REMARK  Name = BDB028604
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.885  -0.828   0.612  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.261  -0.004   0.458  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.759  -0.363  -0.778  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        1.894   0.190  -1.360  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        2.561   1.181  -0.619  0.00  0.00    -0.019 A 
ATOM      6  C   LIG    1        2.072   1.571   0.645  0.00  0.00    +0.052 A 
ATOM      7  O   LIG    1       -0.032  -1.325  -1.321  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        0.920   0.989   1.209  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1       -1.069  -1.616  -0.451  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.709  -0.796   1.728  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -1.566  -0.045   2.401  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -3.219  -1.505   1.809  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -3.852  -0.960   2.996  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -3.023  -2.935   1.684  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -4.108   0.532   0.200  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -4.100  -0.854   0.418  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -4.799  -1.686  -0.462  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -5.479  -1.137  -1.556  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -5.439   0.235  -1.797  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -4.750   1.069  -0.921  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -4.361   2.157   1.818  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -3.440   1.384   1.042  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -4.949  -3.025  -0.227  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -4.161  -3.800  -1.133  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        0.377   1.318   2.422  0.00  0.00    -0.494 OA
ATOM     26  C   LIG    1        1.130   2.191   3.257  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   5  27
ATOM     27  C   LIG    1        3.804   1.830  -1.189  0.00  0.00    +0.178 C 
BRANCH  27  28
ATOM     28  N   LIG    1        4.917   0.893  -1.254  0.00  0.00    -0.267 N 
ATOM     29  N   LIG    1        5.256   0.330  -2.431  0.00  0.00    -0.179 NA
ATOM     30  C   LIG    1        6.297  -0.445  -2.120  0.00  0.00    +0.137 A 
ATOM     31  C   LIG    1        6.644  -0.372  -0.752  0.00  0.00    -0.013 A 
ATOM     32  C   LIG    1        7.736  -1.091  -0.059  0.00  0.00    +0.047 C 
ATOM     33  C   LIG    1        5.730   0.513  -0.222  0.00  0.00    +0.112 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 8