REMARK  Name = BDB023226
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.434   2.010   2.188  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.017   1.684   3.032  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.124   1.831   0.918  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.464   2.147  -0.105  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.437   1.215   0.947  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -2.008   0.883  -0.257  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -3.221   0.325  -0.004  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -3.454   0.286   1.360  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -4.663  -0.265   1.797  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -5.588  -0.748   0.865  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -5.332  -0.686  -0.514  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -4.945  -0.338   3.105  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -4.115  -0.146  -0.966  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -2.306   0.861   1.969  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -6.273  -1.192  -1.439  0.00  0.00    -0.324 N 
ATOM     16  C   LIG    1       -6.426  -0.807  -2.816  0.00  0.00    +0.143 C 
ATOM     17  C   LIG    1       -7.803  -1.490  -2.777  0.00  0.00    +0.200 C 
ATOM     18  F   LIG    1       -8.819  -0.838  -3.389  0.00  0.00    -0.242 F 
ATOM     19  C   LIG    1       -7.693  -1.316  -1.254  0.00  0.00    +0.143 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  20
ATOM     20  S   LIG    1        1.868   2.784   2.485  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1        1.867   4.068   1.822  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1        2.048   2.693   3.920  0.00  0.00    -0.150 OA
BRANCH  20  26
ATOM     23  C   LIG    1        5.050   0.088   0.582  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        4.530   1.191  -0.116  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        3.553   2.012   0.454  0.00  0.00    +0.029 A 
ATOM     26  C   LIG    1        3.078   1.727   1.734  0.00  0.00    +0.109 A 
ATOM     27  C   LIG    1        3.597   0.650   2.457  0.00  0.00    +0.029 A 
ATOM     28  C   LIG    1        4.576  -0.166   1.879  0.00  0.00    +0.012 A 
BRANCH  23  33
ATOM     29  C   LIG    1        8.534  -1.029  -2.743  0.00  0.00    +0.073 C 
ATOM     30  C   LIG    1        7.627  -1.194  -1.575  0.00  0.00    +0.076 A 
ATOM     31  S   LIG    1        7.662  -2.643  -0.654  0.00  0.00    -0.080 S 
ATOM     32  C   LIG    1        6.431  -2.011   0.359  0.00  0.00    +0.075 A 
ATOM     33  C   LIG    1        6.073  -0.742  -0.054  0.00  0.00    +0.078 A 
ATOM     34  N   LIG    1        6.762  -0.289  -1.172  0.00  0.00    -0.244 NA
ENDBRANCH  23  33
ENDBRANCH  20  26
ENDBRANCH   1  20
TORSDOF 5