REMARK  Name = BDB039730
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.724  -0.862   0.876  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.605  -0.266   1.786  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.358   0.571   2.298  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.095  -1.698   0.065  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.061   0.351  -0.010  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.891  -0.302  -0.449  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.722  -0.163   0.302  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.623   0.591   1.457  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.278   0.460   1.893  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.368  -0.362   0.982  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.765   1.263   1.905  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.526  -0.741   0.012  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.955   1.133   1.161  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.519   0.529  -0.016  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.266   0.268  -0.726  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.365  -0.663  -1.849  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        4.221  -0.624   1.881  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1        4.350  -2.028   2.204  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.798   0.382   2.748  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.849  -0.345   0.265  0.00  0.00    +0.144 A 
ATOM     21  C   LIG    1        4.654   0.896  -0.327  0.00  0.00    +0.150 A 
ATOM     22  F   LIG    1        3.971   1.863   0.302  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1        5.150   1.149  -1.603  0.00  0.00    +0.040 A 
ATOM     24  C   LIG    1        5.844   0.150  -2.287  0.00  0.00    +0.003 A 
ATOM     25  C   LIG    1        6.037  -1.100  -1.694  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        5.540  -1.353  -0.414  0.00  0.00    +0.032 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4