REMARK  Name = BDB029742
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.986   0.126  -0.197  0.00  0.00    +0.014 A 
ATOM      2  C   LIG    1       -0.312   0.513   0.057  0.00  0.00    +0.122 A 
ATOM      3  N   LIG    1       -1.144  -0.454  -0.472  0.00  0.00    -0.239 N 
ATOM      4  N   LIG    1       -0.425  -1.446  -1.054  0.00  0.00    -0.174 NA
ATOM      5  C   LIG    1        0.850  -1.091  -0.885  0.00  0.00    +0.142 A 
ENDROOT
BRANCH   1   9
ATOM      6  O   LIG    1        4.217   2.640   1.150  0.00  0.00    -0.269 OA
ATOM      7  C   LIG    1        4.454   1.602   0.554  0.00  0.00    +0.256 C 
ATOM      8  C   LIG    1        3.433   0.647   0.037  0.00  0.00    +0.077 C 
ATOM      9  C   LIG    1        2.125   0.886   0.207  0.00  0.00    +0.031 C 
ATOM     10  S   LIG    1        4.224  -0.676  -0.735  0.00  0.00    -0.061 S 
ATOM     11  C   LIG    1        5.817  -0.033  -0.410  0.00  0.00    +0.118 C 
ATOM     12  S   LIG    1        7.262  -0.718  -0.836  0.00  0.00    -0.027 S 
ATOM     13  N   LIG    1        5.707   1.144   0.262  0.00  0.00    -0.270 N 
ATOM     14  H   LIG    1        6.519   1.673   0.542  0.00  0.00    +0.156 HD
ENDBRANCH   1   9
BRANCH   3  15
ATOM     15  C   LIG    1       -2.568  -0.494  -0.458  0.00  0.00    +0.066 A 
ATOM     16  C   LIG    1       -3.231  -1.579  -1.058  0.00  0.00    +0.030 A 
ATOM     17  C   LIG    1       -4.627  -1.640  -1.057  0.00  0.00    +0.040 A 
ATOM     18  C   LIG    1       -5.356  -0.621  -0.459  0.00  0.00    +0.124 A 
ATOM     19  F   LIG    1       -6.694  -0.678  -0.458  0.00  0.00    -0.205 F 
ATOM     20  C   LIG    1       -4.717   0.460   0.139  0.00  0.00    +0.040 A 
ATOM     21  C   LIG    1       -3.320   0.528   0.142  0.00  0.00    +0.030 A 
ENDBRANCH   3  15
TORSDOF 2