REMARK  Name = BDB006797
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.015  -0.926   1.539  0.00  0.00    -0.190 NA
ATOM      2  H   LIG    1        1.191  -1.550   2.324  0.00  0.00    +0.148 HD
ENDROOT
BRANCH   1   3
ATOM      3  S   LIG    1        1.651   0.613   1.633  0.00  0.00    +0.058 S 
ATOM      4  O   LIG    1        0.660   1.533   1.117  0.00  0.00    -0.153 OA
ATOM      5  O   LIG    1        2.214   0.751   2.957  0.00  0.00    -0.153 OA
BRANCH   3   6
ATOM      6  C   LIG    1        2.996   0.533   0.479  0.00  0.00    +0.106 A 
ATOM      7  C   LIG    1        4.162  -0.146   0.845  0.00  0.00    +0.043 A 
ATOM      8  C   LIG    1        5.220  -0.202  -0.058  0.00  0.00    +0.020 A 
ATOM      9 BR   LIG    1        6.802  -1.125   0.410  0.00  0.00    -0.050 Br
ATOM     10  C   LIG    1        5.125   0.417  -1.306  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1        3.961   1.104  -1.657  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1        2.892   1.168  -0.762  0.00  0.00    +0.028 A 
ENDBRANCH   3   6
ENDBRANCH   1   3
BRANCH   1  13
ATOM     13  C   LIG    1        0.351  -1.391   0.329  0.00  0.00    +0.107 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -1.051  -1.907   0.637  0.00  0.00    +0.032 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -2.001  -0.892   1.284  0.00  0.00    +0.082 C 
BRANCH  15  16
ATOM     16  N   LIG    1       -2.190   0.385   0.617  0.00  0.00    -0.311 NA
ATOM     17  H   LIG    1       -1.325   0.938   0.608  0.00  0.00    +0.122 HD
BRANCH  16  19
ATOM     18  C   LIG    1       -3.451   1.927  -0.709  0.00  0.00    +0.027 C 
ATOM     19  C   LIG    1       -2.927   0.477  -0.645  0.00  0.00    +0.011 C 
ATOM     20  C   LIG    1       -4.133  -0.472  -0.728  0.00  0.00    +0.027 C 
ATOM     21  C   LIG    1       -2.007   0.256  -1.855  0.00  0.00    +0.027 C 
ENDBRANCH  16  19
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   1  13
TORSDOF 7