REMARK  Name = BDB022087
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.080   0.909   0.882  0.00  0.00    +0.250 C 
ATOM      2  N   LIG    1        0.759   0.450   0.926  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1        0.237  -0.550  -0.008  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1       -1.273  -0.447  -0.183  0.00  0.00    +0.029 C 
ATOM      5  C   LIG    1       -1.986  -0.454   1.174  0.00  0.00    +0.048 C 
ATOM      6  C   LIG    1       -1.443   0.685   2.042  0.00  0.00    +0.029 C 
ATOM      7  C   LIG    1        0.067   0.570   2.205  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1        2.615   1.566   1.772  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -3.475  -0.324   0.995  0.00  0.00    +0.083 A 
ATOM     10  S   LIG    1       -4.533  -1.510   1.647  0.00  0.00    -0.072 S 
ATOM     11  C   LIG    1       -5.888  -0.644   1.034  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -5.434   0.497   0.370  0.00  0.00    +0.078 A 
ATOM     13  C   LIG    1       -6.380   1.362  -0.215  0.00  0.00    +0.029 A 
ATOM     14  C   LIG    1       -7.744   1.067  -0.124  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -8.174  -0.077   0.542  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -7.255  -0.951   1.132  0.00  0.00    +0.017 A 
ATOM     17  N   LIG    1       -4.059   0.667   0.356  0.00  0.00    -0.244 NA
ENDBRANCH   5   9
BRANCH   1  19
ATOM     18  C   LIG    1        3.588  -0.571  -0.456  0.00  0.00    +0.133 A 
ATOM     19  C   LIG    1        2.887   0.630  -0.317  0.00  0.00    +0.079 A 
ATOM     20  C   LIG    1        2.966   1.611  -1.308  0.00  0.00    +0.018 A 
ATOM     21  C   LIG    1        3.725   1.372  -2.456  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1        4.413   0.161  -2.612  0.00  0.00    +0.011 A 
ATOM     23  C   LIG    1        4.328  -0.816  -1.614  0.00  0.00    +0.061 A 
BRANCH  18  25
ATOM     24  C   LIG    1        4.551  -1.429   1.442  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1        3.498  -1.564   0.484  0.00  0.00    -0.494 OA
ENDBRANCH  18  25
BRANCH  22  26
ATOM     26  S   LIG    1        5.344  -0.113  -4.110  0.00  0.00    -0.128 S 
ATOM     27  C   LIG    1        6.979  -0.457  -3.405  0.00  0.00    +0.090 C 
ENDBRANCH  22  26
ENDBRANCH   1  19
TORSDOF 4