* LIGAND DATABASE FILE (OPLS2005)
*
001      47    47     80    121     231
    1     0 S   NP   _N1_     1    28.80683    94.30075   -21.27506
    2     1 S   H    _HN1     2     1.02961    91.83447    21.57218
    3     1 S   H    _H1_     3     1.02841    29.88645   143.74732
    4     1 S   H    _H2_     4     1.02780    89.33395   -86.73785
    5     1 S   CT   _CA1     5     1.50100   140.59080   147.65208
    6     5 S   HC   _HA1     6     1.09566   105.28510    57.11284
    7     5 S   CO3  _C1_     7     1.53824   112.35870   -63.27364
    8     7 S   O2Z  _O11     8     1.26359   114.97519   -44.23042
    9     7 S   O2Z  _O12     9     1.26230   114.92859   135.03288
   10     5 S   CT   _CB1    10     1.53094   107.46601   175.17773
   11    10 S   HC   HB11    11     1.09821   109.52863   -49.73985
   12    10 S   HC   HB12    12     1.09825   110.33961    66.87426
   13    10 S   CT   _CG1    13     1.52997   112.59936  -170.79835
   14    13 S   HC   HG11    14     1.09590   110.42940   -60.55078
   15    13 S   HC   HG12    15     1.09636   110.05790    58.65776
   16    13 S   C    _CD1    16     1.51788   112.26112   179.11177
   17    16 S   O    _OE1    17     1.22713   123.26396    -5.24800
   18    16 S   N    _N2_    18     1.38578   111.58476   174.72786
   19    18 S   H    _HN2    19     1.01589   119.05183     1.93047
   20    18 S   CT1  _CA2    20     1.46303   123.49039  -177.28113
   21    20 S   HC   _HA2    21     1.09729   109.40663   -11.28449
   22    20 S   C    _C2_    22     1.53417   108.52670  -127.03766
   23    22 S   O    _O2_    23     1.23008   122.23812  -147.34206
   24    20 S   CT   _CB2    32     1.53393   110.97032   110.69196
   25    24 S   HC   HB21    33     1.09672   109.47143    55.16663
   26    24 S   HC   HB22    34     1.09528   110.95668   173.56416
   27    22 S   N    _N3_    24     1.38516   113.39244    40.17835
   28    27 S   H    _HN3    25     1.01522   118.87496    -0.83322
   29    24 S   S    _SG2    35     1.82682   111.42089   -66.75080
   30    27 S   CT   _CA3    26     1.45462   123.58291   175.07272
   31    30 S   HC   HA31    27     1.09514   109.38928    21.09411
   32    30 S   HC   HA32    28     1.09500   107.07380   138.12870
   33    29 S   CM   _C8_    36     1.73536    99.81200   147.49859
   34    30 S   CO3  _C3_    29     1.52926   113.05345  -102.49076
   35    34 S   O2Z  _O31    30     1.26409   115.39333   -44.19538
   36    34 S   O2Z  _O32    31     1.26354   114.99232   136.73233
   37    33 S   CM   _C6_    37     1.34256   124.23298  -107.02520
   38    33 S   CO3  _C9_    45     1.53346   118.62551    73.39271
   39    38 S   O2Z  _O7_    46     1.26455   115.09962    84.48136
   40    38 S   O2Z  _O9_    47     1.26485   115.08652   -95.21141
   41    37 S   CM   _C4_    38     1.42815   128.39101     0.64041
   42    41 S   HC   _H13    39     1.07873   125.78339    -0.54321
   43    41 S   CM   _C5_    40     1.32283   108.84335   179.30226
   44    43 S   Cl   CL12    41     1.68372   128.92628  -179.79826
   45    43 S   CO4  _C7_    42     1.46262   106.83122     0.16786
   46    45 S   O    _O8_    43     1.22013   125.57511   179.96044
   47    37 S   OS   _O10    44     1.39803   122.44783  -179.83807
  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   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   44   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   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   300.000  1.725
   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    75.00000  121.50000
   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    70.00000  120.00000
   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  -0.52200  1.0 1.0
   44    43    45    46   0.82950 -1.0 2.0
   44    43    45    47   1.50000 -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
    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
   36    30    34    35  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
