15000  1.0 3.0
   34    33    54    55   0.15000  1.0 3.0
   34    33    54    58   0.23400  1.0 3.0
   38    33    54    47   0.56750  1.0 1.0
   38    33    54    47  -0.07550 -1.0 2.0
   38    33    54    47   0.20000  1.0 3.0
   38    33    54    55   0.15000  1.0 3.0
   38    33    54    58   0.62750  1.0 1.0
   38    33    54    58  -0.30950 -1.0 2.0
   38    33    54    58   0.27300  1.0 3.0
   38    40    44    45   0.15000  1.0 3.0
   38    40   -44    47   0.56750  1.0 1.0
   38    40   -44    47  -0.07550 -1.0 2.0
   38    40   -44    47   0.20000  1.0 3.0
   38    40    44    49   0.86500  1.0 1.0
   38    40    44    49  -0.17500 -1.0 2.0
   38    40    44    49   0.20800  1.0 3.0
   38    40    46    51  -2.65550  1.0 1.0
   38    40    46    51  -0.22350 -1.0 2.0
   38    40    46    51   0.24150  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    44   0.15000  1.0 3.0
   39    38    40    46   0.23400  1.0 3.0
   39    38    42    43   0.19450  1.0 3.0
   40    38    42    43  -0.11600  1.0 1.0
   40    38    42    43  -0.09450 -1.0 2.0
   40    38    42    43   0.21250  1.0 3.0
   40    44    47    48   0.15000  1.0 3.0
   40    44    47    54   0.56750  1.0 1.0
   40    44    47    54  -0.07550 -1.0 2.0
   40    44    47    54   0.20000  1.0 3.0
   40    44    47    56   0.62750  1.0 1.0
   40    44    47    56  -0.30950 -1.0 2.0
   40    44    47    56   0.27300  1.0 3.0
   40    44    49    50  -0.11600  1.0 1.0
   40    44    49    50  -0.09450 -1.0 2.0
   40    44    49    50   0.21250  1.0 3.0
   40    46    51    52   0.00000  1.0 1.0
   40    46    51    53   0.00000  1.0 1.0
   40    46    51    57   0.05050  1.0 1.0
   40    46    51    57  -1.30700 -1.0 2.0
   40    46    51    57   0.91550  1.0 3.0
   41    40    44    45   0.15000  1.0 3.0
   41    40    44    47   0.15000  1.0 3.0
   41    40    44    49   0.23400  1.0 3.0
   41    40    46    51   0.03000  1.0 3.0
   44    40    46    51  -2.65550  1.0 1.0
   44    40    46    51  -0.22350 -1.0 2.0
   44    40    46    51   0.24150  1.0 3.0
   44    47   -54    33   0.56750  1.0 1.0
   44    47   -54    33  -0.07550 -1.0 2.0
   44    47   -54    33   0.20000  1.0 3.0
   44    47    54    55   0.15000  1.0 3.0
   44    47    54    58   0.62750  1.0 1.0
   44    47    54    58  -0.30950 -1.0 2.0
   44    47    54    58   0.27300  1.0 3.0
   44    47    56    59  -2.65550  1.0 1.0
   44    47    56    59  -0.22350 -1.0 2.0
   44    47    56    59   0.24150  1.0 3.0
   45    44    47    48   0.15000  1.0 3.0
   45    44    47    54   0.15000  1.0 3.0
   45    44    47    56   0.23400  1.0 3.0
   45    44    49    50   0.19450  1.0 3.0
   47    44    49    50  -0.11600  1.0 1.0
   47    44    49    50  -0.09450 -1.0 2.0
   47    44    49    50   0.21250  1.0 3.0
   47    54    58    65  -2.65550  1.0 1.0
   47    54    58    65  -0.22350 -1.0 2.0
   47    54    58    65   0.24150  1.0 3.0
   47    56    59    60   0.00000  1.0 1.0
   47    56    59    61   0.00000  1.0 1.0
   47    56    59    69   0.05050  1.0 1.0
   47    56    59    69  -1.30700 -1.0 2.0
   47    56    59    69   0.91550  1.0 3.0
   48    47    54    33   0.15000  1.0 3.0
   48    47    54    55   0.15000  1.0 3.0
   48    47    54    58   0.23400  1.0 3.0
   48    47    56    59   0.03000  1.0 3.0
   54    33    38    39   0.15000  1.0 3.0
   54    33   -38    40   0.56750  1.0 1.0
   54    33   -38    40  -0.07550 -1.0 2.0
   54    33   -38    40   0.20000  1.0 3.0
   54    33    38    42   0.86500  1.0 1.0
   54    33    38    42  -0.17500 -1.0 2.0
   54    33    38    42   0.20800  1.0 3.0
   54    47    56    59  -2.65550  1.0 1.0
   54    47    56    59  -0.22350 -1.0 2.0
   54    47    56    59   0.24150  1.0 3.0
   54    58    65    66   0.00000  1.0 1.0
   54    58    65    67   0.00000  1.0 1.0
   54    58    65    68   0.00000  1.0 1.0
   55    54    58    65   0.03000  1.0 3.0
   56    47    54    33   0.62750  1.0 1.0
   56    47    54    33  -0.30950 -1.0 2.0
   56    47    54    33   0.27300  1.0 3.0
   56    47    54    55   0.23400  1.0 3.0
   56    47    54    58   1.11900  1.0 1.0
   56    47    54    58  -1.16350 -1.0 2.0
   56    47    54    58  -0.34150  1.0 3.0
   56    59    69    70   0.00000  1.0 1.0
   60    59    69    70   0.00000  1.0 1.0
   61    59    69    70   0.00000  1.0 1.0
   49    44    47    48   0.23400  1.0 3.0
   49    44    47    54   0.86500  1.0 1.0
   49    44    47    54  -0.17500 -1.0 2.0
   49    44    47    54   0.20800  1.0 3.0
   49    44    47    56   3.69350  1.0 1.0
   49    44    47    56  -1.82950 -1.0 2.0
   46    40    44    45   0.23400  1.0 3.0
   46    40    44    47   0.62750  1.0 1.0
   46    40    44    47  -0.30950 -1.0 2.0
   46    40    44    47   0.27300  1.0 3.0
   46    40    44    49   3.69350  1.0 1.0
   46    40    44    49  -1.82950 -1.0 2.0
   46    51    57    62   0.05050  1.0 1.0
   46    51    57    62  -1.30700 -1.0 2.0
   46    51    57    62   0.91550  1.0 3.0
   51    57    62    63   0.03000  1.0 3.0
   51    57    62    64   0.03000  1.0 3.0
   51    57    62    71  -2.65550  1.0 1.0
   51    57    62    71  -0.22350 -1.0 2.0
   51    57    62    71   0.24150  1.0 3.0
   52    51    57    62   0.00000  1.0 1.0
   53    51    57    62   0.00000  1.0 1.0
   57    62    71    72   0.23400  1.0 3.0
   57    62    71    73   0.62750  1.0 1.0
   57    62    71    73  -0.30950 -1.0 2.0
   57    62    71    73   0.27300  1.0 3.0
   57    62    71    76   1.11900  1.0 1.0
   57    62    71    76  -1.16350 -1.0 2.0
   57    62    71    76  -0.34150  1.0 3.0
   62    71    73    74   0.15000  1.0 3.0
   62    71    73    75   0.15000  1.0 3.0
   62    71    73    77   0.62750  1.0 1.0
   62    71    73    77  -0.30950 -1.0 2.0
   62    71    73    77   0.27300  1.0 3.0
   62    71    76    78  -0.25900  1.0 1.0
   62    71    76    78  -0.47000 -1.0 2.0
   62    71    76    78   0.11750  1.0 3.0
   63    62    71    72   0.15000  1.0 3.0
   63    62    71    73   0.15000  1.0 3.0
   63    62    71    76   0.23400  1.0 3.0
   64    62    71    72   0.15000  1.0 3.0
   64    62    71    73   0.15000  1.0 3.0
   64    62    71    76   0.23400  1.0 3.0
   71    73    77    80  -0.25900  1.0 1.0
   71    73    77    80  -0.47000 -1.0 2.0
   71    73    77    80   0.11750  1.0 3.0
   71    76    78    79   3.00000 -1.0 2.0
   71    76    78    82   1.63150  1.0 1.0
   71    76    78    82   2.92000 -1.0 2.0
   72    71    73    74   0.15000  1.0 3.0
   72    71    73    75   0.15000  1.0 3.0
   72    71    73    77   0.23400  1.0 3.0
   72    71    76    78   0.08050  1.0 3.0
   73    71    76    78  -0.25900  1.0 1.0
   73    71    76    78  -0.47000 -1.0 2.0
   73    71    76    78   0.11750  1.0 3.0
   73    77    80    81   3.00000 -1.0 2.0
   73    77    80    86   1.63150  1.0 1.0
   73    77    80    86   2.92000 -1.0 2.0
   74    73    77    80   0.08050  1.0 3.0
   75    73    77    80   0.08050  1.0 3.0
   77    80    86    87   0.00000  1.0 1.0
   77    80    86    88   0.00000  1.0 1.0
   77    80    86    89   0.00000  1.0 1.0
   81    80    86    87   0.00000  1.0 1.0
   81    80    86    88   0.00000  1.0 1.0
   81    80    86    89   0.00000  1.0 1.0
   76    71    73    74   0.23400  1.0 3.0
   76    71    73    75   0.23400  1.0 3.0
   76    71    73    77   1.11900  1.0 1.0
   76    71    73    77  -1.16350 -1.0 2.0
   76    71    73    77  -0.34150  1.0 3.0
   76    78    82    83   0.00000  1.0 1.0
   76    78    82    84   0.00000  1.0 1.0
   76    78    82    85   0.00000  1.0 1.0
   79    78    82    83   0.00000  1.0 1.0
   79    78    82    84   0.00000  1.0 1.0
   79    78    82    85   0.00000  1.0 1.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    44   0.86500  1.0 1.0
   42    38    40    44  -0.17500 -1.0 2.0
   42    38    40    44   0.20800  1.0 3.0
   42    38    40    46   3.69350  1.0 1.0
   42    38    40    46  -1.82950 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   77    86    80    81  10.50000 -1.0 2.0
   76    82    78    79  10.50000 -1.0 2.0
END
