* LIGAND DATABASE FILE (OPLS2005)
*
001      50    50     84    130     248
    1     0 S   NP   _N1_     1    29.26134    93.58645   -22.19683
    2     1 S   H    _HN1     2     1.02948    91.59538    -3.20186
    3     1 S   H    _H1_     3     1.02836    27.83701   121.95245
    4     1 S   H    _H2_     4     1.02786    91.92827  -111.62061
    5     1 S   CT   _CA1     5     1.50102   138.57675   120.80589
    6     5 S   HC   _HA1     6     1.09558   105.27841    59.95616
    7     5 S   CO3  _C1_     7     1.53846   112.38372   -60.51777
    8     7 S   O2Z  _O11     8     1.26385   115.02364   -42.68432
    9     7 S   O2Z  _O12     9     1.26229   114.95382   136.52611
   10     5 S   CT   _CB1    10     1.53043   107.45408   178.16176
   11    10 S   HC   HB11    11     1.09829   109.68834   -47.93090
   12    10 S   HC   HB12    12     1.09797   110.23615    68.64238
   13    10 S   CT   _CG1    13     1.53019   112.61769  -168.84693
   14    13 S   HC   HG11    14     1.09571   110.63943   -59.46388
   15    13 S   HC   HG12    15     1.09631   109.98255    59.90360
   16    13 S   C    _CD1    16     1.51656   112.04162  -179.44398
   17    16 S   O    _OE1    17     1.22737   123.24906     1.13125
   18    16 S   N    _N2_    18     1.38714   111.88764  -179.48262
   19    18 S   H    _HN2    19     1.01582   119.15956     5.40000
   20    18 S   CT1  _CA2    20     1.46077   122.98413  -176.84837
   21    20 S   HC   _HA2    21     1.09679   108.78666     9.19328
   22    20 S   C    _C2_    22     1.53568   110.14382  -106.48370
   23    22 S   O    _O2_    23     1.23114   121.87760  -153.47335
   24    20 S   CT   _CB2    32     1.53672   111.95104   130.48068
   25    24 S   HC   HB21    33     1.09646   109.73647    70.38218
   26    24 S   HC   HB22    34     1.09594   110.31301  -172.46795
   27    22 S   N    _N3_    24     1.38182   114.18253    33.73949
   28    27 S   H    _HN3    25     1.01549   119.68055    -3.29283
   29    24 S   S    _SG2    35     1.82479   114.79946   -49.43023
   30    27 S   CT   _CA3    26     1.45299   123.19710   177.13789
   31    30 S   HC   HA31    27     1.09552   107.48098   -64.97643
   32    30 S   HC   HA32    28     1.09557   108.02183    51.46924
   33    29 S   CO4  _C10    36     1.76041   100.14478   -57.27556
   34    33 S   O    _O35    37     1.22452   120.42192   -53.31581
   35    30 S   CO3  _C3_    29     1.52960   114.08218   173.44539
   36    35 S   O2Z  _O31    30     1.26378   116.05430    -2.03740
   37    35 S   O2Z  _O32    31     1.26431   114.41064   178.05620
   38    33 S   CA   _C6_    38     1.49396   118.55550   125.22567
   39    38 S   CA   _C5_    39     1.40503   121.52378    18.55758
   40    39 S   HA   _H4_    40     1.08616   122.10421     1.67094
   41    39 S   CA   _C4_    41     1.39807   120.86866  -178.64477
   42    41 S   HA   _H3_    42     1.08708   119.80301   179.47810
   43    41 S   CA   _C9_    43     1.39092   120.35107    -0.37273
   44    43 S   HA   _H5_    44     1.08598   119.45957   179.79729
   45    43 S   CA   _C8_    45     1.39208   119.36597    -0.26688
   46    38 S   CA   _C7_    46     1.40700   120.15459  -161.03041
   47    45 S   OH   _O33    49     1.36916   120.01764  -179.79442
   48    47 S   HO   _H6_    50     0.97201   108.77551     0.10653
   49    46 S   OH   _O34    47     1.37126   122.96646    -0.51358
   50    49 S   HO   _H7_    48     0.97279   109.40817    -2.99578
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   7   3   2   7   4   5   5   4   3
   8   3   2   1   1  10   8   4   6   3   6   3   5   4   2   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    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    45    46    49  
   38    39    46  
   36    37  
   37  
    0  
   39    40    41    42    43    45    46    49    50    47  
   40    41    42    43    44    45    46    49  
   41    42    43    46  
   42    43    44    45    46    47  
   43    44    45  
   44    45    46    49    47    48  
   45    46    47  
   46    49    50    47    48  
   49    50    47    48  
   48    49  
    0  
   50  
    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  -0.219900   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   3.7500   0.1050   0.597400   2.1120   1.8750   0.001000000  -0.126889456
   34   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   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   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   39   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   40   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   41   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   42   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   43   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   44   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   45   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   46   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   47   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   48   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   49   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   210.000  1.799
   33    34   570.000  1.229
   33    38   310.000  1.470
   38    39   469.000  1.400
   38    46   469.000  1.400
   39    40   367.000  1.080
   39    41   469.000  1.400
   41    42   367.000  1.080
   41    43   469.000  1.400
   43    44   367.000  1.080
   43    45   469.000  1.400
   45    46   469.000  1.400
   45    47   450.000  1.364
   46    49   450.000  1.364
   49    50   553.000  0.945
   47    48   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    90.00000   96.72000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    80.00000  121.30200
   29    33    38    80.00000  111.80000
   33    38    39    60.00000  119.52600
   33    38    46    60.00000  119.52600
   38    33    34    75.00000  123.78400
   38    39    40    35.00000  120.00000
   38    39    41    63.00000  120.00000
   38    46    45    63.00000  120.00000
   38    46    49    70.00000  120.00000
   39    41    42    35.00000  120.00000
   39    41    43    63.00000  120.00000
   41    39    40    35.00000  120.00000
   41    43    44    35.00000  120.00000
   41    43    45    63.00000  120.00000
   43    41    42    35.00000  120.00000
   43    45    46    63.00000  120.00000
   43    45    47    70.00000  120.00000
   45    43    44    35.00000  120.00000
   45    46    49    70.00000  120.00000
   45    47    48    35.00000  113.00000
   46    38    39    63.00000  120.00000
   46    49    50    35.00000  113.00000
   47    45    46    70.00000  120.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.00000  1.0 1.0
   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  -0.11550  1.0 1.0
   24    29    33    34   1.88700 -1.0 2.0
   24    29    33    38  -0.11550  1.0 1.0
   24    29    33    38   1.88700 -1.0 2.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    38    39   0.56600 -1.0 2.0
   29    33    38    46   0.56600 -1.0 2.0
   33    38    39    40   3.62500 -1.0 2.0
   33    38    39    41   3.62500 -1.0 2.0
   33    38    46    45   3.62500 -1.0 2.0
   33    38    46    49   3.62500 -1.0 2.0
   34    33    38    39   1.05000 -1.0 2.0
   34    33    38    46   1.05000 -1.0 2.0
   38    39    41    42   3.62500 -1.0 2.0
   38    39    41    43   3.62500 -1.0 2.0
   38    46    49    50   0.84100 -1.0 2.0
   39    38    46    45   3.62500 -1.0 2.0
   39    38    46    49   3.62500 -1.0 2.0
   39    41    43    44   3.62500 -1.0 2.0
   39    41   -43    45   3.62500 -1.0 2.0
   40    39    41    42   3.62500 -1.0 2.0
   40    39    41    43   3.62500 -1.0 2.0
   41    43    45    46   3.62500 -1.0 2.0
   41    43    45    47   3.62500 -1.0 2.0
   42    41    43    44   3.62500 -1.0 2.0
   42    41    43    45   3.62500 -1.0 2.0
   43    45   -46    38   3.62500 -1.0 2.0
   43    45    46    49   3.62500 -1.0 2.0
   43    45    47    48   0.84100 -1.0 2.0
   44    43    45    46   3.62500 -1.0 2.0
   44    43    45    47   3.62500 -1.0 2.0
   45    46    49    50   0.84100 -1.0 2.0
   46    38    39    40   3.62500 -1.0 2.0
   46    38   -39    41   3.62500 -1.0 2.0
   46    45    47    48   0.84100 -1.0 2.0
   47    45    46    38   3.62500 -1.0 2.0
   47    45    46    49   3.62500 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   29    38    33    34  10.50000 -1.0 2.0
   39    46    38    33   4.00000 -1.0 2.0
   41    40    39    38   1.10000 -1.0 2.0
   43    42    41    39   1.10000 -1.0 2.0
   45    44    43    41   1.10000 -1.0 2.0
   46    47    45    43   4.00000 -1.0 2.0
   45    49    46    38   4.00000 -1.0 2.0
END
