REMARK  Name = BDB039886
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.365  -1.672   1.029  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.776  -2.399   1.411  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.873  -0.631   0.234  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.560   0.326  -0.087  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.523  -0.796  -0.121  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.166   0.273  -0.690  0.00  0.00    -0.447 OA
ATOM      7  C   LIG    1        2.454  -0.095  -0.939  0.00  0.00    +0.173 A 
ATOM      8  C   LIG    1        2.658  -1.407  -0.542  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1        3.929  -1.968  -0.724  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.938  -1.176  -1.301  0.00  0.00    +0.027 A 
ATOM     11  C   LIG    1        4.728   0.158  -1.712  0.00  0.00    +0.069 A 
ATOM     12  C   LIG    1        3.443   0.706  -1.510  0.00  0.00    +0.187 A 
ATOM     13  F   LIG    1        3.144   1.962  -1.876  0.00  0.00    -0.200 F 
ATOM     14  C   LIG    1        1.415  -1.853  -0.016  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.822   0.862  -2.269  0.00  0.00    -0.334 N 
ATOM     16  C   LIG    1        6.294   0.280  -3.531  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        5.735   2.325  -2.291  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.961  -1.834   1.465  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -2.964  -2.931   2.413  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.720  -1.910   0.238  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.404   0.451   2.106  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.306  -0.362   2.383  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -2.430  -0.024   3.429  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -2.651   1.129   4.184  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -3.752   1.937   3.910  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -4.632   1.593   2.884  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -5.337   0.114   1.167  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -6.167   0.398  -1.055  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.215   0.935  -0.002  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6