REMARK  Name = BDB001245
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.111  -1.239   0.663  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1       -1.980  -0.445   0.886  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -0.709  -0.886   0.501  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1       -0.551  -2.129  -0.111  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1       -1.679  -2.922  -0.334  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -2.950  -2.486   0.049  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -4.482  -0.755   1.067  0.00  0.00    +0.078 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -5.063   0.336   0.155  0.00  0.00    +0.230 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -5.424  -0.288  -1.197  0.00  0.00    +0.334 C 
ATOM     10  O   LIG    1       -6.463  -0.856  -1.494  0.00  0.00    -0.248 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -4.448  -0.142  -2.118  0.00  0.00    -0.479 OA
ATOM     12  H   LIG    1       -4.797  -0.601  -2.911  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  O   LIG    1       -6.198   0.881   0.841  0.00  0.00    -0.365 OA
BRANCH  13  15
ATOM     14  C   LIG    1       -7.879   2.560   1.042  0.00  0.00    +0.034 C 
ATOM     15  C   LIG    1       -6.712   2.056   0.216  0.00  0.00    +0.157 C 
ENDBRANCH  13  15
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  16
ATOM     16  O   LIG    1        0.622  -2.681  -0.542  0.00  0.00    -0.492 OA
BRANCH  16  17
ATOM     17  C   LIG    1        1.842  -1.980  -0.299  0.00  0.00    +0.233 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.137  -0.996  -1.431  0.00  0.00    +0.076 C 
BRANCH  18  19
ATOM     19  C   LIG    1        3.441  -0.269  -1.221  0.00  0.00    -0.044 A 
ATOM     20  C   LIG    1        4.641  -0.807  -1.703  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1        5.848  -0.140  -1.493  0.00  0.00    +0.049 A 
ATOM     22  C   LIG    1        5.867   1.058  -0.779  0.00  0.00    +0.156 A 
ATOM     23  C   LIG    1        4.678   1.616  -0.317  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1        3.470   0.948  -0.527  0.00  0.00    +0.007 A 
BRANCH  22  25
ATOM     25  O   LIG    1        7.079   1.676  -0.625  0.00  0.00    -0.346 OA
BRANCH  25  26
ATOM     26  S   LIG    1        7.678   2.018   0.860  0.00  0.00    +0.118 S 
ATOM     27  O   LIG    1        9.006   2.574   0.688  0.00  0.00    -0.137 OA
ATOM     28  O   LIG    1        6.687   2.700   1.669  0.00  0.00    -0.137 OA
ATOM     29  C   LIG    1        7.869   0.357   1.474  0.00  0.00    +0.242 C 
ENDBRANCH  25  26
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   4  16
TORSDOF 12