REMARK  Name = BDB001772
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.292   1.100  -1.275  0.00  0.00    -0.166 NA
ATOM      2  C   LIG    1       -0.514   1.393  -2.509  0.00  0.00    +0.111 C 
ATOM      3  C   LIG    1        0.985   1.353  -2.249  0.00  0.00    +0.030 C 
ATOM      4  C   LIG    1        1.413   2.387  -1.195  0.00  0.00    +0.077 C 
ATOM      5  C   LIG    1        0.245   2.764  -0.272  0.00  0.00    +0.030 C 
ATOM      6  C   LIG    1       -0.643   1.552  -0.012  0.00  0.00    +0.111 C 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        2.602   1.858  -0.394  0.00  0.00    +0.216 C 
ATOM      8  N   LIG    1        3.731   1.634  -1.153  0.00  0.00    -0.315 N 
ATOM      9  H   LIG    1        3.693   1.752  -2.157  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1        2.563   1.658   0.816  0.00  0.00    -0.276 OA
BRANCH   8  11
ATOM     11  C   LIG    1        4.939   1.082  -0.568  0.00  0.00    +0.109 C 
BRANCH  11  12
ATOM     12  C   LIG    1        4.841  -0.431  -0.359  0.00  0.00    +0.054 C 
BRANCH  12  13
ATOM     13  C   LIG    1        6.112  -0.998   0.223  0.00  0.00    -0.046 A 
ATOM     14  C   LIG    1        7.101  -1.538  -0.611  0.00  0.00    +0.005 A 
ATOM     15  C   LIG    1        8.284  -2.043  -0.067  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1        8.483  -2.008   1.312  0.00  0.00    +0.041 A 
ATOM     17 CL   LIG    1        9.942  -2.630   1.980  0.00  0.00    -0.084 Cl
ATOM     18  C   LIG    1        7.511  -1.470   2.152  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1        6.328  -0.965   1.608  0.00  0.00    +0.005 A 
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  20
ATOM     20  S   LIG    1       -1.959  -0.461  -1.222  0.00  0.00    +0.100 S 
ATOM     21  O   LIG    1       -2.688  -0.670  -2.452  0.00  0.00    -0.141 OA
ATOM     22  O   LIG    1       -0.905  -1.359  -0.812  0.00  0.00    -0.141 OA
BRANCH  20  23
ATOM     23  N   LIG    1       -3.075  -0.263   0.033  0.00  0.00    -0.166 NA
BRANCH  23  24
ATOM     24  C   LIG    1       -3.225  -1.388   0.992  0.00  0.00    +0.113 C 
BRANCH  24  26
ATOM     25  C   LIG    1       -4.516  -3.359   1.839  0.00  0.00    +0.008 C 
ATOM     26  C   LIG    1       -4.304  -2.427   0.640  0.00  0.00    -0.001 C 
ATOM     27  C   LIG    1       -3.950  -3.264  -0.589  0.00  0.00    +0.008 C 
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  28
ATOM     28  C   LIG    1       -4.292   0.515  -0.320  0.00  0.00    +0.113 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -5.032   1.091   0.902  0.00  0.00    -0.001 C 
ATOM     30  C   LIG    1       -4.167   2.076   1.689  0.00  0.00    +0.008 C 
ATOM     31  C   LIG    1       -6.316   1.787   0.442  0.00  0.00    +0.008 C 
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  20  23
ENDBRANCH   1  20
TORSDOF 10