* LIGAND DATABASE FILE (OPLS2005)
*
001      84    87    157    245     448
    1     0 S   NP   _N1_     1    30.79266    91.79734   -17.52755
    2     1 S   H    _HN1     2     1.02809    96.36877   -39.71933
    3     1 S   H    _H1_     3     1.03268   137.33369    84.42863
    4     1 S   H    _H2_     4     1.02776    30.33746    75.40429
    5     1 S   CT   _CA1     5     1.50143    91.39685  -152.07884
    6     5 S   HC   _HA1     6     1.09550   105.38370    39.87927
    7     5 S   CO3  _C1_     7     1.53627   112.70637   -80.88302
    8     7 S   O2Z  _O11     8     1.26317   115.05141   -47.93286
    9     7 S   O2Z  _O12     9     1.26214   115.01814   131.50600
   10     5 S   CT   _CB1    10     1.52810   107.06649   158.00861
   11    10 S   HC   HB11    11     1.09863   109.39816   -50.33914
   12    10 S   HC   HB12    12     1.09756   109.94679    65.68022
   13    10 S   CT   _CG1    13     1.53116   113.34566  -171.86274
   14    13 S   HC   HG11    14     1.09555   111.33710   -67.50755
   15    13 S   HC   HG12    15     1.09567   110.88707    52.35994
   16    13 S   C    _CD1    16     1.51366   109.14072   171.61285
   17    16 S   O    _OE1    17     1.22800   121.82911   -99.82444
   18    16 S   N    _N2_    18     1.38363   112.75274    77.46193
   19    18 S   H    _HN2    19     1.01540   119.09488     8.36908
   20    18 S   CT1  _CA2    20     1.46199   123.32227  -167.81789
   21    20 S   HC   _HA2    21     1.09727   109.03088     9.55736
   22    20 S   C    _C2_    22     1.53341   109.23995  -107.07331
   23    22 S   O    _O2_    23     1.23072   122.06627  -141.47190
   24    20 S   CT   _CB2    32     1.53935   111.24208   130.45182
   25    24 S   HC   HB21    33     1.09322   108.61301    68.63981
   26    24 S   HC   HB22    34     1.09407   109.66961  -173.19525
   27    22 S   N    _N3_    24     1.38417   113.78168    45.38190
   28    27 S   H    _HN3    25     1.01488   119.17612     1.20723
   29    24 S   S    _SG2    35     1.83044   111.48155   -51.49398
   30    27 S   CT   _CA3    26     1.45419   123.07533   176.42516
   31    30 S   HC   HA31    27     1.09551   108.84398    31.59959
   32    30 S   HC   HA32    28     1.09490   107.20232   148.47313
   33    29 S   CT   _C14    36     1.87857   103.50714  -176.76941
   34    30 S   CO3  _C3_    29     1.52926   113.41808   -91.65863
   35    34 S   O2Z  _O31    30     1.26375   115.51864   -43.53619
   36    34 S   O2Z  _O32    31     1.26378   114.91619   137.45901
   37    33 S   CT   _C15    37     1.56083   112.23799   -41.15146
   38    37 S   HC   _H14    38     1.09534   110.88515    65.68098
   39    37 S   HC   _H15    39     1.09656   109.88896  -178.03298
   40    33 S   CT   _C16    73     1.56333   106.93072    77.50979
   41    40 S   HC   _H6_    74     1.09846   109.07539   -56.94742
   42    37 S   S    _S2_    40     1.82452   116.15644   -57.66981
   43    40 S   CT   _C17    75     1.52799   116.62617  -178.08838
   44    43 S   HC   _H16    76     1.09359   112.95049    79.25222
   45    43 S   HC   _H17    77     1.09403   112.16180   -43.56449
   46    42 S   C4T  _C11    41     1.82181    97.70636   -56.22727
   47    46 S   HC   _H4_    42     1.09482   114.21750   -82.16901
   48    43 S   CT   _C18    78     1.50898   101.66422  -159.71465
   49    48 S   HC   _H18    79     1.09307   113.77031   160.14807
   50    48 S   HC   _H19    80     1.09644   109.83981   -78.37590
   51    46 S   C4T  _C10    43     1.55340   116.01882   141.63568
   52    51 S   HC   _H3_    44     1.09748   113.60124   143.91734
   53    46 S   N4   _N8_    47     1.46140   110.13160    45.17236
   54    48 S   CT   _C19    81     1.51178   101.84380    38.22221
   55    54 S   HC   _H20    82     1.09500   111.24874    87.43262
   56    54 S   HC   _H21    83     1.09354   112.57390  -150.46244
   57    51 S   C4   _C12    45     1.54765    85.15375  -104.43849
   58    57 S   O    _O35    46     1.20985   135.20611   172.33791
   59    33 S   CT1  _C13    48     1.56945   108.99357  -160.51597
   60    59 S   HC   _H5_    49     1.09989   105.29993   178.16048
   61    51 S   N    _N7_    53     1.47600   119.78612    10.13044
   62    61 S   H    _H13    54     1.02096   119.33943  -113.24351
   63    40 S   OS   _O36    84     1.44001   112.61656    60.19669
   64    59 S   CO3  _C20    50     1.54989   121.56631   -65.17667
   65    64 S   O2Z  _O38    51     1.26110   116.87530    51.42192
   66    64 S   O2Z  _O37    52     1.26679   114.28138  -129.45677
   67    61 S   C    _C9_    55     1.37878   123.31282    71.83151
   68    67 S   O    _O34    56     1.22065   128.33461    -2.84551
   69    67 S   CD   _C5_    57     1.50803   112.74491   176.21338
   70    69 S   C5B  _C6_    58     1.45292   119.55120   -96.98141
   71    69 S   NI   _N4_    67     1.29879   122.02020    82.58877
   72    70 S   C5A  _C7_    59     1.38197   125.45168   177.20278
   73    72 S   HA   _H10    60     1.08103   128.81361     0.23239
   74    71 S   OS   _O33    68     1.40053   111.59938     0.12511
   75    72 S   SA   _S1_    61     1.71079   110.17655  -179.28673
   76    74 S   CT   _C4_    69     1.41962   108.27533  -177.77842
   77    76 S   HC   _H7_    70     1.09324   108.47903   178.35622
   78    76 S   HC   _H8_    71     1.09450   110.40582    59.35786
   79    76 S   HC   _H9_    72     1.09425   110.27804   -62.58312
   80    75 S   CRA  _C8_    62     1.72281    89.90735    -0.03956
   81    70 S   N5B  _N5_    63     1.38803   120.16007    -2.15794
   82    80 S   NE   _N6_    64     1.34650   120.35235  -180.00000
   83    82 S   H    _H11    65     1.01401   121.42850  -179.95154
   84    82 S   H    _H12    66     1.01387   121.97667    -0.15577
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  13   5   4   3
  20   2   1   1  14   5   4  16   7   8  10   6   5  12   6   6
   5   4  10   6   8   3   2   1   7   2   5   3   6   3   1   2
   1   1   7   3   9   8   7   5   3   4   5   3   2   1   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    59    40    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    42    53    59    60    64    40    41    43    63  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    42    46    57    53    59    60    64    65    66    40    41    43    44    45    48    54    63  
   35    36  
   36  
    0  
   38    39    42    46    47    51    53    59    60    64    40    41    43    63  
   39    42    46    59    40  
   42    46    59    40  
   41    43    44    45    48    49    50    54    55    56    63    42    53    59    60    64  
   43    44    45    48    54    63    59  
   46    47    51    52    57    53    59    61  
   44    45    48    49    50    54    55    56    63    59  
   45    48    49    50    54    63  
   48    49    50    54    63  
   47    51    52    57    58    53    59    60    64    61    62    67  
   51    52    57    53    59    61  
   49    50    54    55    56    63  
   50    54    55    56    63  
   54    55    56    63  
   52    57    58    53    59    61    62    67    68    69  
   57    58    53    61    62    67  
   59    60    64    65    66    61    57    58  
   55    56    63  
   56    63  
   63  
   58    59    60    64    61    62    67  
   59    61  
   60    64    65    66    63  
   64    65    66  
   62    67    68    69    70    71  
   67    68    69  
    0  
   65    66  
   66  
    0  
   68    69    70    72    81    71    74  
   69    70    71  
   70    72    73    75    80    81    71    74    76  
   72    73    75    80    81    82    71    74  
   74    76    77    78    79    72    81  
   73    75    80    81    82  
   75    80    81  
   76    77    78    79  
   80    81    82    83    84  
   77    78    79  
   78    79  
   79  
    0  
   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  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   42   3.6000   0.3550  -0.324000   2.0300   1.8000   0.025682759  -1.666211680
   43   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660   0.219000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   48   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   53   3.2500   0.1700  -0.445000   1.8100   1.6000   0.054801302  -1.445846770
   54   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   57   3.7500   0.1050   0.629000   1.9250   1.7000   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.506500   1.5250   1.4250   0.001000000  -1.480495490
   59   3.5000   0.0660   0.040000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   61   3.2500   0.1700  -0.500000   2.1120   1.8750   0.051222218  -2.220205820
   62   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   63   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   64   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   65   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   66   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   67   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   68   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   69   3.7500   0.1050   0.389700   2.0020   1.7750   0.023028004  -0.852763146
   70   3.5500   0.0700   0.284300   2.0020   1.7750   0.001000000  -0.843144165
   71   3.2800   0.1700  -0.289700   1.8540   1.6400   0.005000000   0.000000000
   72   3.5500   0.0700  -0.337600   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.231700   1.3810   1.2100   0.030040813   0.268726247
   74   2.9000   0.1400  -0.322500   1.5900   1.4000   0.020110767  -0.896042159
   75   3.5600   0.3950   0.001000   2.0080   1.7800   0.025682759  -1.666211680
   76   3.5000   0.0660   0.042500   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5500   0.0700   0.500900   2.0020   1.7750   0.001000000  -0.843144165
   81   3.2800   0.1700  -0.480300   1.8650   1.6500   0.001000000  -0.511443539
   82   3.3000   0.1700  -0.920000   1.8650   1.6500   0.051222218  -2.220205820
   83   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   84   0.5000   0.0300   0.360000   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   268.000  1.529
   33    59   268.000  1.529
   33    40   268.000  1.529
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    42   222.000  1.810
   42    46   200.000  1.824
   46    47   340.000  1.090
   46    51   268.000  1.529
   46    53   305.000  1.456
   51    52   340.000  1.090
   51    57   250.000  1.540
   51    61   337.000  1.449
   57    58   930.000  1.212
   57    53   440.000  1.369
   53    59   337.000  1.449
   59    60   340.000  1.090
   59    64   317.000  1.522
   64    65   656.000  1.250
   64    66   656.000  1.250
   61    62   434.000  1.010
   61    67   490.000  1.335
   67    68   570.000  1.229
   67    69   270.000  1.486
   69    70   305.000  1.466
   69    71   500.000  1.261
   70    72   520.000  1.370
   70    81   410.000  1.394
   72    73   367.000  1.080
   72    75   265.000  1.745
   75    80   250.000  1.765
   80    81   488.000  1.335
   80    82   420.000  1.385
   82    83   434.000  1.010
   82    84   434.000  1.010
   71    74   320.000  1.394
   74    76   320.000  1.410
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   40    41   340.000  1.090
   40    43   268.000  1.529
   40    63   320.000  1.410
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    48   268.000  1.529
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    54   268.000  1.529
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    63   320.000  1.410
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  111.63000
   29    33    59    75.00000  108.68000
   29    33    40    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    42    75.00000  111.63000
   33    59    53    80.00000  109.70000
   33    59    60    37.50000  110.70000
   33    59    64    63.00000  111.10000
   33    40    41    37.50000  110.70000
   33    40    43    58.35000  112.70000
   33    40    63    50.00000  109.50000
   37    42    46    85.00000   99.86700
   39    37    38    33.00000  107.80000
   42    37    38    35.00000  109.50000
   42    37    39    35.00000  109.50000
   42    46    47    45.00000  109.41400
   42    46    51    65.00000  119.05700
   42    46    53    80.00000  108.62000
   46    51    52    37.50000  110.70000
   46    51    57   100.00000   86.36000
   46    51    61    80.00000  110.05700
   46    53    57   100.00000   93.00000
   46    53    59    50.00000  132.70000
   51    46    47    37.50000  110.70000
   51    57    58    60.00000  136.58000
   51    57    53    95.00000   92.72400
   51    61    62    38.00000  118.40000
   51    61    67    50.00000  121.90000
   57    51    52    40.00000  113.37500
   57    53    59    50.00000  132.10000
   53    46    47    50.00000  112.01000
   53    46    51   105.00000   87.49700
   53    57    58    75.00000  131.60000
   53    59    60    35.00000  109.50000
   53    59    64    63.00000  110.10000
   59    33    37    58.35000  112.70000
   59    64    65    70.00000  117.00000
   59    64    66    70.00000  117.00000
   64    59    60    35.00000  109.50000
   66    64    65    80.00000  126.00000
   61    51    52    50.00000  112.01000
   61    51    57    75.00000  110.24000
   61    67    68    80.00000  122.90000
   61    67    69    75.00000  109.57000
   67    61    62    35.00000  119.80000
   67    69    70    75.00000  114.44000
   67    69    71    65.00000  123.79500
   69    67    68    80.00000  120.45000
   69    70    72    60.00000  121.09900
   69    70    81    60.00000  126.00000
   69    71    74   100.00000  109.52600
   70    72    73    35.00000  130.70000
   70    72    75    80.00000  111.29200
   70    81    80    70.00000  110.00000
   72    75    80   120.00000   89.04400
   75    72    73    40.00000  122.38200
   75    80    81    80.00000  114.57700
   75    80    82    70.00000  122.29500
   80    82    83    35.00000  113.50000
   80    82    84    35.00000  113.50000
   81    70    72    70.00000  111.00000
   82    80    81    75.00000  125.31200
   84    82    83    35.00000  109.00000
   71    69    70    65.00000  124.33800
   71    74    76   110.00000  106.71400
   74    76    77    35.00000  109.50000
   74    76    78    35.00000  109.50000
   74    76    79    35.00000  109.50000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   40    33    37    58.35000  112.70000
   40    33    59    58.35000  112.70000
   40    43    44    37.50000  110.70000
   40    43    45    37.50000  110.70000
   40    43    48    58.35000  112.70000
   40    63    54    60.00000  109.50000
   43    40    41    37.50000  110.70000
   43    48    49    37.50000  110.70000
   43    48    50    37.50000  110.70000
   43    48    54    58.35000  112.70000
   45    43    44    33.00000  107.80000
   48    43    44    37.50000  110.70000
   48    43    45    37.50000  110.70000
   48    54    55    37.50000  110.70000
   48    54    56    37.50000  110.70000
   48    54    63    50.00000  109.50000
   50    48    49    33.00000  107.80000
   54    48    49    37.50000  110.70000
   54    48    50    37.50000  110.70000
   56    54    55    33.00000  107.80000
   63    40    41    35.00000  109.50000
   63    40    43    50.00000  109.50000
   63    54    55    35.00000  109.50000
   63    54    56    35.00000  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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    59   0.01700  1.0 1.0
   24    29    33    59  -0.23550 -1.0 2.0
   24    29    33    59   0.21350  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.15000  1.0 3.0
   29    33    37    39   0.15000  1.0 3.0
   29    33    37    42   0.56750  1.0 1.0
   29    33    37    42  -0.07550 -1.0 2.0
   29    33    37    42   0.20000  1.0 3.0
   29    33    59    53   0.71400  1.0 1.0
   29    33    59    53   0.04300 -1.0 2.0
   29    33    59    53   0.01450  1.0 3.0
   29    33    59    60   0.15000  1.0 3.0
   29    33    59    64  -2.17200  1.0 1.0
   29    33    59    64  -0.85700 -1.0 2.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    43   0.44750  1.0 1.0
   29    33    40    43  -0.17800 -1.0 2.0
   29    33    40    43   0.20200  1.0 3.0
   29    33    40    63   0.56750  1.0 1.0
   29    33    40    63  -0.07550 -1.0 2.0
   29    33    40    63   0.20000  1.0 3.0
   33    37    42    46  -0.25000 -1.0 2.0
   33    37    42    46  -0.01800  1.0 3.0
   33    59    64    65   0.00000  1.0 1.0
   33    59    64    66   0.00000  1.0 1.0
   33    40    43    44   0.15000  1.0 3.0
   33    40    43    45   0.15000  1.0 3.0
   33    40    43    48   0.56750  1.0 1.0
   33    40    43    48  -0.07550 -1.0 2.0
   33    40    43    48   0.20000  1.0 3.0
   33    40    63    54   0.06250  1.0 1.0
   33    40    63    54  -0.01100 -1.0 2.0
   33    40    63    54   0.28050  1.0 3.0
   37    33    59    53   0.42250  1.0 1.0
   37    33    59    53  -0.48100 -1.0 2.0
   37    33    59    53   0.35650  1.0 3.0
   37    33    59    60   0.15000  1.0 3.0
   37    33    59    64  -0.84850  1.0 1.0
   37    33    59    64  -0.22800 -1.0 2.0
   37    33    59    64   0.29250  1.0 3.0
   37    33    40    41   0.15000  1.0 3.0
   37    33    40    43   0.56750  1.0 1.0
   37    33    40    43  -0.07550 -1.0 2.0
   37    33    40    43   0.20000  1.0 3.0
   37    33    40    63   0.62750  1.0 1.0
   37    33    40    63  -0.30950 -1.0 2.0
   37    33    40    63   0.27300  1.0 3.0
   37    42    46    47   0.00000  1.0 1.0
   37    42    46    51   0.25150  1.0 1.0
   37    42    46    51  -1.17200 -1.0 2.0
   37    42    46    51   0.53050  1.0 3.0
   37    42   -46    53   0.01700  1.0 1.0
   37    42   -46    53  -0.23550 -1.0 2.0
   37    42   -46    53   0.21350  1.0 3.0
   38    37    42    46   0.32350  1.0 3.0
   39    37    42    46   0.32350  1.0 3.0
   42    46    51    52   0.00000  1.0 1.0
   42    46    51    57   0.00000  1.0 1.0
   42    46    51    61   0.00000  1.0 1.0
   42    46   -53    57   0.00000  1.0 1.0
   42    46    53    59   0.00000  1.0 1.0
   46    51    57    58  -0.11250  1.0 1.0
   46    51    57    58   0.11400 -1.0 2.0
   46    51    57    58  -0.28950  1.0 3.0
   46    51   -57    53   3.00000 -1.0 2.0
   46    51    61    62   0.00000  1.0 1.0
   46    51    61    67  -0.43950  1.0 1.0
   46    51    61    67  -0.08100 -1.0 2.0
   46    51    61    67   0.03350  1.0 3.0
   46    53   -59    33   0.00000  1.0 1.0
   46    53    59    60   0.00000  1.0 1.0
   46    53    59    64   0.00000  1.0 1.0
   47    46    51    52   0.15000  1.0 3.0
   47    46    51    57   0.15000  1.0 3.0
   47    46    51    61   0.15000  1.0 3.0
   47    46   -53    57   0.00000  1.0 1.0
   47    46    53    59   0.00000  1.0 1.0
   51    46   -53    57   0.00000  1.0 1.0
   51    46    53    59   0.00000  1.0 1.0
   51    57   -53    46   3.00000 -1.0 2.0
   51    57   -53    59   3.00000 -1.0 2.0
   51    61    67    68   3.04450 -1.0 2.0
   51    61    67    69   1.49850  1.0 1.0
   51    61    67    69   1.53950 -1.0 2.0
   52    51    57    58   0.00000  1.0 1.0
   52    51    57    53   0.00000  1.0 1.0
   52    51    61    62   0.00000  1.0 1.0
   52    51    61    67   0.00000  1.0 1.0
   57    51    61    62   0.00000  1.0 1.0
   57    51    61    67  -0.42300  1.0 1.0
   57    51    61    67  -0.07000 -1.0 2.0
   57    51    61    67   0.04150  1.0 3.0
   57    53    59    33   0.00000  1.0 1.0
   57    53    59    60   0.00000  1.0 1.0
   57    53    59    64   0.00000  1.0 1.0
   58    57   -53    46   3.00000 -1.0 2.0
   58    57    53    59   3.00000 -1.0 2.0
   53    46   -51    52   0.15000  1.0 3.0
   53    46   -51    57   3.00000 -1.0 2.0
   53    46    51    61   2.20050  1.0 1.0
   53    46    51    61   0.63450 -1.0 2.0
   53    46    51    61  -0.91300  1.0 3.0
   53    59    64    65   0.00000  1.0 1.0
   53    59    64    66   0.00000  1.0 1.0
   59    33    37    38   0.15000  1.0 3.0
   59    33    37    39   0.15000  1.0 3.0
   59    33   -37    42   0.44750  1.0 1.0
   59    33   -37    42  -0.17800 -1.0 2.0
   59    33   -37    42   0.20200  1.0 3.0
   59    33    40    41   0.15000  1.0 3.0
   59    33    40    43   0.56750  1.0 1.0
   59    33    40    43  -0.07550 -1.0 2.0
   59    33    40    43   0.20000  1.0 3.0
   59    33    40    63   0.62750  1.0 1.0
   59    33    40    63  -0.30950 -1.0 2.0
   59    33    40    63   0.27300  1.0 3.0
   60    59    64    65   0.00000  1.0 1.0
   60    59    64    66   0.00000  1.0 1.0
   61    51    57    58   0.30150 -1.0 2.0
   61    51   -57    53   0.00000  1.0 1.0
   61    67    69    70   1.50000 -1.0 2.0
   61    67    69    71   1.50000 -1.0 2.0
   62    61    67    68   2.45000 -1.0 2.0
   62    61    67    69   2.56700 -1.0 2.0
   67    69    70    72   0.30050 -1.0 2.0
   67    69    70    72   0.16600  1.0 3.0
   67    69    70    81   0.30050 -1.0 2.0
   67    69    70    81   0.16600  1.0 3.0
   67    69    71    74   6.00000 -1.0 2.0
   68    67    69    70   1.00000 -1.0 2.0
   68    67    69    71   1.00000 -1.0 2.0
   69    70    72    73   3.62500 -1.0 2.0
   69    70    72    75   3.62500 -1.0 2.0
   69    70    81    80   3.62500 -1.0 2.0
   69    71    74    76   1.50000 -1.0 2.0
   70    69    71    74   6.00000 -1.0 2.0
   70    72   -75    80   3.62500 -1.0 2.0
   72    70   -81    80   2.40000 -1.0 2.0
   72    75   -80    81   3.62500 -1.0 2.0
   72    75    80    82   3.62500 -1.0 2.0
   73    72    75    80   3.62500 -1.0 2.0
   75    80   -81    70   3.62500 -1.0 2.0
   75    80    82    83   0.47600 -1.0 2.0
   75    80    82    84   0.47600 -1.0 2.0
   81    70    72    73   3.62500 -1.0 2.0
   81    70   -72    75   3.62500 -1.0 2.0
   81    80    82    83   1.75000 -1.0 2.0
   81    80    82    84   1.75000 -1.0 2.0
   82    80    81    70   3.62500 -1.0 2.0
   71    69    70    72   1.02250 -1.0 2.0
   71    69    70    81   1.02250 -1.0 2.0
   71    74    76    77   0.37500  1.0 3.0
   71    74    76    78   0.37500  1.0 3.0
   71    74    76    79   0.37500  1.0 3.0
   40    33    37    38   0.15000  1.0 3.0
   40    33    37    39   0.15000  1.0 3.0
   40    33    37    42   0.44750  1.0 1.0
   40    33    37    42  -0.17800 -1.0 2.0
   40    33    37    42   0.20200  1.0 3.0
   40    33    59    53   0.42250  1.0 1.0
   40    33    59    53  -0.48100 -1.0 2.0
   40    33    59    53   0.35650  1.0 3.0
   40    33    59    60   0.15000  1.0 3.0
   40    33    59    64  -0.84850  1.0 1.0
   40    33    59    64  -0.22800 -1.0 2.0
   40    33    59    64   0.29250  1.0 3.0
   40    43    48    49   0.15000  1.0 3.0
   40    43    48    50   0.15000  1.0 3.0
   40    43   -48    54   0.56750  1.0 1.0
   40    43   -48    54  -0.07550 -1.0 2.0
   40    43   -48    54   0.20000  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    45   0.15000  1.0 3.0
   41    40    43    48   0.15000  1.0 3.0
   41    40    63    54   0.37050  1.0 3.0
   43    40   -63    54   0.06250  1.0 1.0
   43    40   -63    54  -0.01100 -1.0 2.0
   43    40   -63    54   0.28050  1.0 3.0
   43    48    54    55   0.15000  1.0 3.0
   43    48    54    56   0.15000  1.0 3.0
   43    48   -54    63   0.62750  1.0 1.0
   43    48   -54    63  -0.30950 -1.0 2.0
   43    48   -54    63   0.27300  1.0 3.0
   44    43    48    49   0.15000  1.0 3.0
   44    43    48    50   0.15000  1.0 3.0
   44    43    48    54   0.15000  1.0 3.0
   45    43    48    49   0.15000  1.0 3.0
   45    43    48    50   0.15000  1.0 3.0
   45    43    48    54   0.15000  1.0 3.0
   48    54   -63    40   0.06250  1.0 1.0
   48    54   -63    40  -0.01100 -1.0 2.0
   48    54   -63    40   0.28050  1.0 3.0
   49    48    54    55   0.15000  1.0 3.0
   49    48    54    56   0.15000  1.0 3.0
   49    48    54    63   0.23400  1.0 3.0
   50    48    54    55   0.15000  1.0 3.0
   50    48    54    56   0.15000  1.0 3.0
   50    48    54    63   0.23400  1.0 3.0
   55    54    63    40   0.37050  1.0 3.0
   56    54    63    40   0.37050  1.0 3.0
   63    40    43    44   0.23400  1.0 3.0
   63    40    43    45   0.23400  1.0 3.0
   63    40   -43    48   0.62750  1.0 1.0
   63    40   -43    48  -0.30950 -1.0 2.0
   63    40   -43    48   0.27300  1.0 3.0
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
   35    30    34    36  10.50000 -1.0 2.0
   51    53    57    58  10.50000 -1.0 2.0
   59    57    53    46   1.00000 -1.0 2.0
   65    59    64    66  10.50000 -1.0 2.0
   62    67    61    51   1.00000 -1.0 2.0
   61    69    67    68  10.50000 -1.0 2.0
   67    70    69    71  10.50000 -1.0 2.0
   72    81    70    69   4.00000 -1.0 2.0
   75    73    72    70   1.10000 -1.0 2.0
   81    82    80    75   4.00000 -1.0 2.0
   84    80    82    83   1.00000 -1.0 2.0
END
