REMARK  Name = BDB044932
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.952   1.416  -1.264  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        2.071   1.851  -1.978  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        3.325   1.932  -1.366  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        3.478   1.579  -0.020  0.00  0.00    -0.042 A 
ATOM      5  C   LIG    1        2.355   1.134   0.690  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        1.101   1.054   0.073  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.205   1.382  -1.992  0.00  0.00    -0.492 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -1.419   1.029  -1.324  0.00  0.00    +0.235 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -1.617  -0.485  -1.320  0.00  0.00    +0.096 C 
BRANCH   9  13
ATOM     10  C   LIG    1       -5.265  -1.536   0.615  0.00  0.00    -0.030 A 
ATOM     11  C   LIG    1       -4.178  -0.969   1.271  0.00  0.00    +0.114 A 
ATOM     12  N   LIG    1       -3.016  -0.630   0.666  0.00  0.00    -0.260 NA
ATOM     13  C   LIG    1       -2.916  -0.862  -0.664  0.00  0.00    +0.045 A 
ATOM     14  C   LIG    1       -3.953  -1.420  -1.406  0.00  0.00    +0.024 A 
ATOM     15  C   LIG    1       -5.139  -1.756  -0.757  0.00  0.00    +0.007 A 
BRANCH  10  17
ATOM     16  C   LIG    1       -7.507  -0.702   1.355  0.00  0.00    +0.009 C 
ATOM     17  C   LIG    1       -6.531  -1.869   1.350  0.00  0.00    +0.033 C 
ENDBRANCH  10  17
ENDBRANCH   9  13
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  18
ATOM     18  C   LIG    1        4.831   1.649   0.650  0.00  0.00    +0.083 C 
BRANCH  18  19
ATOM     19  C   LIG    1        5.694   0.460   0.367  0.00  0.00    +0.058 A 
ATOM     20  C   LIG    1        6.747   0.358  -0.462  0.00  0.00    +0.204 A 
ATOM     21  N   LIG    1        7.347  -0.861  -0.466  0.00  0.00    -0.287 N 
ATOM     22  H   LIG    1        8.143  -1.069  -1.048  0.00  0.00    +0.172 HD
ATOM     23  C   LIG    1        6.813  -1.807   0.368  0.00  0.00    +0.291 A 
ATOM     24  O   LIG    1        7.192  -2.954   0.523  0.00  0.00    -0.260 OA
ATOM     25  S   LIG    1        5.450  -1.063   1.215  0.00  0.00    -0.028 S 
BRANCH  20  26
ATOM     26  O   LIG    1        7.284   1.295  -1.283  0.00  0.00    -0.493 OA
ATOM     27  H   LIG    1        6.761   2.110  -1.216  0.00  0.00    +0.294 HD
ENDBRANCH  20  26
ENDBRANCH  18  19
ENDBRANCH   4  18
TORSDOF 8