REMARK  Name = BDB003961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.461  -0.364  -0.521  0.00  0.00    -0.309 N 
ATOM      2  C   LIG    1       -1.612  -0.529   0.351  0.00  0.00    +0.123 C 
ATOM      3  C   LIG    1       -2.812  -0.660  -0.617  0.00  0.00    +0.064 C 
ATOM      4  C   LIG    1       -3.896  -1.529   0.009  0.00  0.00    +0.227 C 
ATOM      5  O   LIG    1       -4.412  -2.477  -0.582  0.00  0.00    -0.275 OA
ATOM      6  N   LIG    1       -4.312  -1.228   1.284  0.00  0.00    -0.256 N 
ATOM      7  H   LIG    1       -4.884  -1.990   1.635  0.00  0.00    +0.157 HD
ATOM      8  C   LIG    1       -4.953  -0.075   1.657  0.00  0.00    +0.219 C 
ATOM      9  O   LIG    1       -5.898  -0.142   2.443  0.00  0.00    -0.275 OA
ATOM     10  C   LIG    1       -4.494   1.245   1.091  0.00  0.00    +0.096 C 
ATOM     11  C   LIG    1       -4.569   1.274  -0.423  0.00  0.00    +0.010 C 
ATOM     12  C   LIG    1       -3.332   0.708  -1.115  0.00  0.00    +0.018 C 
ATOM     13  C   LIG    1       -2.129  -1.417  -1.784  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1       -0.737  -0.797  -1.881  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   1  20
ATOM     15  C   LIG    1        5.437   0.335  -0.014  0.00  0.00    +0.122 A 
ATOM     16  C   LIG    1        4.315   0.090  -0.816  0.00  0.00    +0.074 A 
ATOM     17  C   LIG    1        3.028   0.044  -0.245  0.00  0.00    +0.084 A 
ATOM     18  C   LIG    1        2.896   0.247   1.125  0.00  0.00    +0.041 A 
ATOM     19  S   LIG    1        1.236   0.139   1.545  0.00  0.00    -0.052 S 
ATOM     20  C   LIG    1        0.816  -0.170  -0.104  0.00  0.00    +0.162 A 
ATOM     21  C   LIG    1        4.007   0.493   1.947  0.00  0.00    +0.021 A 
ATOM     22  N   LIG    1        1.844  -0.187  -0.923  0.00  0.00    -0.225 NA
ATOM     23  C   LIG    1        5.277   0.533   1.355  0.00  0.00    +0.047 A 
BRANCH  15  25
ATOM     24  C   LIG    1        7.802   0.594   0.065  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1        6.625   0.352  -0.694  0.00  0.00    -0.495 OA
ENDBRANCH  15  25
ENDBRANCH   1  20
TORSDOF 2