* LIGAND DATABASE FILE (OPLS2005)
*
001      48    47     79    117     231
    1     0 S   NP   _N1_     1    28.09247    94.94590   -22.97976
    2     1 S   H    _HN1     2     1.02957    87.13505     4.27210
    3     1 S   H    _H1_     3     1.02836    25.18910   147.08765
    4     1 S   H    _H2_     4     1.02778   100.86265  -103.84641
    5     1 S   CT   _CA1     5     1.50129   133.90479   120.14085
    6     5 S   HC   _HA1     6     1.09576   105.21531    71.11548
    7     5 S   CO3  _C1_     7     1.53779   112.32060   -49.06964
    8     7 S   O2Z  _O11     8     1.26364   115.00321   -45.01892
    9     7 S   O2Z  _O12     9     1.26232   114.92234   134.04117
   10     5 S   CT   _CB1    10     1.53091   107.41690  -171.00505
   11    10 S   HC   HB11    11     1.09829   109.31663   -50.62311
   12    10 S   HC   HB12    12     1.09816   110.43873    65.91903
   13    10 S   CT   _CG1    13     1.53029   112.68374  -171.69045
   14    13 S   HC   HG11    14     1.09594   110.50330   -64.49810
   15    13 S   HC   HG12    15     1.09657   109.91428    54.71126
   16    13 S   C    _CD1    16     1.51846   112.26851   175.06771
   17    16 S   O    _OE1    17     1.22761   123.26006     0.87559
   18    16 S   N    _N2_    18     1.38533   111.75391  -179.11089
   19    18 S   H    _HN2    19     1.01574   119.12615     4.08178
   20    18 S   CT1  _CA2    20     1.45885   122.89812   177.93550
   21    20 S   HC   _HA2    21     1.09732   108.86397    24.68653
   22    20 S   C    _C2_    22     1.52915   106.85461   -92.30988
   23    22 S   O    _O2_    23     1.22995   123.01836   -28.41914
   24    20 S   CT   _CB2    32     1.53167   112.21896   147.82405
   25    24 S   HC   HB21    33     1.09651   110.10495    54.47713
   26    24 S   HC   HB22    34     1.09533   110.01522   173.15530
   27    22 S   N    _N3_    24     1.38506   112.64305   153.98534
   28    27 S   H    _HN3    25     1.01659   120.35665    -0.92493
   29    24 S   S    _SG2    35     1.82287   110.91887   -66.44847
   30    27 S   CT   _CA3    26     1.45357   122.40254   178.90175
   31    30 S   HC   HA31    27     1.09565   107.55212   -61.67778
   32    30 S   HC   HA32    28     1.09571   107.83948    54.61708
   33    29 S   CM   _C5_    36     1.74677   101.23676   170.79184
   34    30 S   CO3  _C3_    29     1.52878   114.43644   176.60223
   35    34 S   O2Z  _O31    30     1.26322   116.11143    -0.01978
   36    34 S   O2Z  _O32    31     1.26456   114.39111  -179.97202
   37    33 S   CM   _C4_    37     1.34707   119.50598  -141.34458
   38    37 S   HC   _H3_    38     1.09201   118.98466     1.76136
   39    33 S   CO3  _C6_    46     1.54225   119.30229    39.24518
   40    39 S   O2Z  _O34    47     1.26534   115.51098  -106.81305
   41    39 S   O2Z  _O33    48     1.26545   115.06778    70.05362
   42    37 S   CMA  _C7_    39     1.46551   127.65747  -178.48729
   43    42 S   OM   _O37    40     1.26411   108.92497  -104.25145
   44    42 S   CM   _C8_    41     1.35256   119.50368    76.86314
   45    44 S   Cl   Cl1_    42     1.74566   121.15493  -179.90309
   46    44 S   CO3  _C9_    43     1.54804   125.49065     3.36267
   47    46 S   O2Z  _O36    44     1.26612   115.55297    56.71123
   48    46 S   O2Z  _O35    45     1.26596   115.25228  -125.80965
  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
   8   2   1   1   9   4   3   1   1   6   3   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    42    39    40    41  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    42    43    44    39    40    41  
   35    36  
   36  
    0  
   38    42    43    44    45    46    39    40    41  
   42    43    44    39  
   40    41    42  
   41  
    0  
   43    44    45    46    47    48  
   44    45    46  
   45    46    47    48  
   46    47    48  
   47    48  
   48  
    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  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   40   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   42   3.5500   0.0760   0.976300   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   44   3.5500   0.0760  -0.481200   2.0020   1.7750   0.023028004  -0.852763146
   45   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   46   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   47   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   48   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    39   230.000  1.545
   37    38   340.000  1.080
   37    42   465.000  1.376
   42    43   745.000  1.250
   42    44   465.000  1.376
   44    45   300.000  1.725
   44    46   230.000  1.545
   46    47   656.000  1.250
   46    48   656.000  1.250
   39    40   656.000  1.250
   39    41   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    39    80.00000  108.38000
   33    37    38    35.00000  120.00000
   33    37    42    70.00000  117.34000
   33    39    40    85.00000  113.83300
   33    39    41    85.00000  113.83300
   37    42    43    65.00000  137.10300
   37    42    44    70.00000  123.01800
   42    37    38    40.00000  120.50800
   42    44    45    60.00000  123.80000
   42    44    46    55.00000  124.75400
   44    42    43    65.00000  137.10300
   44    46    47    85.00000  113.83300
   44    46    48    85.00000  113.83300
   46    44    45    70.00000  115.46000
   48    46    47    80.00000  126.00000
   39    33    37    55.00000  124.75400
   41    39    40    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    39   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    42   7.00000 -1.0 2.0
   29    33    39    40   1.68800 -1.0 2.0
   29    33    39    41   1.68800 -1.0 2.0
   33    37    42    43   7.00000 -1.0 2.0
   33    37    42    44   7.00000 -1.0 2.0
   37    33    39    40  -0.04000 -1.0 2.0
   37    33    39    40  -0.29050  1.0 3.0
   37    33    39    41  -0.04000 -1.0 2.0
   37    33    39    41  -0.29050  1.0 3.0
   37    42    44    45   7.00000 -1.0 2.0
   37    42    44    46   7.00000 -1.0 2.0
   38    37    42    43   7.00000 -1.0 2.0
   38    37    42    44   7.00000 -1.0 2.0
   42    44    46    47  -0.04000 -1.0 2.0
   42    44    46    47  -0.29050  1.0 3.0
   42    44    46    48  -0.04000 -1.0 2.0
   42    44    46    48  -0.29050  1.0 3.0
   43    42    44    45   7.00000 -1.0 2.0
   43    42    44    46   7.00000 -1.0 2.0
   45    44    46    47   1.68800 -1.0 2.0
   45    44    46    48   1.68800 -1.0 2.0
   39    33    37    38   7.00000 -1.0 2.0
   39    33    37    42   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    39    33    37  15.00000 -1.0 2.0
   42    38    37    33  15.00000 -1.0 2.0
   37    43    42    44  15.00000 -1.0 2.0
   46    45    44    42  15.00000 -1.0 2.0
   47    44    46    48  10.50000 -1.0 2.0
   40    33    39    41  10.50000 -1.0 2.0
END
