REMARK  Name = BDB048591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.269  -1.118   0.592  0.00  0.00    -0.120 S 
ENDROOT
BRANCH   1   8
ATOM      2  C   LIG    1       -5.724   0.109   0.458  0.00  0.00    +0.125 A 
ATOM      3  C   LIG    1       -5.024  -0.162  -0.711  0.00  0.00    -0.001 A 
ATOM      4  C   LIG    1       -5.521  -0.059  -2.123  0.00  0.00    +0.039 C 
ATOM      5  C   LIG    1       -4.470  -0.882  -2.874  0.00  0.00    +0.009 C 
ATOM      6  C   LIG    1       -3.162  -0.738  -2.088  0.00  0.00    +0.037 C 
ATOM      7  C   LIG    1       -3.671  -0.545  -0.689  0.00  0.00    -0.027 A 
ATOM      8  C   LIG    1       -2.983  -0.660   0.511  0.00  0.00    +0.012 A 
ATOM      9  C   LIG    1       -3.690  -0.412   1.693  0.00  0.00    +0.018 A 
ATOM     10  C   LIG    1       -5.044  -0.029   1.669  0.00  0.00    +0.047 A 
BRANCH   2  11
ATOM     11  O   LIG    1       -7.026   0.487   0.302  0.00  0.00    -0.481 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -7.764   0.762   1.496  0.00  0.00    +0.349 C 
BRANCH  12  14
ATOM     13  O   LIG    1      -10.045   1.472   1.910  0.00  0.00    -0.247 OA
ATOM     14  C   LIG    1       -9.178   1.159   1.107  0.00  0.00    +0.343 C 
BRANCH  14  15
ATOM     15  O   LIG    1       -9.396   1.131  -0.231  0.00  0.00    -0.478 OA
ATOM     16  H   LIG    1       -8.570   0.853  -0.688  0.00  0.00    +0.295 HD
ENDBRANCH  14  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH   2  11
ENDBRANCH   1   8
BRANCH   1  17
ATOM     17  C   LIG    1       -0.530   0.529   0.345  0.00  0.00    +0.109 C 
BRANCH  17  18
ATOM     18  C   LIG    1        0.976   0.467   0.371  0.00  0.00    -0.037 A 
ATOM     19  C   LIG    1        1.700   0.176  -0.793  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1        3.098   0.107  -0.770  0.00  0.00    +0.046 A 
ATOM     21  C   LIG    1        3.791   0.324   0.420  0.00  0.00    +0.121 A 
ATOM     22  C   LIG    1        3.073   0.608   1.584  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1        1.678   0.676   1.565  0.00  0.00    +0.008 A 
BRANCH  21  24
ATOM     24  O   LIG    1        5.148   0.287   0.584  0.00  0.00    -0.487 OA
BRANCH  24  25
ATOM     25  C   LIG    1        5.930  -0.039  -0.561  0.00  0.00    +0.264 C 
BRANCH  25  26
ATOM     26  C   LIG    1        7.382  -0.050  -0.144  0.00  0.00    -0.010 A 
ATOM     27  C   LIG    1        7.944  -1.200   0.432  0.00  0.00    +0.010 A 
ATOM     28  C   LIG    1        9.281  -1.207   0.833  0.00  0.00    +0.039 A 
ATOM     29  C   LIG    1       10.052  -0.063   0.667  0.00  0.00    +0.123 A 
ATOM     30  F   LIG    1       11.335  -0.070   1.053  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1        9.511   1.090   0.112  0.00  0.00    +0.039 A 
ATOM     32  C   LIG    1        8.175   1.100  -0.290  0.00  0.00    +0.010 A 
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 10