REMARK  Name = BDB039822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.608   0.269   0.506  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.508   1.266   0.112  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.242   2.044  -0.478  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.969  -0.717   1.134  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.160  -0.287  -0.953  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.997  -0.875  -0.418  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.828  -0.113  -0.352  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.724   1.194  -0.792  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.382   1.584  -0.540  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.743   0.496   0.035  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.861   1.796  -1.342  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.638  -0.538   0.148  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.050   1.042  -1.416  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        7.616  -0.248  -1.151  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        6.364  -1.001  -1.065  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        6.471  -2.320  -0.440  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -2.987   1.511   0.840  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1       -3.495   2.692   0.172  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.740   1.484   2.264  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -4.009   0.157   0.346  0.00  0.00    +0.134 A 
ATOM     21  C   LIG    1       -5.189  -0.064   1.063  0.00  0.00    +0.099 A 
ATOM     22  C   LIG    1       -5.980  -1.171   0.671  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1       -7.166  -1.437   1.369  0.00  0.00    +0.013 A 
ATOM     24  C   LIG    1       -7.554  -0.614   2.417  0.00  0.00    +0.041 A 
ATOM     25  C   LIG    1       -6.735   0.450   2.720  0.00  0.00    +0.130 A 
ATOM     26 CL   LIG    1       -7.135   1.535   3.986  0.00  0.00    -0.062 Cl
ATOM     27  C   LIG    1       -5.594  -1.992  -0.402  0.00  0.00    +0.010 A 
ATOM     28  C   LIG    1       -4.430  -1.726  -1.113  0.00  0.00    +0.003 A 
ATOM     29  N   LIG    1       -5.589   0.738   2.072  0.00  0.00    -0.233 NA
ATOM     30  C   LIG    1       -3.636  -0.647  -0.745  0.00  0.00    +0.031 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4