REMARK  Name = BDB039755
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.164  -1.234   1.230  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.340  -0.571   0.849  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.346  -0.012  -0.000  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.155  -2.171   2.014  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.391  -0.235  -0.743  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.503  -1.066  -0.030  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.163  -0.686   0.070  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.631   0.456  -0.500  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.254   0.455  -0.159  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.021  -0.684   0.597  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.489   1.290  -1.226  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.198  -1.375   0.736  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.845   0.925  -1.337  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.699   0.533  -1.105  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.748  -0.560  -0.899  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -6.284  -1.731  -0.204  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.844  -1.161   1.241  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        4.047  -2.421   0.561  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.028  -1.006   2.668  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.953  -0.005   0.461  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1        4.661   0.591  -0.767  0.00  0.00    +0.143 A 
ATOM     22  C   LIG    1        5.571   1.480  -1.343  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1        6.768   1.775  -0.688  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1        7.058   1.187   0.543  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        6.152   0.298   1.120  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1        3.482   0.339  -1.414  0.00  0.00    -0.505 OA
ATOM     27  H   LIG    1        3.601   0.572  -2.355  0.00  0.00    +0.292 HD
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5