REMARK  Name = BDB016543
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.238   1.481  -0.267  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1       -2.833   0.646  -1.203  0.00  0.00    +0.333 A 
ATOM      3  O   LIG    1       -4.053   0.463  -1.219  0.00  0.00    -0.246 OA
ATOM      4  N   LIG    1       -1.986   0.024  -2.117  0.00  0.00    -0.296 N 
ATOM      5  C   LIG    1       -2.580  -0.866  -3.108  0.00  0.00    +0.154 C 
ATOM      6  C   LIG    1       -0.580   0.222  -2.106  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1       -0.015   1.092  -1.174  0.00  0.00    +0.065 A 
ATOM      8  C   LIG    1        1.368   1.325  -1.138  0.00  0.00    +0.043 A 
ATOM      9  C   LIG    1        2.202   0.647  -2.026  0.00  0.00    +0.106 A 
ATOM     10  C   LIG    1        1.659  -0.218  -2.976  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1        0.276  -0.429  -3.012  0.00  0.00    +0.028 A 
ATOM     12  C   LIG    1       -0.886   1.773  -0.205  0.00  0.00    +0.265 A 
ATOM     13  O   LIG    1       -0.384   2.554   0.598  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   9  14
ATOM     14  S   LIG    1        3.951   0.949  -2.001  0.00  0.00    +0.059 S 
ATOM     15  O   LIG    1        4.168   2.270  -1.458  0.00  0.00    -0.153 OA
ATOM     16  O   LIG    1        4.460   0.585  -3.308  0.00  0.00    -0.153 OA
BRANCH  14  17
ATOM     17  N   LIG    1        4.554  -0.201  -0.940  0.00  0.00    -0.184 NA
ATOM     18  H   LIG    1        5.042  -0.974  -1.390  0.00  0.00    +0.149 HD
BRANCH  17  19
ATOM     19  C   LIG    1        4.013  -0.403   0.409  0.00  0.00    +0.037 C 
ATOM     20  C   LIG    1        3.857   0.736   1.387  0.00  0.00    +0.025 C 
ATOM     21  C   LIG    1        4.982  -0.237   1.561  0.00  0.00    +0.025 C 
ATOM     22  C   LIG    1        3.065  -1.573   0.510  0.00  0.00    +0.029 C 
ENDBRANCH  17  19
ENDBRANCH  14  17
ENDBRANCH   9  14
BRANCH   1  23
ATOM     23  C   LIG    1       -3.101   2.094   0.734  0.00  0.00    +0.207 C 
BRANCH  23  28
ATOM     24  C   LIG    1       -4.549  -1.455   4.112  0.00  0.00    +0.069 C 
ATOM     25  C   LIG    1       -3.893  -0.377   3.341  0.00  0.00    +0.081 A 
ATOM     26  N   LIG    1       -2.776   0.198   3.804  0.00  0.00    -0.083 NA
ATOM     27  O   LIG    1       -2.425   1.151   2.863  0.00  0.00    -0.358 OA
ATOM     28  C   LIG    1       -3.328   1.136   1.846  0.00  0.00    +0.157 A 
ATOM     29  C   LIG    1       -4.282   0.182   2.105  0.00  0.00    +0.072 A 
ENDBRANCH  23  28
ENDBRANCH   1  23
TORSDOF 5