REMARK  Name = BDB046828
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.003  -0.404  -0.404  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        1.631  -0.978   0.699  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        2.808  -0.418   1.210  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        3.371   0.724   0.624  0.00  0.00    -0.042 A 
ATOM      5  C   LIG    1        2.735   1.299  -0.482  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        1.561   0.736  -0.988  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.143  -0.838  -1.005  0.00  0.00    -0.492 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -0.800  -2.006  -0.504  0.00  0.00    +0.233 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -1.717  -1.692   0.683  0.00  0.00    +0.076 C 
BRANCH   9  13
ATOM     10  C   LIG    1       -5.293   0.433  -0.516  0.00  0.00    -0.048 A 
ATOM     11  C   LIG    1       -4.097   1.124  -0.292  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -2.944   0.438   0.096  0.00  0.00    +0.004 A 
ATOM     13  C   LIG    1       -2.968  -0.951   0.274  0.00  0.00    -0.044 A 
ATOM     14  C   LIG    1       -4.166  -1.641   0.052  0.00  0.00    +0.004 A 
ATOM     15  C   LIG    1       -5.319  -0.955  -0.336  0.00  0.00    +0.004 A 
BRANCH  10  17
ATOM     16  C   LIG    1       -7.347   1.626   0.290  0.00  0.00    +0.009 C 
ATOM     17  C   LIG    1       -6.541   1.176  -0.919  0.00  0.00    +0.032 C 
ENDBRANCH  10  17
ENDBRANCH   9  13
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  18
ATOM     18  C   LIG    1        4.662   1.299   1.151  0.00  0.00    +0.083 C 
BRANCH  18  19
ATOM     19  C   LIG    1        5.936   0.713   0.608  0.00  0.00    +0.058 A 
ATOM     20  C   LIG    1        6.202  -0.218  -0.329  0.00  0.00    +0.204 A 
ATOM     21  N   LIG    1        7.525  -0.467  -0.520  0.00  0.00    -0.287 N 
ATOM     22  H   LIG    1        7.847  -1.143  -1.195  0.00  0.00    +0.172 HD
ATOM     23  C   LIG    1        8.406   0.243   0.246  0.00  0.00    +0.291 A 
ATOM     24  O   LIG    1        9.622   0.173   0.234  0.00  0.00    -0.260 OA
ATOM     25  S   LIG    1        7.462   1.308   1.287  0.00  0.00    -0.028 S 
BRANCH  20  26
ATOM     26  O   LIG    1        5.366  -0.943  -1.111  0.00  0.00    -0.493 OA
ATOM     27  H   LIG    1        4.445  -0.693  -0.926  0.00  0.00    +0.294 HD
ENDBRANCH  20  26
ENDBRANCH  18  19
ENDBRANCH   4  18
TORSDOF 8