REMARK  Name = BDB059229
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.015   0.585   1.008  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        1.780   1.740   1.032  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        1.412   2.598   0.617  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        1.527  -0.525   1.155  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1       -3.071   3.377   0.056  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1       -2.435   2.042   0.309  0.00  0.00    -0.011 A 
ATOM      7  C   LIG    1       -1.056   1.953   0.524  0.00  0.00    +0.139 A 
ATOM      8  F   LIG    1       -0.325   3.078   0.469  0.00  0.00    -0.204 F 
ATOM      9  C   LIG    1       -0.448   0.727   0.784  0.00  0.00    +0.077 A 
ATOM     10  C   LIG    1       -1.246  -0.424   0.836  0.00  0.00    +0.061 A 
ATOM     11  C   LIG    1       -2.630  -0.359   0.637  0.00  0.00    +0.122 A 
ATOM     12  C   LIG    1       -3.217   0.877   0.381  0.00  0.00    +0.051 A 
BRANCH  11  13
ATOM     13  O   LIG    1       -3.250  -1.566   0.730  0.00  0.00    -0.489 OA
BRANCH  13  14
ATOM     14  C   LIG    1       -4.651  -1.777   0.534  0.00  0.00    +0.167 C 
ATOM     15  C   LIG    1       -5.521  -1.160   1.625  0.00  0.00    +0.051 C 
ATOM     16  C   LIG    1       -5.124  -1.499  -0.890  0.00  0.00    +0.051 C 
ENDBRANCH  13  14
ENDBRANCH  11  13
ENDBRANCH   1   9
BRANCH   2  17
ATOM     17  N   LIG    1        3.288   1.527   0.862  0.00  0.00    -0.108 NA
ATOM     18  H   LIG    1        3.572   0.623   1.266  0.00  0.00    +0.172 HD
BRANCH  17  19
ATOM     19  S   LIG    1        3.846   1.672  -0.758  0.00  0.00    +0.074 S 
ATOM     20  O   LIG    1        4.767   2.787  -0.802  0.00  0.00    -0.152 OA
ATOM     21  O   LIG    1        2.696   1.615  -1.639  0.00  0.00    -0.152 OA
BRANCH  19  22
ATOM     22  C   LIG    1        4.768   0.170  -0.952  0.00  0.00    +0.107 A 
ATOM     23  C   LIG    1        6.164   0.198  -0.907  0.00  0.00    +0.028 A 
ATOM     24  C   LIG    1        6.878  -0.990  -1.066  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        6.198  -2.192  -1.273  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        4.803  -2.212  -1.327  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        4.082  -1.029  -1.170  0.00  0.00    +0.028 A 
ENDBRANCH  19  22
ENDBRANCH  17  19
ENDBRANCH   2  17
TORSDOF 6