REMARK  Name = BDB046871
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.357   0.266  -2.454  0.00  0.00    +0.170 S 
ATOM      2  O   LIG    1        0.132   1.576  -2.846  0.00  0.00    -0.130 OA
ATOM      3  O   LIG    1       -0.831  -0.670  -3.457  0.00  0.00    -0.130 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1       -3.800   0.885   0.485  0.00  0.00    +0.122 A 
ATOM      5  C   LIG    1       -3.668  -0.336  -0.193  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -2.612  -0.527  -1.087  0.00  0.00    +0.034 A 
ATOM      7  C   LIG    1       -1.698   0.509  -1.302  0.00  0.00    +0.130 A 
ATOM      8  C   LIG    1       -1.844   1.742  -0.657  0.00  0.00    +0.034 A 
ATOM      9  C   LIG    1       -2.902   1.929   0.236  0.00  0.00    +0.047 A 
BRANCH   4  11
ATOM     10  C   LIG    1       -4.847   0.260   2.451  0.00  0.00    +0.252 C 
ATOM     11  O   LIG    1       -4.849   1.134   1.340  0.00  0.00    -0.473 OA
ENDBRANCH   4  11
ENDBRANCH   1   7
BRANCH   1  12
ATOM     12  O   LIG    1        0.803  -0.491  -1.558  0.00  0.00    -0.225 OA
BRANCH  12  13
ATOM     13  N   LIG    1        1.287   0.260  -0.457  0.00  0.00    -0.051 NA
ATOM     14  C   LIG    1        2.341  -0.274   0.031  0.00  0.00    +0.122 C 
ATOM     15  C   LIG    1        3.008  -1.447  -0.394  0.00  0.00    +0.021 C 
ATOM     16  C   LIG    1        4.078  -2.033   0.055  0.00  0.00    +0.018 C 
ATOM     17  C   LIG    1        4.547  -3.336  -0.617  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1        4.777  -1.375   1.257  0.00  0.00    +0.188 C 
ATOM     19  O   LIG    1        5.792  -1.835   1.770  0.00  0.00    -0.287 OA
ATOM     20  C   LIG    1        4.095  -0.092   1.764  0.00  0.00    +0.018 C 
ATOM     21  C   LIG    1        4.594   0.743   2.957  0.00  0.00    +0.034 C 
ATOM     22  C   LIG    1        3.022   0.287   1.136  0.00  0.00    +0.021 C 
ENDBRANCH  12  13
ENDBRANCH   1  12
TORSDOF 4