REMARK  Name = BDB003609
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.394   0.351   0.222  0.00  0.00    -0.283 N 
ATOM      2  H   LIG    1       -1.778   0.948  -0.505  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.100   0.571   0.642  0.00  0.00    +0.219 C 
ATOM      4  O   LIG    1        0.506  -0.048   1.511  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -3.572  -0.655   0.039  0.00  0.00    +0.142 A 
ATOM      6  C   LIG    1       -2.298  -0.647   0.650  0.00  0.00    +0.076 A 
ATOM      7  C   LIG    1       -1.992  -1.602   1.621  0.00  0.00    +0.027 A 
ATOM      8  C   LIG    1       -2.943  -2.555   1.994  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -4.202  -2.555   1.401  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -4.520  -1.606   0.427  0.00  0.00    +0.047 A 
BRANCH   5  11
ATOM     11  O   LIG    1       -3.778   0.328  -0.901  0.00  0.00    -0.490 OA
BRANCH  11  13
ATOM     12  C   LIG    1       -6.080   1.010  -1.207  0.00  0.00    +0.048 C 
ATOM     13  C   LIG    1       -4.909   0.222  -1.765  0.00  0.00    +0.226 C 
ENDBRANCH  11  13
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  14
ATOM     14  C   LIG    1        0.526   1.773  -0.044  0.00  0.00    +0.119 C 
BRANCH  14  15
ATOM     15  C   LIG    1        2.044   1.712   0.017  0.00  0.00    +0.181 C 
BRANCH  15  16
ATOM     16  S   LIG    1        2.688   0.630  -1.249  0.00  0.00    -0.003 S 
ATOM     17  O   LIG    1        1.963  -0.625  -1.244  0.00  0.00    -0.169 OA
ATOM     18  O   LIG    1        2.792   1.408  -2.470  0.00  0.00    -0.169 OA
BRANCH  16  19
ATOM     19  C   LIG    1        4.339   0.281  -0.690  0.00  0.00    +0.088 A 
ATOM     20  C   LIG    1        4.528  -0.689   0.300  0.00  0.00    +0.028 A 
ATOM     21  C   LIG    1        5.822  -0.977   0.739  0.00  0.00    +0.017 A 
ATOM     22  C   LIG    1        6.909  -0.303   0.181  0.00  0.00    +0.018 A 
ATOM     23 BR   LIG    1        8.659  -0.696   0.777  0.00  0.00    -0.050 Br
ATOM     24  C   LIG    1        6.718   0.655  -0.817  0.00  0.00    +0.017 A 
ATOM     25  C   LIG    1        5.426   0.948  -1.260  0.00  0.00    +0.028 A 
ENDBRANCH  16  19
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH   3  14
TORSDOF 7