REMARK  Name = BDB039911
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.867   1.409   0.577  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.468   2.055   1.246  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.101   0.473  -0.128  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.609  -0.359  -0.864  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.317   0.556   0.161  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.122  -0.450  -0.313  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.397  -0.178   0.068  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.442   1.003   0.789  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        4.683   1.451   1.264  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1        5.827   0.678   0.987  0.00  0.00    +0.040 A 
ATOM     11  C   LIG    1        5.762  -0.531   0.252  0.00  0.00    +0.047 A 
ATOM     12 BR   LIG    1        7.479   1.326   1.686  0.00  0.00    -0.048 Br
ATOM     13  C   LIG    1        4.510  -0.966  -0.223  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1        2.101   1.472   0.847  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.942  -1.266  -0.022  0.00  0.00    -0.335 N 
ATOM     16  C   LIG    1        6.839  -2.711   0.185  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        7.519  -0.883  -1.315  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.405   1.865   0.122  0.00  0.00    +0.077 S 
ATOM     19  O   LIG    1       -2.711   2.940   1.046  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.351   2.080  -1.306  0.00  0.00    -0.150 OA
BRANCH  18  30
ATOM     21  C   LIG    1       -6.926   2.635  -2.107  0.00  0.00    +0.065 C 
ATOM     22  C   LIG    1       -6.482   1.485  -1.253  0.00  0.00    +0.039 A 
ATOM     23  N   LIG    1       -5.223   1.530  -0.761  0.00  0.00    -0.250 NA
ATOM     24  C   LIG    1       -4.755   0.519   0.002  0.00  0.00    +0.098 A 
ATOM     25  C   LIG    1       -5.584  -0.580   0.318  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -5.122  -1.624   1.138  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -3.836  -1.591   1.666  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1       -3.003  -0.521   1.367  0.00  0.00    +0.031 A 
ATOM     29  C   LIG    1       -6.885  -0.609  -0.197  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1       -3.460   0.509   0.528  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1       -7.342   0.432  -0.995  0.00  0.00    +0.023 A 
ENDBRANCH  18  30
ENDBRANCH   1  18
TORSDOF 4