REMARK  Name = BDB039743
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.259   0.922   2.471  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1       -1.897  -0.034   1.805  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1       -2.669  -1.200   1.627  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1       -2.155  -2.068   1.532  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -0.621  -0.110   1.117  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.286   0.896   1.338  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.389   0.630   0.588  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.213  -0.540  -0.128  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.248  -0.959  -0.972  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        3.417  -0.174  -1.043  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        3.602   1.006  -0.296  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        2.538   1.419   0.530  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -0.079  -1.015   0.216  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        4.760   1.784  -0.386  0.00  0.00    -0.330 N 
ATOM     15  C   LIG    1        5.351   2.298   0.863  0.00  0.00    +0.105 C 
ATOM     16  C   LIG    1        6.410   1.320   1.379  0.00  0.00    +0.019 C 
ATOM     17  C   LIG    1        7.471   1.044   0.315  0.00  0.00    +0.003 C 
ATOM     18  C   LIG    1        6.833   0.591  -0.998  0.00  0.00    +0.019 C 
ATOM     19  C   LIG    1        5.748   1.569  -1.452  0.00  0.00    +0.105 C 
ENDBRANCH  11  14
ENDBRANCH   2   5
BRANCH   3  20
ATOM     20  S   LIG    1       -4.144  -1.459   2.345  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1       -4.744  -0.260   2.876  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -3.922  -2.625   3.180  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -5.185  -1.995   0.992  0.00  0.00    +0.116 A 
ATOM     24  C   LIG    1       -5.221  -1.341  -0.257  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1       -6.077  -1.876  -1.244  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1       -6.860  -3.008  -1.006  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -6.809  -3.639   0.230  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -5.976  -3.136   1.227  0.00  0.00    +0.029 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -4.433  -0.152  -0.611  0.00  0.00    -0.016 A 
ATOM     30  C   LIG    1       -4.690   1.096  -0.026  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -3.925   2.215  -0.364  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -2.905   2.108  -1.306  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -2.651   0.883  -1.917  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -3.412  -0.237  -1.575  0.00  0.00    +0.008 A 
ENDBRANCH  24  29
ENDBRANCH  20  23
ENDBRANCH   3  20
TORSDOF 5