REMARK  Name = BDB049861
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.673   0.433   0.675  0.00  0.00    +0.001 A 
ATOM      2  C   LIG    1        1.713  -0.946   1.036  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1        0.410  -1.314   1.400  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1        0.098  -2.622   1.809  0.00  0.00    +0.026 A 
ATOM      5  C   LIG    1        1.127  -3.566   1.856  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        2.428  -3.222   1.511  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1       -0.379  -0.187   1.264  0.00  0.00    -0.342 N 
ATOM      8  C   LIG    1        2.733  -1.920   1.104  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1        0.387   0.882   0.862  0.00  0.00    +0.095 A 
ENDROOT
BRANCH   1  14
ATOM     10  O   LIG    1        5.157   0.150  -4.027  0.00  0.00    -0.262 OA
ATOM     11  C   LIG    1        4.722   0.607  -2.984  0.00  0.00    +0.283 C 
ATOM     12  S   LIG    1        3.417  -0.104  -2.059  0.00  0.00    -0.026 S 
ATOM     13  C   LIG    1        3.498   1.125  -0.851  0.00  0.00    +0.080 C 
ATOM     14  C   LIG    1        2.735   1.278   0.240  0.00  0.00    +0.030 C 
ATOM     15  C   LIG    1        4.564   2.100  -1.199  0.00  0.00    +0.258 C 
ATOM     16  O   LIG    1        4.863   3.087  -0.547  0.00  0.00    -0.269 OA
ATOM     17  N   LIG    1        5.166   1.729  -2.364  0.00  0.00    -0.243 N 
ATOM     18  H   LIG    1        5.915   2.273  -2.759  0.00  0.00    +0.159 HD
ENDBRANCH   1  14
BRANCH   7  19
ATOM     19  C   LIG    1       -1.807  -0.098   1.549  0.00  0.00    +0.157 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.630  -0.035   0.284  0.00  0.00    -0.027 A 
ATOM     21  C   LIG    1       -3.329   1.135  -0.052  0.00  0.00    +0.017 A 
ATOM     22  C   LIG    1       -4.104   1.206  -1.224  0.00  0.00    +0.055 A 
ATOM     23  C   LIG    1       -4.159   0.089  -2.069  0.00  0.00    +0.012 A 
ATOM     24  C   LIG    1       -3.469  -1.077  -1.744  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -2.711  -1.140  -0.575  0.00  0.00    +0.005 A 
BRANCH  22  26
ATOM     26  C   LIG    1       -4.829   2.480  -1.585  0.00  0.00    +0.417 C 
ATOM     27  F   LIG    1       -5.265   3.169  -0.493  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1       -5.932   2.271  -2.356  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1       -4.042   3.345  -2.281  0.00  0.00    -0.166 F 
ENDBRANCH  22  26
ENDBRANCH  19  20
ENDBRANCH   7  19
TORSDOF 4