REMARK  Name = BDB003549
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.973   1.035  -0.637  0.00  0.00    -0.015 A 
ATOM      2  C   LIG    1       -1.462   0.028   0.199  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1       -0.124  -0.385   0.097  0.00  0.00    +0.101 A 
ATOM      4  C   LIG    1        0.733   0.259  -0.800  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1        0.228   1.256  -1.647  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1       -1.113   1.637  -1.566  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -4.465   0.657  -0.962  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -3.381   1.458  -0.534  0.00  0.00    -0.004 A 
ATOM      9  C   LIG    1       -3.660   2.724   0.020  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1       -4.970   3.190   0.140  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -6.028   2.403  -0.298  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -5.777   1.147  -0.851  0.00  0.00    +0.015 A 
BRANCH   7  14
ATOM     13  C   LIG    1       -5.142  -1.987  -0.538  0.00  0.00    +0.090 C 
ATOM     14  S   LIG    1       -4.221  -0.959  -1.712  0.00  0.00    -0.128 S 
ENDBRANCH   7  14
ENDBRANCH   1   8
BRANCH   3  15
ATOM     15  S   LIG    1        0.440  -1.722   1.113  0.00  0.00    -0.005 S 
ATOM     16  O   LIG    1        1.490  -2.430   0.413  0.00  0.00    -0.170 OA
ATOM     17  O   LIG    1        0.655  -1.155   2.431  0.00  0.00    -0.170 OA
ATOM     18  C   LIG    1       -0.914  -2.862   1.219  0.00  0.00    +0.200 C 
ENDBRANCH   3  15
BRANCH   4  19
ATOM     19  C   LIG    1        2.171  -0.051  -0.936  0.00  0.00    +0.252 C 
ATOM     20  N   LIG    1        3.040   0.297   0.116  0.00  0.00    -0.270 N 
ATOM     21  C   LIG    1        2.644   1.249   1.159  0.00  0.00    +0.138 C 
ATOM     22  O   LIG    1        2.485  -0.532  -2.023  0.00  0.00    -0.270 OA
BRANCH  20  23
ATOM     23  C   LIG    1        4.403  -0.188   0.153  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1        4.806  -1.314  -0.582  0.00  0.00    +0.023 A 
ATOM     25  C   LIG    1        6.122  -1.792  -0.534  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        7.068  -1.157   0.261  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        6.694  -0.051   1.015  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        5.376   0.423   0.965  0.00  0.00    +0.023 A 
ENDBRANCH  20  23
ENDBRANCH   4  19
TORSDOF 5