REMARK  Name = BDB023314
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.026   0.782   1.083  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.090   0.349   0.167  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.222   1.197   1.571  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.341   1.961   2.517  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.337   0.627   0.836  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.600   1.059   1.159  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.482   0.406   0.357  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.808  -0.456  -0.492  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.570  -1.209  -1.391  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.963  -1.078  -1.407  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.622  -0.205  -0.528  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        2.977  -2.056  -2.244  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.867   0.567   0.372  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.430  -0.313  -0.180  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        7.029  -0.078  -0.569  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.978  -1.057  -1.018  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        9.050  -0.211  -0.323  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.890   0.370   0.490  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.441   1.502   1.582  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.671   1.134   2.962  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.455   2.875   1.127  0.00  0.00    -0.150 OA
BRANCH  19  24
ATOM     22  C   LIG    1       -5.827  -0.469   0.516  0.00  0.00    -0.021 A 
ATOM     23  C   LIG    1       -4.837   0.209   1.244  0.00  0.00    +0.040 A 
ATOM     24  C   LIG    1       -3.669   0.657   0.612  0.00  0.00    +0.151 A 
ATOM     25  C   LIG    1       -3.482   0.448  -0.754  0.00  0.00    +0.147 A 
ATOM     26  C   LIG    1       -4.451  -0.239  -1.485  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1       -5.618  -0.683  -0.854  0.00  0.00    +0.012 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -7.029  -1.542   2.370  0.00  0.00    +0.012 C 
ATOM     29  C   LIG    1       -7.070  -0.930   1.175  0.00  0.00    -0.050 C 
ATOM     30  C   LIG    1       -8.371  -0.699   0.457  0.00  0.00    +0.044 C 
ENDBRANCH  22  29
BRANCH  25  31
ATOM     31  O   LIG    1       -2.314   0.823  -1.364  0.00  0.00    -0.493 OA
ATOM     32  C   LIG    1       -2.542   1.910  -2.270  0.00  0.00    +0.277 C 
ENDBRANCH  25  31
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 6