REMARK  Name = BDB002802
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.779   0.438  -1.406  0.00  0.00    +0.233 C 
ATOM      2  N   LIG    1        0.703   0.980  -2.095  0.00  0.00    -0.298 N 
ATOM      3  C   LIG    1       -0.389   1.722  -1.457  0.00  0.00    +0.125 C 
ATOM      4  C   LIG    1       -1.282   2.466  -2.459  0.00  0.00    +0.128 C 
ATOM      5  N   LIG    1       -1.787   1.570  -3.533  0.00  0.00    -0.174 NA
ATOM      6  C   LIG    1       -0.865   0.473  -3.949  0.00  0.00    +0.128 C 
ATOM      7  C   LIG    1        0.585   0.760  -3.540  0.00  0.00    +0.125 C 
ATOM      8  O   LIG    1        2.673  -0.195  -1.974  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   5   9
ATOM      9  S   LIG    1       -3.447   1.214  -3.564  0.00  0.00    +0.054 S 
ATOM     10  O   LIG    1       -3.681   0.448  -4.771  0.00  0.00    -0.153 OA
ATOM     11  O   LIG    1       -4.147   2.464  -3.344  0.00  0.00    -0.153 OA
BRANCH   9  12
ATOM     12  C   LIG    1       -3.714   0.154  -2.215  0.00  0.00    +0.153 C 
ATOM     13  C   LIG    1       -4.058   0.656  -1.019  0.00  0.00    +0.028 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -4.264  -0.164   0.182  0.00  0.00    -0.024 A 
ATOM     15  C   LIG    1       -4.822  -1.449   0.131  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1       -5.019  -2.185   1.303  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -4.673  -1.641   2.537  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -4.132  -0.359   2.603  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -3.934   0.378   1.432  0.00  0.00    +0.008 A 
ENDBRANCH  13  14
ENDBRANCH   9  12
ENDBRANCH   5   9
BRANCH   1  20
ATOM     20  C   LIG    1        1.816   0.664   0.110  0.00  0.00    +0.200 C 
BRANCH  20  23
ATOM     21  O   LIG    1        2.426   0.622   2.824  0.00  0.00    -0.270 OA
ATOM     22  C   LIG    1        3.162   0.003   2.060  0.00  0.00    +0.247 C 
ATOM     23  N   LIG    1        2.932  -0.040   0.708  0.00  0.00    -0.303 N 
ATOM     24  H   LIG    1        3.559  -0.537   0.077  0.00  0.00    +0.150 HD
BRANCH  22  25
ATOM     25  C   LIG    1        4.348  -0.727   2.588  0.00  0.00    +0.072 A 
ATOM     26  C   LIG    1        5.214  -1.464   1.778  0.00  0.00    +0.135 A 
ATOM     27  F   LIG    1        5.019  -1.556   0.453  0.00  0.00    -0.205 F 
ATOM     28  C   LIG    1        6.312  -2.131   2.321  0.00  0.00    +0.039 A 
ATOM     29  C   LIG    1        6.559  -2.066   3.691  0.00  0.00    +0.003 A 
ATOM     30  C   LIG    1        5.704  -1.335   4.515  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        4.605  -0.668   3.967  0.00  0.00    +0.016 A 
ENDBRANCH  22  25
ENDBRANCH  20  23
ENDBRANCH   1  20
TORSDOF 6