REMARK  Name = BDB006866
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.001  -1.352  -0.122  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.762  -1.948  -0.320  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        0.482  -1.445  -0.742  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.443  -2.468  -0.698  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1        2.766  -2.242  -1.068  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        3.125  -0.972  -1.500  0.00  0.00    +0.149 A 
ATOM      7  C   LIG    1        2.174   0.043  -1.561  0.00  0.00    +0.130 A 
ATOM      8  F   LIG    1        4.396  -0.753  -1.857  0.00  0.00    -0.203 F 
ATOM      9  C   LIG    1        0.850  -3.764  -0.190  0.00  0.00    +0.008 C 
ATOM     10  C   LIG    1        1.125  -4.945  -1.124  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        1.360  -4.068   1.224  0.00  0.00    +0.017 C 
ATOM     12  C   LIG    1        0.839  -0.184  -1.189  0.00  0.00    +0.054 A 
ATOM     13  C   LIG    1       -0.652  -3.408  -0.172  0.00  0.00    +0.124 C 
ATOM     14  O   LIG    1       -2.995  -2.063   0.072  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  15
ATOM     15  S   LIG    1        2.671   1.643  -2.117  0.00  0.00    +0.028 S 
ATOM     16  O   LIG    1        1.599   2.562  -1.772  0.00  0.00    -0.164 OA
ATOM     17  O   LIG    1        3.081   1.493  -3.501  0.00  0.00    -0.164 OA
BRANCH  15  18
ATOM     18  C   LIG    1        4.077   2.152  -1.157  0.00  0.00    +0.094 A 
ATOM     19  C   LIG    1        3.890   2.516   0.181  0.00  0.00    +0.027 A 
ATOM     20  C   LIG    1        4.988   2.925   0.938  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        6.256   2.976   0.357  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        6.433   2.625  -0.982  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        5.341   2.216  -1.747  0.00  0.00    +0.027 A 
ENDBRANCH  15  18
ENDBRANCH   7  15
BRANCH   1  24
ATOM     24  C   LIG    1       -2.088   0.182  -0.122  0.00  0.00    +0.181 C 
BRANCH  24  31
ATOM     25  C   LIG    1       -6.021   2.313   0.086  0.00  0.00    +0.025 C 
ATOM     26  C   LIG    1       -4.762   2.754   0.843  0.00  0.00    +0.065 C 
ATOM     27  N   LIG    1       -4.872   2.472   2.289  0.00  0.00    -0.311 NA
ATOM     28  H   LIG    1       -5.793   2.752   2.622  0.00  0.00    +0.122 HD
ATOM     29  C   LIG    1       -4.679   1.039   2.566  0.00  0.00    +0.096 C 
ATOM     30  C   LIG    1       -3.399   0.456   1.928  0.00  0.00    +0.100 C 
ATOM     31  N   LIG    1       -3.346   0.693   0.469  0.00  0.00    -0.291 NA
ATOM     32  C   LIG    1       -3.476   2.144   0.221  0.00  0.00    +0.103 C 
ENDBRANCH  24  31
ENDBRANCH   1  24
TORSDOF 4