REMARK  Name = BDB000646
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.880  -0.623   3.551  0.00  0.00    -0.282 OA
ATOM      2  C   LIG    1       -2.320  -0.550   2.482  0.00  0.00    +0.250 C 
ATOM      3  C   LIG    1       -2.750   0.221   1.317  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1       -1.808   0.019   0.310  0.00  0.00    +0.049 A 
ATOM      5  C   LIG    1       -1.981   0.617  -0.926  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -3.111   1.424  -1.116  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -4.048   1.620  -0.084  0.00  0.00    +0.001 A 
ATOM      8  N   LIG    1       -0.773  -0.823   0.754  0.00  0.00    -0.251 N 
ATOM      9  C   LIG    1       -3.873   1.010   1.158  0.00  0.00    +0.014 A 
ATOM     10  C   LIG    1       -1.015  -1.261   2.050  0.00  0.00    +0.292 C 
ATOM     11  O   LIG    1       -0.401  -2.052   2.735  0.00  0.00    -0.266 OA
ENDROOT
BRANCH   8  12
ATOM     12  C   LIG    1        0.342  -1.282  -0.026  0.00  0.00    +0.201 C 
BRANCH  12  13
ATOM     13  N   LIG    1        1.561  -0.580   0.379  0.00  0.00    -0.285 NA
ATOM     14  C   LIG    1        2.746  -1.394   0.041  0.00  0.00    +0.096 C 
ATOM     15  C   LIG    1        4.070  -0.625  -0.006  0.00  0.00    +0.084 C 
ATOM     16  S   LIG    1        4.112   0.549  -1.406  0.00  0.00    -0.158 S 
ATOM     17  C   LIG    1        2.346   1.009  -1.444  0.00  0.00    +0.084 C 
ATOM     18  C   LIG    1        1.656   0.810  -0.091  0.00  0.00    +0.096 C 
ENDBRANCH  12  13
ENDBRANCH   8  12
TORSDOF 2