REMARK  Name = BDB047831
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.072  -0.447  -2.155  0.00  0.00    +0.071 A 
ATOM      2  C   LIG    1       -0.825  -0.630  -0.970  0.00  0.00    +0.053 A 
ATOM      3  C   LIG    1       -1.073  -1.937  -0.533  0.00  0.00    +0.027 A 
ATOM      4  C   LIG    1       -0.597  -3.033  -1.260  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1        0.126  -2.823  -2.444  0.00  0.00    +0.128 A 
ATOM      6  C   LIG    1        0.391  -1.529  -2.902  0.00  0.00    +0.059 A 
ENDROOT
BRANCH   2   7
ATOM      7  N   LIG    1       -1.321   0.514  -0.302  0.00  0.00    -0.326 N 
ATOM      8  C   LIG    1       -1.075   0.562   1.165  0.00  0.00    +0.120 C 
ATOM      9  C   LIG    1       -2.374   0.409   1.987  0.00  0.00    +0.103 C 
ATOM     10  N   LIG    1       -3.385   1.445   1.687  0.00  0.00    -0.302 NA
ATOM     11  C   LIG    1       -4.711   1.017   2.121  0.00  0.00    +0.105 C 
ATOM     12  C   LIG    1       -3.366   1.834   0.260  0.00  0.00    +0.103 C 
ATOM     13  C   LIG    1       -2.733   0.788  -0.685  0.00  0.00    +0.120 C 
ENDBRANCH   2   7
BRANCH   5  14
ATOM     14  N   LIG    1        0.608  -3.978  -3.209  0.00  0.00    +0.056 N 
ATOM     15  O   LIG    1        1.052  -3.774  -4.346  0.00  0.00    -0.126 OA
ATOM     16  O   LIG    1        0.538  -5.091  -2.668  0.00  0.00    -0.126 OA
ENDBRANCH   5  14
BRANCH   1  17
ATOM     17  N   LIG    1        0.202   0.904  -2.552  0.00  0.00    -0.214 N 
ATOM     18  H   LIG    1       -0.357   1.557  -1.992  0.00  0.00    +0.174 HD
BRANCH  17  19
ATOM     19  S   LIG    1        1.816   1.423  -2.539  0.00  0.00    +0.072 S 
ATOM     20  O   LIG    1        2.605   0.558  -3.389  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        1.792   2.856  -2.747  0.00  0.00    -0.150 OA
BRANCH  19  25
ATOM     22  C   LIG    1        3.155   0.713   1.777  0.00  0.00    +0.120 A 
ATOM     23  C   LIG    1        2.501   1.899   1.423  0.00  0.00    +0.047 A 
ATOM     24  C   LIG    1        2.090   2.121   0.108  0.00  0.00    +0.032 A 
ATOM     25  C   LIG    1        2.324   1.140  -0.856  0.00  0.00    +0.109 A 
ATOM     26  C   LIG    1        2.999  -0.037  -0.521  0.00  0.00    +0.032 A 
ATOM     27  C   LIG    1        3.406  -0.252   0.799  0.00  0.00    +0.047 A 
BRANCH  22  29
ATOM     28  C   LIG    1        4.252  -0.512   3.494  0.00  0.00    +0.277 C 
ATOM     29  O   LIG    1        3.491   0.623   3.100  0.00  0.00    -0.495 OA
ENDBRANCH  22  29
ENDBRANCH  19  25
ENDBRANCH  17  19
ENDBRANCH   1  17
TORSDOF 6