REMARK  Name = BDB001780
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.034  -3.433   0.806  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        0.561  -2.337   0.543  0.00  0.00    +0.275 C 
ATOM      3  C   LIG    1        1.349  -1.068   0.583  0.00  0.00    +0.079 C 
ATOM      4  C   LIG    1        2.638  -1.070   0.951  0.00  0.00    +0.035 C 
ATOM      5  S   LIG    1        0.326   0.241   0.152  0.00  0.00    -0.066 S 
ATOM      6  C   LIG    1       -1.012  -0.867  -0.050  0.00  0.00    +0.102 C 
ATOM      7  N   LIG    1       -0.748  -2.115   0.175  0.00  0.00    -0.168 NA
ENDROOT
BRANCH   6   8
ATOM      8  C   LIG    1       -2.356  -0.386  -0.458  0.00  0.00    +0.005 A 
ATOM      9  C   LIG    1       -3.376  -1.335  -0.626  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -4.660  -0.941  -1.009  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -4.939   0.405  -1.227  0.00  0.00    +0.000 A 
ATOM     12  C   LIG    1       -3.935   1.358  -1.063  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -2.648   0.968  -0.680  0.00  0.00    +0.010 A 
ENDBRANCH   6   8
BRANCH   4  14
ATOM     14  C   LIG    1        3.475   0.080   1.034  0.00  0.00    +0.013 A 
ATOM     15  S   LIG    1        4.599   0.186   2.341  0.00  0.00    -0.097 S 
ATOM     16  C   LIG    1        5.197   1.694   1.812  0.00  0.00    +0.046 A 
ATOM     17  C   LIG    1        4.585   2.114   0.655  0.00  0.00    +0.008 A 
ATOM     18  C   LIG    1        3.604   1.182   0.204  0.00  0.00    +0.015 A 
ENDBRANCH   4  14
TORSDOF 2