REMARK  Name = BDB053547
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.315   0.607   2.100  0.00  0.00    +0.140 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -0.170   1.462   0.915  0.00  0.00    +0.245 C 
ATOM      3  N   LIG    1        0.722   1.586  -0.168  0.00  0.00    -0.185 N 
ATOM      4  H   LIG    1        1.542   0.991  -0.188  0.00  0.00    +0.177 HD
ATOM      5  O   LIG    1       -1.231   2.073   0.945  0.00  0.00    -0.273 OA
BRANCH   3   6
ATOM      6  S   LIG    1        0.268   2.246  -1.628  0.00  0.00    +0.074 S 
ATOM      7  O   LIG    1       -0.987   1.678  -2.064  0.00  0.00    -0.150 OA
ATOM      8  O   LIG    1        0.499   3.672  -1.573  0.00  0.00    -0.150 OA
BRANCH   6   9
ATOM      9  C   LIG    1        1.531   1.555  -2.680  0.00  0.00    +0.109 A 
ATOM     10  C   LIG    1        1.333   0.294  -3.249  0.00  0.00    +0.029 A 
ATOM     11  C   LIG    1        2.321  -0.250  -4.068  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1        3.494   0.465  -4.314  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1        3.682   1.728  -3.748  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1        2.698   2.280  -2.929  0.00  0.00    +0.029 A 
ENDBRANCH   6   9
ENDBRANCH   3   6
ENDBRANCH   1   2
BRANCH   1  15
ATOM     15  C   LIG    1       -0.843  -0.007   2.911  0.00  0.00    +0.024 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -1.510   0.970   3.896  0.00  0.00    +0.001 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -1.366   2.176   6.101  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1       -0.629   1.297   5.104  0.00  0.00    -0.003 C 
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH   1  15
BRANCH   1  19
ATOM     19  S   LIG    1        1.515  -0.704   1.600  0.00  0.00    -0.086 S 
BRANCH  19  20
ATOM     20  C   LIG    1        0.554  -1.699   0.529  0.00  0.00    +0.136 A 
ATOM     21  S   LIG    1        0.892  -3.347   0.244  0.00  0.00    -0.061 S 
ATOM     22  C   LIG    1       -0.424  -3.419  -0.868  0.00  0.00    +0.040 A 
ATOM     23  C   LIG    1       -1.021  -2.159  -0.944  0.00  0.00    +0.081 A 
ATOM     24  C   LIG    1       -2.117  -1.968  -1.807  0.00  0.00    +0.049 A 
ATOM     25  C   LIG    1       -2.587  -3.046  -2.557  0.00  0.00    +0.043 A 
ATOM     26  C   LIG    1       -1.985  -4.297  -2.467  0.00  0.00    +0.021 A 
ATOM     27 CL   LIG    1       -3.928  -2.825  -3.615  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1       -0.892  -4.506  -1.621  0.00  0.00    +0.018 A 
ATOM     29  N   LIG    1       -0.444  -1.189  -0.145  0.00  0.00    -0.233 NA
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 8