REMARK  Name = BDB039898
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.249   0.971  -0.014  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.734  -0.304  -0.318  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.086  -1.049  -0.558  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.966   1.911   0.296  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  11
ATOM      5  C   LIG    1        5.611  -0.111  -0.498  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        4.302  -0.645  -0.569  0.00  0.00    +0.082 A 
ATOM      7 BR   LIG    1        3.963  -2.476  -0.935  0.00  0.00    -0.045 Br
ATOM      8  C   LIG    1        3.231   0.223  -0.331  0.00  0.00    +0.152 A 
ATOM      9  C   LIG    1        3.379   1.572  -0.033  0.00  0.00    +0.022 A 
ATOM     10  C   LIG    1        2.067   2.084   0.138  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        1.194   1.032  -0.065  0.00  0.00    +0.192 A 
ATOM     12  C   LIG    1        4.674   2.106   0.031  0.00  0.00    +0.013 A 
ATOM     13  O   LIG    1        1.905  -0.104  -0.349  0.00  0.00    -0.449 OA
ATOM     14  C   LIG    1        5.768   1.257  -0.204  0.00  0.00    +0.025 A 
BRANCH   5  16
ATOM     15  C   LIG    1        7.122  -0.904  -2.161  0.00  0.00    +0.129 C 
ATOM     16  N   LIG    1        6.731  -0.940  -0.748  0.00  0.00    -0.335 N 
ATOM     17  C   LIG    1        7.844  -0.797   0.191  0.00  0.00    +0.129 C 
ENDBRANCH   5  16
ENDBRANCH   1  11
BRANCH   2  18
ATOM     18  S   LIG    1       -2.326  -0.648  -0.624  0.00  0.00    +0.075 S 
ATOM     19  O   LIG    1       -2.348  -2.053  -0.979  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.803   0.369  -1.532  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.144  -0.514   0.951  0.00  0.00    +0.116 A 
ATOM     22  C   LIG    1       -4.525  -0.244   1.025  0.00  0.00    +0.009 A 
ATOM     23  C   LIG    1       -5.099  -0.110   2.305  0.00  0.00    +0.010 A 
ATOM     24  C   LIG    1       -4.337  -0.255   3.467  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -2.982  -0.550   3.375  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -2.385  -0.684   2.123  0.00  0.00    +0.029 A 
BRANCH  22  27
ATOM     27  C   LIG    1       -5.411  -0.144  -0.142  0.00  0.00    -0.016 A 
ATOM     28  C   LIG    1       -5.924   1.097  -0.550  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -6.782   1.190  -1.648  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -7.143   0.043  -2.350  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -6.646  -1.198  -1.957  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -5.788  -1.291  -0.859  0.00  0.00    +0.008 A 
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 5