REMARK  Name = BDB039854
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.324   0.512   0.878  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.641   0.884  -0.429  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.074   0.838  -1.151  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.160   0.380   1.759  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.580  -0.192   0.226  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        4.343   0.117  -0.375  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.190   0.106   0.413  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.171  -0.204   1.763  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.817  -0.099   2.169  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.090   0.269   1.052  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.384  -0.532   2.378  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.933   0.392  -0.025  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.558  -0.524   1.598  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.778   0.311  -1.878  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        6.773  -0.215  -0.513  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        8.045  -0.117   0.202  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -2.172   1.185  -0.978  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.685   2.280  -0.185  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.072   1.310  -2.417  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -3.082  -0.304  -0.656  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -4.374  -0.301  -0.067  0.00  0.00    -0.015 A 
ATOM     22  C   LIG    1       -4.940  -1.584   0.142  0.00  0.00    +0.006 A 
ATOM     23  C   LIG    1       -4.298  -2.773  -0.223  0.00  0.00    +0.003 A 
ATOM     24  C   LIG    1       -3.049  -2.726  -0.820  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -2.449  -1.494  -1.034  0.00  0.00    +0.150 A 
ATOM     26  F   LIG    1       -1.237  -1.484  -1.609  0.00  0.00    -0.203 F 
BRANCH  21  27
ATOM     27  C   LIG    1       -5.181   1.032   0.341  0.00  0.00    +0.021 C 
ATOM     28  C   LIG    1       -6.688   0.975   0.748  0.00  0.00    +0.008 C 
ATOM     29  C   LIG    1       -7.040   1.284  -0.716  0.00  0.00    +0.001 C 
ATOM     30  C   LIG    1       -5.659   1.953  -0.831  0.00  0.00    +0.008 C 
ENDBRANCH  21  27
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5