REMARK  Name = BDB039269
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.125   0.834   0.426  0.00  0.00    -0.118 S 
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1       -4.480  -1.979   1.453  0.00  0.00    +0.047 C 
ATOM      3  C   LIG    1       -3.771  -0.999   0.565  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1       -4.401  -0.448  -0.558  0.00  0.00    +0.124 A 
ATOM      5  C   LIG    1       -3.729   0.446  -1.392  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -2.427   0.838  -1.083  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -1.788   0.320   0.045  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1       -2.464  -0.588   0.870  0.00  0.00    +0.021 A 
BRANCH   4   9
ATOM      9  O   LIG    1       -5.673  -0.832  -0.888  0.00  0.00    -0.481 OA
BRANCH   9  10
ATOM     10  C   LIG    1       -6.639   0.079  -0.360  0.00  0.00    +0.349 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -7.174   1.053  -1.397  0.00  0.00    +0.343 C 
ATOM     12  O   LIG    1       -6.846   1.162  -2.567  0.00  0.00    -0.247 OA
BRANCH  11  13
ATOM     13  O   LIG    1       -8.126   1.865  -0.885  0.00  0.00    -0.478 OA
ATOM     14  H   LIG    1       -8.383   2.431  -1.644  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   4   9
ENDBRANCH   1   7
BRANCH   1  15
ATOM     15  C   LIG    1        0.748  -0.728   0.059  0.00  0.00    +0.139 C 
BRANCH  15  16
ATOM     16  C   LIG    1        2.219  -0.590   0.272  0.00  0.00    +0.113 A 
ATOM     17  S   LIG    1        3.235   0.117  -0.920  0.00  0.00    -0.050 S 
ATOM     18  C   LIG    1        4.572  -0.170   0.131  0.00  0.00    +0.132 A 
ATOM     19  N   LIG    1        4.220  -0.772   1.253  0.00  0.00    -0.141 NA
ATOM     20  N   LIG    1        2.866  -1.016   1.336  0.00  0.00    -0.145 NA
BRANCH  18  21
ATOM     21  C   LIG    1        5.957   0.208  -0.210  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1        6.994  -0.149   0.674  0.00  0.00    +0.013 A 
ATOM     23  C   LIG    1        8.325   0.182   0.405  0.00  0.00    +0.039 A 
ATOM     24  C   LIG    1        8.633   0.876  -0.755  0.00  0.00    +0.123 A 
ATOM     25  F   LIG    1        9.907   1.195  -1.018  0.00  0.00    -0.205 F 
ATOM     26  C   LIG    1        7.636   1.246  -1.648  0.00  0.00    +0.039 A 
ATOM     27  C   LIG    1        6.304   0.914  -1.377  0.00  0.00    +0.013 A 
ENDBRANCH  18  21
ENDBRANCH  15  16
ENDBRANCH   1  15
TORSDOF 8