REMARK  Name = BDB003529
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.272   1.005   0.104  0.00  0.00    -0.015 A 
ATOM      2  C   LIG    1        2.598  -0.128  -0.380  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1        1.224  -0.302  -0.153  0.00  0.00    +0.101 A 
ATOM      4  C   LIG    1        0.509   0.681   0.529  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1        1.171   1.815   1.020  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1        2.541   1.975   0.805  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        5.699   0.542   0.664  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1        4.714   1.176  -0.126  0.00  0.00    -0.004 A 
ATOM      9  C   LIG    1        5.134   2.006  -1.183  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1        6.489   2.208  -1.450  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        7.451   1.587  -0.660  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        7.059   0.761   0.393  0.00  0.00    +0.015 A 
BRANCH   7  14
ATOM     13  C   LIG    1        5.675  -2.124   1.300  0.00  0.00    +0.090 C 
ATOM     14  S   LIG    1        5.283  -0.522   2.050  0.00  0.00    -0.128 S 
ENDBRANCH   7  14
ENDBRANCH   1   8
BRANCH   3  15
ATOM     15  S   LIG    1        0.429  -1.731  -0.836  0.00  0.00    -0.005 S 
ATOM     16  O   LIG    1       -0.731  -1.268  -1.571  0.00  0.00    -0.170 OA
ATOM     17  O   LIG    1        1.458  -2.486  -1.533  0.00  0.00    -0.170 OA
ATOM     18  C   LIG    1       -0.082  -2.730   0.534  0.00  0.00    +0.200 C 
ENDBRANCH   3  15
BRANCH   4  19
ATOM     19  C   LIG    1       -0.920   0.563   0.857  0.00  0.00    +0.248 C 
ATOM     20  N   LIG    1       -1.846   1.266   0.098  0.00  0.00    -0.300 N 
ATOM     21  C   LIG    1       -1.535   1.948  -1.155  0.00  0.00    +0.132 C 
ATOM     22  O   LIG    1       -1.189  -0.108   1.850  0.00  0.00    -0.270 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -3.238   1.320   0.550  0.00  0.00    +0.111 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.172   0.322  -0.160  0.00  0.00    +0.006 C 
ATOM     25  C   LIG    1       -3.902  -1.134   0.266  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1       -5.099  -2.070   0.076  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1       -6.038  -1.586  -1.018  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1       -6.599  -0.200  -0.705  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1       -5.641   0.683   0.100  0.00  0.00    +0.005 C 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH   4  19
TORSDOF 6