REMARK  Name = BDB029994
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.245   0.191   0.466  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        0.273   1.115   0.806  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        0.452   2.120   0.722  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.954  -0.977   0.211  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        5.011   0.091   0.037  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        3.659  -0.284   0.112  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        2.656   0.656   0.405  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        3.020   1.983   0.625  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        2.085   2.907   0.902  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        4.359   2.366   0.556  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        4.809   4.007   0.832  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        5.352   1.430   0.265  0.00  0.00    +0.033 A 
BRANCH   5  16
ATOM     13  C   LIG    1        9.238  -2.269  -1.078  0.00  0.00    +0.150 C 
ATOM     14  N   LIG    1        7.869  -1.956  -0.757  0.00  0.00    -0.339 N 
ATOM     15  C   LIG    1        7.354  -0.711  -0.524  0.00  0.00    +0.115 A 
ATOM     16  C   LIG    1        6.014  -0.918  -0.267  0.00  0.00    +0.089 A 
ATOM     17  N   LIG    1        5.722  -2.262  -0.341  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1        6.854  -2.858  -0.635  0.00  0.00    +0.199 A 
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -1.173   0.691   0.512  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -1.186  -0.300   0.216  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.937   1.647  -0.675  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.310   2.953  -0.615  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.954   0.878  -1.899  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.600   1.786  -0.024  0.00  0.00    +0.190 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.493   0.561  -0.252  0.00  0.00    +0.013 C 
ATOM     26  C   LIG    1       -5.960   0.912   0.044  0.00  0.00    +0.023 C 
ATOM     27  C   LIG    1       -6.909  -0.236  -0.347  0.00  0.00    +0.051 C 
ATOM     28  C   LIG    1       -6.270  -1.622  -0.171  0.00  0.00    +0.018 C 
ATOM     29  C   LIG    1       -5.206  -1.623   0.918  0.00  0.00    +0.002 C 
ATOM     30  C   LIG    1       -4.064  -0.654   0.595  0.00  0.00    +0.005 C 
BRANCH  27  31
ATOM     31  N   LIG    1       -8.146  -0.134   0.428  0.00  0.00    -0.327 NA
ATOM     32  H   LIG    1       -7.949  -0.260   1.420  0.00  0.00    +0.118 HD
ATOM     33  H   LIG    1       -8.542   0.800   0.329  0.00  0.00    +0.118 HD
ENDBRANCH  27  31
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 7