REMARK  Name = BDB059279
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.216   1.017   0.262  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1        1.398   0.815  -0.431  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        1.437   0.077  -1.137  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.198   1.467   1.405  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -3.389  -0.005  -0.248  0.00  0.00    +0.124 A 
ATOM      6  C   LIG    1       -2.178   0.370   0.347  0.00  0.00    +0.059 A 
ATOM      7  C   LIG    1       -1.039   0.624  -0.431  0.00  0.00    +0.044 A 
ATOM      8  C   LIG    1       -1.120   0.526  -1.821  0.00  0.00    +0.051 A 
ATOM      9  C   LIG    1       -2.329   0.161  -2.402  0.00  0.00    +0.128 A 
ATOM     10  F   LIG    1       -2.410   0.072  -3.736  0.00  0.00    -0.205 F 
ATOM     11  C   LIG    1       -3.460  -0.107  -1.634  0.00  0.00    +0.084 A 
BRANCH   5  12
ATOM     12  O   LIG    1       -4.407  -0.223   0.635  0.00  0.00    -0.489 OA
BRANCH  12  14
ATOM     13  C   LIG    1       -6.571   0.410  -0.249  0.00  0.00    +0.051 C 
ATOM     14  C   LIG    1       -5.654  -0.740   0.160  0.00  0.00    +0.167 C 
ATOM     15  C   LIG    1       -6.277  -1.516   1.318  0.00  0.00    +0.051 C 
ENDBRANCH  12  14
ENDBRANCH   5  12
ENDBRANCH   1   7
BRANCH   2  16
ATOM     16  N   LIG    1        2.676   0.905   0.428  0.00  0.00    -0.108 NA
ATOM     17  H   LIG    1        2.453   1.282   1.364  0.00  0.00    +0.172 HD
BRANCH  16  18
ATOM     18  S   LIG    1        3.475  -0.597   0.623  0.00  0.00    +0.076 S 
ATOM     19  O   LIG    1        2.905  -1.532  -0.326  0.00  0.00    -0.152 OA
ATOM     20  O   LIG    1        3.485  -0.871   2.044  0.00  0.00    -0.152 OA
BRANCH  18  21
ATOM     21  C   LIG    1        5.112  -0.210   0.120  0.00  0.00    +0.142 A 
ATOM     22  C   LIG    1        5.341   0.148  -1.202  0.00  0.00    +0.150 A 
ATOM     23  F   LIG    1        4.338   0.222  -2.087  0.00  0.00    -0.203 F 
ATOM     24  C   LIG    1        6.631   0.448  -1.632  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1        7.695   0.385  -0.731  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1        7.466   0.021   0.598  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        6.173  -0.279   1.029  0.00  0.00    +0.031 A 
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   2  16
TORSDOF 6