REMARK  Name = BDB028689
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.664  -0.106   1.631  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.719  -0.040   1.319  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.102  -1.365   1.247  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        2.393  -1.801   0.964  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        3.353  -0.801   0.740  0.00  0.00    -0.019 A 
ATOM      6  C   LIG    1        2.988   0.561   0.803  0.00  0.00    +0.052 A 
ATOM      7  O   LIG    1        0.027  -2.159   1.491  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        1.671   0.970   1.084  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1       -1.085  -1.370   1.728  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.467   1.014   1.796  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -1.071   1.919   1.549  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -3.137   0.984   1.809  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -3.539   0.211   2.965  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -3.564   2.365   1.672  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -3.002   0.581  -0.902  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -3.585   0.163   0.304  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -4.514  -0.880   0.288  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -4.840  -1.511  -0.920  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -4.219  -1.127  -2.107  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -3.297  -0.084  -2.098  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -2.643   2.765  -1.556  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -2.089   1.604  -0.930  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -5.221  -1.239   1.402  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -4.774  -2.496   1.915  0.00  0.00    +0.277 C 
ENDBRANCH  17  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   8  25
ATOM     25  O   LIG    1        1.239   2.267   1.148  0.00  0.00    -0.494 OA
ATOM     26  C   LIG    1        2.171   3.278   0.779  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   5  27
ATOM     27  C   LIG    1        4.784  -1.183   0.427  0.00  0.00    +0.178 C 
BRANCH  27  28
ATOM     28  N   LIG    1        5.132  -0.870  -0.952  0.00  0.00    -0.267 N 
ATOM     29  N   LIG    1        5.762   0.289  -1.245  0.00  0.00    -0.179 NA
ATOM     30  C   LIG    1        5.934   0.228  -2.568  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1        5.424  -0.961  -3.121  0.00  0.00    +0.041 A 
ATOM     32  C   LIG    1        4.915  -1.655  -2.050  0.00  0.00    +0.108 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 8