* LIGAND DATABASE FILE (OPLS2005)
*
001      47    47     79    116     228
    1     0 S   NP   _N1_     1    28.79979    95.96440   -23.06470
    2     1 S   H    _HN1     2     1.02950    73.74854    17.80100
    3     1 S   H    _H1_     3     1.02829    37.25694   170.48345
    4     1 S   H    _H2_     4     1.02785   103.55198   -87.69751
    5     1 S   CT   _CA1     5     1.50107   139.57573   120.39836
    6     5 S   HC   _HA1     6     1.09573   105.20238    89.00503
    7     5 S   CO3  _C1_     7     1.53786   112.45067   -31.24047
    8     7 S   O2Z  _O11     8     1.26370   115.00617   -42.97378
    9     7 S   O2Z  _O12     9     1.26239   114.94528   136.17307
   10     5 S   CT   _CB1    10     1.53082   107.42775  -153.01518
   11    10 S   HC   HB11    11     1.09832   109.37836   -49.83458
   12    10 S   HC   HB12    12     1.09813   110.44735    66.77370
   13    10 S   CT   _CG1    13     1.52990   112.59731  -170.81667
   14    13 S   HC   HG11    14     1.09582   110.62135   -65.39479
   15    13 S   HC   HG12    15     1.09670   109.79415    53.83144
   16    13 S   C    _CD1    16     1.51800   112.24294   174.28577
   17    16 S   O    _OE1    17     1.22729   123.29949     6.43084
   18    16 S   N    _N2_    18     1.38658   111.66918  -173.67454
   19    18 S   H    _HN2    19     1.01588   118.92731     1.75725
   20    18 S   CT1  _CA2    20     1.46201   123.39135   177.42504
   21    20 S   HC   _HA2    21     1.09736   109.36116     2.20096
   22    20 S   C    _C2_    22     1.53561   108.59820  -113.24756
   23    22 S   O    _O2_    23     1.23055   122.29345  -148.12086
   24    20 S   CT   _CB2    32     1.53315   111.60035   124.22853
   25    24 S   HC   HB21    33     1.09636   110.02419    56.14585
   26    24 S   HC   HB22    34     1.09555   110.04754   175.15192
   27    22 S   N    _N3_    24     1.38330   113.69719    39.34464
   28    27 S   H    _HN3    25     1.01585   119.58574    -3.33842
   29    24 S   S    _SG2    35     1.83075   111.43261   -64.90440
   30    27 S   CT   _CA3    26     1.45288   123.22294   177.12458
   31    30 S   HC   HA31    27     1.09549   107.51212   -64.62688
   32    30 S   HC   HA32    28     1.09556   107.98804    51.81795
   33    29 S   CQ   _C6_    36     1.78537   101.21672   177.60813
   34    30 S   CO3  _C3_    29     1.52962   114.06454   173.81547
   35    34 S   O2Z  _O31    30     1.26380   116.05695    -0.57641
   36    34 S   O2Z  _O32    31     1.26426   114.41632   179.48528
   37    33 S   NB   _N5_    37     1.34047   119.24761     8.11152
   38    37 S   CQ   _C5_    38     1.34112   115.73406   179.74207
   39    38 S   NB   _N4_    39     1.34373   123.53832    -0.04846
   40    38 S   NE   _N7_    45     1.38143   118.22167   179.95577
   41    40 S   H    _H3_    46     1.00959   119.57862   179.94405
   42    40 S   H    _H4_    47     1.00961   119.61846     0.11703
   43    39 S   CQ   _C4_    40     1.34381   116.70777    -0.06561
   44    33 S   NB   _N6_    41     1.34137   115.98013  -172.29327
   45    43 S   NE   _N8_    42     1.38146   118.23174  -179.96574
   46    45 S   H    _H5_    43     1.00955   119.59880     0.02798
   47    45 S   H    _H6_    44     1.00962   119.57632   180.00000
  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
   7   2   1   1   7   7   8   3   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    44    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    44  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    44    45    40  
   35    36  
   36  
    0  
   38    39    43    44    40    41    42  
   39    43    44    45    40    41    42  
   43    44    45    46    47    40    41    42  
   41    42    43  
   42  
    0  
   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  -0.320000   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   0.0700   1.078700   2.5000   1.7750   0.001000000  -0.843144165
   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   3.2800   0.1700  -0.926200   1.8000   1.6000   0.001000000  -0.511443539
   38   3.5500   0.0700   1.126200   2.0020   1.7750   0.001000000  -0.843144165
   39   3.2800   0.1700  -0.926200   1.8000   1.6000   0.001000000  -0.511443539
   40   3.3000   0.1700  -0.920000   1.8650   1.6500   0.051222218  -2.220205820
   41   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   42   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   43   3.5500   0.0700   1.126200   2.0020   1.7750   0.001000000  -0.843144165
   44   3.2800   0.1700  -0.926200   1.8000   1.6000   0.001000000  -0.511443539
   45   3.3000   0.1700  -0.920000   1.8650   1.6500   0.051222218  -2.220205820
   46   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   47   0.5000   0.0300   0.360000   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    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   225.000  1.774
   33    37   502.000  1.324
   33    44   502.000  1.324
   37    38   502.000  1.324
   38    39   502.000  1.324
   38    40   410.000  1.375
   39    43   502.000  1.324
   43    44   502.000  1.324
   43    45   410.000  1.375
   45    46   434.000  1.010
   45    47   434.000  1.010
   40    41   434.000  1.010
   40    42   434.000  1.010
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    80.00000   99.04000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    80.00000  114.04000
   29    33    44    80.00000  114.04000
   33    37    38    85.00000  113.71000
   33    44    43    85.00000  113.71000
   37    38    39    70.00000  129.10000
   37    38    40    85.00000  116.09700
   38    39    43    85.00000  113.71000
   38    40    41    50.00000  113.31100
   38    40    42    50.00000  113.31100
   39    43    44    70.00000  129.10000
   39    43    45    85.00000  116.09700
   43    45    46    50.00000  113.31100
   43    45    47    50.00000  113.31100
   44    33    37    70.00000  129.10000
   45    43    44    85.00000  116.09700
   47    45    46    35.00000  109.00000
   40    38    39    85.00000  116.09700
   42    40    41    35.00000  109.00000
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  -0.35400  1.0 1.0
   20    24    29    33  -0.24450 -1.0 2.0
   20    24    29    33   0.44000  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    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   0.63150 -1.0 2.0
   24    29    33    44   0.63150 -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   3.62500 -1.0 2.0
   29    33    44    43   3.62500 -1.0 2.0
   33    37    38    39   3.62500 -1.0 2.0
   33    37    38    40   3.62500 -1.0 2.0
   37    33    44    43   3.62500 -1.0 2.0
   37    38   -39    43   3.62500 -1.0 2.0
   37    38    40    41   1.75000 -1.0 2.0
   37    38    40    42   1.75000 -1.0 2.0
   38    39    43    44   3.62500 -1.0 2.0
   38    39    43    45   3.62500 -1.0 2.0
   39    38    40    41   1.75000 -1.0 2.0
   39    38    40    42   1.75000 -1.0 2.0
   39    43   -44    33   3.62500 -1.0 2.0
   39    43    45    46   1.75000 -1.0 2.0
   39    43    45    47   1.75000 -1.0 2.0
   44    33   -37    38   3.62500 -1.0 2.0
   44    43    45    46   1.75000 -1.0 2.0
   44    43    45    47   1.75000 -1.0 2.0
   45    43    44    33   3.62500 -1.0 2.0
   40    38    39    43   3.62500 -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
   37    44    33    29   4.00000 -1.0 2.0
   39    40    38    37   4.00000 -1.0 2.0
   44    45    43    39   4.00000 -1.0 2.0
   47    43    45    46   1.00000 -1.0 2.0
   42    38    40    41   1.00000 -1.0 2.0
END
