REMARK  Name = BDB002176
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.191   0.772   0.118  0.00  0.00    +0.177 A 
ATOM      2  N   LIG    1       -1.600   1.235  -1.052  0.00  0.00    -0.254 N 
ATOM      3  C   LIG    1       -1.205   2.534  -1.415  0.00  0.00    +0.258 C 
ATOM      4  O   LIG    1       -1.200   2.871  -2.594  0.00  0.00    -0.267 OA
ATOM      5  C   LIG    1       -1.476   0.110  -1.872  0.00  0.00    +0.077 A 
ATOM      6  C   LIG    1       -1.897  -0.958  -1.087  0.00  0.00    +0.091 A 
ATOM      7  C   LIG    1       -1.851  -2.263  -1.603  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1       -1.379  -2.461  -2.905  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -0.958  -1.380  -3.679  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -0.992  -0.074  -3.178  0.00  0.00    +0.028 A 
ATOM     11  N   LIG    1       -2.330  -0.534   0.135  0.00  0.00    -0.221 NA
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1       -0.738   3.461  -0.359  0.00  0.00    +0.071 C 
ATOM     13  C   LIG    1        0.266   3.219   0.500  0.00  0.00    +0.013 C 
BRANCH  13  14
ATOM     14  C   LIG    1        1.060   1.989   0.571  0.00  0.00    -0.021 A 
ATOM     15  C   LIG    1        1.758   1.503  -0.537  0.00  0.00    +0.057 A 
ATOM     16  C   LIG    1        2.452   0.291  -0.462  0.00  0.00    +0.162 A 
ATOM     17  C   LIG    1        2.521  -0.421   0.747  0.00  0.00    +0.162 A 
ATOM     18  C   LIG    1        1.845   0.086   1.861  0.00  0.00    +0.050 A 
ATOM     19  C   LIG    1        1.121   1.281   1.773  0.00  0.00    +0.012 A 
BRANCH  16  20
ATOM     20  O   LIG    1        3.076  -0.088  -1.625  0.00  0.00    -0.491 OA
ATOM     21  C   LIG    1        2.739  -1.414  -2.032  0.00  0.00    +0.277 C 
ENDBRANCH  16  20
BRANCH  17  22
ATOM     22  O   LIG    1        3.275  -1.564   0.754  0.00  0.00    -0.491 OA
ATOM     23  C   LIG    1        3.355  -2.294   1.971  0.00  0.00    +0.277 C 
ENDBRANCH  17  22
ENDBRANCH  13  14
ENDBRANCH   3  12
BRANCH   1  24
ATOM     24  S   LIG    1       -2.850   1.804   1.359  0.00  0.00    -0.088 S 
BRANCH  24  26
ATOM     25  C   LIG    1       -2.270   0.034   3.406  0.00  0.00    +0.016 C 
ATOM     26  C   LIG    1       -3.422   0.593   2.588  0.00  0.00    +0.074 C 
ENDBRANCH  24  26
ENDBRANCH   1  24
TORSDOF 6