* LIGAND DATABASE FILE (OPLS2005)
*
001      88    89    161    243     474
    1     0 S   NP   _N1_     1    28.87693    95.56894   -19.87910
    2     1 S   H    _HN1     2     1.02959    42.08131   139.96526
    3     1 S   H    _H1_     3     1.02797    79.96922   -88.95224
    4     1 S   H    _H2_     4     1.02864    87.22466    20.07095
    5     1 S   CT   _CA1     5     1.50485   151.67864   152.64906
    6     5 S   HC   _HA1     6     1.09687   104.67139    54.03486
    7     5 S   CO3  _C1_     7     1.54421   110.79582   -62.04743
    8     7 S   O2Z  _O11     8     1.26082   116.65114  -113.98607
    9     7 S   O2Z  _O12     9     1.26531   113.78039    64.63999
   10     5 S   CT   _CB1    10     1.53097   107.05373   170.06384
   11    10 S   HC   HB11    11     1.09834   109.92060   -43.55028
   12    10 S   HC   HB12    12     1.09790   110.22237    73.09165
   13    10 S   CT   _CG1    13     1.53080   112.35897  -164.19340
   14    13 S   HC   HG11    14     1.09497   110.78995   -55.60272
   15    13 S   HC   HG12    15     1.09643   109.97234    63.34949
   16    13 S   C    _CD1    16     1.51792   112.01351  -176.62983
   17    16 S   O    _OE1    17     1.22749   123.12460   -10.43023
   18    16 S   N    _N2_    18     1.38606   111.80612   170.07382
   19    18 S   H    _HN2    19     1.01579   119.09102     1.49646
   20    18 S   CT1  _CA2    20     1.46260   123.29455  -177.17298
   21    20 S   HC   _HA2    21     1.09729   109.37053   -12.37597
   22    20 S   C    _C2_    22     1.53360   108.49385  -128.22616
   23    22 S   O    _O2_    23     1.23016   122.22479  -145.79364
   24    20 S   CT   _CB2    32     1.53459   111.26632   109.52302
   25    24 S   HC   HB21    33     1.09552   109.62336    57.96466
   26    24 S   HC   HB22    34     1.09515   110.63648   176.26084
   27    22 S   N    _N3_    24     1.38507   113.37305    41.57240
   28    27 S   H    _HN3    25     1.01526   118.90484    -0.55178
   29    24 S   S    _SG2    35     1.82927   111.54395   -64.34371
   30    27 S   CT   _CA3    26     1.45448   123.42488   175.13582
   31    30 S   HC   HA31    27     1.09524   109.21663    24.84127
   32    30 S   HC   HA32    28     1.09495   107.12871   141.83657
   33    29 S   CT   _C23    36     1.84723   100.02503   138.75442
   34    33 S   HC   _H3_    37     1.09611   107.57665   -39.98541
   35    30 S   CO3  _C3_    29     1.52925   113.12101   -98.62416
   36    35 S   O2Z  _O31    30     1.26401   115.39874   -44.71689
   37    35 S   O2Z  _O32    31     1.26354   114.98708   136.22111
   38    33 S   CT   _C21    38     1.53880   108.63033    76.99948
   39    38 S   HC   _H49    39     1.09470   110.38662  -170.04584
   40    38 S   HC   _H50    40     1.09554   111.69875   -51.22552
   41    33 S   CT   _C22    43     1.55197   109.83577  -158.47533
   42    41 S   HC   _H51    44     1.09891   108.89843   -62.83441
   43    38 S   OH   _O25    41     1.42220   111.30403    70.50168
   44    43 S   HO   _H54    42     0.97257   107.10689  -178.78969
   45    41 S   CO4  _C11    45     1.52339   110.48898   179.80617
   46    45 S   O    _O22    46     1.22344   124.90890   -34.77674
   47    41 S   CT   _C20    84     1.53780   114.96975    58.76476
   48    47 S   HC   _H47    85     1.09586   111.00804   168.79154
   49    47 S   HC   _H48    86     1.09444   111.14678   -71.49377
   50    45 S   OS   _O26    47     1.36557   109.33286   146.10280
   51    47 S   OH   _O24    87     1.42176   110.70046    48.82945
   52    51 S   HO   _H53    88     0.97685   106.96027   179.52481
   53    50 S   CT   _C17    48     1.44684   118.00556   177.20740
   54    53 S   HC   _H40    49     1.09611   107.64687   -30.43648
   55    53 S   CT   _C13    50     1.56170   106.96917  -141.97396
   56    55 S   HC   _H34    51     1.09835   107.20322   154.47926
   57    55 S   HC   _H35    52     1.09841   109.28161    40.30150
   58    53 S   CT   _C16    67     1.55716   112.01201    90.78192
   59    58 S   HC   _H39    68     1.09625   108.91212   132.64977
   60    55 S   CM   _C6_    53     1.52200   117.52098   -83.51099
   61    58 S   CM   _C8_    69     1.49948   119.11644  -109.24695
   62    60 S   CM   _C4_    54     1.34919   120.78634    66.31974
   63    62 S   HC   _H28    55     1.08948   118.07423     5.43498
   64    61 S   CO4  _C9_    70     1.48748   107.55835   156.45392
   65    64 S   O    _O21    71     1.21740   127.06792   165.97212
   66    61 S   CM   _C10    73     1.33545   131.33483   -23.43863
   67    66 S   HC   _H30    74     1.08384   121.72007    -0.63396
   68    66 S   HC   _H31    75     1.08559   121.46435   179.78971
   69    60 S   CT   _C18    80     1.50676   114.43117  -111.15356
   70    69 S   HC   _H41    81     1.09571   109.66412   -57.66916
   71    69 S   HC   _H42    82     1.09118   113.80773  -176.84458
   72    69 S   HC   _H43    83     1.09381   110.86816    61.60150
   73    62 S   CT   _C12    56     1.51351   127.09878  -164.39347
   74    73 S   HC   _H32    57     1.09636   108.92185  -135.51413
   75    73 S   HC   _H33    58     1.09306   112.08346   -18.70502
   76    87 S   OS   _O23    72     1.43047   113.55971   -53.48443
   77    73 S   CT   _C14    59     1.55210   111.78444   103.68077
   78    77 S   HC   _H36    60     1.09657   109.96919  -165.95756
   79    77 S   HC   _H37    61     1.09842   108.72952    78.80652
   80    77 S   CM   _C7_    62     1.52281   111.90120   -43.02540
   81    80 S   CM   _C5_    63     1.34833   117.47559    89.08199
   82    81 S   HC   _H29    64     1.09144   116.90604     8.05076
   83    80 S   CT   _C19    76     1.49996   115.76780   -82.62526
   84    83 S   HC   _H44    77     1.09496   109.69579   -68.73763
   85    83 S   HC   _H45    78     1.09141   113.34594   171.15353
   86    83 S   HC   _H46    79     1.09397   110.80422    50.49510
   87    81 S   CT   _C15    65     1.49845   129.78421  -158.11830
   88    87 S   HC   _H38    66     1.09764   107.06706  -169.45738
  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
  15   8   2   1   1   8   4   3  11   7   1   1  10   3   5   3
   2  10   1   1  16   8  14   5   4  14   7  10   9  12   5   8
   3   4   1   1   4   2   1   1   8   5   4   5  10   4   3   8
   7   3   4   2   1   1   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    41    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    43    41    42    45    47  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    43    44    41    42    45    46    50    47    48    49    51  
   38    39    40    43    41    42    45    47  
   36    37  
   37  
    0  
   39    40    43    44    41    42    45    47  
   40    43    44    41  
   43    44    41  
   42    45    46    50    53    47    48    49    51    52    43  
   45    46    50    47    48    49    51  
   44  
    0  
   46    50    53    54    55    58    47    48    49    51  
   50    53    47  
   48    49    51    52    50  
   49    51    52  
   51    52  
   53    54    55    56    57    60    87    58    59    61  
   52  
    0  
   54    55    56    57    60    62    81    87    88    58    59    61    64    76    66    69  
   55    56    57    60    87    58    59    61  
   56    57    60    62    63    73    87    58    59    61    69    70    71    72  
   57    60    62    58    69  
   60    62    58    69  
   59    61    64    65    76    66    67    68    60    80    81    82    87    88  
   61    64    76    66    81    87    88  
   62    63    73    74    75    77    69    70    71    72  
   64    65    76    66    67    68    81    87    88  
   63    73    74    75    77    78    79    80    69    70    71    72  
   73    74    75    77    69  
   65    76    66    67    68    81    87    88  
   76    66    87  
   67    68    76    87  
   68  
    0  
   70    71    72    73  
   71    72  
   72  
    0  
   74    75    77    78    79    80    81    83  
   75    77    78    79    80  
   77    78    79    80  
   80    81    82    87    88  
   78    79    80    81    82    87    83    84    85    86  
   79    80    81    83  
   80    81    83  
   81    82    87    88    83    84    85    86  
   82    87    88    83    84    85    86  
   87    88    83  
   84    85    86    87  
   85    86  
   86  
    0  
   88  
    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   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   43   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   44   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   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   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   51   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   55   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   61   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   62   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   65   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   66   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   67   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   68   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   81   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   82   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   83   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   88   2.4200   0.0150   0.030000   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    41   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    43   320.000  1.410
   43    44   553.000  0.945
   41    42   340.000  1.090
   41    45   317.000  1.522
   41    47   268.000  1.529
   45    46   570.000  1.229
   45    50   214.000  1.327
   50    53   320.000  1.410
   53    54   340.000  1.090
   53    55   268.000  1.529
   53    58   268.000  1.529
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    60   317.000  1.510
   60    62   549.000  1.340
   60    69   317.000  1.510
   62    63   340.000  1.080
   62    73   317.000  1.510
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    77   268.000  1.529
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   317.000  1.510
   80    81   549.000  1.340
   80    83   317.000  1.510
   81    82   340.000  1.080
   81    87   317.000  1.510
   87    88   340.000  1.090
   87    58   268.000  1.529
   87    76   320.000  1.410
   58    59   340.000  1.090
   58    61   317.000  1.510
   61    64   320.000  1.462
   61    66   549.000  1.340
   64    65   570.000  1.229
   64    76   214.000  1.327
   66    67   340.000  1.080
   66    68   340.000  1.080
   83    84   340.000  1.090
   83    85   340.000  1.090
   83    86   340.000  1.090
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    51   320.000  1.410
   51    52   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    41    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    43    50.00000  109.50000
   33    41    42    37.50000  110.70000
   33    41    45    63.00000  111.10000
   33    41    47    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    43    44    55.00000  108.50000
   40    38    39    33.00000  107.80000
   43    38    39    35.00000  109.50000
   43    38    40    35.00000  109.50000
   41    33    34    37.50000  110.70000
   41    33    38    58.35000  112.70000
   41    45    46    80.00000  120.40000
   41    45    50    81.00000  111.40000
   41    47    48    37.50000  110.70000
   41    47    49    37.50000  110.70000
   41    47    51    50.00000  109.50000
   45    41    42    35.00000  109.50000
   45    50    53    83.00000  116.90000
   50    45    46    83.00000  123.40000
   50    53    54    35.00000  109.50000
   50    53    55    50.00000  109.50000
   50    53    58    50.00000  109.50000
   53    55    56    37.50000  110.70000
   53    55    57    37.50000  110.70000
   53    55    60    70.00000  112.02700
   53    58    87    58.35000  112.70000
   53    58    59    37.50000  110.70000
   53    58    61    70.00000  112.02700
   55    53    54    37.50000  110.70000
   55    60    62    70.00000  124.00000
   55    60    69    65.00000  117.92700
   57    55    56    33.00000  107.80000
   60    55    56    35.00000  109.50000
   60    55    57    35.00000  109.50000
   60    62    63    35.00000  120.00000
   60    62    73    70.00000  124.00000
   60    69    70    35.00000  109.50000
   60    69    71    35.00000  109.50000
   60    69    72    35.00000  109.50000
   62    73    74    35.00000  109.50000
   62    73    75    35.00000  109.50000
   62    73    77    70.00000  112.02700
   73    62    63    35.00000  117.00000
   73    77    78    37.50000  110.70000
   73    77    79    37.50000  110.70000
   73    77    80    70.00000  112.02700
   75    73    74    33.00000  107.80000
   77    73    74    37.50000  110.70000
   77    73    75    37.50000  110.70000
   77    80    81    70.00000  124.00000
   77    80    83    65.00000  117.92700
   79    77    78    33.00000  107.80000
   80    77    78    35.00000  109.50000
   80    77    79    35.00000  109.50000
   80    81    82    35.00000  120.00000
   80    81    87    70.00000  124.00000
   80    83    84    35.00000  109.50000
   80    83    85    35.00000  109.50000
   80    83    86    35.00000  109.50000
   81    87    88    35.00000  109.50000
   81    87    58    70.00000  112.02700
   81    87    76    85.00000  110.90400
   87    81    82    35.00000  117.00000
   87    58    59    37.50000  110.70000
   87    58    61    70.00000  112.02700
   87    76    64    83.00000  116.90000
   58    53    54    37.50000  110.70000
   58    53    55    58.35000  112.70000
   58    87    88    37.50000  110.70000
   58    61    64    65.00000  116.34900
   58    61    66    70.00000  124.00000
   61    58    59    35.00000  109.50000
   61    64    65    80.00000  123.72100
   61    64    76    90.00000  111.29400
   61    66    67    35.00000  120.00000
   61    66    68    35.00000  120.00000
   76    87    88    35.00000  109.50000
   76    87    58    50.00000  109.50000
   76    64    65    83.00000  123.40000
   66    61    64    65.00000  118.96000
   68    66    67    35.00000  117.00000
   83    80    81    70.00000  124.00000
   85    83    84    33.00000  107.80000
   86    83    84    33.00000  107.80000
   86    83    85    33.00000  107.80000
   69    60    62    70.00000  124.00000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   47    41    42    37.50000  110.70000
   47    41    45    63.00000  111.10000
   47    51    52    55.00000  108.50000
   49    47    48    33.00000  107.80000
   51    47    48    35.00000  109.50000
   51    47    49    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    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    41   0.01700  1.0 1.0
   24    29    33    41  -0.23550 -1.0 2.0
   24    29    33    41   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   0.15000  1.0 3.0
   29    33    38    43   0.56750  1.0 1.0
   29    33    38    43  -0.07550 -1.0 2.0
   29    33    38    43   0.20000  1.0 3.0
   29    33    41    42   0.15000  1.0 3.0
   29    33    41    45   0.56750  1.0 1.0
   29    33    41    45  -0.07550 -1.0 2.0
   29    33    41    45   0.20000  1.0 3.0
   29    33    41    47   0.44750  1.0 1.0
   29    33    41    47  -0.17800 -1.0 2.0
   29    33    41    47   0.20200  1.0 3.0
   33    38    43    44  -0.11600  1.0 1.0
   33    38    43    44  -0.09450 -1.0 2.0
   33    38    43    44   0.21250  1.0 3.0
   33    41    45    46   0.30150 -1.0 2.0
   33    41    45    50   0.36750  1.0 3.0
   33    41    47    48   0.15000  1.0 3.0
   33    41    47    49   0.15000  1.0 3.0
   33    41    47    51   0.86500  1.0 1.0
   33    41    47    51  -0.17500 -1.0 2.0
   33    41    47    51   0.20800  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    43   0.23400  1.0 3.0
   34    33    41    42   0.15000  1.0 3.0
   34    33    41    45  -0.11250  1.0 3.0
   34    33    41    47   0.15000  1.0 3.0
   38    33    41    42   0.15000  1.0 3.0
   38    33    41    45  -0.95700  1.0 1.0
   38    33    41    45  -0.18200 -1.0 2.0
   38    33    41    45   0.29450  1.0 3.0
   38    33    41    47   0.56750  1.0 1.0
   38    33    41    47  -0.07550 -1.0 2.0
   38    33    41    47   0.20000  1.0 3.0
   39    38    43    44   0.19450  1.0 3.0
   40    38    43    44   0.19450  1.0 3.0
   41    33    38    39   0.15000  1.0 3.0
   41    33    38    40   0.15000  1.0 3.0
   41    33    38    43   0.86500  1.0 1.0
   41    33    38    43  -0.17500 -1.0 2.0
   41    33    38    43   0.20800  1.0 3.0
   41    45    50    53   1.63150  1.0 1.0
   41    45    50    53   2.92000 -1.0 2.0
   41    47    51    52  -0.11600  1.0 1.0
   41    47    51    52  -0.09450 -1.0 2.0
   41    47    51    52   0.21250  1.0 3.0
   42    41    45    46   0.00000  1.0 1.0
   42    41    45    50   0.00000  1.0 1.0
   42    41    47    48   0.15000  1.0 3.0
   42    41    47    49   0.15000  1.0 3.0
   42    41    47    51   0.23400  1.0 3.0
   45    41    47    48  -0.11250  1.0 3.0
   45    41    47    49  -0.11250  1.0 3.0
   45    41    47    51  -0.09450  1.0 1.0
   45    41    47    51  -1.12950 -1.0 2.0
   45    41    47    51   0.54000  1.0 3.0
   45    50    53    54   0.08050  1.0 3.0
   45    50    53    55  -0.25900  1.0 1.0
   45    50    53    55  -0.47000 -1.0 2.0
   45    50    53    55   0.11750  1.0 3.0
   45    50    53    58  -0.25900  1.0 1.0
   45    50    53    58  -0.47000 -1.0 2.0
   45    50    53    58   0.11750  1.0 3.0
   46    45    50    53   3.00000 -1.0 2.0
   50    53    55    56   0.23400  1.0 3.0
   50    53    55    57   0.23400  1.0 3.0
   50    53    55    60   0.61850  1.0 1.0
   50    53    55    60  -0.22750 -1.0 2.0
   50    53    55    60   0.15300  1.0 3.0
   50    53    58    87   0.62750  1.0 1.0
   50    53    58    87  -0.30950 -1.0 2.0
   50    53    58    87   0.27300  1.0 3.0
   50    53    58    59   0.23400  1.0 3.0
   50    53    58    61   0.61850  1.0 1.0
   50    53    58    61  -0.22750 -1.0 2.0
   50    53    58    61   0.15300  1.0 3.0
   53    55    60    62   0.09850  1.0 1.0
   53    55    60    62   0.15250 -1.0 2.0
   53    55    60    62  -0.50650  1.0 3.0
   53    55    60    69   0.46850  1.0 1.0
   53    55    60    69   0.08550 -1.0 2.0
   53    55    60    69   0.09800  1.0 3.0
   53    58    61    64   0.09700  1.0 1.0
   53    58    61    64   0.15600 -1.0 2.0
   53    58    61    64  -0.50800  1.0 3.0
   53    58    61    66   0.09850  1.0 1.0
   53    58    61    66   0.15250 -1.0 2.0
   53    58    61    66  -0.50650  1.0 3.0
   54    53    55    56   0.15000  1.0 3.0
   54    53    55    57   0.15000  1.0 3.0
   54    53    55    60   0.15000  1.0 3.0
   54    53    58    87   0.15000  1.0 3.0
   54    53    58    59   0.15000  1.0 3.0
   54    53    58    61   0.15000  1.0 3.0
   55    53    58    87   0.56750  1.0 1.0
   55    53    58    87  -0.07550 -1.0 2.0
   55    53    58    87   0.20000  1.0 3.0
   55    53    58    59   0.15000  1.0 3.0
   55    53    58    61   0.34400  1.0 1.0
   55    53    58    61   0.09450 -1.0 2.0
   55    53    58    61   0.11100  1.0 3.0
   55    60    62    63   7.00000 -1.0 2.0
   55    60    62    73   7.00000 -1.0 2.0
   55    60    69    70   0.34800  1.0 3.0
   55    60    69    71   0.34800  1.0 3.0
   55    60    69    72   0.34800  1.0 3.0
   56    55    60    62   0.00000  1.0 1.0
   56    55    60    69   0.34800  1.0 3.0
   57    55    60    62   0.00000  1.0 1.0
   57    55    60    69   0.34800  1.0 3.0
   60    62    73    74   0.00000  1.0 1.0
   60    62    73    75   0.00000  1.0 1.0
   60    62    73    77   0.09850  1.0 1.0
   60    62    73    77   0.15250 -1.0 2.0
   60    62    73    77  -0.50650  1.0 3.0
   62    60    69    70   0.00000  1.0 1.0
   62    60    69    71   0.00000  1.0 1.0
   62    60    69    72   0.00000  1.0 1.0
   62    73    77    78   0.15000  1.0 3.0
   62    73    77    79   0.15000  1.0 3.0
   62    73    77    80   0.31000  1.0 1.0
   62    73    77    80   0.14700 -1.0 2.0
   62    73    77    80   0.07550  1.0 3.0
   63    62    73    74   0.33100  1.0 3.0
   63    62    73    75   0.33100  1.0 3.0
   63    62    73    77   0.00000  1.0 1.0
   73    77    80    81   0.09850  1.0 1.0
   73    77    80    81   0.15250 -1.0 2.0
   73    77    80    81  -0.50650  1.0 3.0
   73    77    80    83   0.46850  1.0 1.0
   73    77    80    83   0.08550 -1.0 2.0
   73    77    80    83   0.09800  1.0 3.0
   74    73    77    78   0.15000  1.0 3.0
   74    73    77    79   0.15000  1.0 3.0
   74    73    77    80   0.15000  1.0 3.0
   75    73    77    78   0.15000  1.0 3.0
   75    73    77    79   0.15000  1.0 3.0
   75    73    77    80   0.15000  1.0 3.0
   77    80    81    82   7.00000 -1.0 2.0
   77    80    81    87   7.00000 -1.0 2.0
   77    80    83    84   0.34800  1.0 3.0
   77    80    83    85   0.34800  1.0 3.0
   77    80    83    86   0.34800  1.0 3.0
   78    77    80    81   0.00000  1.0 1.0
   78    77    80    83   0.34800  1.0 3.0
   79    77    80    81   0.00000  1.0 1.0
   79    77    80    83   0.34800  1.0 3.0
   80    81    87    88   0.00000  1.0 1.0
   80    81    87    58   0.09850  1.0 1.0
   80    81    87    58   0.15250 -1.0 2.0
   80    81    87    58  -0.50650  1.0 3.0
   80    81    87    76   0.39000  1.0 1.0
   80    81    87    76  -0.05800 -1.0 2.0
   80    81    87    76  -0.55150  1.0 3.0
   81    80    83    84   0.00000  1.0 1.0
   81    80    83    85   0.00000  1.0 1.0
   81    80    83    86   0.00000  1.0 1.0
   81    87    58    53   0.34400  1.0 1.0
   81    87    58    53   0.09450 -1.0 2.0
   81    87    58    53   0.11100  1.0 3.0
   81    87    58    59   0.15000  1.0 3.0
   81    87    58    61   0.31000  1.0 1.0
   81    87    58    61   0.14700 -1.0 2.0
   81    87    58    61   0.07550  1.0 3.0
   81    87    76    64  -0.82050  1.0 1.0
   81    87    76    64   0.00600 -1.0 2.0
   81    87    76    64   0.04400  1.0 3.0
   82    81    87    88   0.33100  1.0 3.0
   82    81    87    58   0.00000  1.0 1.0
   82    81    87    76   0.00000  1.0 1.0
   87    58   -61    64   0.09700  1.0 1.0
   87    58   -61    64   0.15600 -1.0 2.0
   87    58   -61    64  -0.50800  1.0 3.0
   87    58    61    66   0.09850  1.0 1.0
   87    58    61    66   0.15250 -1.0 2.0
   87    58    61    66  -0.50650  1.0 3.0
   88    87    58    53   0.15000  1.0 3.0
   88    87    58    59   0.15000  1.0 3.0
   88    87    58    61   0.15000  1.0 3.0
   88    87    76    64   0.08050  1.0 3.0
   58    53    55    56   0.15000  1.0 3.0
   58    53    55    57   0.15000  1.0 3.0
   58    53    55    60   0.34400  1.0 1.0
   58    53    55    60   0.09450 -1.0 2.0
   58    53    55    60   0.11100  1.0 3.0
   58    87   -76    64  -0.25900  1.0 1.0
   58    87   -76    64  -0.47000 -1.0 2.0
   58    87   -76    64   0.11750  1.0 3.0
   58    61    64    65  -0.64400  1.0 1.0
   58    61    64    65   0.26850 -1.0 2.0
   58    61   -64    76  -0.15000  1.0 1.0
   58    61   -64    76   0.89550 -1.0 2.0
   58    61   -64    76  -0.06900  1.0 3.0
   58    61    66    67   7.00000 -1.0 2.0
   58    61    66    68   7.00000 -1.0 2.0
   59    58    61    64   0.15000  1.0 3.0
   59    58    61    66   0.00000  1.0 1.0
   61    64   -76    87   2.00000 -1.0 2.0
   64    61    66    67   7.00000 -1.0 2.0
   64    61    66    68   7.00000 -1.0 2.0
   65    64    76    87   3.00000 -1.0 2.0
   76    87    58    53   0.62750  1.0 1.0
   76    87    58    53  -0.30950 -1.0 2.0
   76    87    58    53   0.27300  1.0 3.0
   76    87    58    59   0.23400  1.0 3.0
   76    87   -58    61   0.61850  1.0 1.0
   76    87   -58    61  -0.22750 -1.0 2.0
   76    87   -58    61   0.15300  1.0 3.0
   66    61    64    65   1.00000 -1.0 2.0
   66    61    64    76  -0.56150  1.0 1.0
   66    61    64    76   2.19150 -1.0 2.0
   83    80    81    82   7.00000 -1.0 2.0
   83    80    81    87   7.00000 -1.0 2.0
   69    60    62    63   7.00000 -1.0 2.0
   69    60    62    73   7.00000 -1.0 2.0
   47    41    45    46   0.30150 -1.0 2.0
   47    41    45    50   0.36750  1.0 3.0
   48    47    51    52   0.19450  1.0 3.0
   49    47    51    52   0.19450  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   41    50    45    46  10.50000 -1.0 2.0
   55    69    60    62   1.10000 -1.0 2.0
   73    63    62    60   1.10000 -1.0 2.0
   77    83    80    81   1.10000 -1.0 2.0
   87    82    81    80   1.10000 -1.0 2.0
   58    64    61    66   1.10000 -1.0 2.0
   61    76    64    65  10.50000 -1.0 2.0
   67    68    66    61   1.10000 -1.0 2.0
END
