* LIGAND DATABASE FILE (OPLS2005)
*
001      47    46     82    117     238
    1     0 S   NP   _N1_     1    28.87101    96.07740   -23.87119
    2     1 S   H    _HN1     2     1.02792   111.50922   -96.28994
    3     1 S   H    _H1_     3     1.02947    72.23636     6.98744
    4     1 S   H    _H2_     4     1.02826    35.89574   172.63718
    5     1 S   CT   _CA1     5     1.50126   132.26908   108.72467
    6     5 S   HC   _HA1     6     1.09575   105.15606    93.53203
    7     5 S   CO3  _C1_     7     1.53762   112.50391   -26.65514
    8     7 S   O2Z  _O11     8     1.26373   115.00034   -41.77260
    9     7 S   O2Z  _O12     9     1.26239   114.93745   137.26278
   10     5 S   CT   _CB1    10     1.53064   107.40751  -148.50637
   11    10 S   HC   HB11    11     1.09841   109.29111   -49.55083
   12    10 S   HC   HB12    12     1.09810   110.48517    67.03424
   13    10 S   CT   _CG1    13     1.53022   112.65476  -170.50264
   14    13 S   HC   HG11    14     1.09569   110.72774   -67.95118
   15    13 S   HC   HG12    15     1.09672   109.69179    51.29484
   16    13 S   C    _CD1    16     1.51815   112.00765   171.75176
   17    16 S   O    _OE1    17     1.22751   123.19739    12.49205
   18    16 S   N    _N2_    18     1.38669   111.83217  -167.52322
   19    18 S   H    _HN2    19     1.01580   118.92887     1.13780
   20    18 S   CT1  _CA2    20     1.46196   123.32399   175.74706
   21    20 S   HC   _HA2    21     1.09738   109.32285     6.33283
   22    20 S   C    _C2_    22     1.53656   108.66983  -109.10167
   23    22 S   O    _O2_    23     1.23071   122.24272  -147.99744
   24    20 S   CT   _CB2    32     1.53282   111.72582   128.40048
   25    24 S   HC   HB21    33     1.09585   110.23498    56.23134
   26    24 S   HC   HB22    34     1.09517   110.08687   175.29626
   27    22 S   N    _N3_    24     1.38309   113.80813    39.43837
   28    27 S   H    _HN3    25     1.01553   119.63344    -3.08445
   29    24 S   S    _SG2    35     1.82537   111.75388   -64.79564
   30    27 S   CT   _CA3    26     1.45287   123.29506   177.26971
   31    30 S   HC   HA31    27     1.09546   107.50011   -65.16631
   32    30 S   HC   HA32    28     1.09555   108.01645    51.30245
   33    29 S   CT   _C6_    36     1.81774    98.70225  -177.91043
   34    33 S   F    F1__    37     1.35918   110.06136   -55.51424
   35    33 S   F    F2__    38     1.36424   108.69432    60.03192
   36    30 S   CO3  _C3_    29     1.52982   114.01865   173.30898
   37    36 S   O2Z  _O31    30     1.26387   116.06746    -0.55143
   38    36 S   O2Z  _O32    31     1.26424   114.41993   179.50742
   39    33 S   CT   _C4_    39     1.52818   113.73211  -179.50703
   40    39 S   HC   _H3_    40     1.09610   110.37629   -62.36399
   41    39 S   CO3  _C5_    41     1.53462   111.80312    61.31883
   42    41 S   O2Z  _O34    42     1.26319   115.10207    70.87950
   43    41 S   O2Z  _O33    43     1.26222   114.92134  -110.93266
   44    39 S   NP   _N4_    44     1.50930   107.59290  -175.57216
   45    44 S   H    _H4_    45     1.02865   111.80411    54.82830
   46    44 S   H    _H5_    46     1.03018   110.30101   -65.55915
   47    44 S   H    _H6_    47     1.02847   110.99601   175.62807
  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   7   5   4   3
  11   5   4   2   1   1   8   7   6   2   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    44  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    44    45    46    47  
   35    39    40    41    44  
   39    40    41    44  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    47  
   41    42    43    44    45    46    47  
   42    43    44    45    46    47  
   43    44  
   44  
   45    46    47  
   46    47  
   47  
    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  -0.175000   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   3.2500   0.0620   0.247500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.9500   0.0530  -0.120000   2.4980   2.2250   0.001000000   0.985400000
   35   2.9500   0.0530  -0.120000   2.4980   2.2250   0.001000000   0.985400000
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
   42   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   43   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   44   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
   45   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
   46   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
   47   0.5000   0.0300   0.210000   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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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   367.000  1.332
   33    35   367.000  1.332
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   317.000  1.522
   39    44   367.000  1.471
   41    42   656.000  1.250
   41    43   656.000  1.250
   44    45   434.000  1.010
   44    46   434.000  1.010
   44    47   434.000  1.010
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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    90.00000  110.13500
   29    33    35    90.00000  110.13500
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    70.00000  109.69300
   33    39    44    80.00000  111.20000
   35    33    34    77.00000  109.10000
   39    33    34    50.00000  109.50000
   39    33    35    50.00000  109.50000
   39    41    42    70.00000  117.00000
   39    41    43    70.00000  117.00000
   39    44    45    35.00000  109.50000
   39    44    46    35.00000  109.50000
   39    44    47    35.00000  109.50000
   41    39    40    35.00000  109.50000
   43    41    42    80.00000  126.00000
   44    39    40    35.00000  109.50000
   44    39    41    80.00000  109.26000
   46    44    45    35.00000  109.50000
   47    44    45    35.00000  109.50000
   47    44    46    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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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   0.01700  1.0 1.0
   24    29    33    34  -0.23550 -1.0 2.0
   24    29    33    34   0.21350  1.0 3.0
   24    29    33    35   0.01700  1.0 1.0
   24    29    33    35  -0.23550 -1.0 2.0
   24    29    33    35   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    39    40   0.15000  1.0 3.0
   29    33    39    41   0.56750  1.0 1.0
   29    33    39    41  -0.07550 -1.0 2.0
   29    33    39    41   0.20000  1.0 3.0
   29    33    39    44   0.56750  1.0 1.0
   29    33    39    44  -0.07550 -1.0 2.0
   29    33    39    44   0.20000  1.0 3.0
   33    39    41    42   0.41150 -1.0 2.0
   33    39    41    43   0.41150 -1.0 2.0
   33    39    44    45   0.17350  1.0 3.0
   33    39    44    46   0.17350  1.0 3.0
   33    39    44    47   0.17350  1.0 3.0
   34    33    39    40   0.22100  1.0 3.0
   34    33    39    41  -1.63500  1.0 1.0
   34    33    39    41  -0.00300 -1.0 2.0
   34    33    39    41   0.24800  1.0 3.0
   34    33    39    44   0.56750  1.0 1.0
   34    33    39    44  -0.07550 -1.0 2.0
   34    33    39    44   0.20000  1.0 3.0
   35    33    39    40   0.22100  1.0 3.0
   35    33    39    41  -1.63500  1.0 1.0
   35    33    39    41  -0.00300 -1.0 2.0
   35    33    39    41   0.24800  1.0 3.0
   35    33    39    44   0.56750  1.0 1.0
   35    33    39    44  -0.07550 -1.0 2.0
   35    33    39    44   0.20000  1.0 3.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    43   0.00000  1.0 1.0
   40    39    44    45   0.13050  1.0 3.0
   40    39    44    46   0.13050  1.0 3.0
   40    39    44    47   0.13050  1.0 3.0
   41    39    44    45   0.17350  1.0 3.0
   41    39    44    46   0.17350  1.0 3.0
   41    39    44    47   0.17350  1.0 3.0
   44    39    41    42   0.30150 -1.0 2.0
   44    39    41    43   0.30150 -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
   37    30    36    38  10.50000 -1.0 2.0
   42    39    41    43  10.50000 -1.0 2.0
END
