REMARK  Name = BDB045543
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.397  -0.188  -0.022  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        1.898  -1.328  -0.653  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        3.190  -1.341  -1.184  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        4.003  -0.205  -1.097  0.00  0.00    -0.042 A 
ATOM      5  C   LIG    1        3.498   0.936  -0.458  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        2.204   0.945   0.074  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1        0.121  -0.313   0.453  0.00  0.00    -0.489 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -0.432   0.811   1.144  0.00  0.00    +0.272 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -1.843   0.461   1.607  0.00  0.00    +0.303 C 
BRANCH   9  10
ATOM     10  O   LIG    1       -2.712   0.433   0.472  0.00  0.00    -0.390 OA
BRANCH  10  13
ATOM     11  C   LIG    1       -4.421   0.180  -1.526  0.00  0.00    +0.069 C 
ATOM     12  C   LIG    1       -4.855   0.111  -0.075  0.00  0.00    +0.084 C 
ATOM     13  N   LIG    1       -4.024   0.223   0.921  0.00  0.00    -0.089 NA
BRANCH  12  14
ATOM     14  C   LIG    1       -6.303  -0.087   0.226  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -7.298   0.353  -0.646  0.00  0.00    +0.029 A 
ATOM     16  C   LIG    1       -8.617   0.139  -0.286  0.00  0.00    +0.111 A 
ATOM     17  N   LIG    1       -8.995  -0.468   0.859  0.00  0.00    -0.263 NA
ATOM     18  C   LIG    1       -8.012  -0.871   1.691  0.00  0.00    +0.111 A 
ATOM     19  C   LIG    1       -6.666  -0.703   1.425  0.00  0.00    +0.029 A 
ENDBRANCH  12  14
ENDBRANCH  10  13
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  20
ATOM     20  C   LIG    1        5.405  -0.221  -1.661  0.00  0.00    +0.083 C 
BRANCH  20  21
ATOM     21  C   LIG    1        6.463  -0.404  -0.618  0.00  0.00    +0.058 A 
ATOM     22  C   LIG    1        7.317   0.501  -0.112  0.00  0.00    +0.204 A 
ATOM     23  N   LIG    1        8.184   0.007   0.809  0.00  0.00    -0.287 N 
ATOM     24  H   LIG    1        8.873   0.583   1.267  0.00  0.00    +0.172 HD
ATOM     25  C   LIG    1        8.081  -1.330   1.088  0.00  0.00    +0.291 A 
ATOM     26  O   LIG    1        8.754  -1.975   1.873  0.00  0.00    -0.260 OA
ATOM     27  S   LIG    1        6.779  -1.985   0.087  0.00  0.00    -0.028 S 
BRANCH  22  28
ATOM     28  O   LIG    1        7.429   1.824  -0.393  0.00  0.00    -0.493 OA
ATOM     29  H   LIG    1        6.764   2.064  -1.058  0.00  0.00    +0.294 HD
ENDBRANCH  22  28
ENDBRANCH  20  21
ENDBRANCH   4  20
TORSDOF 9