REMARK  Name = BDB002613
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.154  -2.097  -1.019  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -0.129  -1.725  -1.133  0.00  0.00    +0.079 C 
ATOM      3  C   LIG    1       -0.828  -0.576  -0.480  0.00  0.00    +0.277 C 
ATOM      4  O   LIG    1       -0.291   0.227   0.268  0.00  0.00    -0.267 OA
ATOM      5  N   LIG    1       -2.155  -0.582  -0.865  0.00  0.00    -0.158 N 
ATOM      6  C   LIG    1       -2.604  -1.561  -1.718  0.00  0.00    +0.141 C 
ATOM      7  S   LIG    1       -4.132  -1.814  -2.342  0.00  0.00    -0.026 S 
ATOM      8  S   LIG    1       -1.249  -2.615  -2.114  0.00  0.00    -0.059 S 
ENDROOT
BRANCH   5   9
ATOM      9  N   LIG    1       -2.972   0.387  -0.382  0.00  0.00    -0.260 N 
ATOM     10  C   LIG    1       -3.185   1.598  -0.994  0.00  0.00    +0.037 A 
ATOM     11  C   LIG    1       -2.517   2.017  -2.252  0.00  0.00    +0.065 C 
ATOM     12  C   LIG    1       -4.096   2.280  -0.207  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1       -4.410   1.460   0.905  0.00  0.00    +0.024 A 
ATOM     14  C   LIG    1       -3.689   0.286   0.785  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1       -3.633  -0.890   1.691  0.00  0.00    +0.065 C 
ENDBRANCH   5   9
BRANCH   1  19
ATOM     16  C   LIG    1        4.262  -0.269   1.286  0.00  0.00    +0.120 A 
ATOM     17  C   LIG    1        3.650   0.445   0.256  0.00  0.00    +0.046 A 
ATOM     18  C   LIG    1        2.627  -0.144  -0.499  0.00  0.00    +0.011 A 
ATOM     19  C   LIG    1        2.197  -1.445  -0.223  0.00  0.00    -0.024 A 
ATOM     20  C   LIG    1        2.822  -2.163   0.801  0.00  0.00    +0.011 A 
ATOM     21  C   LIG    1        3.845  -1.575   1.550  0.00  0.00    +0.046 A 
BRANCH  16  23
ATOM     22  C   LIG    1        5.673   1.536   1.915  0.00  0.00    +0.277 C 
ATOM     23  O   LIG    1        5.268   0.184   2.093  0.00  0.00    -0.495 OA
ENDBRANCH  16  23
ENDBRANCH   1  19
TORSDOF 3