REMARK  Name = BDB046949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.357  -1.410  -0.585  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -2.560  -0.879  -0.328  0.00  0.00    +0.077 C 
ATOM      3  C   LIG    1       -2.886   0.505   0.124  0.00  0.00    +0.256 C 
ATOM      4  O   LIG    1       -2.099   1.410   0.342  0.00  0.00    -0.269 OA
ATOM      5  N   LIG    1       -4.240   0.632   0.274  0.00  0.00    -0.270 N 
ATOM      6  H   LIG    1       -4.628   1.512   0.580  0.00  0.00    +0.156 HD
ATOM      7  C   LIG    1       -5.025  -0.448   0.020  0.00  0.00    +0.118 C 
ATOM      8  S   LIG    1       -6.673  -0.443   0.168  0.00  0.00    -0.027 S 
ATOM      9  S   LIG    1       -4.029  -1.796  -0.472  0.00  0.00    -0.061 S 
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        2.454   0.514  -0.323  0.00  0.00    +0.120 A 
ATOM     11  C   LIG    1        2.116  -0.514   0.557  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1        0.863  -1.132   0.470  0.00  0.00    +0.011 A 
ATOM     13  C   LIG    1       -0.067  -0.724  -0.492  0.00  0.00    -0.024 A 
ATOM     14  C   LIG    1        0.277   0.300  -1.379  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        1.529   0.914  -1.290  0.00  0.00    +0.046 A 
BRANCH  10  17
ATOM     16  C   LIG    1        4.593   0.864   0.652  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1        3.639   1.196  -0.348  0.00  0.00    -0.495 OA
ENDBRANCH  10  17
ENDBRANCH   1  13
TORSDOF 2