REMARK  Name = BDB000529
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.406   1.019  -0.604  0.00  0.00    -0.027 C 
ATOM      2  C   LIG    1        2.718   0.838  -0.834  0.00  0.00    -0.027 C 
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.587   0.499   0.541  0.00  0.00    +0.053 C 
BRANCH   3   5
ATOM      4  C   LIG    1       -1.755  -0.377   0.009  0.00  0.00    -0.027 C 
ATOM      5  C   LIG    1       -0.419  -0.509   0.064  0.00  0.00    -0.027 C 
BRANCH   4   6
ATOM      6  C   LIG    1       -2.578   0.826   0.372  0.00  0.00    +0.053 C 
BRANCH   6   8
ATOM      7  C   LIG    1       -4.713   0.497   1.744  0.00  0.00    -0.031 C 
ATOM      8  C   LIG    1       -3.378   0.569   1.617  0.00  0.00    -0.027 C 
BRANCH   7   9
ATOM      9  C   LIG    1       -5.750   0.667   0.670  0.00  0.00    +0.027 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -6.449  -0.660   0.368  0.00  0.00    +0.004 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -7.452  -0.571  -0.786  0.00  0.00    +0.000 C 
BRANCH  11  13
ATOM     12  C   LIG    1       -9.469   0.101   0.627  0.00  0.00    +0.004 C 
ATOM     13  C   LIG    1       -8.608   0.412  -0.587  0.00  0.00    -0.003 C 
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   7   9
ENDBRANCH   6   8
ENDBRANCH   4   6
ENDBRANCH   3   5
ENDBRANCH   1   3
BRANCH   2  14
ATOM     14  C   LIG    1        3.705   0.067  -0.007  0.00  0.00    +0.053 C 
BRANCH  14  15
ATOM     15  C   LIG    1        4.211  -1.132  -0.757  0.00  0.00    -0.027 C 
ATOM     16  C   LIG    1        5.441  -1.332  -1.260  0.00  0.00    -0.031 C 
BRANCH  16  17
ATOM     17  C   LIG    1        6.602  -0.380  -1.235  0.00  0.00    +0.027 C 
BRANCH  17  18
ATOM     18  C   LIG    1        7.692  -0.859  -0.277  0.00  0.00    +0.015 C 
BRANCH  18  19
ATOM     19  C   LIG    1        8.879   0.103  -0.265  0.00  0.00    +0.121 C 
BRANCH  19  20
ATOM     20  C   LIG    1        9.970  -0.359   0.673  0.00  0.00    +0.305 C 
ATOM     21  O   LIG    1        9.948  -1.381   1.338  0.00  0.00    -0.251 OA
BRANCH  20  22
ATOM     22  O   LIG    1       11.016   0.499   0.702  0.00  0.00    -0.481 OA
ATOM     23  H   LIG    1       10.906   1.276   0.122  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  14  15
ENDBRANCH   2  14
TORSDOF 15