REMARK  Name = BDB033613
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.966  -0.193  -0.249  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.408  -0.022   0.054  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.834   0.922  -0.860  0.00  0.00    +0.176 A 
ATOM      4  C   LIG    1        2.133   1.403  -0.947  0.00  0.00    +0.096 A 
ATOM      5  C   LIG    1        3.042   0.861  -0.029  0.00  0.00    +0.141 A 
ATOM      6  C   LIG    1        2.659  -0.074   0.953  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1        3.667  -0.593   1.945  0.00  0.00    +0.046 C 
ATOM      8  C   LIG    1        2.984  -1.310   3.100  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1        1.905  -2.219   2.542  0.00  0.00    +0.229 C 
ATOM     10  O   LIG    1        0.876  -1.467   1.890  0.00  0.00    -0.491 OA
ATOM     11  O   LIG    1       -0.214   1.294  -1.641  0.00  0.00    -0.353 OA
ATOM     12  C   LIG    1        1.331  -0.545   0.980  0.00  0.00    +0.141 A 
ATOM     13  N   LIG    1       -1.348   0.600  -1.254  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  14
ATOM     14  N   LIG    1       -1.805  -1.051   0.445  0.00  0.00    -0.196 N 
ATOM     15  H   LIG    1       -1.435  -1.588   1.227  0.00  0.00    +0.175 HD
BRANCH  14  16
ATOM     16  S   LIG    1       -3.370  -1.419   0.001  0.00  0.00    +0.077 S 
ATOM     17  O   LIG    1       -3.341  -1.837  -1.384  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1       -3.857  -2.311   1.036  0.00  0.00    -0.150 OA
BRANCH  16  20
ATOM     19  C   LIG    1       -5.139   0.584  -0.750  0.00  0.00    +0.147 A 
ATOM     20  C   LIG    1       -4.240   0.112   0.205  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -4.000   0.860   1.370  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1       -4.652   2.077   1.569  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1       -5.554   2.545   0.616  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -5.806   1.795  -0.534  0.00  0.00    +0.047 A 
BRANCH  19  26
ATOM     25  C   LIG    1       -4.891   0.390  -3.031  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1       -5.480  -0.154  -1.848  0.00  0.00    -0.493 OA
ENDBRANCH  19  26
ENDBRANCH  16  20
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   5  27
ATOM     27  O   LIG    1        4.340   1.321  -0.052  0.00  0.00    -0.432 OA
BRANCH  27  28
ATOM     28  C   LIG    1        5.226   0.854  -0.942  0.00  0.00    +0.262 A 
ATOM     29  S   LIG    1        4.980  -0.465  -2.026  0.00  0.00    -0.037 S 
ATOM     30  C   LIG    1        6.568  -0.260  -2.631  0.00  0.00    +0.070 A 
ATOM     31  C   LIG    1        7.182   0.782  -1.972  0.00  0.00    +0.122 A 
ATOM     32  N   LIG    1        6.418   1.409  -1.008  0.00  0.00    -0.214 NA
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 6