REMARK  Name = BDB039267
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.203  -1.377   1.272  0.00  0.00    -0.118 S 
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1       -4.324  -2.479  -1.173  0.00  0.00    +0.047 C 
ATOM      3  C   LIG    1       -3.612  -1.690  -0.110  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1       -4.313  -0.796   0.714  0.00  0.00    +0.125 A 
ATOM      5  C   LIG    1       -3.648  -0.121   1.737  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -2.271  -0.288   1.910  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -1.552  -1.137   1.068  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1       -2.229  -1.848   0.073  0.00  0.00    +0.021 A 
BRANCH   4   9
ATOM      9  O   LIG    1       -5.663  -0.693   0.519  0.00  0.00    -0.475 OA
BRANCH   9  10
ATOM     10  C   LIG    1       -6.229   0.606   0.258  0.00  0.00    +0.200 C 
ATOM     11  C   LIG    1       -5.346   1.460  -0.672  0.00  0.00    +0.067 C 
ATOM     12  C   LIG    1       -7.541   0.285  -0.481  0.00  0.00    +0.067 C 
BRANCH  10  13
ATOM     13  C   LIG    1       -6.627   1.367   1.548  0.00  0.00    +0.348 C 
ATOM     14  O   LIG    1       -6.572   0.901   2.679  0.00  0.00    -0.247 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -7.093   2.626   1.351  0.00  0.00    -0.478 OA
ATOM     16  H   LIG    1       -7.166   2.917   0.424  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH  10  13
ENDBRANCH   9  10
ENDBRANCH   4   9
ENDBRANCH   1   7
BRANCH   1  17
ATOM     17  C   LIG    1        0.780   0.323   0.934  0.00  0.00    +0.139 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.270   0.407   0.948  0.00  0.00    +0.113 A 
ATOM     19  S   LIG    1        3.211  -0.111  -0.393  0.00  0.00    -0.050 S 
ATOM     20  C   LIG    1        4.619   0.357   0.487  0.00  0.00    +0.132 A 
ATOM     21  N   LIG    1        4.334   0.879   1.666  0.00  0.00    -0.141 NA
ATOM     22  N   LIG    1        2.982   0.910   1.934  0.00  0.00    -0.145 NA
BRANCH  20  23
ATOM     23  C   LIG    1        5.986   0.202  -0.046  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1        7.064   0.716   0.697  0.00  0.00    +0.011 A 
ATOM     25  C   LIG    1        8.384   0.599   0.244  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        8.665  -0.044  -0.966  0.00  0.00    +0.055 A 
ATOM     27  C   LIG    1        7.598  -0.555  -1.717  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        6.279  -0.436  -1.262  0.00  0.00    +0.011 A 
BRANCH  26  29
ATOM     29  C   LIG    1       10.084  -0.154  -1.471  0.00  0.00    +0.417 C 
ATOM     30  F   LIG    1       11.011  -0.163  -0.473  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       10.305  -1.287  -2.195  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       10.422   0.882  -2.288  0.00  0.00    -0.166 F 
ENDBRANCH  26  29
ENDBRANCH  20  23
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 9