REMARK  Name = BDB039769
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.111   1.832  -1.333  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.425   0.871  -2.300  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.882   0.010  -2.288  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.840   2.775  -1.059  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.064  -0.460   0.602  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        2.960  -0.576  -0.266  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        1.972   0.411  -0.233  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.993   1.508   0.611  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.817   2.245   0.323  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.146   1.559  -0.673  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.070   1.637   1.494  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        0.858   0.435  -1.014  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.077   0.650   1.475  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.368  -1.079   1.237  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.082  -1.427   0.631  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        5.143  -2.426  -0.435  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -2.950   0.646  -2.905  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1       -3.295   1.826  -3.672  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.966  -0.657  -3.539  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -4.024   0.561  -1.504  0.00  0.00    +0.134 A 
ATOM     21  C   LIG    1       -3.656  -0.226  -0.411  0.00  0.00    +0.097 A 
ATOM     22  C   LIG    1       -4.556  -0.259   0.679  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1       -4.224  -1.031   1.800  0.00  0.00    +0.011 A 
ATOM     24  C   LIG    1       -3.032  -1.741   1.831  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -2.205  -1.654   0.732  0.00  0.00    +0.111 A 
ATOM     26  C   LIG    1       -5.758   0.472   0.647  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -6.087   1.251  -0.457  0.00  0.00    +0.003 A 
ATOM     28  N   LIG    1       -2.492  -0.919  -0.365  0.00  0.00    -0.253 NA
ATOM     29  C   LIG    1       -5.218   1.300  -1.538  0.00  0.00    +0.031 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4