REMARK  Name = BDB028613
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.112  -0.708   2.356  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        1.073  -0.464   1.620  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.993  -1.315   2.207  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        3.317  -1.452   1.797  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        3.737  -0.644   0.725  0.00  0.00    -0.019 A 
ATOM      6  C   LIG    1        2.835   0.258   0.131  0.00  0.00    +0.052 A 
ATOM      7  O   LIG    1        1.409  -1.969   3.246  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        1.499   0.353   0.560  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1        0.091  -1.554   3.371  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.364  -0.124   2.173  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -1.936  -0.266   3.007  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -2.306  -0.720   0.883  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -3.268  -1.638   1.462  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -1.411  -1.153  -0.171  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -3.849   1.491   1.367  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -3.222   0.715   0.378  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -3.377   1.050  -0.976  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -4.075   2.221  -1.309  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -4.638   3.026  -0.318  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -4.531   2.660   1.019  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -5.040   0.730   3.198  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -3.767   1.147   2.693  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -2.835   0.226  -1.920  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -3.380   0.274  -3.233  0.00  0.00    +0.277 C 
ENDBRANCH  17  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   5  25
ATOM     25  C   LIG    1        5.165  -0.723   0.234  0.00  0.00    +0.178 C 
BRANCH  25  26
ATOM     26  N   LIG    1        5.470  -2.027  -0.338  0.00  0.00    -0.267 N 
ATOM     27  N   LIG    1        6.263  -2.890   0.331  0.00  0.00    -0.179 NA
ATOM     28  C   LIG    1        6.337  -3.947  -0.481  0.00  0.00    +0.134 A 
ATOM     29  C   LIG    1        5.609  -3.762  -1.670  0.00  0.00    +0.041 A 
ATOM     30  C   LIG    1        5.065  -2.505  -1.554  0.00  0.00    +0.108 A 
ENDBRANCH  25  26
ENDBRANCH   5  25
BRANCH   8  31
ATOM     31  O   LIG    1        0.645   1.300   0.041  0.00  0.00    -0.488 OA
BRANCH  31  32
ATOM     32  C   LIG    1        0.570   1.287  -1.399  0.00  0.00    +0.174 C 
ATOM     33  C   LIG    1       -0.194   2.441  -1.995  0.00  0.00    +0.048 C 
ATOM     34  C   LIG    1        1.297   2.390  -2.123  0.00  0.00    +0.048 C 
ENDBRANCH  31  32
ENDBRANCH   8  31
TORSDOF 9