* LIGAND DATABASE FILE (OPLS2005)
*
001      51    50     83    124     244
    1     0 S   NP   _N1_     1    28.93559    96.29179   -26.07645
    2     1 S   H    _HN1     2     1.02947    68.04680    13.93131
    3     1 S   H    _H1_     3     1.02827    39.10062  -162.34158
    4     1 S   H    _H2_     4     1.02793   122.63490   -84.44231
    5     1 S   CT   _CA1     5     1.50114   122.73844   114.76949
    6     5 S   HC   _HA1     6     1.09573   105.17288   101.23883
    7     5 S   CO3  _C1_     7     1.53768   112.52885   -18.99594
    8     7 S   O2Z  _O11     8     1.26373   115.00214   -41.44050
    9     7 S   O2Z  _O12     9     1.26240   114.94532   137.68778
   10     5 S   CT   _CB1    10     1.53072   107.42528  -140.75264
   11    10 S   HC   HB11    11     1.09840   109.33657   -49.41146
   12    10 S   HC   HB12    12     1.09811   110.46464    67.18889
   13    10 S   CT   _CG1    13     1.53017   112.63409  -170.35545
   14    13 S   HC   HG11    14     1.09568   110.73167   -67.31716
   15    13 S   HC   HG12    15     1.09672   109.69088    51.92814
   16    13 S   C    _CD1    16     1.51803   112.04440   172.43294
   17    16 S   O    _OE1    17     1.22747   123.20662    12.25993
   18    16 S   N    _N2_    18     1.38657   111.80555  -167.83901
   19    18 S   H    _HN2    19     1.01581   118.96301     1.26841
   20    18 S   CT1  _CA2    20     1.46229   123.37267   176.16171
   21    20 S   HC   _HA2    21     1.09740   109.29588     6.38476
   22    20 S   C    _C2_    22     1.53671   108.72094  -109.02429
   23    22 S   O    _O2_    23     1.23065   122.27471  -148.75030
   24    20 S   CT   _CB2    32     1.53269   111.65376   128.41490
   25    24 S   HC   HB21    33     1.09624   110.19582    56.32547
   26    24 S   HC   HB22    34     1.09557   110.16749   175.17680
   27    22 S   N    _N3_    24     1.38319   113.82137    38.74177
   28    27 S   H    _HN3    25     1.01548   119.63648    -3.12756
   29    24 S   S    _SG2    35     1.82325   111.68448   -64.82656
   30    27 S   CT   _CA3    26     1.45287   123.29566   177.24082
   31    30 S   HC   HA31    27     1.09546   107.50701   -65.05531
   32    30 S   HC   HA32    28     1.09554   108.01170    51.41642
   33    29 S   CO4  _C10    36     1.76400   100.19344  -179.42393
   34    33 S   O    _O34    37     1.22139   122.59701    -2.28782
   35    30 S   CO3  _C3_    29     1.52980   114.01234   173.41882
   36    35 S   O2Z  _O31    30     1.26387   116.06325    -0.46814
   37    35 S   O2Z  _O32    31     1.26422   114.42447   179.58978
   38    33 S   CM   _C4_    38     1.48788   112.43457   178.07563
   39    38 S   HC   _H15    39     1.08722   116.57499     4.99924
   40    38 S   CM   _C6_    40     1.34129   124.35894  -175.30051
   41    40 S   CM   _C5_    41     1.45045   124.68004   178.39148
   42    41 S   HC   _H16    42     1.09048   113.82200  -130.23034
   43    40 S   CO3  _C8_    49     1.53759   123.27156     4.73429
   44    43 S   O2Z  _O8_    50     1.26444   115.26689   -99.34803
   45    43 S   O2Z  _O10    51     1.26578   114.92140    81.60737
   46    41 S   CM   _C7_    43     1.34046   129.04809    49.40425
   47    46 S   CO3  _C9_    44     1.55399   126.83256     2.47836
   48    47 S   O2Z  _O9_    45     1.26792   113.71128  -149.22449
   49    47 S   O2Z  _O33    46     1.26139   116.91812    33.02986
   50    46 S   OH   _O13    47     1.39047   118.60232  -177.20327
   51    50 S   HO   _H17    48     0.97535   106.18811   173.78789
  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
   6   3   2   1   1   8   3   8  10   4   3   1   1   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    40  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43  
   38    39    40  
   36    37  
   37  
    0  
   39    40    41    42    46    43    44    45  
   40    41    43  
   41    42    46    47    50    43    44    45  
   42    46    47    48    49    50    51    43    44    45  
   46    47    50    43  
   44    45    46  
   45  
    0  
   47    48    49    50    51  
   48    49    50    51  
   49    50  
   50  
   51  
    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   0.482400   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   0.0760  -0.115000   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  -0.310300   2.0020   1.7750   0.023028004  -0.852763146
   41   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   42   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   43   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   46   3.5500   0.0760  -0.261500   2.0020   1.7750   0.023028004  -0.852763146
   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
   50   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   51   0.5000   0.0300   0.355200   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   320.000  1.462
   38    39   340.000  1.080
   38    40   549.000  1.340
   40    41   380.000  1.444
   40    43   230.000  1.545
   41    42   340.000  1.080
   41    46   549.000  1.340
   46    47   230.000  1.545
   46    50   510.000  1.338
   47    48   656.000  1.250
   47    49   656.000  1.250
   50    51   553.000  0.945
   43    44   656.000  1.250
   43    45   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    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    65.00000  119.00000
   33    38    39    40.00000  117.72500
   33    38    40    65.00000  118.96000
   38    33    34    80.00000  123.72100
   38    40    41    70.00000  123.01800
   38    40    43    55.00000  124.75400
   40    38    39    35.00000  120.00000
   40    41    42    35.00000  120.00000
   40    41    46    70.00000  123.01800
   40    43    44    85.00000  113.83300
   40    43    45    85.00000  113.83300
   41    46    47    55.00000  124.75400
   41    46    50    80.00000  121.38400
   46    41    42    35.00000  120.00000
   46    47    48    85.00000  113.83300
   46    47    49    85.00000  113.83300
   46    50    51    70.00000  107.45700
   49    47    48    80.00000  126.00000
   50    46    47    80.00000  119.00000
   43    40    41    55.00000  124.75400
   45    43    44    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   0.00000  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   0.92800 -1.0 2.0
   29    33    38    40   0.50400  1.0 1.0
   29    33    38    40   1.60000 -1.0 2.0
   29    33    38    40  -0.01800  1.0 3.0
   33    38    40    41   7.00000 -1.0 2.0
   33    38    40    43   7.00000 -1.0 2.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   1.00000 -1.0 2.0
   38    40    41    42  -0.18600  1.0 3.0
   38    40    41    46   0.28850  1.0 1.0
   38    40    41    46   2.61350 -1.0 2.0
   38    40    41    46   0.78400  1.0 3.0
   38    40    43    44  -0.04000 -1.0 2.0
   38    40    43    44  -0.29050  1.0 3.0
   38    40    43    45  -0.04000 -1.0 2.0
   38    40    43    45  -0.29050  1.0 3.0
   39    38    40    41   7.00000 -1.0 2.0
   39    38    40    43   7.00000 -1.0 2.0
   40    41    46    47   7.00000 -1.0 2.0
   40    41    46    50   7.00000 -1.0 2.0
   41    40    43    44  -0.04000 -1.0 2.0
   41    40    43    44  -0.29050  1.0 3.0
   41    40    43    45  -0.04000 -1.0 2.0
   41    40    43    45  -0.29050  1.0 3.0
   41    46    47    48  -0.04000 -1.0 2.0
   41    46    47    48  -0.29050  1.0 3.0
   41    46    47    49  -0.04000 -1.0 2.0
   41    46    47    49  -0.29050  1.0 3.0
   41    46    50    51  -0.66100  1.0 1.0
   41    46    50    51   1.20850 -1.0 2.0
   41    46    50    51  -0.36000  1.0 3.0
   42    41    46    47   7.00000 -1.0 2.0
   42    41    46    50   7.00000 -1.0 2.0
   47    46    50    51   2.00000 -1.0 2.0
   50    46    47    48   1.68800 -1.0 2.0
   50    46    47    49   1.68800 -1.0 2.0
   43    40    41    42   0.00000  1.0 1.0
   43    40    41    46  -0.18600  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
   29    38    33    34  10.50000 -1.0 2.0
   33    39    38    40  15.00000 -1.0 2.0
   41    43    40    38  15.00000 -1.0 2.0
   40    42    41    46  15.00000 -1.0 2.0
   47    50    46    41  15.00000 -1.0 2.0
   48    46    47    49  10.50000 -1.0 2.0
   44    40    43    45  10.50000 -1.0 2.0
END
