* LIGAND DATABASE FILE (OPLS2005)
*
001      50    50     86    127     246
    1     0 S   NP   _N1_     1    28.83493    95.11935   -24.39899
    2     1 S   H    _HN1     2     1.02949    77.41307    11.41566
    3     1 S   H    _H1_     3     1.02829    30.08619  -178.27808
    4     1 S   H    _H2_     4     1.02792   113.68061   -93.34127
    5     1 S   CT   _CA1     5     1.50118   127.57851   117.63834
    6     5 S   HC   _HA1     6     1.09572   105.17981    88.07548
    7     5 S   CO3  _C1_     7     1.53772   112.46583   -32.16956
    8     7 S   O2Z  _O11     8     1.26376   115.00186   -42.47151
    9     7 S   O2Z  _O12     9     1.26232   114.93834   136.60464
   10     5 S   CT   _CB1    10     1.53065   107.42238  -153.92388
   11    10 S   HC   HB11    11     1.09838   109.36520   -49.33611
   12    10 S   HC   HB12    12     1.09811   110.45571    67.26561
   13    10 S   CT   _CG1    13     1.53016   112.62957  -170.27474
   14    13 S   HC   HG11    14     1.09572   110.71742   -66.54040
   15    13 S   HC   HG12    15     1.09669   109.72374    52.71516
   16    13 S   C    _CD1    16     1.51802   112.04713   173.21138
   17    16 S   O    _OE1    17     1.22748   123.21710    11.02080
   18    16 S   N    _N2_    18     1.38650   111.81241  -169.16762
   19    18 S   H    _HN2    19     1.01592   118.97902     1.38197
   20    18 S   CT1  _CA2    20     1.46207   123.31598   176.68377
   21    20 S   HC   _HA2    21     1.09738   109.31946     4.78422
   22    20 S   C    _C2_    22     1.53606   108.80550  -110.67495
   23    22 S   O    _O2_    23     1.23069   122.23083  -149.24001
   24    20 S   CT   _CB2    32     1.53243   111.62379   126.76986
   25    24 S   HC   HB21    33     1.09633   110.12674    56.80800
   26    24 S   HC   HB22    34     1.09584   110.24432   175.38629
   27    22 S   N    _N3_    24     1.38303   113.80214    38.27613
   28    27 S   H    _HN3    25     1.01565   119.60838    -3.33360
   29    24 S   S    _SG2    35     1.82555   111.58918   -64.57312
   30    27 S   CT   _CA3    26     1.45286   123.27626   177.13967
   31    30 S   HC   HA31    27     1.09548   107.51758   -64.66133
   32    30 S   HC   HA32    28     1.09555   107.99255    51.79892
   33    29 S   CM   _C6_    36     1.71820    99.62007   179.61948
   34    30 S   CO3  _C3_    29     1.52973   114.02782   173.79310
   35    34 S   O2Z  _O31    30     1.26384   116.06052    -0.46897
   36    34 S   O2Z  _O32    31     1.26421   114.42375   179.58931
   37    33 S   CM   _C5_    37     1.33122   125.22952    95.97750
   38    37 S   CO4  _C10    38     1.47025   105.30313   179.79923
   39    38 S   O    _O36    39     1.22107   124.55373   179.83449
   40    37 S   CT   _C4_    47     1.48284   132.90473    -0.41543
   41    40 S   HC   _H3_    48     1.09474   110.31750   120.03547
   42    40 S   HC   _H4_    49     1.09361   112.54225    -0.21850
   43    40 S   HC   _H5_    50     1.09478   110.30643  -120.39223
   44    38 S   OS   _O35    40     1.36720   110.62770    -0.19584
   45    33 S   CM   _C7_    41     1.43510   125.38512   -84.61720
   46    45 S   CM   _C8_    42     1.34127   128.02027    -0.52489
   47    46 S   HC   _H6_    43     1.08977   119.68651    -1.24537
   48    46 S   CO3  _C9_    44     1.53391   124.29346  -179.97202
   49    48 S   O2Z  _O34    45     1.26149   117.13652   -23.20456
   50    48 S   O2Z  _O33    46     1.26629   113.79036   158.12762
  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   7   5   4   3
  12   2   1   1   9   8   3   5   2   1   1   4   5   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    45    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    44    45    46    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    44    45    46    47    48    40    41    42    43  
   35    36  
   36  
    0  
   38    39    44    45    46    40    41    42    43  
   39    44    45    46    40    41    42    43  
   44    45    40  
   41    42    43    44    45  
   42    43  
   43  
    0  
   45    46    47    48  
   46    47    48    49    50  
   47    48    49    50  
   48    49    50  
   49    50  
   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  -0.175000   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   3.5500   0.0760   0.007500   2.0020   1.7750   0.023028004  -0.852763146
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   40   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.8500   0.1400  -0.165000   1.5900   1.4000   0.020110767  -0.896042159
   45   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   46   3.5500   0.0760  -0.425300   2.0020   1.7750   0.023028004  -0.852763146
   47   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   48   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   50   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   240.000  1.763
   33    37   549.000  1.340
   33    45   380.000  1.444
   37    38   320.000  1.462
   37    40   317.000  1.510
   38    39   570.000  1.229
   38    44   214.000  1.327
   44    45   440.000  1.360
   45    46   549.000  1.340
   46    47   340.000  1.080
   46    48   230.000  1.545
   48    49   656.000  1.250
   48    50   656.000  1.250
   40    41   340.000  1.090
   40    42   340.000  1.090
   40    43   340.000  1.090
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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    85.00000  102.41200
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    65.00000  122.11800
   29    33    45    65.00000  122.11800
   33    37    38    65.00000  118.96000
   33    37    40    70.00000  124.00000
   33    45    44    80.00000  120.01400
   33    45    46    70.00000  123.01800
   37    38    39    80.00000  123.72100
   37    38    44    90.00000  111.29400
   37    40    41    35.00000  109.50000
   37    40    42    35.00000  109.50000
   37    40    43    35.00000  109.50000
   38    44    45    90.00000  114.22900
   44    38    39    83.00000  123.40000
   44    45    46    80.00000  120.01400
   45    33    37    70.00000  123.01800
   45    46    47    35.00000  120.00000
   45    46    48    55.00000  124.75400
   46    48    49    85.00000  113.83300
   46    48    50    85.00000  113.83300
   48    46    47    40.00000  118.53000
   50    48    49    80.00000  126.00000
   40    37    38    65.00000  116.34900
   42    40    41    33.00000  107.80000
   43    40    41    33.00000  107.80000
   43    40    42    33.00000  107.80000
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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37   1.00000 -1.0 2.0
   24    29    33    45   1.00000 -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    37    38   7.00000 -1.0 2.0
   29    33    37    40   7.00000 -1.0 2.0
   29    33    45    44   1.08500 -1.0 2.0
   29    33    45    46  -0.18600  1.0 3.0
   33    37    38    39   1.00000 -1.0 2.0
   33    37   -38    44  -0.56150  1.0 1.0
   33    37   -38    44   2.19150 -1.0 2.0
   33    37    40    41   0.00000  1.0 1.0
   33    37    40    42   0.00000  1.0 1.0
   33    37    40    43   0.00000  1.0 1.0
   33    45    46    47   7.00000 -1.0 2.0
   33    45    46    48   7.00000 -1.0 2.0
   37    33   -45    44  -0.51250  1.0 1.0
   37    33   -45    44   1.23350 -1.0 2.0
   37    33    45    46   0.28850  1.0 1.0
   37    33    45    46   2.61350 -1.0 2.0
   37    33    45    46   0.78400  1.0 3.0
   37    38   -44    45   2.00000 -1.0 2.0
   38    37    40    41   0.15000  1.0 3.0
   38    37    40    42   0.15000  1.0 3.0
   38    37    40    43   0.15000  1.0 3.0
   38    44   -45    33  -1.93650  1.0 1.0
   38    44   -45    33   2.17750 -1.0 2.0
   38    44   -45    33  -0.40250  1.0 3.0
   38    44    45    46  -1.93650  1.0 1.0
   38    44    45    46   2.17750 -1.0 2.0
   38    44    45    46  -0.40250  1.0 3.0
   39    38    44    45   3.00000 -1.0 2.0
   44    45    46    47   7.00000 -1.0 2.0
   44    45    46    48   7.00000 -1.0 2.0
   45    33   -37    38   7.00000 -1.0 2.0
   45    33    37    40   7.00000 -1.0 2.0
   45    46    48    49  -0.04000 -1.0 2.0
   45    46    48    49  -0.29050  1.0 3.0
   45    46    48    50  -0.04000 -1.0 2.0
   45    46    48    50  -0.29050  1.0 3.0
   47    46    48    49   0.00000  1.0 1.0
   47    46    48    50   0.00000  1.0 1.0
   40    37    38    39  -0.64400  1.0 1.0
   40    37    38    39   0.26850 -1.0 2.0
   40    37    38    44  -0.15000  1.0 1.0
   40    37    38    44   0.89550 -1.0 2.0
   40    37    38    44  -0.06900  1.0 3.0
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
   35    30    34    36  10.50000 -1.0 2.0
   29    45    33    37   1.10000 -1.0 2.0
   38    40    37    33   1.10000 -1.0 2.0
   37    44    38    39  10.50000 -1.0 2.0
   33    44    45    46   1.10000 -1.0 2.0
   48    47    46    45   1.10000 -1.0 2.0
   49    46    48    50  10.50000 -1.0 2.0
END
