* LIGAND DATABASE FILE (OPLS2005)
*
001      49    48     82    121     240
    1     0 S   NP   _N1_     1    28.22791    96.10298   -22.04163
    2     1 S   H    _HN1     2     1.02956    79.75956   -13.70139
    3     1 S   H    _H1_     3     1.02835    33.57990   130.53696
    4     1 S   H    _H2_     4     1.02777    99.16746  -120.83553
    5     1 S   CT   _CA1     5     1.50156   140.58020    96.03658
    6     5 S   HC   _HA1     6     1.09574   105.20065    78.83471
    7     5 S   CO3  _C1_     7     1.53773   112.26450   -41.34933
    8     7 S   O2Z  _O11     8     1.26372   114.99215   -45.18598
    9     7 S   O2Z  _O12     9     1.26220   114.92442   133.73737
   10     5 S   CT   _CB1    10     1.53076   107.39974  -163.26922
   11    10 S   HC   HB11    11     1.09833   109.32778   -50.01919
   12    10 S   HC   HB12    12     1.09815   110.43432    66.51625
   13    10 S   CT   _CG1    13     1.53053   112.72072  -171.04149
   14    13 S   HC   HG11    14     1.09588   110.56895   -64.89348
   15    13 S   HC   HG12    15     1.09656   109.87689    54.35068
   16    13 S   C    _CD1    16     1.51857   112.13698   174.73530
   17    16 S   O    _OE1    17     1.22782   123.20473     3.92241
   18    16 S   N    _N2_    18     1.38516   111.87266  -176.17132
   19    18 S   H    _HN2    19     1.01598   119.26704     3.23204
   20    18 S   CT1  _CA2    20     1.45920   122.78832   178.12821
   21    20 S   HC   _HA2    21     1.09730   108.71257    27.56522
   22    20 S   C    _C2_    22     1.52912   106.78753   -89.54653
   23    22 S   O    _O2_    23     1.23006   122.96905   -30.97602
   24    20 S   CT   _CB2    32     1.53125   112.25460   150.62519
   25    24 S   HC   HB21    33     1.09597   110.04551    54.74191
   26    24 S   HC   HB22    34     1.09493   110.22876   173.81686
   27    22 S   N    _N3_    24     1.38513   112.68520   151.16155
   28    27 S   H    _HN3    25     1.01646   120.32187     0.12354
   29    24 S   S    _SG2    35     1.82696   110.82536   -65.88323
   30    27 S   CT   _CA3    26     1.45369   122.43071   179.09604
   31    30 S   HC   HA31    27     1.09557   107.35593   -67.74676
   32    30 S   HC   HA32    28     1.09575   108.08026    48.57988
   33    29 S   CT   _C6_    36     1.83942    99.28428   169.63454
   34    33 S   HC   _H3_    37     1.09172   107.89912   -44.80867
   35    30 S   CO3  _C3_    29     1.52892   114.47658   170.81697
   36    35 S   O2Z  _O31    30     1.26319   116.15816     2.70841
   37    35 S   O2Z  _O32    31     1.26477   114.38190  -177.19914
   38    33 S   CM   _C4_    38     1.50536   108.79281    75.65677
   39    38 S   HC   _H4_    39     1.09132   117.02461    61.58026
   40    33 S   CM   _C7_    43     1.51154   107.77235  -163.76045
   41    40 S   F    F1__    44     1.35879   117.11603   -76.93960
   42    38 S   CMA  _C5_    40     1.51521   123.71232  -118.94499
   43    42 S   OM   _O33    41     1.26251   119.29497  -178.18652
   44    42 S   OM   _O34    42     1.26161   122.41129     1.96792
   45    40 S   CM   _C8_    45     1.34155   127.20702   104.75457
   46    45 S   HC   _H5_    46     1.08941   117.54031   176.60708
   47    45 S   CO3  _C9_    47     1.52877   125.28896    -2.66594
   48    47 S   O2Z  _O36    48     1.26542   114.15137   136.80622
   49    47 S   O2Z  _O35    49     1.26249   116.36197   -45.91884
  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   8   5   4   3
  11   6   2   1   1   7   4   7   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    40    41    45  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    44    40    41    45    46    47  
   38    39    42    40    41    45  
   36    37  
   37  
    0  
   39    42    43    44    40    41    45  
   42    43    44    40  
   41    45    46    47    48    49    42  
   45    46    47  
   43    44  
   44  
    0  
   46    47    48    49  
   47    48    49  
   48    49  
   49  
    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   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5500   0.0760   0.191400   2.0020   1.7750   0.023028004  -0.852763146
   41   2.9400   0.0610  -0.191400   2.4980   2.2250   0.001000000   0.985400000
   42   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   44   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   45   3.5500   0.0760  -0.425300   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
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   317.000  1.510
   33    40   317.000  1.510
   38    39   340.000  1.080
   38    42   465.000  1.376
   42    43   745.000  1.250
   42    44   745.000  1.250
   40    41   480.000  1.343
   40    45   549.000  1.340
   45    46   340.000  1.080
   45    47   230.000  1.545
   47    48   656.000  1.250
   47    49   656.000  1.250
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  112.20000
   29    33    40    75.00000  112.20000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40    41    75.00000  119.00000
   33    40    45    70.00000  124.00000
   38    33    34    35.00000  109.50000
   38    42    43    65.00000  137.10300
   38    42    44    65.00000  137.10300
   42    38    39    40.00000  120.50800
   44    42    43    65.00000  121.00000
   40    33    34    35.00000  109.50000
   40    33    38    70.00000  110.12100
   40    45    46    35.00000  120.00000
   40    45    47    55.00000  124.75400
   45    40    41    75.00000  119.07600
   45    47    48    85.00000  113.83300
   45    47    49    85.00000  113.83300
   47    45    46    40.00000  118.53000
   49    47    48    80.00000  126.00000
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   0.01700  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  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    40  -0.62250  1.0 1.0
   24    29    33    40  -0.38450 -1.0 2.0
   24    29    33    40   0.81900  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   0.00000  1.0 1.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.09700  1.0 1.0
   29    33    40    41   0.15600 -1.0 2.0
   29    33    40    41  -0.50800  1.0 3.0
   29    33    40    45   0.42700  1.0 1.0
   29    33    40    45  -0.70350 -1.0 2.0
   29    33    40    45  -0.43150  1.0 3.0
   33    38    42    43   7.00000 -1.0 2.0
   33    38    42    44   7.00000 -1.0 2.0
   33    40    45    46   7.00000 -1.0 2.0
   33    40    45    47   7.00000 -1.0 2.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.00000  1.0 1.0
   34    33    40    45   0.00000  1.0 1.0
   38    33    40    41   0.09700  1.0 1.0
   38    33    40    41   0.15600 -1.0 2.0
   38    33    40    41  -0.50800  1.0 3.0
   38    33    40    45  -0.28300  1.0 1.0
   38    33    40    45   0.26700 -1.0 2.0
   38    33    40    45  -0.63300  1.0 3.0
   39    38    42    43   7.00000 -1.0 2.0
   39    38    42    44   7.00000 -1.0 2.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42  -0.28300  1.0 1.0
   40    33    38    42   0.26700 -1.0 2.0
   40    33    38    42  -0.63300  1.0 3.0
   40    45    47    48  -0.04000 -1.0 2.0
   40    45    47    48  -0.29050  1.0 3.0
   40    45    47    49  -0.04000 -1.0 2.0
   40    45    47    49  -0.29050  1.0 3.0
   41    40    45    46   7.00000 -1.0 2.0
   41    40    45    47   7.00000 -1.0 2.0
   46    45    47    48   0.00000  1.0 1.0
   46    45    47    49   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
   36    30    35    37  10.50000 -1.0 2.0
   33    39    38    42  15.00000 -1.0 2.0
   43    44    42    38  15.00000 -1.0 2.0
   33    41    40    45  15.00000 -1.0 2.0
   47    46    45    40  15.00000 -1.0 2.0
   48    45    47    49  10.50000 -1.0 2.0
END
