* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    153    230     441
    1     0 S   NP   _N1_     1    29.91637    91.37099   -25.89326
    2     1 S   H    _HN1     2     1.02830    14.74597  -112.26699
    3     1 S   H    _H1_     3     1.02779   121.93345   -93.15160
    4     1 S   H    _H2_     4     1.02955    96.69511    23.39400
    5     1 S   CT   _CA1     5     1.50124   106.01950   136.88454
    6     5 S   HC   _HA1     6     1.09576   105.21463    73.89978
    7     5 S   CO3  _C1_     7     1.53784   112.38474   -46.31657
    8     7 S   O2Z  _O11     8     1.26368   114.99107   -43.59920
    9     7 S   O2Z  _O12     9     1.26238   114.94018   135.50561
   10     5 S   CT   _CB1    10     1.53090   107.42443  -168.16276
   11    10 S   HC   HB11    11     1.09829   109.34990   -50.25910
   12    10 S   HC   HB12    12     1.09820   110.44710    66.32437
   13    10 S   CT   _CG1    13     1.52999   112.62949  -171.29780
   14    13 S   HC   HG11    14     1.09592   110.51583   -64.67361
   15    13 S   HC   HG12    15     1.09663   109.90857    54.56360
   16    13 S   C    _CD1    16     1.51800   112.28721   174.93577
   17    16 S   O    _OE1    17     1.22747   123.28367     1.82821
   18    16 S   N    _N2_    18     1.38691   111.63685  -178.17726
   19    18 S   H    _HN2    19     1.01590   119.03790     1.11663
   20    18 S   CT1  _CA2    20     1.46151   123.24121   178.82364
   21    20 S   HC   _HA2    21     1.09753   109.25014    -5.56465
   22    20 S   C    _C2_    22     1.53451   108.58879  -120.97641
   23    22 S   O    _O2_    23     1.23047   122.31713  -148.56078
   24    20 S   CT   _CB2    32     1.53526   111.95329   116.30245
   25    24 S   HC   HB21    33     1.09521   109.93158    57.96245
   26    24 S   HC   HB22    34     1.09349   109.30527   176.74262
   27    22 S   N    _N3_    24     1.38342   113.56705    38.92467
   28    27 S   H    _HN3    25     1.01629   119.50484    -3.64416
   29    24 S   S    _SG2    35     1.82778   111.13738   -62.45255
   30    27 S   CT   _CA3    26     1.45286   123.14788   176.98091
   31    30 S   HC   HA31    27     1.09552   107.53196   -63.78104
   32    30 S   HC   HA32    28     1.09558   107.94396    52.63111
   33    29 S   CT   _C9_    36     1.85044   102.47547  -164.61829
   34    30 S   CO3  _C3_    29     1.52940   114.12388   174.60962
   35    34 S   O2Z  _O31    30     1.26369   116.04960    -0.68471
   36    34 S   O2Z  _O32    31     1.26429   114.41373   179.37913
   37    33 S   CT   _C8_    37     1.56255   113.31036   179.96044
   38    37 S   HC   _H4_    38     1.10580   103.55361   174.12223
   39    33 S   CT   _C10    81     1.54015   109.21627   -57.63686
   40    39 S   HC   _H9_    82     1.09552   112.35412    65.20514
   41    39 S   HC   _H10    83     1.09556   112.10998   -56.91824
   42    39 S   HC   _H11    84     1.09712   110.74590  -176.82152
   43    37 S   CT   _C7_    39     1.56179   115.08462   -72.95502
   44    43 S   HC   _H3_    40     1.10056   104.58522  -156.63709
   45    37 S   CO4  _C11    68     1.52646   115.21060    61.23643
   46    45 S   O    _O33    69     1.22236   125.58508   -40.24523
   47    43 S   CA   _C15    41     1.52080   116.05705    88.10243
   48    43 S   CM   _C6_    53     1.52363   110.49618   -42.82432
   49    45 S   OS   _O34    70     1.36735   109.12368   140.29828
   50    47 S   CA   _C16    42     1.42070   123.77771   -95.21661
   51    50 S   HA   _H19    43     1.09057   119.22775    -0.21122
   52    48 S   CM   _C5_    54     1.35185   122.18299    17.30811
   53    48 S   CO4  _C21    61     1.48442   117.38320  -163.23610
   54    53 S   O    _O36    62     1.22167   124.10913  -124.10298
   55    49 S   CT   _C12    71     1.44215   117.25952   179.86730
   56    55 S   HC   _H12    72     1.09664   110.12652   -38.41682
   57    50 S   CA   _C17    44     1.42138   124.64568   179.59410
   58    57 S   HA   _H20    45     1.08952   118.17985  -179.25717
   59    33 S   NE   _N4_    55     1.46129   109.28940    60.57972
   60    59 S   H    _H8_    56     1.01551   117.73469   -78.96222
   61    52 S   CT   _C4_    57     1.50841   124.25112  -177.38985
   62    61 S   HC   _H5_    58     1.09616   110.27624   135.15744
   63    61 S   HC   _H6_    59     1.09310   113.49266    16.08552
   64    61 S   HC   _H7_    60     1.09493   110.01813  -105.60256
   65    53 S   OS   _O37    63     1.35826   108.88884    55.56505
   66    55 S   CT   _C13    73     1.52398   109.42670    83.14298
   67    66 S   HC   _H13    74     1.09564   110.92827    56.24595
   68    66 S   HC   _H14    75     1.09428   111.22052   177.41366
   69    66 S   HC   _H15    76     1.09487   110.88387   -61.98885
   70    55 S   CT   _C14    77     1.52309   107.23316  -156.54234
   71    70 S   HC   _H16    78     1.09569   111.05292   -58.76593
   72    70 S   HC   _H17    79     1.09420   111.32666   179.90935
   73    70 S   HC   _H18    80     1.09526   110.39153    59.27197
   74    57 S   CA   _C18    46     1.40152   123.21779     0.72172
   75    74 S   HA   _H21    47     1.08220   122.50412   180.00000
   76    65 S   CT   _C22    64     1.43024   115.10269  -179.32363
   77    76 S   HC   _H22    65     1.09327   108.11119   179.95154
   78    76 S   HC   _H23    66     1.09428   110.27631    61.27214
   79    76 S   HC   _H24    67     1.09426   110.29927   -61.32895
   80    74 S   CB   _C19    48     1.40399   114.07713     0.46855
   81    47 S   CB   _C20    49     1.41981   124.14141    86.16265
   82    81 S   N5A  _N5_    50     1.34065   129.17188     0.59083
   83    82 S   OA   _O35    51     1.38090   106.31243  -179.57067
   84    80 S   N5A  _N6_    52     1.33879   128.86214   179.32973
  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  12   5   4   3
  17   2   1   1  19   9   8   3   2   1  18   7   9   2  13  13
  10   8   4   9   8   2   9   8   6   3   5   1   3   2   1   1
   4   7   3   2   1   3   2   1   1   6   3   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    52    59    60    45    39    40    41    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    43    44    47    48    52    59    60    61    45    46    49    39    40    41    42  
   35    36  
   36  
    0  
   38    43    44    47    50    81    48    52    59    60    53    45    46    49    55    39    40    41    42  
   43    44    47    48    59    45    46    49    39  
   40    41    42    43    45    52    59    60  
   41    42    59  
   42    59  
   59  
   44    47    50    51    57    80    81    82    48    52    59    61    53    54    65    45    46    49  
   47    50    81    48    52    53    45  
   46    49    55    56    66    70    47    48    59  
   49    55  
   50    51    57    58    74    80    81    82    83    84    48    52    53  
   52    59    60    61    62    63    64    53    54    65    76    50    81  
   55    56    66    67    68    69    70    71    72    73  
   51    57    58    74    75    80    81    82  
   57    58    74    81  
   59    60    61    62    63    64    53    54    65  
   54    65    76    77    78    79    59    61  
   65    76  
   56    66    67    68    69    70    71    72    73  
   66    67    68    69    70    71    72    73  
   58    74    75    80    81    84  
   74    75    80  
   60    61    62    63    64  
   61  
   62    63    64  
   63    64  
   64  
    0  
   76    77    78    79  
   67    68    69    70    71    72    73  
   68    69    70  
   69    70  
   70  
   71    72    73  
   72    73  
   73  
    0  
   75    80    81    82    83    84  
   80    81    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   0.402800   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660   0.055000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   47   3.5500   0.0700  -0.344200   2.5000   1.7750   0.001000000  -0.843144165
   48   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   49   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   50   3.5500   0.0700  -0.074000   2.0020   1.7750   0.001000000  -0.843144165
   51   2.4200   0.0300   0.155200   1.3810   1.2100   0.030040813   0.268726247
   52   3.5500   0.0760   0.018000   2.0020   1.7750   0.023028004  -0.852763146
   53   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   54   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   55   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   57   3.5500   0.0700  -0.074000   2.0020   1.7750   0.001000000  -0.843144165
   58   2.4200   0.0300   0.155200   1.3810   1.2100   0.030040813   0.268726247
   59   3.2500   0.1700  -0.607000   1.8650   1.6500   0.051222218  -2.220205820
   60   0.5000   0.0300   0.353700   0.9960   0.8600   0.030040813  -0.651083722
   61   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   66   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5500   0.0700  -0.476100   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.246900   1.3810   1.2100   0.030040813   0.268726247
   76   3.5000   0.0660   0.160000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   78   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   79   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   80   3.5500   0.0700   0.522500   2.5000   1.7750   0.001000000  -0.843144165
   81   3.5500   0.0700   0.522500   2.5000   1.7750   0.001000000  -0.843144165
   82   3.2800   0.1700  -0.399000   1.8000   1.6000   0.001000000  -0.511443539
   83   3.0000   0.1700   0.049000   1.7000   1.5000   0.001000000  -0.126889456
   84   3.2800   0.1700  -0.399000   1.8000   1.6000   0.001000000  -0.511443539
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   382.000  1.448
   33    39   268.000  1.529
   37    38   340.000  1.090
   37    43   268.000  1.529
   37    45   317.000  1.522
   43    44   340.000  1.090
   43    47   317.000  1.510
   43    48   317.000  1.510
   47    50   469.000  1.400
   47    81   475.000  1.379
   50    51   367.000  1.080
   50    57   469.000  1.400
   57    58   367.000  1.080
   57    74   469.000  1.400
   74    75   367.000  1.080
   74    80   475.000  1.379
   80    81   400.000  1.418
   80    84   515.000  1.335
   81    82   515.000  1.335
   82    83   462.000  1.399
   83    84   462.000  1.399
   48    52   549.000  1.340
   48    53   320.000  1.462
   52    59   425.000  1.378
   52    61   317.000  1.510
   59    60   434.000  1.010
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   53    54   570.000  1.229
   53    65   214.000  1.327
   65    76   320.000  1.410
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   45    46   570.000  1.229
   45    49   214.000  1.327
   49    55   320.000  1.410
   55    56   340.000  1.090
   55    66   268.000  1.529
   55    70   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    80.00000  108.62000
   29    33    39    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    43    58.35000  112.70000
   33    37    45    63.00000  111.10000
   33    59    52    50.00000  121.00000
   33    59    60    35.00000  112.50000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   37    43    44    37.50000  110.70000
   37    43    47    70.00000  112.17500
   37    43    48    70.00000  112.02700
   37    45    46    80.00000  120.40000
   37    45    49    81.00000  111.40000
   43    37    38    37.50000  110.70000
   43    47    50    70.00000  120.00000
   43    47    81    70.00000  120.00000
   43    48    52    70.00000  124.00000
   43    48    53    65.00000  116.34900
   47    43    44    35.00000  109.50000
   47    50    51    35.00000  120.00000
   47    50    57    63.00000  120.00000
   47    81    80    65.00000  118.98700
   47    81    82    60.00000  134.84400
   50    57    58    35.00000  120.00000
   50    57    74    63.00000  120.00000
   57    50    51    35.00000  120.00000
   57    74    75    35.00000  120.00000
   57    74    80    70.00000  117.01800
   74    57    58    35.00000  120.00000
   74    80    81    65.00000  118.98700
   74    80    84    60.00000  134.84400
   80    74    75    40.00000  121.44600
   80    81    82    80.00000  113.57000
   80    84    83   120.00000  103.45200
   81    47    50    70.00000  117.01800
   81    82    83   120.00000  103.45200
   82    83    84   120.00000  111.70000
   84    80    81    80.00000  113.57000
   48    43    44    35.00000  109.50000
   48    43    47    70.00000  112.99600
   48    52    59    70.00000  124.03900
   48    52    61    70.00000  124.00000
   48    53    54    80.00000  123.72100
   48    53    65    90.00000  111.29400
   52    59    60    35.00000  114.50000
   52    61    62    35.00000  109.50000
   52    61    63    35.00000  109.50000
   52    61    64    35.00000  109.50000
   59    33    37    80.00000  111.61500
   61    52    59    75.00000  116.24600
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   53    48    52    65.00000  118.96000
   53    65    76    83.00000  116.90000
   65    53    54    83.00000  123.40000
   65    76    77    35.00000  109.50000
   65    76    78    35.00000  109.50000
   65    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
   45    37    38    35.00000  109.50000
   45    37    43    63.00000  111.10000
   45    49    55    83.00000  116.90000
   49    45    46    83.00000  123.40000
   49    55    56    35.00000  109.50000
   49    55    66    50.00000  109.50000
   49    55    70    50.00000  109.50000
   55    66    67    37.50000  110.70000
   55    66    68    37.50000  110.70000
   55    66    69    37.50000  110.70000
   55    70    71    37.50000  110.70000
   55    70    72    37.50000  110.70000
   55    70    73    37.50000  110.70000
   66    55    56    37.50000  110.70000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   70    55    56    37.50000  110.70000
   70    55    66    58.35000  112.70000
   72    70    71    33.00000  107.80000
   73    70    71    33.00000  107.80000
   73    70    72    33.00000  107.80000
   39    33    37    58.35000  112.70000
   39    33    59    80.00000  111.61500
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.15000  1.0 3.0
   29    33    37    43   0.44750  1.0 1.0
   29    33    37    43  -0.17800 -1.0 2.0
   29    33    37    43   0.20200  1.0 3.0
   29    33    37    45   0.56750  1.0 1.0
   29    33    37    45  -0.07550 -1.0 2.0
   29    33    37    45   0.20000  1.0 3.0
   29    33    59    52  -0.12500  1.0 1.0
   29    33    59    52  -0.12500 -1.0 2.0
   29    33    59    52   0.25000  1.0 3.0
   29    33    59    60  -0.12500  1.0 1.0
   29    33    59    60  -0.12500 -1.0 2.0
   29    33    59    60   0.25000  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   33    37    43    44   0.15000  1.0 3.0
   33    37    43    47  -0.03700  1.0 1.0
   33    37    43    47   0.37200 -1.0 2.0
   33    37    43    47  -0.47300  1.0 3.0
   33    37    43    48   0.34400  1.0 1.0
   33    37    43    48   0.09450 -1.0 2.0
   33    37    43    48   0.11100  1.0 3.0
   33    37    45    46   0.30150 -1.0 2.0
   33    37    45    49   0.36750  1.0 3.0
   37    33    59    52   0.25450  1.0 1.0
   37    33    59    52  -0.61700 -1.0 2.0
   37    33    59    52  -0.23550  1.0 3.0
   37    33    59    60   0.00000  1.0 1.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    42   0.15000  1.0 3.0
   37    43    47    50   0.04150 -1.0 2.0
   37    43    47    81   0.04150 -1.0 2.0
   37    43   -48    52   0.09850  1.0 1.0
   37    43   -48    52   0.15250 -1.0 2.0
   37    43   -48    52  -0.50650  1.0 3.0
   37    43    48    53   0.09700  1.0 1.0
   37    43    48    53   0.15600 -1.0 2.0
   37    43    48    53  -0.50800  1.0 3.0
   37    45    49    55   1.63150  1.0 1.0
   37    45    49    55   2.92000 -1.0 2.0
   38    37    43    44   0.15000  1.0 3.0
   38    37    43    47   0.43200  1.0 3.0
   38    37    43    48   0.15000  1.0 3.0
   38    37    45    46   0.00000  1.0 1.0
   38    37    45    49   0.00000  1.0 1.0
   43    37    45    46   0.30150 -1.0 2.0
   43    37    45    49   0.36750  1.0 3.0
   43    47    50    51   3.62500 -1.0 2.0
   43    47    50    57   3.62500 -1.0 2.0
   43    47    81    80   3.62500 -1.0 2.0
   43    47    81    82   3.62500 -1.0 2.0
   43    48    52    59   7.00000 -1.0 2.0
   43    48    52    61   7.00000 -1.0 2.0
   43    48    53    54  -0.64400  1.0 1.0
   43    48    53    54   0.26850 -1.0 2.0
   43    48    53    65  -0.15000  1.0 1.0
   43    48    53    65   0.89550 -1.0 2.0
   43    48    53    65  -0.06900  1.0 3.0
   44    43    47    50   0.00000  1.0 1.0
   44    43    47    81   0.00000  1.0 1.0
   44    43    48    52   0.00000  1.0 1.0
   44    43    48    53   0.15000  1.0 3.0
   47    43    48    52   1.44450  1.0 1.0
   47    43    48    52   0.06600 -1.0 2.0
   47    43    48    52   0.29250  1.0 3.0
   47    43    48    53   0.09700  1.0 1.0
   47    43    48    53   0.15600 -1.0 2.0
   47    43    48    53  -0.50800  1.0 3.0
   47    50    57    58   3.62500 -1.0 2.0
   47    50    57    74   3.62500 -1.0 2.0
   47    81    82    83   3.62500 -1.0 2.0
   50    47    81    80   3.62500 -1.0 2.0
   50    47    81    82   3.62500 -1.0 2.0
   50    57    74    75   3.62500 -1.0 2.0
   50    57   -74    80   3.62500 -1.0 2.0
   51    50    57    58   3.62500 -1.0 2.0
   51    50    57    74   3.62500 -1.0 2.0
   57    74    80    81   3.62500 -1.0 2.0
   57    74    80    84   3.62500 -1.0 2.0
   58    57    74    75   3.62500 -1.0 2.0
   58    57    74    80   3.62500 -1.0 2.0
   74    80   -81    47   3.62500 -1.0 2.0
   74    80    81    82   3.62500 -1.0 2.0
   74    80    84    83   3.62500 -1.0 2.0
   75    74    80    81   3.62500 -1.0 2.0
   75    74    80    84   3.62500 -1.0 2.0
   80    81   -82    83   3.62500 -1.0 2.0
   81    47    50    51   3.62500 -1.0 2.0
   81    47   -50    57   3.62500 -1.0 2.0
   81    80   -84    83   3.62500 -1.0 2.0
   81    82   -83    84   3.62500 -1.0 2.0
   82    83   -84    80   3.62500 -1.0 2.0
   84    80    81    47   3.62500 -1.0 2.0
   84    80   -81    82   3.62500 -1.0 2.0
   48    43    47    50   0.18050 -1.0 2.0
   48    43    47    81   0.18050 -1.0 2.0
   48    52   -59    33  -0.54700  1.0 1.0
   48    52   -59    33   1.23000 -1.0 2.0
   48    52    59    60   1.00000 -1.0 2.0
   48    52    61    62   0.00000  1.0 1.0
   48    52    61    63   0.00000  1.0 1.0
   48    52    61    64   0.00000  1.0 1.0
   48    53    65    76   2.00000 -1.0 2.0
   52    48    53    54   1.00000 -1.0 2.0
   52    48    53    65  -0.56150  1.0 1.0
   52    48    53    65   2.19150 -1.0 2.0
   59    33    37    38   0.22950  1.0 3.0
   59    33   -37    43   1.26750  1.0 1.0
   59    33   -37    43  -0.00950 -1.0 2.0
   59    33   -37    43   0.30600  1.0 3.0
   59    33    37    45  -2.10200  1.0 1.0
   59    33    37    45  -0.31600 -1.0 2.0
   59    33    37    45   0.13050  1.0 3.0
   59    33    39    40   0.22950  1.0 3.0
   59    33    39    41   0.22950  1.0 3.0
   59    33    39    42   0.22950  1.0 3.0
   59    52    61    62  -0.18050  1.0 3.0
   59    52    61    63  -0.18050  1.0 3.0
   59    52    61    64  -0.18050  1.0 3.0
   61    52    59    33   1.00000 -1.0 2.0
   61    52    59    60   2.40850 -1.0 2.0
   53    48    52    59   7.00000 -1.0 2.0
   53    48    52    61   7.00000 -1.0 2.0
   53    65    76    77   0.08050  1.0 3.0
   53    65    76    78   0.08050  1.0 3.0
   53    65    76    79   0.08050  1.0 3.0
   54    53    65    76   3.00000 -1.0 2.0
   45    37    43    44  -0.11250  1.0 3.0
   45    37    43    47   0.56750  1.0 1.0
   45    37    43    47  -0.07550 -1.0 2.0
   45    37    43    47   0.20000  1.0 3.0
   45    37    43    48  -0.98800  1.0 1.0
   45    37    43    48   0.48800 -1.0 2.0
   45    37    43    48   0.76800  1.0 3.0
   45    49    55    56   0.08050  1.0 3.0
   45    49    55    66  -0.25900  1.0 1.0
   45    49    55    66  -0.47000 -1.0 2.0
   45    49    55    66   0.11750  1.0 3.0
   45    49    55    70  -0.25900  1.0 1.0
   45    49    55    70  -0.47000 -1.0 2.0
   45    49    55    70   0.11750  1.0 3.0
   46    45    49    55   3.00000 -1.0 2.0
   49    55    66    67   0.23400  1.0 3.0
   49    55    66    68   0.23400  1.0 3.0
   49    55    66    69   0.23400  1.0 3.0
   49    55    70    71   0.23400  1.0 3.0
   49    55    70    72   0.23400  1.0 3.0
   49    55    70    73   0.23400  1.0 3.0
   56    55    66    67   0.15000  1.0 3.0
   56    55    66    68   0.15000  1.0 3.0
   56    55    66    69   0.15000  1.0 3.0
   56    55    70    71   0.15000  1.0 3.0
   56    55    70    72   0.15000  1.0 3.0
   56    55    70    73   0.15000  1.0 3.0
   66    55    70    71   0.15000  1.0 3.0
   66    55    70    72   0.15000  1.0 3.0
   66    55    70    73   0.15000  1.0 3.0
   70    55    66    67   0.15000  1.0 3.0
   70    55    66    68   0.15000  1.0 3.0
   70    55    66    69   0.15000  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    43   0.56750  1.0 1.0
   39    33    37    43  -0.07550 -1.0 2.0
   39    33    37    43   0.20000  1.0 3.0
   39    33    37    45  -0.95700  1.0 1.0
   39    33    37    45  -0.18200 -1.0 2.0
   39    33    37    45   0.29450  1.0 3.0
   39    33    59    52   0.25450  1.0 1.0
   39    33    59    52  -0.61700 -1.0 2.0
   39    33    59    52  -0.23550  1.0 3.0
   39    33    59    60   0.00000  1.0 1.0
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
   50    81    47    43   4.00000 -1.0 2.0
   57    51    50    47   1.10000 -1.0 2.0
   74    58    57    50   1.10000 -1.0 2.0
   80    75    74    57   1.10000 -1.0 2.0
   81    84    80    74   4.00000 -1.0 2.0
   80    82    81    47   4.00000 -1.0 2.0
   43    53    48    52   1.10000 -1.0 2.0
   61    59    52    48   1.10000 -1.0 2.0
   60    52    59    33   1.00000 -1.0 2.0
   48    65    53    54  10.50000 -1.0 2.0
   37    49    45    46  10.50000 -1.0 2.0
END
