REMARK  Name = BDB059290
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.246   2.527   1.755  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1        2.450   3.031   1.291  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        3.129   3.152   2.048  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.971   2.537   2.951  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -1.269   0.190   0.202  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1       -0.367   0.769   1.097  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1        0.286   1.964   0.777  0.00  0.00    +0.041 A 
ATOM      8  C   LIG    1        0.006   2.611  -0.429  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -0.902   2.043  -1.321  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -1.534   0.834  -1.008  0.00  0.00    +0.046 A 
BRANCH   5  11
ATOM     11  O   LIG    1       -1.813  -0.987   0.632  0.00  0.00    -0.492 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -2.731  -1.679  -0.214  0.00  0.00    +0.232 C 
BRANCH  12  14
ATOM     13  C   LIG    1       -4.645  -1.322   1.405  0.00  0.00    +0.010 C 
ATOM     14  C   LIG    1       -4.169  -1.165  -0.041  0.00  0.00    +0.020 C 
ATOM     15  C   LIG    1       -5.112  -1.898  -0.994  0.00  0.00    +0.010 C 
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   7
BRANCH   2  16
ATOM     16  N   LIG    1        3.047   2.477   0.001  0.00  0.00    -0.108 NA
ATOM     17  H   LIG    1        3.205   3.170  -0.737  0.00  0.00    +0.172 HD
BRANCH  16  18
ATOM     18  S   LIG    1        4.452   1.519   0.181  0.00  0.00    +0.076 S 
ATOM     19  O   LIG    1        4.869   1.572   1.565  0.00  0.00    -0.152 OA
ATOM     20  O   LIG    1        5.337   1.948  -0.883  0.00  0.00    -0.152 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.857  -0.086  -0.210  0.00  0.00    +0.142 A 
ATOM     22  C   LIG    1        3.054  -0.753   0.706  0.00  0.00    +0.150 A 
ATOM     23  F   LIG    1        2.718  -0.193   1.875  0.00  0.00    -0.203 F 
ATOM     24  C   LIG    1        2.565  -2.023   0.415  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1        2.894  -2.634  -0.795  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1        3.714  -1.972  -1.712  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        4.200  -0.696  -1.422  0.00  0.00    +0.031 A 
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   2  16
TORSDOF 7