* LIGAND DATABASE FILE (OPLS2005)
*
001      47    47     80    121     231
    1     0 S   NP   _N1_     1    28.91726    94.24284   -20.56970
    2     1 S   H    _HN1     2     1.02843    32.33949   136.69485
    3     1 S   H    _H1_     3     1.02784    84.21849   -85.92545
    4     1 S   H    _H2_     4     1.02960    94.80566    22.02925
    5     1 S   CT   _CA1     5     1.50097   142.10629   154.79873
    6     5 S   HC   _HA1     6     1.09563   105.30816    48.99740
    7     5 S   CO3  _C1_     7     1.53849   112.29681   -71.45564
    8     7 S   O2Z  _O11     8     1.26370   115.02130   -45.28064
    9     7 S   O2Z  _O12     9     1.26221   114.96578   134.01774
   10     5 S   CT   _CB1    10     1.53098   107.46563   167.10485
   11    10 S   HC   HB11    11     1.09819   109.63492   -49.02979
   12    10 S   HC   HB12    12     1.09828   110.29022    67.59437
   13    10 S   CT   _CG1    13     1.53010   112.58511  -170.06847
   14    13 S   HC   HG11    14     1.09565   110.43703   -57.94394
   15    13 S   HC   HG12    15     1.09625   110.11724    61.20661
   16    13 S   C    _CD1    16     1.51794   112.13294  -178.41403
   17    16 S   O    _OE1    17     1.22721   123.20257    -9.71444
   18    16 S   N    _N2_    18     1.38554   111.65054   170.47141
   19    18 S   H    _HN2    19     1.01591   119.07573     1.92030
   20    18 S   CT1  _CA2    20     1.46287   123.48875  -176.85751
   21    20 S   HC   _HA2    21     1.09729   109.41319   -11.66388
   22    20 S   C    _C2_    22     1.53412   108.53628  -127.42842
   23    22 S   O    _O2_    23     1.23011   122.25312  -147.30036
   24    20 S   CT   _CB2    32     1.53425   110.94895   110.31101
   25    24 S   HC   HB21    33     1.09640   109.41991    55.29182
   26    24 S   HC   HB22    34     1.09525   110.91763   173.46109
   27    22 S   N    _N3_    24     1.38524   113.39539    40.25620
   28    27 S   H    _HN3    25     1.01520   118.87889    -0.72739
   29    24 S   S    _SG2    35     1.82714   111.46300   -67.13681
   30    27 S   CT   _CA3    26     1.45451   123.49622   175.02949
   31    30 S   HC   HA31    27     1.09520   109.28220    23.41957
   32    30 S   HC   HA32    28     1.09496   107.10521   140.43588
   33    29 S   CM   _C8_    36     1.73616   100.11791   138.50505
   34    30 S   CO3  _C3_    29     1.52927   113.11084  -100.08899
   35    34 S   O2Z  _O31    30     1.26404   115.41132   -43.98690
   36    34 S   O2Z  _O32    31     1.26356   114.98056   136.95479
   37    33 S   CM   _C7_    37     1.34283   124.22076  -110.70611
   38    33 S   CO3  _C9_    45     1.53456   118.64380    70.17578
   39    38 S   O2Z  _O36    46     1.26491   115.17627   -99.47455
   40    38 S   O2Z  _O35    47     1.26472   115.08253    80.10151
   41    37 S   CM   _C4_    38     1.42671   128.48523     0.64224
   42    41 S   HC   _H3_    39     1.07847   125.78887    -0.74494
   43    41 S   CM   _C5_    40     1.32549   109.69959   179.19936
   44    43 S   HC   _H4_    41     1.07541   128.73312  -179.84677
   45    43 S   CO4  _C6_    42     1.46230   105.48108     0.27554
   46    45 S   O    _O33    43     1.22058   124.25025   179.89532
   47    37 S   OS   _O34    44     1.39511   122.53706  -179.72948
  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
   9   2   1   1  10   4   1   1   6   4   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    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    47    38    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    42    43    45    47    38    39    40  
   35    36  
   36  
    0  
   41    42    43    44    45    46    47    38    39    40  
   39    40    41    47  
   40  
    0  
   42    43    44    45    46    47  
   43    44    45    47  
   44    45    46    47  
   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   3.5500   0.0760  -0.302800   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   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   40   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   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   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   44   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   45   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   47   2.8500   0.1400  -0.165000   1.5900   1.4000   0.020110767  -0.896042159
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    38   230.000  1.545
   37    41   380.000  1.444
   37    47   440.000  1.360
   41    42   340.000  1.080
   41    43   549.000  1.340
   43    44   340.000  1.080
   43    45   320.000  1.462
   45    46   570.000  1.229
   45    47   214.000  1.327
   38    39   656.000  1.250
   38    40   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    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    38    80.00000  108.38000
   33    37    41    70.00000  123.01800
   33    37    47    80.00000  120.01400
   33    38    39    85.00000  113.83300
   33    38    40    85.00000  113.83300
   37    41    42    35.00000  120.00000
   37    41    43    70.00000  123.01800
   37    47    45    90.00000  114.22900
   41    43    44    35.00000  120.00000
   41    43    45    65.00000  118.96000
   43    41    42    35.00000  120.00000
   43    45    46    80.00000  123.72100
   43    45    47    90.00000  111.29400
   45    43    44    40.00000  117.72500
   47    37    41    80.00000  120.01400
   47    45    46    83.00000  123.40000
   38    33    37    55.00000  124.75400
   40    38    39    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    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    38   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    41   7.00000 -1.0 2.0
   29    33    37    47   7.00000 -1.0 2.0
   29    33    38    39   1.68800 -1.0 2.0
   29    33    38    40   1.68800 -1.0 2.0
   33    37    41    42  -0.18600  1.0 3.0
   33    37    41    43   0.28850  1.0 1.0
   33    37    41    43   2.61350 -1.0 2.0
   33    37    41    43   0.78400  1.0 3.0
   33    37    47    45  -1.93650  1.0 1.0
   33    37    47    45   2.17750 -1.0 2.0
   33    37    47    45  -0.40250  1.0 3.0
   37    33    38    39  -0.04000 -1.0 2.0
   37    33    38    39  -0.29050  1.0 3.0
   37    33    38    40  -0.04000 -1.0 2.0
   37    33    38    40  -0.29050  1.0 3.0
   37    41    43    44   7.00000 -1.0 2.0
   37    41   -43    45   7.00000 -1.0 2.0
   41    37   -47    45  -1.93650  1.0 1.0
   41    37   -47    45   2.17750 -1.0 2.0
   41    37   -47    45  -0.40250  1.0 3.0
   41    43    45    46   1.00000 -1.0 2.0
   41    43   -45    47  -0.56150  1.0 1.0
   41    43   -45    47   2.19150 -1.0 2.0
   42    41    43    44   7.00000 -1.0 2.0
   42    41    43    45   7.00000 -1.0 2.0
   43    45   -47    37   2.00000 -1.0 2.0
   44    43    45    46   0.00000  1.0 1.0
   44    43    45    47   1.63100 -1.0 2.0
   46    45    47    37   3.00000 -1.0 2.0
   47    37    41    42   0.00000  1.0 1.0
   47    37   -41    43  -0.51250  1.0 1.0
   47    37   -41    43   1.23350 -1.0 2.0
   38    33    37    41   7.00000 -1.0 2.0
   38    33    37    47   7.00000 -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
   35    30    34    36  10.50000 -1.0 2.0
   29    38    33    37   1.10000 -1.0 2.0
   41    47    37    33   1.10000 -1.0 2.0
   37    42    41    43   1.10000 -1.0 2.0
   45    44    43    41   1.10000 -1.0 2.0
   43    47    45    46  10.50000 -1.0 2.0
   39    33    38    40  10.50000 -1.0 2.0
END
