REMARK  Name = BDB002068
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.384   0.674  -0.910  0.00  0.00    +0.165 A 
ATOM      2  S   LIG    1        0.024   1.860  -2.075  0.00  0.00    -0.060 S 
ATOM      3  C   LIG    1       -1.648   1.605  -1.811  0.00  0.00    +0.078 A 
ATOM      4  C   LIG    1       -1.829   0.630  -0.849  0.00  0.00    +0.098 A 
ATOM      5  N   LIG    1       -0.647   0.099  -0.335  0.00  0.00    -0.223 NA
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -3.147   0.184  -0.400  0.00  0.00    +0.090 A 
ATOM      7  N   LIG    1       -4.227   0.775  -0.974  0.00  0.00    -0.253 NA
ATOM      8  C   LIG    1       -5.447   0.367  -0.562  0.00  0.00    +0.111 A 
ATOM      9  C   LIG    1       -5.651  -0.608   0.400  0.00  0.00    +0.020 A 
ATOM     10  C   LIG    1       -4.537  -1.203   0.977  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -3.265  -0.804   0.574  0.00  0.00    +0.030 A 
ENDBRANCH   4   6
BRANCH   1  14
ATOM     12  O   LIG    1        2.920   1.679  -1.920  0.00  0.00    -0.269 OA
ATOM     13  C   LIG    1        2.845   0.807  -1.060  0.00  0.00    +0.256 C 
ATOM     14  N   LIG    1        1.659   0.310  -0.561  0.00  0.00    -0.260 N 
ATOM     15  H   LIG    1        1.665  -0.407   0.145  0.00  0.00    +0.157 HD
BRANCH  13  16
ATOM     16  C   LIG    1        4.040   0.195  -0.466  0.00  0.00    +0.075 A 
ATOM     17  S   LIG    1        5.591   0.729  -1.005  0.00  0.00    -0.077 S 
ATOM     18  C   LIG    1        6.394  -0.332   0.035  0.00  0.00    +0.056 A 
ATOM     19 BR   LIG    1        8.299  -0.454   0.140  0.00  0.00    -0.043 Br
ATOM     20  C   LIG    1        5.546  -1.095   0.792  0.00  0.00    +0.024 A 
ATOM     21  C   LIG    1        4.179  -0.790   0.503  0.00  0.00    +0.022 A 
ENDBRANCH  13  16
ENDBRANCH   1  14
TORSDOF 3