REMARK  Name = BDB058686
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.256  -1.972   3.538  0.00  0.00    +0.066 C 
ATOM      2  C   LIG    1        1.420  -1.456   3.114  0.00  0.00    +0.083 C 
ATOM      3  C   LIG    1        1.832  -0.978   1.755  0.00  0.00    +0.265 C 
ATOM      4  O   LIG    1        1.093  -1.044   0.783  0.00  0.00    -0.269 OA
ATOM      5  N   LIG    1        3.129  -0.465   1.780  0.00  0.00    -0.197 N 
ATOM      6  C   LIG    1        3.776  -0.545   2.999  0.00  0.00    +0.290 C 
ATOM      7  O   LIG    1        4.915  -0.221   3.296  0.00  0.00    -0.262 OA
ATOM      8  S   LIG    1        2.740  -1.274   4.209  0.00  0.00    -0.025 S 
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1        3.771   0.084   0.611  0.00  0.00    +0.045 A 
ATOM     10  C   LIG    1        4.848   0.986   0.718  0.00  0.00    +0.025 A 
ATOM     11  C   LIG    1        5.477   1.527  -0.413  0.00  0.00    +0.017 A 
ATOM     12  C   LIG    1        5.032   1.183  -1.689  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1        3.982   0.279  -1.827  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1        3.359  -0.256  -0.691  0.00  0.00    +0.025 A 
BRANCH  12  15
ATOM     15  C   LIG    1        5.671   1.725  -2.909  0.00  0.00    +0.337 C 
ATOM     16  O   LIG    1        5.879   1.056  -3.905  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1        5.957   3.041  -2.815  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1        5.582   3.486  -2.033  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   5   9
BRANCH   1  21
ATOM     19  C   LIG    1       -2.510  -1.633   1.260  0.00  0.00    +0.138 A 
ATOM     20  O   LIG    1       -1.341  -1.203   1.817  0.00  0.00    -0.455 OA
ATOM     21  C   LIG    1       -0.922  -2.108   2.759  0.00  0.00    +0.130 A 
ATOM     22  C   LIG    1       -1.896  -3.094   2.841  0.00  0.00    +0.050 A 
ATOM     23  C   LIG    1       -2.900  -2.796   1.887  0.00  0.00    +0.050 A 
BRANCH  19  30
ATOM     24  C   LIG    1       -2.910   2.936  -0.697  0.00  0.00    +0.044 C 
ATOM     25  C   LIG    1       -3.258   1.473  -0.782  0.00  0.00    -0.047 A 
ATOM     26  C   LIG    1       -4.070   0.973  -1.817  0.00  0.00    -0.045 A 
ATOM     27  C   LIG    1       -4.621   1.872  -2.890  0.00  0.00    +0.044 C 
ATOM     28  C   LIG    1       -4.353  -0.397  -1.854  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1       -3.838  -1.247  -0.861  0.00  0.00    +0.137 A 
ATOM     30  C   LIG    1       -3.043  -0.785   0.193  0.00  0.00    +0.048 A 
ATOM     31  C   LIG    1       -2.761   0.594   0.203  0.00  0.00    +0.017 A 
BRANCH  29  32
ATOM     32  N   LIG    1       -4.149  -2.651  -0.994  0.00  0.00    +0.057 N 
ATOM     33  O   LIG    1       -3.279  -3.383  -1.481  0.00  0.00    -0.126 OA
ATOM     34  O   LIG    1       -5.277  -3.009  -0.629  0.00  0.00    -0.126 OA
ENDBRANCH  29  32
ENDBRANCH  19  30
ENDBRANCH   1  21
TORSDOF 6