* LIGAND DATABASE FILE (OPLS2005)
*
001      49    48     82    121     240
    1     0 S   NP   _N1_     1    28.21912    96.15046   -22.07451
    2     1 S   H    _HN1     2     1.02955    79.55247   -18.04294
    3     1 S   H    _H1_     3     1.02835    33.25261   127.67018
    4     1 S   H    _H2_     4     1.02776   100.08939  -125.02023
    5     1 S   CT   _CA1     5     1.50163   139.81762    91.27494
    6     5 S   HC   _HA1     6     1.09575   105.19219    79.67035
    7     5 S   CO3  _C1_     7     1.53766   112.20773   -40.48771
    8     7 S   O2Z  _O11     8     1.26372   114.99552   -46.29076
    9     7 S   O2Z  _O12     9     1.26217   114.91702   132.54263
   10     5 S   CT   _CB1    10     1.53070   107.38540  -162.47223
   11    10 S   HC   HB11    11     1.09836   109.30738   -50.01964
   12    10 S   HC   HB12    12     1.09814   110.45251    66.50255
   13    10 S   CT   _CG1    13     1.53065   112.73694  -171.02863
   14    13 S   HC   HG11    14     1.09586   110.59008   -65.26153
   15    13 S   HC   HG12    15     1.09656   109.86419    53.99223
   16    13 S   C    _CD1    16     1.51866   112.06806   174.36647
   17    16 S   O    _OE1    17     1.22796   123.17545     5.09570
   18    16 S   N    _N2_    18     1.38504   111.93036  -174.93728
   19    18 S   H    _HN2    19     1.01607   119.34767     2.42664
   20    18 S   CT1  _CA2    20     1.45919   122.74007   178.26494
   21    20 S   HC   _HA2    21     1.09744   108.62161    29.42191
   22    20 S   C    _C2_    22     1.52969   107.00645   -87.57707
   23    22 S   O    _O2_    23     1.23002   123.07880   -28.83012
   24    20 S   CT   _CB2    32     1.53139   112.29873   152.48144
   25    24 S   HC   HB21    33     1.09583   109.97909    54.76800
   26    24 S   HC   HB22    34     1.09455   110.09869   173.88189
   27    22 S   N    _N3_    24     1.38546   112.61638   153.25833
   28    27 S   H    _HN3    25     1.01651   120.27531    -0.07913
   29    24 S   S    _SG2    35     1.82551   110.83551   -65.97421
   30    27 S   CT   _CA3    26     1.45347   122.42548   178.92480
   31    30 S   HC   HA31    27     1.09563   107.39103   -65.60567
   32    30 S   HC   HA32    28     1.09573   108.01515    50.69346
   33    29 S   CT   _C4_    36     1.85405    99.63236   169.68090
   34    33 S   HC   _H3_    37     1.09463   103.84163   -45.07816
   35    30 S   CO3  _C3_    29     1.52884   114.49368   172.80663
   36    35 S   O2Z  _O31    30     1.26319   116.17000    -0.42750
   37    35 S   O2Z  _O32    31     1.26472   114.37558   179.69610
   38    33 S   CMA  _C5_    38     1.56279   109.71325  -160.34797
   39    38 S   OM   _O35    39     1.26863   112.70965   -76.69440
   40    33 S   CM   _C8_    45     1.51566   112.69459    68.62143
   41    40 S   Cl   Cl2_    46     1.72904   121.18064    46.85896
   42    38 S   CM   _C6_    40     1.35718   118.56467   103.01921
   43    42 S   Cl   Cl1_    41     1.74589   121.71811   179.71469
   44    40 S   CMA  _C9_    47     1.51676   121.84193  -126.12838
   45    44 S   OM   _O36    48     1.26333   120.68095  -111.86494
   46    44 S   OM   _O37    49     1.26355   120.73056    68.59784
   47    42 S   CO3  _C7_    42     1.54264   125.75381    -2.29473
   48    47 S   O2Z  _O34    43     1.26525   115.20339   109.31693
   49    47 S   O2Z  _O33    44     1.26581   115.29575   -72.42363
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   8   5   4   3
  11   6   2   1   1   9   4   5   3   4   3   2   1   1   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    40    41    44  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    47    40    41    44    45    46  
   38    39    42    40    41    44  
   36    37  
   37  
    0  
   39    42    43    47    48    49    40    41    44  
   42    43    47    40  
   41    44    45    46    42  
   44    45    46  
   43    47    48    49  
   47    48    49  
   45    46  
   46  
    0  
   48    49  
   49  
    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  -0.335000   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   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   39   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   40   3.5500   0.0760  -0.481200   2.0020   1.7750   0.023028004  -0.852763146
   41   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   42   3.5500   0.0760  -0.481200   2.0020   1.7750   0.023028004  -0.852763146
   43   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   44   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
   45   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   46   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   47   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   49   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   270.000  1.512
   33    40   317.000  1.510
   38    39   745.000  1.250
   38    42   465.000  1.376
   42    43   300.000  1.725
   42    47   230.000  1.545
   47    48   656.000  1.250
   47    49   656.000  1.250
   40    41   300.000  1.725
   40    44   465.000  1.376
   44    45   745.000  1.250
   44    46   745.000  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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    40    75.00000  112.20000
   33    38    39    85.00000  112.85300
   33    38    42    65.00000  122.18000
   33    40    41    75.00000  111.02000
   33    40    44    70.00000  124.00000
   38    33    34    45.00000  110.52000
   38    42    43    60.00000  123.80000
   38    42    47    55.00000  124.75400
   42    38    39    65.00000  137.10300
   42    47    48    85.00000  113.83300
   42    47    49    85.00000  113.83300
   47    42    43    70.00000  115.46000
   49    47    48    80.00000  126.00000
   40    33    34    35.00000  109.50000
   40    33    38    70.00000  110.12100
   40    44    45    65.00000  137.10300
   40    44    46    65.00000  137.10300
   44    40    41    60.00000  123.80000
   46    44    45    65.00000  121.00000
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   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   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    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    40  -0.62250  1.0 1.0
   24    29    33    40  -0.38450 -1.0 2.0
   24    29    33    40   0.81900  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.09700  1.0 1.0
   29    33    38    39   0.15600 -1.0 2.0
   29    33    38    39  -0.50800  1.0 3.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.09700  1.0 1.0
   29    33    40    41   0.15600 -1.0 2.0
   29    33    40    41  -0.50800  1.0 3.0
   29    33    40    44   0.42700  1.0 1.0
   29    33    40    44  -0.70350 -1.0 2.0
   29    33    40    44  -0.43150  1.0 3.0
   33    38    42    43   7.00000 -1.0 2.0
   33    38    42    47   7.00000 -1.0 2.0
   33    40    44    45   7.00000 -1.0 2.0
   33    40    44    46   7.00000 -1.0 2.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.00000  1.0 1.0
   34    33    40    44   0.00000  1.0 1.0
   38    33    40    41   0.09700  1.0 1.0
   38    33    40    41   0.15600 -1.0 2.0
   38    33    40    41  -0.50800  1.0 3.0
   38    33    40    44  -0.28300  1.0 1.0
   38    33    40    44   0.26700 -1.0 2.0
   38    33    40    44  -0.63300  1.0 3.0
   38    42    47    48  -0.04000 -1.0 2.0
   38    42    47    48  -0.29050  1.0 3.0
   38    42    47    49  -0.04000 -1.0 2.0
   38    42    47    49  -0.29050  1.0 3.0
   39    38    42    43   7.00000 -1.0 2.0
   39    38    42    47   7.00000 -1.0 2.0
   43    42    47    48   1.68800 -1.0 2.0
   43    42    47    49   1.68800 -1.0 2.0
   40    33    38    39   0.09700  1.0 1.0
   40    33    38    39   0.15600 -1.0 2.0
   40    33    38    39  -0.50800  1.0 3.0
   40    33    38    42  -0.28300  1.0 1.0
   40    33    38    42   0.26700 -1.0 2.0
   40    33    38    42  -0.63300  1.0 3.0
   41    40    44    45   7.00000 -1.0 2.0
   41    40    44    46   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
   36    30    35    37  10.50000 -1.0 2.0
   33    39    38    42  15.00000 -1.0 2.0
   47    43    42    38  15.00000 -1.0 2.0
   48    42    47    49  10.50000 -1.0 2.0
   33    41    40    44  15.00000 -1.0 2.0
   45    46    44    40  15.00000 -1.0 2.0
END
