REMARK  Name = BDB039271
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.135  -3.487   1.711  0.00  0.00    -0.118 S 
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1       -2.759  -0.693  -1.766  0.00  0.00    +0.047 C 
ATOM      3  C   LIG    1       -2.150  -0.799  -0.398  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1       -2.316   0.210   0.558  0.00  0.00    +0.125 A 
ATOM      5  C   LIG    1       -1.711   0.114   1.810  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -0.972  -1.022   2.138  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -0.814  -2.058   1.212  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1       -1.419  -1.946  -0.045  0.00  0.00    +0.021 A 
BRANCH   4   9
ATOM      9  O   LIG    1       -3.022   1.345   0.257  0.00  0.00    -0.478 OA
BRANCH   9  10
ATOM     10  C   LIG    1       -4.409   1.207   0.597  0.00  0.00    +0.278 C 
ATOM     11  C   LIG    1       -5.202   1.950  -0.473  0.00  0.00    +0.064 C 
BRANCH  10  12
ATOM     12  C   LIG    1       -4.730   1.805   1.967  0.00  0.00    +0.346 C 
ATOM     13  O   LIG    1       -3.977   2.399   2.722  0.00  0.00    -0.247 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -6.015   1.598   2.336  0.00  0.00    -0.478 OA
ATOM     15  H   LIG    1       -6.072   2.018   3.220  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   9  10
ENDBRANCH   4   9
ENDBRANCH   1   7
BRANCH   1  16
ATOM     16  C   LIG    1        1.170  -3.803   0.237  0.00  0.00    +0.139 C 
BRANCH  16  17
ATOM     17  C   LIG    1        1.968  -2.626  -0.220  0.00  0.00    +0.113 A 
ATOM     18  S   LIG    1        3.224  -1.948   0.736  0.00  0.00    -0.050 S 
ATOM     19  C   LIG    1        3.478  -0.794  -0.520  0.00  0.00    +0.132 A 
ATOM     20  N   LIG    1        2.688  -0.987  -1.560  0.00  0.00    -0.141 NA
ATOM     21  N   LIG    1        1.819  -2.042  -1.391  0.00  0.00    -0.145 NA
BRANCH  19  22
ATOM     22  C   LIG    1        4.494   0.272  -0.436  0.00  0.00    +0.012 A 
ATOM     23  C   LIG    1        4.740   1.060  -1.576  0.00  0.00    +0.052 A 
ATOM     24  C   LIG    1        5.690   2.079  -1.545  0.00  0.00    +0.159 A 
ATOM     25  F   LIG    1        5.905   2.809  -2.648  0.00  0.00    -0.202 F 
ATOM     26  C   LIG    1        6.407   2.337  -0.387  0.00  0.00    +0.158 A 
ATOM     27  F   LIG    1        7.321   3.316  -0.359  0.00  0.00    -0.202 F 
ATOM     28  C   LIG    1        6.183   1.579   0.755  0.00  0.00    +0.042 A 
ATOM     29  C   LIG    1        5.231   0.552   0.731  0.00  0.00    +0.013 A 
ENDBRANCH  19  22
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 8