REMARK  Name = BDB006846
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.856   1.105   0.142  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        4.428   0.591   1.320  0.00  0.00    +0.045 A 
ATOM      3 BR   LIG    1        6.194   0.962   1.919  0.00  0.00    -0.048 Br
ATOM      4  C   LIG    1        3.686  -0.279   2.131  0.00  0.00    +0.022 A 
ATOM      5  C   LIG    1        2.393  -0.611   1.752  0.00  0.00    -0.023 A 
ATOM      6  C   LIG    1        1.459  -1.543   2.454  0.00  0.00    +0.056 C 
ATOM      7  C   LIG    1        0.171  -1.366   1.642  0.00  0.00    +0.118 C 
ATOM      8  N   LIG    1        0.517  -0.599   0.431  0.00  0.00    -0.270 N 
ATOM      9  C   LIG    1       -0.337  -0.320  -0.624  0.00  0.00    +0.234 C 
ATOM     10  O   LIG    1       -0.029   0.367  -1.602  0.00  0.00    -0.274 OA
ATOM     11  C   LIG    1        1.828  -0.107   0.583  0.00  0.00    +0.041 A 
ATOM     12  C   LIG    1        2.545   0.752  -0.232  0.00  0.00    +0.053 A 
ENDROOT
BRANCH   1  13
ATOM     13  S   LIG    1        4.729   2.231  -0.915  0.00  0.00    +0.059 S 
ATOM     14  O   LIG    1        5.263   3.296  -0.097  0.00  0.00    -0.153 OA
ATOM     15  O   LIG    1        3.914   2.525  -2.074  0.00  0.00    -0.153 OA
BRANCH  13  17
ATOM     16  C   LIG    1        5.836   0.415  -2.579  0.00  0.00    +0.127 C 
ATOM     17  N   LIG    1        6.029   1.314  -1.450  0.00  0.00    -0.193 NA
ATOM     18  H   LIG    1        6.923   1.790  -1.342  0.00  0.00    +0.148 HD
ENDBRANCH  13  17
ENDBRANCH   1  13
BRANCH   9  19
ATOM     19  C   LIG    1       -1.744  -0.937  -0.562  0.00  0.00    +0.181 C 
BRANCH  19  20
ATOM     20  N   LIG    1       -2.571  -0.327   0.505  0.00  0.00    -0.291 NA
ATOM     21  C   LIG    1       -3.858  -1.043   0.643  0.00  0.00    +0.103 C 
ATOM     22  C   LIG    1       -4.886  -0.776  -0.493  0.00  0.00    +0.065 C 
ATOM     23  C   LIG    1       -6.210  -1.474  -0.184  0.00  0.00    +0.025 C 
ATOM     24  N   LIG    1       -5.141   0.664  -0.691  0.00  0.00    -0.311 NA
ATOM     25  H   LIG    1       -5.579   1.034   0.153  0.00  0.00    +0.122 HD
ATOM     26  C   LIG    1       -3.866   1.375  -0.888  0.00  0.00    +0.096 C 
ATOM     27  C   LIG    1       -2.845   1.105   0.240  0.00  0.00    +0.100 C 
ENDBRANCH  19  20
ENDBRANCH   9  19
TORSDOF 4